./iterations/neb0_image07_iter61_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 16:41:40
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 0.610- 55 1.63 45 1.63 78 1.64 35 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 1.59 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 0.348 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 0.317 0.595 0.614- 39 1.61 51 1.64 99 1.64 94 1.64
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 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 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 0.809 0.124 0.618- 66 1.64 76 1.65 47 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 1.58 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 0.813 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
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 0.835 0.855 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 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 1.62 96 1.65 76 1.67
31 0.593 0.505 0.719- 95 1.65 92 1.67 101 1.68 100 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 0.188 0.552- 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 0.353 0.440 0.594- 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 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
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 0.373 0.688 0.561- 14 1.61 10 1.64
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 0.591- 3 1.63 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 0.867 0.520- 14 1.63 12 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 0.923 0.541 0.679- 29 1.67 24 1.68
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 0.781 0.201 0.556- 21 1.64 17 1.64
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 1.58 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 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.62 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 0.719 0.587- 28 1.65 24 1.67
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 0.880 0.979 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 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.587 0.664- 24 1.63 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.608 0.673- 117 0.97 10 1.64
95 0.550 0.349 0.698- 30 1.61 31 1.65
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.160 0.650 0.625- 114 0.98 10 1.64
100 0.720 0.466 0.765- 115 0.97 31 1.68
101 0.489 0.584 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 0.611 0.230 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.771 0.860 0.696- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.798 0.527 0.766- 100 0.97
116 0.527 0.584 0.804- 101 0.98
117 0.373 0.655 0.707- 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
0.302721940 0.089576520 0.609526710
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341727830 0.348386720 0.536573420
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317175140 0.594973590 0.613883630
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340692050 0.841900010 0.538740240
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809487240 0.124296310 0.617716810
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833677560 0.353663870 0.536151150
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813162530 0.659502360 0.653905690
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835216230 0.855396140 0.545675760
0.963039230 0.388954320 0.650911390
0.539024980 0.225518580 0.652438960
0.593266730 0.505137500 0.718909610
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303004460 0.187541030 0.552419480
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352934270 0.440403330 0.594496350
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193594980 0.406362840 0.513941990
0.262802610 0.072679470 0.356440280
0.150304900 0.073084310 0.637305410
0.009476160 0.147120430 0.336272340
0.897207380 0.231230150 0.658423620
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.373229000 0.688448410 0.560813530
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374224790 0.945273700 0.591469800
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181989790 0.866956670 0.519855540
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922572000 0.540797490 0.678905210
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781208620 0.201328270 0.556422930
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918127570 0.429372760 0.585970960
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701834300 0.437430670 0.514507820
0.754273190 0.099930330 0.359976310
0.664693360 0.109039590 0.653377540
0.503729170 0.188385610 0.338070050
0.391900130 0.151431810 0.662796940
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825008960 0.719007670 0.587461200
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879773650 0.978787540 0.594936300
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688629040 0.907627380 0.519413400
0.771688900 0.624455430 0.359925960
0.664112330 0.587100840 0.663902960
0.515654500 0.683876040 0.334365410
0.405349510 0.608267490 0.673211230
0.550157030 0.349400970 0.697617650
0.541061310 0.276795360 0.585279340
0.835563170 0.785026560 0.699808020
0.119980880 0.368451130 0.672706450
0.160452530 0.649777100 0.624908090
0.720135810 0.465506360 0.764798400
0.489083100 0.584184020 0.765427800
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
0.611451380 0.229885870 0.562447720
0.081041780 0.015903580 0.618896590
0.770593110 0.860366050 0.696412910
0.147303890 0.271673640 0.673935240
0.112009360 0.615465070 0.658486640
0.798116790 0.527462950 0.766499430
0.527220040 0.583962820 0.803943900
0.372501090 0.654626200 0.707271100
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
0.30272194 0.08957652 0.60952671
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34172783 0.34838672 0.53657342
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31717514 0.59497359 0.61388363
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34069205 0.84190001 0.53874024
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80948724 0.12429631 0.61771681
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83367756 0.35366387 0.53615115
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81316253 0.65950236 0.65390569
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83521623 0.85539614 0.54567576
0.96303923 0.38895432 0.65091139
0.53902498 0.22551858 0.65243896
0.59326673 0.50513750 0.71890961
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30300446 0.18754103 0.55241948
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35293427 0.44040333 0.59449635
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19359498 0.40636284 0.51394199
0.26280261 0.07267947 0.35644028
0.15030490 0.07308431 0.63730541
0.00947616 0.14712043 0.33627234
0.89720738 0.23123015 0.65842362
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37322900 0.68844841 0.56081353
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37422479 0.94527370 0.59146980
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18198979 0.86695667 0.51985554
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92257200 0.54079749 0.67890521
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78120862 0.20132827 0.55642293
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91812757 0.42937276 0.58597096
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183430 0.43743067 0.51450782
0.75427319 0.09993033 0.35997631
0.66469336 0.10903959 0.65337754
0.50372917 0.18838561 0.33807005
0.39190013 0.15143181 0.66279694
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82500896 0.71900767 0.58746120
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87977365 0.97878754 0.59493630
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68862904 0.90762738 0.51941340
0.77168890 0.62445543 0.35992596
0.66411233 0.58710084 0.66390296
0.51565450 0.68387604 0.33436541
0.40534951 0.60826749 0.67321123
0.55015703 0.34940097 0.69761765
0.54106131 0.27679536 0.58527934
0.83556317 0.78502656 0.69980802
0.11998088 0.36845113 0.67270645
0.16045253 0.64977710 0.62490809
0.72013581 0.46550636 0.76479840
0.48908310 0.58418402 0.76542780
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
0.61145138 0.22988587 0.56244772
0.08104178 0.01590358 0.61889659
0.77059311 0.86036605 0.69641291
0.14730389 0.27167364 0.67393524
0.11200936 0.61546507 0.65848664
0.79811679 0.52746295 0.76649943
0.52722004 0.58396282 0.80394390
0.37250109 0.65462620 0.70727110
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94981945 0.87286228 14.27979671
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32990533 3.39479168 12.57067038
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09065606 5.79761305 14.38186924
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31981236 8.20374311 12.62143395
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88790270 1.21118302 14.47167176
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12362092 3.44621392 12.56077757
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92371590 6.42640204 15.31949326
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13861421 8.33525371 12.78391709
9.38416243 3.79009536 15.24934375
5.25243189 2.19752521 15.28513117
5.78098086 4.92222144 16.84238429
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95257242 1.82745981 12.94190680
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43910447 4.29143098 13.92767025
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88645144 3.95972955 12.04046848
2.56083273 0.70821201 8.35056882
1.46461904 0.71215690 14.93058721
0.09233874 1.43358855 7.87808077
8.74267582 2.25318058 15.42533787
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63686281 6.70846161 13.13855992
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64656611 9.21104942 13.85676520
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77336675 8.44790322 12.17900924
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98983679 5.26970380 15.90517401
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61234678 1.96180709 13.03569835
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94652884 4.18394557 13.72794014
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83889801 4.26246443 12.05372456
7.34987933 0.97375311 8.43340980
6.47698480 1.06251666 15.30711993
4.90849823 1.83568967 7.92019695
3.81880027 1.47560001 15.52779462
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03915131 7.00624082 13.76285301
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57279597 9.53761900 13.93797726
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71022173 8.84421163 12.16865092
7.51958358 6.08489354 8.43223021
6.47132306 5.72089846 15.55370610
5.02470246 6.66390697 7.83340583
3.94985534 5.92715307 15.77177727
5.36090615 3.40467486 16.34356307
5.27227454 2.69718256 13.71173709
8.14199491 7.64955001 16.39487835
1.16913209 3.59030572 15.75995144
1.56350080 6.33163599 14.64014676
7.01723378 4.53604293 17.91745218
4.76578223 5.69247603 17.93219756
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
5.95817791 2.24008148 13.17684520
0.78969704 0.15496957 14.49931126
7.50890585 8.38368211 16.31533880
1.43537624 2.64727488 15.78873914
1.09145505 5.99728859 15.42681429
7.77710540 5.13976777 17.95730337
5.13740078 5.69032059 18.83454043
3.62976982 6.37888717 16.56972100
--------------------------------------------------------------------------------------------------------
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 1359 (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) : 0.4237851E+04 (-0.2386336E+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 = 46045.41414164
-Hartree energ DENC = -76151.57255077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07737932
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01937924
eigenvalues EBANDS = -1929.10858936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.85091800 eV
energy without entropy = 4237.87029724 energy(sigma->0) = 4237.85737774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666751E+04 (-0.4569065E+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 = 46045.41414164
-Hartree energ DENC = -76151.57255077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07737932
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01465489
eigenvalues EBANDS = -6595.89363389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.90009241 eV
energy without entropy = -428.91474729 energy(sigma->0) = -428.90497737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138986E+03 (-0.5116734E+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 = 46045.41414164
-Hartree energ DENC = -76151.57255077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07737932
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04282262
eigenvalues EBANDS = -7109.82039294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79868372 eV
energy without entropy = -942.84150634 energy(sigma->0) = -942.81295793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224390E+02 (-0.1219823E+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 = 46045.41414164
-Hartree energ DENC = -76151.57255077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07737932
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04622199
eigenvalues EBANDS = -7122.06769608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04258749 eV
energy without entropy = -955.08880948 energy(sigma->0) = -955.05799482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4011380E+00 (-0.4006064E+00)
number of electron 560.0000280 magnetization
augmentation part 51.8971153 magnetization
Broyden mixing:
rms(total) = 0.81209E+01 rms(broyden)= 0.81153E+01
rms(prec ) = 0.84330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -76151.57255077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07737932
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04503387
eigenvalues EBANDS = -7122.46764598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44372551 eV
energy without entropy = -955.48875939 energy(sigma->0) = -955.45873680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081096E+03 (-0.4706134E+02)
number of electron 560.0000243 magnetization
augmentation part 42.2595408 magnetization
Broyden mixing:
rms(total) = 0.37600E+01 rms(broyden)= 0.37577E+01
rms(prec ) = 0.37940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77470.87157960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91905976
PAW double counting = 45879.52066888 -45482.89286498
entropy T*S EENTRO = 0.10998295
eigenvalues EBANDS = -5755.25071805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33413839 eV
energy without entropy = -847.44412135 energy(sigma->0) = -847.37079938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4031841E+00 (-0.1448276E+01)
number of electron 560.0000242 magnetization
augmentation part 41.5711806 magnetization
Broyden mixing:
rms(total) = 0.14678E+01 rms(broyden)= 0.14675E+01
rms(prec ) = 0.14974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
1.2735 1.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77695.75922427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05315526
PAW double counting = 65487.62533623 -65090.69209265
entropy T*S EENTRO = 0.06390573
eigenvalues EBANDS = -5541.35334726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93095433 eV
energy without entropy = -846.99486006 energy(sigma->0) = -846.95225624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.4272889E+00 (-0.1392026E+00)
number of electron 560.0000243 magnetization
augmentation part 41.7852733 magnetization
Broyden mixing:
rms(total) = 0.61994E+00 rms(broyden)= 0.61991E+00
rms(prec ) = 0.63807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
1.0592 1.0592 2.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77799.15751118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00735947
PAW double counting = 75405.57525425 -75008.67013482
entropy T*S EENTRO = 0.02411642
eigenvalues EBANDS = -5441.41406223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50366545 eV
energy without entropy = -846.52778188 energy(sigma->0) = -846.51170426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.6639230E-01 (-0.5965982E-01)
number of electron 560.0000243 magnetization
augmentation part 41.7247777 magnetization
Broyden mixing:
rms(total) = 0.12363E+00 rms(broyden)= 0.12358E+00
rms(prec ) = 0.13661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.4617 1.3674 1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77919.72975054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27981368
PAW double counting = 82739.69308768 -82343.30310786
entropy T*S EENTRO = 0.01838663
eigenvalues EBANDS = -5325.52701538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43727315 eV
energy without entropy = -846.45565978 energy(sigma->0) = -846.44340203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2727673E-01 (-0.1397615E-01)
number of electron 560.0000243 magnetization
augmentation part 41.6720855 magnetization
Broyden mixing:
rms(total) = 0.13496E+00 rms(broyden)= 0.13452E+00
rms(prec ) = 0.15747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.4431 1.4538 1.0224 1.0224 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77957.98775216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39991154
PAW double counting = 82937.67350126 -82541.31256713
entropy T*S EENTRO = 0.07867985
eigenvalues EBANDS = -5288.39308242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40999642 eV
energy without entropy = -846.48867627 energy(sigma->0) = -846.43622304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2062002E-01 (-0.2408464E-02)
number of electron 560.0000241 magnetization
augmentation part 41.6778968 magnetization
Broyden mixing:
rms(total) = 0.85100E-01 rms(broyden)= 0.84540E-01
rms(prec ) = 0.98065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.5120 1.5034 0.9716 0.9716 0.6651 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77962.40033855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41425186
PAW double counting = 82830.64964450 -82434.26633107
entropy T*S EENTRO = 0.09860527
eigenvalues EBANDS = -5284.01652104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38937640 eV
energy without entropy = -846.48798167 energy(sigma->0) = -846.42224483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.2512523E-02 (-0.3221033E-02)
number of electron 560.0000243 magnetization
augmentation part 41.6810213 magnetization
Broyden mixing:
rms(total) = 0.79710E-01 rms(broyden)= 0.79398E-01
rms(prec ) = 0.95562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.5634 1.4584 0.9069 0.9069 1.0530 0.7377 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77969.85217246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55496778
PAW double counting = 82805.62682828 -82409.21190441
entropy T*S EENTRO = 0.09897332
eigenvalues EBANDS = -5276.73486904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38686388 eV
energy without entropy = -846.48583721 energy(sigma->0) = -846.41985499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7517628E-02 (-0.2060593E-02)
number of electron 560.0000243 magnetization
augmentation part 41.6838741 magnetization
Broyden mixing:
rms(total) = 0.86962E-01 rms(broyden)= 0.86923E-01
rms(prec ) = 0.10374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.5340 1.9996 1.0725 1.0725 0.9912 0.9912 0.4720 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -77982.88282941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67462889
PAW double counting = 82733.28628486 -82336.83780139
entropy T*S EENTRO = 0.10462593
eigenvalues EBANDS = -5263.85556777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37934625 eV
energy without entropy = -846.48397218 energy(sigma->0) = -846.41422156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.2740221E-02 (-0.4683438E-02)
number of electron 560.0000242 magnetization
augmentation part 41.6834239 magnetization
Broyden mixing:
rms(total) = 0.85727E-01 rms(broyden)= 0.84800E-01
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
2.5667 2.0383 0.9649 0.9956 0.9956 0.8944 0.8944 0.2651 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78001.65201621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78800412
PAW double counting = 82451.85435609 -82055.35696315
entropy T*S EENTRO = 0.12227655
eigenvalues EBANDS = -5245.26357608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37660603 eV
energy without entropy = -846.49888258 energy(sigma->0) = -846.41736488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5277387E-02 (-0.2486506E-02)
number of electron 560.0000241 magnetization
augmentation part 41.6833573 magnetization
Broyden mixing:
rms(total) = 0.58502E-01 rms(broyden)= 0.58248E-01
rms(prec ) = 0.67801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.5042 2.4723 1.0427 1.0427 0.8486 0.8486 0.6866 0.6866 0.3347 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78006.69042818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79892446
PAW double counting = 82426.40272907 -82029.88854327
entropy T*S EENTRO = 0.12430071
eigenvalues EBANDS = -5240.24962407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37132865 eV
energy without entropy = -846.49562935 energy(sigma->0) = -846.41276221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4014681E-03 (-0.6039782E-03)
number of electron 560.0000241 magnetization
augmentation part 41.6830482 magnetization
Broyden mixing:
rms(total) = 0.65796E-01 rms(broyden)= 0.65765E-01
rms(prec ) = 0.75738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.5890 2.5890 0.9774 0.9774 1.0769 1.0769 0.7962 0.7962 0.5468 0.2927
0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78015.05887464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83750647
PAW double counting = 82338.73021644 -81942.18953892
entropy T*S EENTRO = 0.12835367
eigenvalues EBANDS = -5231.95070578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37173011 eV
energy without entropy = -846.50008379 energy(sigma->0) = -846.41451467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2226991E-02 (-0.3421594E-03)
number of electron 560.0000241 magnetization
augmentation part 41.6850987 magnetization
Broyden mixing:
rms(total) = 0.46031E-01 rms(broyden)= 0.46005E-01
rms(prec ) = 0.53651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
2.9700 2.5421 1.0512 1.0512 1.1527 1.1527 0.8716 0.8145 0.8145 0.4235
0.1916 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78021.92761206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86195906
PAW double counting = 82321.91015000 -81925.34990558
entropy T*S EENTRO = 0.12871481
eigenvalues EBANDS = -5225.12412199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36950312 eV
energy without entropy = -846.49821793 energy(sigma->0) = -846.41240806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1115990E-02 (-0.3332595E-03)
number of electron 560.0000241 magnetization
augmentation part 41.6838172 magnetization
Broyden mixing:
rms(total) = 0.27116E-01 rms(broyden)= 0.26904E-01
rms(prec ) = 0.32407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
3.2223 2.5471 1.4553 1.0197 1.0197 0.9159 0.9159 1.0647 0.9361 0.6574
0.4004 0.1916 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78032.44123212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90132795
PAW double counting = 82318.96245034 -81922.38659594
entropy T*S EENTRO = 0.13166107
eigenvalues EBANDS = -5214.66954305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37061911 eV
energy without entropy = -846.50228018 energy(sigma->0) = -846.41450614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.2270291E-02 (-0.3836626E-03)
number of electron 560.0000241 magnetization
augmentation part 41.6842322 magnetization
Broyden mixing:
rms(total) = 0.18816E-01 rms(broyden)= 0.18625E-01
rms(prec ) = 0.22399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
3.2724 2.5514 1.6604 1.0757 1.0757 1.0006 1.0006 1.0229 1.0229 0.5928
0.5928 0.1916 0.3973 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78039.42183394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92549108
PAW double counting = 82336.11403893 -81939.53462398
entropy T*S EENTRO = 0.13359192
eigenvalues EBANDS = -5207.72086605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37288940 eV
energy without entropy = -846.50648133 energy(sigma->0) = -846.41742004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1850817E-02 (-0.1321613E-03)
number of electron 560.0000241 magnetization
augmentation part 41.6826751 magnetization
Broyden mixing:
rms(total) = 0.12360E-01 rms(broyden)= 0.12350E-01
rms(prec ) = 0.15048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
3.3082 2.5679 1.9127 1.0468 1.0468 1.0497 1.0497 1.0817 0.9370 0.7044
0.7044 0.6123 0.1916 0.3969 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78043.34484027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93761087
PAW double counting = 82354.42827079 -81957.85512319
entropy T*S EENTRO = 0.13556974
eigenvalues EBANDS = -5203.80754079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37474022 eV
energy without entropy = -846.51030996 energy(sigma->0) = -846.41993013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.1511751E-02 (-0.5382739E-04)
number of electron 560.0000241 magnetization
augmentation part 41.6825293 magnetization
Broyden mixing:
rms(total) = 0.12669E-01 rms(broyden)= 0.12650E-01
rms(prec ) = 0.15146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
4.1924 2.6052 2.3832 1.1148 1.1148 1.0482 1.0482 1.0246 1.0246 0.8170
0.8170 0.6478 0.6478 0.1916 0.3953 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78045.83925932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94152208
PAW double counting = 82377.72887167 -81981.15801349
entropy T*S EENTRO = 0.13554569
eigenvalues EBANDS = -5201.31623123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37625197 eV
energy without entropy = -846.51179766 energy(sigma->0) = -846.42143387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2522486E-02 (-0.8322948E-04)
number of electron 560.0000241 magnetization
augmentation part 41.6818755 magnetization
Broyden mixing:
rms(total) = 0.40204E-02 rms(broyden)= 0.39454E-02
rms(prec ) = 0.51070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
5.0630 2.6684 2.4845 1.1153 1.1153 1.0872 1.0872 0.8962 0.8962 0.8901
0.8901 0.7036 0.7036 0.5868 0.1916 0.3950 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78051.77765121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95730201
PAW double counting = 82393.88952965 -81997.32107613
entropy T*S EENTRO = 0.13864288
eigenvalues EBANDS = -5195.39683428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37877446 eV
energy without entropy = -846.51741733 energy(sigma->0) = -846.42498875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.7904219E-03 (-0.3649715E-04)
number of electron 560.0000241 magnetization
augmentation part 41.6817428 magnetization
Broyden mixing:
rms(total) = 0.46475E-02 rms(broyden)= 0.46396E-02
rms(prec ) = 0.54239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
5.4308 2.7189 2.4872 1.1529 1.1529 1.0324 1.0324 1.1103 1.1103 0.7547
0.7547 0.8323 0.8155 0.1916 0.5448 0.5448 0.3092 0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78053.09584458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95989402
PAW double counting = 82396.83503853 -82000.26759571
entropy T*S EENTRO = 0.13911708
eigenvalues EBANDS = -5194.08148687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37956488 eV
energy without entropy = -846.51868196 energy(sigma->0) = -846.42593724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.5582838E-03 (-0.5426456E-05)
number of electron 560.0000241 magnetization
augmentation part 41.6817969 magnetization
Broyden mixing:
rms(total) = 0.27285E-02 rms(broyden)= 0.27236E-02
rms(prec ) = 0.33401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
6.0404 2.8300 2.4509 1.9318 1.0692 1.0692 1.1453 1.1453 1.0227 1.0227
0.8434 0.8434 0.6883 0.6883 0.6394 0.6394 0.1916 0.3092 0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78053.86150963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95934718
PAW double counting = 82395.90844439 -81999.34227548
entropy T*S EENTRO = 0.13951859
eigenvalues EBANDS = -5193.31496085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38012316 eV
energy without entropy = -846.51964175 energy(sigma->0) = -846.42662936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.7120928E-03 (-0.1206504E-04)
number of electron 560.0000241 magnetization
augmentation part 41.6818165 magnetization
Broyden mixing:
rms(total) = 0.42007E-02 rms(broyden)= 0.41796E-02
rms(prec ) = 0.52380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
6.9463 2.7661 2.5007 2.5007 1.0585 1.0585 1.0768 1.0768 1.0693 1.0693
0.9714 0.9714 0.7702 0.7702 0.6198 0.6198 0.6101 0.1916 0.3092 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78054.63863533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95864853
PAW double counting = 82392.33235785 -81995.76754353
entropy T*S EENTRO = 0.13999835
eigenvalues EBANDS = -5192.53697376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38083526 eV
energy without entropy = -846.52083361 energy(sigma->0) = -846.42750137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2066648E-03 (-0.7546127E-05)
number of electron 560.0000241 magnetization
augmentation part 41.6819316 magnetization
Broyden mixing:
rms(total) = 0.20483E-02 rms(broyden)= 0.20409E-02
rms(prec ) = 0.25248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
7.1124 2.8051 2.5444 2.5444 1.0532 1.0532 1.2715 1.0616 1.0616 1.0667
0.9593 0.9593 0.7849 0.7849 0.1916 0.6229 0.6229 0.5963 0.5963 0.3092
0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78054.95622810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95829818
PAW double counting = 82391.58651005 -81995.02079438
entropy T*S EENTRO = 0.14012604
eigenvalues EBANDS = -5192.22026634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38104192 eV
energy without entropy = -846.52116796 energy(sigma->0) = -846.42775060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.6453912E-04 (-0.4885931E-05)
number of electron 560.0000241 magnetization
augmentation part 41.6819520 magnetization
Broyden mixing:
rms(total) = 0.12388E-02 rms(broyden)= 0.12234E-02
rms(prec ) = 0.13358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
7.1079 2.7006 2.7006 2.6119 1.3946 1.0623 1.0623 1.1639 1.1639 1.0695
0.9309 0.8380 0.6728 0.6728 0.7241 0.7241 0.6416 0.6416 0.1916 0.5884
0.3092 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78055.02072858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95804109
PAW double counting = 82391.88892056 -81995.32256702
entropy T*S EENTRO = 0.14015698
eigenvalues EBANDS = -5192.15624213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38110646 eV
energy without entropy = -846.52126344 energy(sigma->0) = -846.42782545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3279499E-04 (-0.6878473E-06)
number of electron 560.0000241 magnetization
augmentation part 41.6820020 magnetization
Broyden mixing:
rms(total) = 0.12712E-02 rms(broyden)= 0.12665E-02
rms(prec ) = 0.14117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
7.3060 3.1729 2.6726 1.9963 1.9963 1.4331 1.4331 1.0502 1.0502 1.0605
1.0605 0.8945 0.8945 0.7910 0.7910 0.1916 0.6474 0.6474 0.7246 0.3092
0.3950 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78054.99954680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95754587
PAW double counting = 82391.62577929 -81995.05895451
entropy T*S EENTRO = 0.14010153
eigenvalues EBANDS = -5192.17737728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38113926 eV
energy without entropy = -846.52124079 energy(sigma->0) = -846.42783977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4780041E-04 (-0.9716645E-06)
number of electron 560.0000241 magnetization
augmentation part 41.6819880 magnetization
Broyden mixing:
rms(total) = 0.11309E-02 rms(broyden)= 0.11289E-02
rms(prec ) = 0.13339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
7.6241 3.5685 2.4423 2.4202 2.4202 1.2773 1.2773 1.0503 1.0503 1.1316
1.1316 0.8403 0.8403 0.9660 0.7708 0.7708 0.1916 0.6322 0.6322 0.7463
0.3092 0.3950 0.6783 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78055.08624340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95795847
PAW double counting = 82392.88809086 -81996.32117525
entropy T*S EENTRO = 0.14014209
eigenvalues EBANDS = -5192.09127246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38118706 eV
energy without entropy = -846.52132914 energy(sigma->0) = -846.42790108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1612517E-04 (-0.8681287E-06)
number of electron 560.0000241 magnetization
augmentation part 41.6818890 magnetization
Broyden mixing:
rms(total) = 0.55850E-03 rms(broyden)= 0.55020E-03
rms(prec ) = 0.60537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
7.7527 3.9206 2.5146 2.4839 2.4839 1.2587 1.2587 1.0556 1.0556 1.1063
1.1063 0.8902 0.8902 0.9411 0.9411 0.7825 0.7825 0.1916 0.3092 0.3950
0.6215 0.6215 0.6277 0.6277 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78055.12619294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95876000
PAW double counting = 82392.29281111 -81995.72603116
entropy T*S EENTRO = 0.14024097
eigenvalues EBANDS = -5192.05210379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38120318 eV
energy without entropy = -846.52144415 energy(sigma->0) = -846.42795017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6744885E-05 (-0.1930545E-06)
number of electron 560.0000241 magnetization
augmentation part 41.6818890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.41414164
-Hartree energ DENC = -78055.12408070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95867046
PAW double counting = 82392.40316766 -81995.83636646
entropy T*S EENTRO = 0.14023859
eigenvalues EBANDS = -5192.05415211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38120993 eV
energy without entropy = -846.52144851 energy(sigma->0) = -846.42795612
--------------------------------------------------------------------------------------------------------
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 -90.0821 2 -90.1005 3 -90.1360 4 -89.9031 5 -89.9223
6 -90.0907 7 -90.2349 8 -90.0253 9 -90.0494 10 -89.7856
11 -89.9030 12 -90.2191 13 -90.0884 14 -90.0594 15 -90.2148
16 -90.0598 17 -90.9721 18 -89.9065 19 -90.1756 20 -90.0580
21 -90.2508 22 -89.9997 23 -89.9807 24 -90.5117 25 -89.9080
26 -90.3376 27 -90.0696 28 -91.1000 29 -90.6304 30 -90.4223
31 -90.3783 32 -75.4567 33 -76.0829 34 -75.9732 35 -75.9976
36 -76.4511 37 -75.9227 38 -75.9652 39 -75.6036 40 -75.9706
41 -76.1069 42 -75.9916 43 -75.6975 44 -75.9629 45 -76.2509
46 -75.9352 47 -76.4920 48 -75.4391 49 -75.9039 50 -75.9253
51 -75.9019 52 -76.4385 53 -76.0485 54 -75.9851 55 -76.1175
56 -75.9775 57 -76.0969 58 -75.9876 59 -76.1821 60 -75.9206
61 -75.8898 62 -76.3910 63 -75.4458 64 -76.2668 65 -75.9335
66 -76.7075 67 -76.4828 68 -76.1941 69 -75.9306 70 -76.3920
71 -75.9895 72 -76.1755 73 -75.9831 74 -76.3144 75 -76.0060
76 -76.5297 77 -76.0561 78 -76.2128 79 -75.4429 80 -75.8625
81 -75.9125 82 -76.4111 83 -76.4888 84 -75.9833 85 -75.9637
86 -76.6883 87 -75.9994 88 -76.3037 89 -75.9957 90 -76.2506
91 -75.9321 92 -75.9189 93 -75.9472 94 -76.2090 95 -76.2223
96 -76.2621 97 -76.1627 98 -76.1973 99 -75.7840 100 -75.7205
101 -76.1609 102 -38.9365 103 -40.6815 104 -38.9501 105 -40.6622
106 -38.9188 107 -40.7065 108 -38.9366 109 -40.7149 110 -40.2502
111 -40.2542 112 -40.4526 113 -40.0729 114 -39.9241 115 -40.0203
116 -40.2829 117 -40.2295
E-fermi : -2.2875 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2019 2.00000
2 -21.6770 2.00000
3 -21.6444 2.00000
4 -21.5318 2.00000
5 -21.4976 2.00000
6 -21.3933 2.00000
7 -21.3672 2.00000
8 -21.3290 2.00000
9 -21.2979 2.00000
10 -21.2737 2.00000
11 -21.2586 2.00000
12 -21.2387 2.00000
13 -21.2149 2.00000
14 -21.1101 2.00000
15 -21.0908 2.00000
16 -20.9638 2.00000
17 -20.9254 2.00000
18 -20.9048 2.00000
19 -20.8701 2.00000
20 -20.8027 2.00000
21 -20.7561 2.00000
22 -20.7491 2.00000
23 -20.7314 2.00000
24 -20.6892 2.00000
25 -20.6121 2.00000
26 -20.5279 2.00000
27 -20.4515 2.00000
28 -20.4175 2.00000
29 -20.3470 2.00000
30 -20.3183 2.00000
31 -20.2911 2.00000
32 -20.2787 2.00000
33 -20.2611 2.00000
34 -20.2069 2.00000
35 -20.1929 2.00000
36 -20.1093 2.00000
37 -20.0991 2.00000
38 -20.0824 2.00000
39 -20.0547 2.00000
40 -20.0380 2.00000
41 -20.0272 2.00000
42 -19.9627 2.00000
43 -19.9395 2.00000
44 -19.8893 2.00000
45 -19.8735 2.00000
46 -19.8345 2.00000
47 -19.8206 2.00000
48 -19.7927 2.00000
49 -19.7454 2.00000
50 -19.7323 2.00000
51 -19.7172 2.00000
52 -19.7121 2.00000
53 -19.6917 2.00000
54 -19.6701 2.00000
55 -19.6527 2.00000
56 -19.6491 2.00000
57 -19.6410 2.00000
58 -19.6397 2.00000
59 -19.6211 2.00000
60 -19.6198 2.00000
61 -19.6143 2.00000
62 -19.6024 2.00000
63 -19.5988 2.00000
64 -19.5804 2.00000
65 -19.5667 2.00000
66 -19.5531 2.00000
67 -19.5455 2.00000
68 -19.5330 2.00000
69 -19.5279 2.00000
70 -19.4040 2.00000
71 -11.5235 2.00000
72 -11.1051 2.00000
73 -11.0195 2.00000
74 -10.7855 2.00000
75 -10.7491 2.00000
76 -10.7104 2.00000
77 -10.7039 2.00000
78 -10.6631 2.00000
79 -10.6108 2.00000
80 -10.5649 2.00000
81 -10.3379 2.00000
82 -9.9493 2.00000
83 -9.9440 2.00000
84 -9.9328 2.00000
85 -9.7842 2.00000
86 -9.7624 2.00000
87 -9.7482 2.00000
88 -9.7313 2.00000
89 -9.6687 2.00000
90 -9.5932 2.00000
91 -9.5421 2.00000
92 -9.3148 2.00000
93 -9.0458 2.00000
94 -8.8862 2.00000
95 -8.8711 2.00000
96 -8.7811 2.00000
97 -8.7719 2.00000
98 -8.7326 2.00000
99 -8.7033 2.00000
100 -8.6231 2.00000
101 -8.5507 2.00000
102 -8.4981 2.00000
103 -8.4509 2.00000
104 -8.3199 2.00000
105 -8.2871 2.00000
106 -8.2486 2.00000
107 -8.1930 2.00000
108 -8.1077 2.00000
109 -8.0098 2.00000
110 -7.9999 2.00000
111 -7.9938 2.00000
112 -7.9696 2.00000
113 -7.8975 2.00000
114 -7.8796 2.00000
115 -7.8610 2.00000
116 -7.8142 2.00000
117 -7.8017 2.00000
118 -7.7853 2.00000
119 -7.7461 2.00000
120 -7.7063 2.00000
121 -7.6796 2.00000
122 -7.6515 2.00000
123 -7.6366 2.00000
124 -7.5922 2.00000
125 -7.5754 2.00000
126 -7.5260 2.00000
127 -7.5065 2.00000
128 -7.4744 2.00000
129 -7.4572 2.00000
130 -7.4470 2.00000
131 -7.4162 2.00000
132 -7.3846 2.00000
133 -7.3399 2.00000
134 -7.3207 2.00000
135 -7.3132 2.00000
136 -7.2360 2.00000
137 -7.1927 2.00000
138 -7.1657 2.00000
139 -7.0250 2.00000
140 -6.9514 2.00000
141 -6.7352 2.00000
142 -6.3519 2.00000
143 -6.0477 2.00000
144 -5.8410 2.00000
145 -5.7208 2.00000
146 -5.6984 2.00000
147 -5.6430 2.00000
148 -5.5770 2.00000
149 -5.5195 2.00000
150 -5.4746 2.00000
151 -5.4302 2.00000
152 -5.3989 2.00000
153 -5.3662 2.00000
154 -5.3358 2.00000
155 -5.3153 2.00000
156 -5.2857 2.00000
157 -5.2777 2.00000
158 -5.2542 2.00000
159 -5.2375 2.00000
160 -5.2250 2.00000
161 -5.2071 2.00000
162 -5.1821 2.00000
163 -5.1356 2.00000
164 -5.1154 2.00000
165 -5.1054 2.00000
166 -5.0918 2.00000
167 -5.0874 2.00000
168 -5.0004 2.00000
169 -4.9841 2.00000
170 -4.9454 2.00000
171 -4.9141 2.00000
172 -4.8941 2.00000
173 -4.8736 2.00000
174 -4.8384 2.00000
175 -4.8144 2.00000
176 -4.8085 2.00000
177 -4.7807 2.00000
178 -4.7454 2.00000
179 -4.6967 2.00000
180 -4.6893 2.00000
181 -4.6625 2.00000
182 -4.6383 2.00000
183 -4.6346 2.00000
184 -4.6126 2.00000
185 -4.5733 2.00000
186 -4.5669 2.00000
187 -4.5488 2.00000
188 -4.5276 2.00000
189 -4.5240 2.00000
190 -4.5032 2.00000
191 -4.4903 2.00000
192 -4.4366 2.00000
193 -4.4185 2.00000
194 -4.4028 2.00000
195 -4.3834 2.00000
196 -4.3787 2.00000
197 -4.3362 2.00000
198 -4.3322 2.00000
199 -4.3114 2.00000
200 -4.2633 2.00000
201 -4.2321 2.00000
202 -4.2083 2.00000
203 -4.1817 2.00000
204 -4.1505 2.00000
205 -4.1287 2.00000
206 -4.1276 2.00000
207 -4.0990 2.00000
208 -4.0763 2.00000
209 -4.0703 2.00000
210 -4.0499 2.00000
211 -4.0327 2.00000
212 -4.0132 2.00000
213 -3.9739 2.00000
214 -3.9553 2.00000
215 -3.8951 2.00000
216 -3.8655 2.00000
217 -3.8587 2.00000
218 -3.7949 2.00000
219 -3.7924 2.00000
220 -3.7691 2.00000
221 -3.7595 2.00000
222 -3.7489 2.00000
223 -3.7365 2.00000
224 -3.6899 2.00000
225 -3.6663 2.00000
226 -3.6324 2.00000
227 -3.6146 2.00000
228 -3.6013 2.00000
229 -3.5911 2.00000
230 -3.5726 2.00000
231 -3.5481 2.00000
232 -3.5375 2.00000
233 -3.5238 2.00000
234 -3.5140 2.00000
235 -3.4660 2.00000
236 -3.4399 2.00000
237 -3.4051 2.00000
238 -3.3956 2.00000
239 -3.3800 2.00000
240 -3.3520 2.00000
241 -3.3485 2.00000
242 -3.3257 2.00000
243 -3.2842 2.00000
244 -3.2690 2.00000
245 -3.2549 2.00000
246 -3.2249 2.00000
247 -3.1864 2.00000
248 -3.1701 2.00000
249 -3.1456 2.00000
250 -3.1372 2.00000
251 -3.1110 2.00000
252 -3.1028 2.00000
253 -3.0740 2.00000
254 -3.0636 2.00000
255 -3.0443 2.00000
256 -2.9996 2.00001
257 -2.9807 2.00001
258 -2.9464 2.00003
259 -2.9430 2.00004
260 -2.9360 2.00005
261 -2.9248 2.00006
262 -2.8918 2.00017
263 -2.8677 2.00032
264 -2.8609 2.00039
265 -2.8379 2.00070
266 -2.8226 2.00102
267 -2.7670 2.00362
268 -2.7297 2.00763
269 -2.7103 2.01086
270 -2.6527 2.02688
271 -2.6458 2.02951
272 -2.5957 2.05156
273 -2.5462 2.06959
274 -2.5307 2.07089
275 -2.5073 2.06521
276 -2.4806 2.04233
277 -2.4402 1.96025
278 -2.4354 1.94594
279 -2.3934 1.77174
280 -2.3781 1.68646
281 2.6648 -0.00000
282 3.1269 0.00000
283 3.6517 0.00000
284 4.0335 0.00000
285 4.3833 0.00000
286 4.4071 0.00000
287 4.4933 0.00000
288 4.5715 0.00000
289 4.6494 0.00000
290 4.8340 0.00000
291 4.9457 0.00000
292 5.0216 0.00000
293 5.1168 0.00000
294 5.3005 0.00000
295 5.3086 0.00000
296 5.3842 0.00000
297 5.4143 0.00000
298 5.4478 0.00000
299 5.5423 0.00000
300 5.5489 0.00000
301 5.5894 0.00000
302 5.6975 0.00000
303 5.7752 0.00000
304 5.8430 0.00000
305 5.8737 0.00000
306 5.9422 0.00000
307 6.0250 0.00000
308 6.0895 0.00000
309 6.1562 0.00000
310 6.2180 0.00000
311 6.2404 0.00000
312 6.2921 0.00000
313 6.3502 0.00000
314 6.3581 0.00000
315 6.4136 0.00000
316 6.4616 0.00000
317 6.4767 0.00000
318 6.5036 0.00000
319 6.5551 0.00000
320 6.5689 0.00000
321 6.6086 0.00000
322 6.6140 0.00000
323 6.6502 0.00000
324 6.6852 0.00000
325 6.7077 0.00000
326 6.7568 0.00000
327 6.8044 0.00000
328 6.8057 0.00000
329 6.8731 0.00000
330 6.8887 0.00000
331 6.9284 0.00000
332 6.9397 0.00000
333 6.9496 0.00000
334 7.0102 0.00000
335 7.0436 0.00000
336 7.0608 0.00000
337 7.1015 0.00000
338 7.1137 0.00000
339 7.1623 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1815 2.00000
2 -21.7451 2.00000
3 -21.5804 2.00000
4 -21.5178 2.00000
5 -21.4628 2.00000
6 -21.4441 2.00000
7 -21.3971 2.00000
8 -21.3366 2.00000
9 -21.2792 2.00000
10 -21.2402 2.00000
11 -21.2365 2.00000
12 -21.2148 2.00000
13 -21.1696 2.00000
14 -21.1415 2.00000
15 -21.1265 2.00000
16 -21.1058 2.00000
17 -21.0384 2.00000
18 -21.0129 2.00000
19 -20.8308 2.00000
20 -20.7541 2.00000
21 -20.7263 2.00000
22 -20.7211 2.00000
23 -20.6745 2.00000
24 -20.6260 2.00000
25 -20.4987 2.00000
26 -20.4707 2.00000
27 -20.4634 2.00000
28 -20.4374 2.00000
29 -20.4119 2.00000
30 -20.3740 2.00000
31 -20.2860 2.00000
32 -20.2489 2.00000
33 -20.2409 2.00000
34 -20.1603 2.00000
35 -20.1574 2.00000
36 -20.1352 2.00000
37 -20.1324 2.00000
38 -20.0696 2.00000
39 -20.0528 2.00000
40 -20.0246 2.00000
41 -19.9811 2.00000
42 -19.9621 2.00000
43 -19.9158 2.00000
44 -19.8849 2.00000
45 -19.8627 2.00000
46 -19.8514 2.00000
47 -19.8331 2.00000
48 -19.7736 2.00000
49 -19.7710 2.00000
50 -19.7467 2.00000
51 -19.7281 2.00000
52 -19.7085 2.00000
53 -19.6963 2.00000
54 -19.6888 2.00000
55 -19.6686 2.00000
56 -19.6509 2.00000
57 -19.6479 2.00000
58 -19.6421 2.00000
59 -19.6315 2.00000
60 -19.6257 2.00000
61 -19.6207 2.00000
62 -19.6129 2.00000
63 -19.6082 2.00000
64 -19.5940 2.00000
65 -19.5777 2.00000
66 -19.5541 2.00000
67 -19.5505 2.00000
68 -19.5315 2.00000
69 -19.5283 2.00000
70 -19.4013 2.00000
71 -11.2964 2.00000
72 -11.2036 2.00000
73 -11.0133 2.00000
74 -10.9158 2.00000
75 -10.8558 2.00000
76 -10.7234 2.00000
77 -10.5050 2.00000
78 -10.4862 2.00000
79 -10.4512 2.00000
80 -10.4299 2.00000
81 -10.3747 2.00000
82 -10.3584 2.00000
83 -10.3199 2.00000
84 -10.1811 2.00000
85 -9.8946 2.00000
86 -9.8229 2.00000
87 -9.7835 2.00000
88 -9.6711 2.00000
89 -9.4226 2.00000
90 -9.1429 2.00000
91 -9.1125 2.00000
92 -9.0681 2.00000
93 -9.0666 2.00000
94 -9.0554 2.00000
95 -8.9857 2.00000
96 -8.9098 2.00000
97 -8.8794 2.00000
98 -8.8155 2.00000
99 -8.7596 2.00000
100 -8.7161 2.00000
101 -8.6791 2.00000
102 -8.5235 2.00000
103 -8.3719 2.00000
104 -8.3472 2.00000
105 -8.2832 2.00000
106 -8.1956 2.00000
107 -8.1511 2.00000
108 -8.0924 2.00000
109 -8.0340 2.00000
110 -8.0067 2.00000
111 -7.9954 2.00000
112 -7.9861 2.00000
113 -7.9289 2.00000
114 -7.8489 2.00000
115 -7.8254 2.00000
116 -7.8072 2.00000
117 -7.7977 2.00000
118 -7.7566 2.00000
119 -7.7325 2.00000
120 -7.6957 2.00000
121 -7.6763 2.00000
122 -7.6334 2.00000
123 -7.5867 2.00000
124 -7.5722 2.00000
125 -7.5423 2.00000
126 -7.5390 2.00000
127 -7.5039 2.00000
128 -7.4867 2.00000
129 -7.4687 2.00000
130 -7.4372 2.00000
131 -7.3966 2.00000
132 -7.3915 2.00000
133 -7.3523 2.00000
134 -7.3441 2.00000
135 -7.3208 2.00000
136 -7.2830 2.00000
137 -7.2512 2.00000
138 -7.2264 2.00000
139 -7.0107 2.00000
140 -6.9213 2.00000
141 -6.7229 2.00000
142 -6.3982 2.00000
143 -5.9738 2.00000
144 -5.8720 2.00000
145 -5.7324 2.00000
146 -5.6941 2.00000
147 -5.6754 2.00000
148 -5.5816 2.00000
149 -5.5547 2.00000
150 -5.4788 2.00000
151 -5.4391 2.00000
152 -5.4016 2.00000
153 -5.3774 2.00000
154 -5.3485 2.00000
155 -5.3112 2.00000
156 -5.2787 2.00000
157 -5.2472 2.00000
158 -5.2096 2.00000
159 -5.1939 2.00000
160 -5.1657 2.00000
161 -5.1587 2.00000
162 -5.1368 2.00000
163 -5.1200 2.00000
164 -5.0970 2.00000
165 -5.0566 2.00000
166 -5.0539 2.00000
167 -5.0327 2.00000
168 -5.0144 2.00000
169 -4.9997 2.00000
170 -4.9632 2.00000
171 -4.9498 2.00000
172 -4.9202 2.00000
173 -4.9150 2.00000
174 -4.8898 2.00000
175 -4.8730 2.00000
176 -4.8530 2.00000
177 -4.8270 2.00000
178 -4.7764 2.00000
179 -4.7477 2.00000
180 -4.7182 2.00000
181 -4.6881 2.00000
182 -4.6527 2.00000
183 -4.6178 2.00000
184 -4.5938 2.00000
185 -4.5755 2.00000
186 -4.5462 2.00000
187 -4.5386 2.00000
188 -4.5301 2.00000
189 -4.5038 2.00000
190 -4.4730 2.00000
191 -4.4536 2.00000
192 -4.4282 2.00000
193 -4.4255 2.00000
194 -4.4042 2.00000
195 -4.3829 2.00000
196 -4.3512 2.00000
197 -4.3188 2.00000
198 -4.2717 2.00000
199 -4.2657 2.00000
200 -4.2509 2.00000
201 -4.2491 2.00000
202 -4.1938 2.00000
203 -4.1651 2.00000
204 -4.1213 2.00000
205 -4.1051 2.00000
206 -4.0998 2.00000
207 -4.0869 2.00000
208 -4.0443 2.00000
209 -4.0393 2.00000
210 -4.0293 2.00000
211 -3.9884 2.00000
212 -3.9737 2.00000
213 -3.9589 2.00000
214 -3.9435 2.00000
215 -3.9340 2.00000
216 -3.9141 2.00000
217 -3.8935 2.00000
218 -3.8291 2.00000
219 -3.8145 2.00000
220 -3.7837 2.00000
221 -3.7781 2.00000
222 -3.7582 2.00000
223 -3.7535 2.00000
224 -3.7241 2.00000
225 -3.7168 2.00000
226 -3.6991 2.00000
227 -3.6607 2.00000
228 -3.6221 2.00000
229 -3.6100 2.00000
230 -3.6031 2.00000
231 -3.5873 2.00000
232 -3.5538 2.00000
233 -3.5390 2.00000
234 -3.4961 2.00000
235 -3.4765 2.00000
236 -3.4476 2.00000
237 -3.4332 2.00000
238 -3.4086 2.00000
239 -3.3824 2.00000
240 -3.3757 2.00000
241 -3.3560 2.00000
242 -3.2669 2.00000
243 -3.2548 2.00000
244 -3.2488 2.00000
245 -3.2242 2.00000
246 -3.1977 2.00000
247 -3.1936 2.00000
248 -3.1625 2.00000
249 -3.1479 2.00000
250 -3.1256 2.00000
251 -3.1057 2.00000
252 -3.0718 2.00000
253 -3.0572 2.00000
254 -3.0342 2.00000
255 -3.0127 2.00000
256 -2.9995 2.00001
257 -2.9779 2.00001
258 -2.9566 2.00002
259 -2.9448 2.00003
260 -2.9173 2.00008
261 -2.9088 2.00010
262 -2.8958 2.00015
263 -2.8568 2.00043
264 -2.8326 2.00080
265 -2.8130 2.00129
266 -2.8005 2.00172
267 -2.7922 2.00208
268 -2.7156 2.00990
269 -2.6997 2.01306
270 -2.6942 2.01431
271 -2.6378 2.03272
272 -2.5962 2.05136
273 -2.5872 2.05541
274 -2.5580 2.06670
275 -2.5186 2.06930
276 -2.4768 2.03739
277 -2.4724 2.03084
278 -2.4296 1.92699
279 -2.4254 1.91262
280 -2.3967 1.78884
281 2.9404 -0.00000
282 3.5311 0.00000
283 3.6283 0.00000
284 3.7470 0.00000
285 4.0572 0.00000
286 4.2158 0.00000
287 4.4641 0.00000
288 4.6712 0.00000
289 4.7218 0.00000
290 4.7364 0.00000
291 4.8077 0.00000
292 4.8731 0.00000
293 5.0379 0.00000
294 5.1275 0.00000
295 5.1909 0.00000
296 5.3222 0.00000
297 5.4287 0.00000
298 5.5916 0.00000
299 5.6501 0.00000
300 5.6601 0.00000
301 5.7696 0.00000
302 5.7962 0.00000
303 5.8386 0.00000
304 5.8762 0.00000
305 5.9465 0.00000
306 5.9623 0.00000
307 6.0229 0.00000
308 6.0984 0.00000
309 6.1616 0.00000
310 6.2122 0.00000
311 6.2283 0.00000
312 6.2444 0.00000
313 6.2735 0.00000
314 6.3482 0.00000
315 6.3925 0.00000
316 6.4690 0.00000
317 6.5021 0.00000
318 6.5345 0.00000
319 6.5884 0.00000
320 6.6061 0.00000
321 6.6414 0.00000
322 6.6807 0.00000
323 6.7207 0.00000
324 6.7299 0.00000
325 6.7710 0.00000
326 6.8286 0.00000
327 6.8433 0.00000
328 6.8657 0.00000
329 6.8792 0.00000
330 6.9122 0.00000
331 6.9270 0.00000
332 6.9547 0.00000
333 6.9743 0.00000
334 6.9907 0.00000
335 7.0166 0.00000
336 7.0377 0.00000
337 7.0779 0.00000
338 7.1075 0.00000
339 7.1363 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1899 2.00000
2 -21.6747 2.00000
3 -21.5850 2.00000
4 -21.5381 2.00000
5 -21.5140 2.00000
6 -21.4489 2.00000
7 -21.4202 2.00000
8 -21.3373 2.00000
9 -21.2512 2.00000
10 -21.2173 2.00000
11 -21.2090 2.00000
12 -21.1986 2.00000
13 -21.1814 2.00000
14 -21.1736 2.00000
15 -21.1136 2.00000
16 -21.1092 2.00000
17 -21.0915 2.00000
18 -20.9413 2.00000
19 -20.8441 2.00000
20 -20.8119 2.00000
21 -20.7621 2.00000
22 -20.7367 2.00000
23 -20.6473 2.00000
24 -20.5522 2.00000
25 -20.5262 2.00000
26 -20.4808 2.00000
27 -20.4650 2.00000
28 -20.4081 2.00000
29 -20.3975 2.00000
30 -20.3844 2.00000
31 -20.2983 2.00000
32 -20.2639 2.00000
33 -20.2189 2.00000
34 -20.1819 2.00000
35 -20.1783 2.00000
36 -20.1748 2.00000
37 -20.1205 2.00000
38 -20.0856 2.00000
39 -20.0214 2.00000
40 -20.0077 2.00000
41 -19.9715 2.00000
42 -19.9477 2.00000
43 -19.9082 2.00000
44 -19.8786 2.00000
45 -19.8524 2.00000
46 -19.8413 2.00000
47 -19.8059 2.00000
48 -19.7833 2.00000
49 -19.7450 2.00000
50 -19.7323 2.00000
51 -19.7225 2.00000
52 -19.7120 2.00000
53 -19.6977 2.00000
54 -19.6876 2.00000
55 -19.6647 2.00000
56 -19.6523 2.00000
57 -19.6483 2.00000
58 -19.6413 2.00000
59 -19.6394 2.00000
60 -19.6281 2.00000
61 -19.6035 2.00000
62 -19.5971 2.00000
63 -19.5960 2.00000
64 -19.5910 2.00000
65 -19.5871 2.00000
66 -19.5867 2.00000
67 -19.5769 2.00000
68 -19.5743 2.00000
69 -19.5494 2.00000
70 -19.3950 2.00000
71 -11.3294 2.00000
72 -11.2532 2.00000
73 -11.0432 2.00000
74 -10.9102 2.00000
75 -10.7351 2.00000
76 -10.6762 2.00000
77 -10.5539 2.00000
78 -10.4644 2.00000
79 -10.4315 2.00000
80 -10.3783 2.00000
81 -10.3477 2.00000
82 -10.3456 2.00000
83 -10.3249 2.00000
84 -10.2930 2.00000
85 -9.8956 2.00000
86 -9.8781 2.00000
87 -9.7785 2.00000
88 -9.6901 2.00000
89 -9.3137 2.00000
90 -9.1438 2.00000
91 -9.1305 2.00000
92 -9.0830 2.00000
93 -9.0728 2.00000
94 -9.0257 2.00000
95 -8.9674 2.00000
96 -8.9535 2.00000
97 -8.9073 2.00000
98 -8.7679 2.00000
99 -8.7263 2.00000
100 -8.5765 2.00000
101 -8.4932 2.00000
102 -8.4432 2.00000
103 -8.3995 2.00000
104 -8.3740 2.00000
105 -8.3531 2.00000
106 -8.2719 2.00000
107 -8.2625 2.00000
108 -8.2397 2.00000
109 -8.1982 2.00000
110 -8.1005 2.00000
111 -7.9915 2.00000
112 -7.9449 2.00000
113 -7.9230 2.00000
114 -7.8613 2.00000
115 -7.8423 2.00000
116 -7.8063 2.00000
117 -7.7721 2.00000
118 -7.7671 2.00000
119 -7.7094 2.00000
120 -7.6599 2.00000
121 -7.6401 2.00000
122 -7.6232 2.00000
123 -7.5967 2.00000
124 -7.5710 2.00000
125 -7.5549 2.00000
126 -7.5452 2.00000
127 -7.5221 2.00000
128 -7.4999 2.00000
129 -7.4969 2.00000
130 -7.4477 2.00000
131 -7.4155 2.00000
132 -7.3930 2.00000
133 -7.3804 2.00000
134 -7.3362 2.00000
135 -7.2884 2.00000
136 -7.2662 2.00000
137 -7.2409 2.00000
138 -7.1934 2.00000
139 -6.9940 2.00000
140 -6.9534 2.00000
141 -6.7410 2.00000
142 -6.3480 2.00000
143 -5.9951 2.00000
144 -5.8569 2.00000
145 -5.7053 2.00000
146 -5.6429 2.00000
147 -5.5065 2.00000
148 -5.4793 2.00000
149 -5.4754 2.00000
150 -5.4519 2.00000
151 -5.4194 2.00000
152 -5.4003 2.00000
153 -5.3815 2.00000
154 -5.3689 2.00000
155 -5.3451 2.00000
156 -5.3306 2.00000
157 -5.3069 2.00000
158 -5.2741 2.00000
159 -5.2717 2.00000
160 -5.2175 2.00000
161 -5.2097 2.00000
162 -5.1524 2.00000
163 -5.1385 2.00000
164 -5.0865 2.00000
165 -5.0464 2.00000
166 -5.0342 2.00000
167 -5.0088 2.00000
168 -4.9919 2.00000
169 -4.9584 2.00000
170 -4.9393 2.00000
171 -4.9276 2.00000
172 -4.9011 2.00000
173 -4.8852 2.00000
174 -4.8727 2.00000
175 -4.8663 2.00000
176 -4.7920 2.00000
177 -4.7643 2.00000
178 -4.7440 2.00000
179 -4.7322 2.00000
180 -4.6987 2.00000
181 -4.6896 2.00000
182 -4.6674 2.00000
183 -4.6515 2.00000
184 -4.6406 2.00000
185 -4.6101 2.00000
186 -4.5988 2.00000
187 -4.5904 2.00000
188 -4.5662 2.00000
189 -4.5413 2.00000
190 -4.5179 2.00000
191 -4.4801 2.00000
192 -4.4717 2.00000
193 -4.4325 2.00000
194 -4.4094 2.00000
195 -4.3964 2.00000
196 -4.3586 2.00000
197 -4.3271 2.00000
198 -4.3067 2.00000
199 -4.2958 2.00000
200 -4.2412 2.00000
201 -4.2140 2.00000
202 -4.1761 2.00000
203 -4.1433 2.00000
204 -4.1226 2.00000
205 -4.1101 2.00000
206 -4.0933 2.00000
207 -4.0572 2.00000
208 -4.0545 2.00000
209 -4.0362 2.00000
210 -4.0090 2.00000
211 -3.9933 2.00000
212 -3.9739 2.00000
213 -3.9471 2.00000
214 -3.9184 2.00000
215 -3.9093 2.00000
216 -3.8913 2.00000
217 -3.8599 2.00000
218 -3.8460 2.00000
219 -3.8268 2.00000
220 -3.8070 2.00000
221 -3.7867 2.00000
222 -3.7593 2.00000
223 -3.7504 2.00000
224 -3.7412 2.00000
225 -3.6995 2.00000
226 -3.6714 2.00000
227 -3.6593 2.00000
228 -3.6493 2.00000
229 -3.6146 2.00000
230 -3.5683 2.00000
231 -3.5440 2.00000
232 -3.5339 2.00000
233 -3.5172 2.00000
234 -3.5003 2.00000
235 -3.4674 2.00000
236 -3.4366 2.00000
237 -3.4314 2.00000
238 -3.3961 2.00000
239 -3.3770 2.00000
240 -3.3311 2.00000
241 -3.3162 2.00000
242 -3.2775 2.00000
243 -3.2540 2.00000
244 -3.2430 2.00000
245 -3.2277 2.00000
246 -3.1918 2.00000
247 -3.1880 2.00000
248 -3.1753 2.00000
249 -3.1446 2.00000
250 -3.1306 2.00000
251 -3.1221 2.00000
252 -3.1035 2.00000
253 -3.0883 2.00000
254 -3.0677 2.00000
255 -3.0397 2.00000
256 -3.0327 2.00000
257 -3.0060 2.00000
258 -2.9710 2.00001
259 -2.9556 2.00002
260 -2.9446 2.00003
261 -2.8926 2.00016
262 -2.8781 2.00024
263 -2.8563 2.00043
264 -2.8500 2.00051
265 -2.8317 2.00082
266 -2.8079 2.00145
267 -2.7833 2.00254
268 -2.7273 2.00797
269 -2.7190 2.00929
270 -2.6847 2.01672
271 -2.6345 2.03408
272 -2.5891 2.05457
273 -2.5807 2.05826
274 -2.5575 2.06685
275 -2.5083 2.06567
276 -2.4936 2.05604
277 -2.4464 1.97725
278 -2.4294 1.92634
279 -2.4115 1.85782
280 -2.4035 1.82175
281 3.1723 0.00000
282 3.3290 0.00000
283 3.6020 0.00000
284 3.6165 0.00000
285 4.0835 0.00000
286 4.2365 0.00000
287 4.4004 0.00000
288 4.6113 0.00000
289 4.6845 0.00000
290 4.7260 0.00000
291 4.8491 0.00000
292 4.9530 0.00000
293 5.0880 0.00000
294 5.1256 0.00000
295 5.2836 0.00000
296 5.3317 0.00000
297 5.4791 0.00000
298 5.5576 0.00000
299 5.6473 0.00000
300 5.6935 0.00000
301 5.7389 0.00000
302 5.7519 0.00000
303 5.8031 0.00000
304 5.8563 0.00000
305 5.9187 0.00000
306 5.9523 0.00000
307 6.0189 0.00000
308 6.0750 0.00000
309 6.1259 0.00000
310 6.1872 0.00000
311 6.2115 0.00000
312 6.2836 0.00000
313 6.3214 0.00000
314 6.4232 0.00000
315 6.4526 0.00000
316 6.4822 0.00000
317 6.5064 0.00000
318 6.5179 0.00000
319 6.5588 0.00000
320 6.5657 0.00000
321 6.6112 0.00000
322 6.6809 0.00000
323 6.6920 0.00000
324 6.7123 0.00000
325 6.7326 0.00000
326 6.7852 0.00000
327 6.8328 0.00000
328 6.8680 0.00000
329 6.8845 0.00000
330 6.9109 0.00000
331 6.9382 0.00000
332 6.9757 0.00000
333 7.0074 0.00000
334 7.0246 0.00000
335 7.0624 0.00000
336 7.0886 0.00000
337 7.1255 0.00000
338 7.1538 0.00000
339 7.1842 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1711 2.00000
2 -21.7073 2.00000
3 -21.5449 2.00000
4 -21.5259 2.00000
5 -21.4689 2.00000
6 -21.4242 2.00000
7 -21.3938 2.00000
8 -21.3758 2.00000
9 -21.3556 2.00000
10 -21.3379 2.00000
11 -21.2739 2.00000
12 -21.2585 2.00000
13 -21.1514 2.00000
14 -21.1314 2.00000
15 -21.0795 2.00000
16 -21.0487 2.00000
17 -21.0129 2.00000
18 -20.9256 2.00000
19 -20.8962 2.00000
20 -20.7995 2.00000
21 -20.7704 2.00000
22 -20.7625 2.00000
23 -20.6576 2.00000
24 -20.5717 2.00000
25 -20.5408 2.00000
26 -20.5237 2.00000
27 -20.4562 2.00000
28 -20.4092 2.00000
29 -20.3402 2.00000
30 -20.3084 2.00000
31 -20.2655 2.00000
32 -20.2551 2.00000
33 -20.2190 2.00000
34 -20.1814 2.00000
35 -20.1590 2.00000
36 -20.0942 2.00000
37 -20.0679 2.00000
38 -20.0139 2.00000
39 -20.0040 2.00000
40 -19.9896 2.00000
41 -19.9868 2.00000
42 -19.9785 2.00000
43 -19.9576 2.00000
44 -19.9298 2.00000
45 -19.8651 2.00000
46 -19.8390 2.00000
47 -19.8329 2.00000
48 -19.7826 2.00000
49 -19.7681 2.00000
50 -19.7515 2.00000
51 -19.7292 2.00000
52 -19.7053 2.00000
53 -19.6961 2.00000
54 -19.6902 2.00000
55 -19.6662 2.00000
56 -19.6619 2.00000
57 -19.6552 2.00000
58 -19.6488 2.00000
59 -19.6322 2.00000
60 -19.6284 2.00000
61 -19.6237 2.00000
62 -19.6112 2.00000
63 -19.6058 2.00000
64 -19.5930 2.00000
65 -19.5887 2.00000
66 -19.5797 2.00000
67 -19.5789 2.00000
68 -19.5745 2.00000
69 -19.5661 2.00000
70 -19.3911 2.00000
71 -11.1777 2.00000
72 -11.0116 2.00000
73 -10.9522 2.00000
74 -10.9234 2.00000
75 -10.9049 2.00000
76 -10.7326 2.00000
77 -10.6904 2.00000
78 -10.6544 2.00000
79 -10.6145 2.00000
80 -10.5542 2.00000
81 -10.3493 2.00000
82 -10.2887 2.00000
83 -10.1903 2.00000
84 -10.1539 2.00000
85 -9.8532 2.00000
86 -9.8092 2.00000
87 -9.7393 2.00000
88 -9.5790 2.00000
89 -9.3711 2.00000
90 -9.3029 2.00000
91 -9.2776 2.00000
92 -9.1300 2.00000
93 -9.0426 2.00000
94 -8.9533 2.00000
95 -8.9347 2.00000
96 -8.8911 2.00000
97 -8.7760 2.00000
98 -8.7009 2.00000
99 -8.6108 2.00000
100 -8.6046 2.00000
101 -8.5582 2.00000
102 -8.5024 2.00000
103 -8.4257 2.00000
104 -8.3987 2.00000
105 -8.3687 2.00000
106 -8.3108 2.00000
107 -8.2776 2.00000
108 -8.2757 2.00000
109 -8.2357 2.00000
110 -8.1149 2.00000
111 -8.0254 2.00000
112 -7.9518 2.00000
113 -7.8857 2.00000
114 -7.8799 2.00000
115 -7.7630 2.00000
116 -7.7425 2.00000
117 -7.7318 2.00000
118 -7.7152 2.00000
119 -7.7030 2.00000
120 -7.6678 2.00000
121 -7.6530 2.00000
122 -7.6377 2.00000
123 -7.6058 2.00000
124 -7.5958 2.00000
125 -7.5527 2.00000
126 -7.5317 2.00000
127 -7.5043 2.00000
128 -7.4944 2.00000
129 -7.4828 2.00000
130 -7.4534 2.00000
131 -7.4479 2.00000
132 -7.3992 2.00000
133 -7.3822 2.00000
134 -7.3418 2.00000
135 -7.3222 2.00000
136 -7.2839 2.00000
137 -7.2615 2.00000
138 -7.2481 2.00000
139 -6.9898 2.00000
140 -6.9073 2.00000
141 -6.7389 2.00000
142 -6.3992 2.00000
143 -5.9387 2.00000
144 -5.8701 2.00000
145 -5.7024 2.00000
146 -5.6372 2.00000
147 -5.5418 2.00000
148 -5.5327 2.00000
149 -5.5230 2.00000
150 -5.4591 2.00000
151 -5.4333 2.00000
152 -5.3792 2.00000
153 -5.3698 2.00000
154 -5.3361 2.00000
155 -5.3059 2.00000
156 -5.2783 2.00000
157 -5.2622 2.00000
158 -5.2481 2.00000
159 -5.2243 2.00000
160 -5.1879 2.00000
161 -5.1792 2.00000
162 -5.1596 2.00000
163 -5.1220 2.00000
164 -5.1012 2.00000
165 -5.0712 2.00000
166 -5.0478 2.00000
167 -5.0385 2.00000
168 -4.9922 2.00000
169 -4.9887 2.00000
170 -4.9721 2.00000
171 -4.9670 2.00000
172 -4.9260 2.00000
173 -4.8982 2.00000
174 -4.8564 2.00000
175 -4.8232 2.00000
176 -4.8057 2.00000
177 -4.7610 2.00000
178 -4.7470 2.00000
179 -4.7354 2.00000
180 -4.7219 2.00000
181 -4.6889 2.00000
182 -4.6783 2.00000
183 -4.6668 2.00000
184 -4.6373 2.00000
185 -4.6279 2.00000
186 -4.6052 2.00000
187 -4.5847 2.00000
188 -4.5769 2.00000
189 -4.5330 2.00000
190 -4.5142 2.00000
191 -4.5006 2.00000
192 -4.4534 2.00000
193 -4.4394 2.00000
194 -4.4002 2.00000
195 -4.3681 2.00000
196 -4.3179 2.00000
197 -4.3060 2.00000
198 -4.2648 2.00000
199 -4.2540 2.00000
200 -4.1891 2.00000
201 -4.1811 2.00000
202 -4.1643 2.00000
203 -4.1290 2.00000
204 -4.1220 2.00000
205 -4.1001 2.00000
206 -4.0897 2.00000
207 -4.0726 2.00000
208 -4.0489 2.00000
209 -4.0341 2.00000
210 -4.0035 2.00000
211 -3.9973 2.00000
212 -3.9826 2.00000
213 -3.9487 2.00000
214 -3.9354 2.00000
215 -3.8939 2.00000
216 -3.8671 2.00000
217 -3.8618 2.00000
218 -3.8451 2.00000
219 -3.8090 2.00000
220 -3.7983 2.00000
221 -3.7769 2.00000
222 -3.7511 2.00000
223 -3.7426 2.00000
224 -3.7327 2.00000
225 -3.7295 2.00000
226 -3.6999 2.00000
227 -3.6815 2.00000
228 -3.6739 2.00000
229 -3.6459 2.00000
230 -3.6328 2.00000
231 -3.6195 2.00000
232 -3.5900 2.00000
233 -3.5449 2.00000
234 -3.5174 2.00000
235 -3.4735 2.00000
236 -3.4590 2.00000
237 -3.4446 2.00000
238 -3.4102 2.00000
239 -3.3928 2.00000
240 -3.3500 2.00000
241 -3.3289 2.00000
242 -3.2901 2.00000
243 -3.2677 2.00000
244 -3.2644 2.00000
245 -3.2553 2.00000
246 -3.1818 2.00000
247 -3.1667 2.00000
248 -3.1417 2.00000
249 -3.1369 2.00000
250 -3.1257 2.00000
251 -3.0976 2.00000
252 -3.0521 2.00000
253 -3.0346 2.00000
254 -3.0140 2.00000
255 -2.9886 2.00001
256 -2.9820 2.00001
257 -2.9642 2.00002
258 -2.9558 2.00002
259 -2.9344 2.00005
260 -2.9200 2.00007
261 -2.9039 2.00012
262 -2.8787 2.00024
263 -2.8696 2.00030
264 -2.8605 2.00039
265 -2.8402 2.00066
266 -2.8109 2.00135
267 -2.7814 2.00265
268 -2.7490 2.00524
269 -2.7048 2.01196
270 -2.6849 2.01666
271 -2.6718 2.02041
272 -2.6136 2.04332
273 -2.5575 2.06685
274 -2.5354 2.07085
275 -2.5248 2.07044
276 -2.5135 2.06780
277 -2.4778 2.03877
278 -2.4693 2.02587
279 -2.4352 1.94530
280 -2.4195 1.89033
281 3.3705 0.00000
282 3.5929 0.00000
283 3.8983 0.00000
284 3.9991 0.00000
285 4.0302 0.00000
286 4.0599 0.00000
287 4.1071 0.00000
288 4.2467 0.00000
289 4.5076 0.00000
290 4.6185 0.00000
291 4.7250 0.00000
292 4.7804 0.00000
293 4.9248 0.00000
294 5.0451 0.00000
295 5.2267 0.00000
296 5.2748 0.00000
297 5.3448 0.00000
298 5.3984 0.00000
299 5.4444 0.00000
300 5.5480 0.00000
301 5.6353 0.00000
302 5.7090 0.00000
303 5.8607 0.00000
304 5.9861 0.00000
305 6.0488 0.00000
306 6.1160 0.00000
307 6.1791 0.00000
308 6.2163 0.00000
309 6.2635 0.00000
310 6.3234 0.00000
311 6.3639 0.00000
312 6.4301 0.00000
313 6.4515 0.00000
314 6.4588 0.00000
315 6.5080 0.00000
316 6.5481 0.00000
317 6.5778 0.00000
318 6.6188 0.00000
319 6.6461 0.00000
320 6.6683 0.00000
321 6.6928 0.00000
322 6.7538 0.00000
323 6.7756 0.00000
324 6.8066 0.00000
325 6.8477 0.00000
326 6.8595 0.00000
327 6.8938 0.00000
328 6.9142 0.00000
329 6.9329 0.00000
330 6.9495 0.00000
331 6.9638 0.00000
332 7.0043 0.00000
333 7.0097 0.00000
334 7.0327 0.00000
335 7.0524 0.00000
336 7.0772 0.00000
337 7.1243 0.00000
338 7.1384 0.00000
339 7.1926 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
19.183 26.769 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.769 37.360 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.003 -0.004 7.981 -0.000 0.000 14.893 -0.001 0.000
-0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.355 -7.076 0.203 0.022 0.076 -0.083 -0.010 -0.033
-7.076 3.880 -0.121 -0.015 -0.043 0.048 0.006 0.019
0.203 -0.121 5.980 0.059 -0.117 -1.969 -0.015 0.045
0.022 -0.015 0.059 6.439 0.020 -0.015 -2.146 -0.008
0.076 -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
-0.010 0.006 -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 57492.12646 57441.44552-68888.34644 2.25700 309.34743 -150.20895
Hartree 67595.22933 67220.34939-56760.41767 31.04767 302.87477 -42.65521
E(xc) -2611.13938 -2609.40716 -2610.81722 0.80247 -0.14908 -0.33569
Local ************************117759.50661 -9.94938 -615.01165 150.53739
n-local -803.65999 -795.61644 -779.59145 -9.43961 -0.77785 -4.31903
augment 337.08414 331.41232 328.84693 -0.30787 0.30404 3.11926
Kinetic 10558.62225 10467.32530 10425.56235 -6.83642 3.71976 46.67724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7634483 -25.7884695 -41.6596886 7.5738514 0.3074206 2.8150032
in kB -11.3534918 -18.5739295 -30.0050423 5.4550031 0.2214171 2.0274825
external PRESSURE = -19.9774878 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
-----------------------------------------------------------------------------------------------
0.483E+01 0.109E+02 0.735E+02 -.444E+01 -.101E+02 -.734E+02 -.434E+00 -.693E+00 -.127E-01 0.386E-03 0.388E-03 0.195E-02
0.223E+01 0.775E+01 0.231E+03 -.237E+01 -.753E+01 -.231E+03 0.697E-01 -.278E+00 -.372E+00 0.351E-03 0.577E-04 0.253E-02
0.400E+02 0.577E+02 -.457E+03 -.399E+02 -.587E+02 0.457E+03 -.102E+00 0.982E+00 -.497E+00 0.498E-03 0.117E-02 -.211E-03
0.218E+01 -.918E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.338E+00 -.270E+01 0.138E+01 0.937E-03 -.148E-02 0.143E-02
0.185E+02 -.114E+01 -.747E+02 -.158E+02 0.198E+01 0.753E+02 -.300E+01 -.538E+00 -.135E+01 0.588E-03 0.142E-03 0.191E-02
0.818E+01 0.275E+00 0.375E+03 -.796E+01 -.106E+00 -.375E+03 -.201E+00 -.156E+00 0.188E+00 0.137E-03 -.324E-03 0.283E-02
-.112E+02 0.917E+01 -.214E+03 0.519E+01 -.621E+01 0.215E+03 0.608E+01 -.293E+01 -.125E+01 -.352E-03 -.577E-03 0.292E-03
0.278E+00 0.149E+00 0.748E+02 -.293E+00 -.246E+00 -.748E+02 -.318E-01 -.625E-01 0.775E-01 0.145E-03 -.581E-03 0.246E-02
-.328E+00 0.570E+01 0.228E+03 0.303E+00 -.532E+01 -.228E+03 0.422E-01 -.357E+00 -.291E+00 0.397E-03 -.805E-04 0.243E-02
0.276E+02 -.594E+02 -.444E+03 -.283E+02 0.592E+02 0.444E+03 0.657E+00 0.262E+00 -.292E+00 0.865E-03 -.929E-03 0.419E-03
0.301E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.240E+00 -.260E+01 0.152E+01 0.215E-03 0.342E-03 0.249E-03
0.124E+02 0.337E+01 -.102E+03 -.118E+02 -.356E+01 0.101E+03 -.329E+00 0.135E+00 0.547E+00 0.223E-03 0.369E-03 0.102E-02
0.664E+01 -.220E+01 0.374E+03 -.655E+01 0.218E+01 -.374E+03 -.889E-01 -.277E-01 0.259E+00 -.223E-03 0.398E-03 0.256E-02
0.137E+01 0.124E+02 -.274E+03 -.571E+00 -.124E+02 0.274E+03 -.704E+00 -.103E+00 -.618E+00 0.554E-03 0.464E-03 0.595E-03
-.398E+01 -.174E+01 0.806E+02 0.410E+01 0.125E+01 -.811E+02 -.600E-01 0.409E+00 0.246E+00 -.319E-03 0.132E-03 0.204E-02
-.638E+01 0.639E+01 0.227E+03 0.639E+01 -.606E+01 -.227E+03 0.663E-01 -.329E+00 0.172E+00 -.370E-03 0.379E-04 0.264E-02
-.424E+02 0.917E+02 -.487E+03 0.398E+02 -.876E+02 0.484E+03 0.278E+01 -.419E+01 0.226E+01 -.520E-03 0.115E-02 0.772E-03
-.579E+01 -.437E+01 0.511E+03 0.535E+01 0.719E+01 -.512E+03 0.452E+00 -.279E+01 0.152E+01 0.126E-03 -.971E-03 0.117E-02
0.111E+01 -.158E+02 -.662E+02 -.154E+01 0.170E+02 0.658E+02 0.237E+00 -.408E+00 0.188E+00 -.235E-03 -.443E-03 0.143E-02
-.124E+01 0.635E+00 0.381E+03 0.128E+01 -.689E+00 -.380E+03 -.125E-01 0.512E-01 -.446E+00 -.512E-03 -.517E-03 0.271E-02
-.727E+01 -.216E+02 -.226E+03 0.100E+02 0.216E+02 0.225E+03 -.278E+01 0.100E+00 0.135E+01 -.354E-03 -.232E-03 0.953E-03
-.319E+01 -.841E+01 0.746E+02 0.301E+01 0.745E+01 -.742E+02 0.117E+00 0.894E+00 -.228E+00 -.350E-03 -.147E-03 0.208E-02
-.180E-02 0.450E+01 0.232E+03 0.286E+00 -.429E+01 -.232E+03 -.291E+00 -.180E+00 0.182E+00 -.340E-03 -.209E-04 0.262E-02
-.262E+02 -.753E+02 -.460E+03 0.227E+02 0.768E+02 0.465E+03 0.335E+01 -.149E+01 -.502E+01 -.867E-03 -.179E-02 0.167E-02
-.655E+01 -.671E+01 0.512E+03 0.596E+01 0.951E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 0.395E-03 -.537E-03 0.122E-02
-.469E+01 0.252E+01 -.104E+03 0.366E+01 -.405E+01 0.102E+03 0.139E+01 0.851E+00 0.239E+01 -.125E-03 0.495E-03 0.100E-02
-.263E+01 -.648E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.205E+00 0.392E+00 -.212E+00 -.241E-04 0.252E-03 0.210E-02
-.298E+02 0.202E+02 -.279E+03 0.262E+02 -.201E+02 0.279E+03 0.369E+01 0.200E-01 0.554E+00 -.558E-03 0.369E-03 0.670E-03
-.274E+02 0.237E+02 -.545E+03 0.311E+02 -.235E+02 0.542E+03 -.371E+01 -.325E+00 0.273E+01 -.135E-02 -.319E-03 0.145E-02
-.329E+01 0.625E+02 -.567E+03 0.102E+01 -.617E+02 0.564E+03 0.229E+01 -.649E+00 0.310E+01 0.644E-03 0.125E-02 0.104E-02
0.345E+02 -.249E+02 -.549E+03 -.285E+02 0.239E+02 0.552E+03 -.561E+01 0.749E+00 -.395E+01 0.338E-02 -.193E-02 0.447E-02
0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.689E+01 0.254E+02 0.158E-03 -.319E-03 -.191E-02
0.532E+02 -.257E+02 -.115E+03 -.635E+02 0.379E+02 0.128E+03 0.102E+02 -.121E+02 -.129E+02 0.235E-03 0.937E-03 0.236E-02
0.108E+03 0.540E+01 0.458E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.177E+01 -.453E+00 0.487E-03 -.571E-03 0.402E-02
0.787E+02 0.997E+02 -.343E+03 -.863E+02 -.111E+03 0.324E+03 0.770E+01 0.109E+02 0.188E+02 0.285E-03 0.944E-03 0.113E-02
-.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.570E-03 -.196E-02 -.181E-02
-.620E+02 -.284E+02 0.704E+02 0.804E+02 0.379E+02 -.794E+02 -.184E+02 -.960E+01 0.892E+01 0.622E-03 0.370E-03 0.330E-02
-.858E+02 0.657E+01 0.448E+03 0.107E+03 -.915E+01 -.447E+03 -.212E+02 0.246E+01 -.267E+00 0.324E-03 -.246E-03 0.423E-02
0.147E+02 -.242E+02 -.625E+03 -.504E+01 0.111E+02 0.643E+03 -.966E+01 0.131E+02 -.177E+02 0.604E-03 -.950E-03 0.657E-03
0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.414E+01 -.537E-03 -.976E-03 0.299E-02
0.594E+02 -.579E+01 -.935E+02 -.732E+02 0.291E+01 0.776E+02 0.133E+02 0.218E+01 0.171E+02 0.324E-04 -.489E-03 0.190E-02
0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 0.152E-02 -.266E-03 0.357E-02
0.481E+02 -.782E+02 -.322E+03 -.534E+02 0.944E+02 0.339E+03 0.529E+01 -.162E+02 -.169E+02 0.509E-03 -.637E-03 0.951E-03
-.215E+02 0.974E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.904E+01 0.932E-03 0.353E-03 0.309E-02
0.785E+02 0.905E+02 -.859E+03 -.820E+02 -.740E+02 0.890E+03 0.350E+01 -.165E+02 -.307E+02 0.357E-03 0.178E-02 -.332E-03
-.253E+02 -.454E+02 0.303E+03 0.318E+02 0.585E+02 -.313E+03 -.652E+01 -.131E+02 0.106E+02 0.280E-03 0.136E-03 0.358E-02
-.649E+02 0.120E+03 -.930E+03 0.702E+02 -.127E+03 0.952E+03 -.533E+01 0.781E+01 -.220E+02 -.165E-02 0.187E-02 0.183E-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 -.102E-03 0.393E-03 -.188E-02
0.738E+02 -.450E+02 -.682E+02 -.893E+02 0.542E+02 0.774E+02 0.153E+02 -.900E+01 -.954E+01 0.532E-03 -.104E-02 0.310E-02
0.103E+03 -.311E+00 0.456E+03 -.127E+03 -.116E+01 -.455E+03 0.240E+02 0.155E+01 -.637E+00 0.441E-03 0.392E-03 0.353E-02
-.747E+02 -.370E+01 -.422E+03 0.926E+02 -.101E+02 0.408E+03 -.180E+02 0.139E+02 0.139E+02 0.827E-03 -.860E-03 0.792E-03
-.463E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.553E-03 0.207E-02 -.134E-02
-.504E+02 -.413E+02 0.598E+02 0.650E+02 0.519E+02 -.708E+02 -.145E+02 -.105E+02 0.111E+02 0.480E-03 -.847E-04 0.244E-02
-.893E+02 0.383E+01 0.447E+03 0.111E+03 -.555E+01 -.447E+03 -.219E+02 0.165E+01 -.426E+00 0.169E-03 0.514E-03 0.410E-02
-.716E+02 0.772E+02 -.703E+03 0.923E+02 -.856E+02 0.719E+03 -.207E+02 0.834E+01 -.164E+02 0.616E-03 0.138E-02 0.866E-04
0.100E+02 0.948E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.223E+01 -.768E-03 -.122E-03 0.296E-02
0.430E+02 0.265E+02 -.142E+03 -.538E+02 -.309E+02 0.125E+03 0.111E+02 0.454E+01 0.170E+02 0.611E-03 0.574E-03 0.142E-02
0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.404E+01 0.310E-04 0.446E-03 0.235E-02
0.605E+02 0.370E+01 -.404E+03 -.725E+02 -.134E+01 0.421E+03 0.120E+02 -.231E+01 -.172E+02 0.716E-03 0.762E-03 0.944E-03
-.355E+02 0.769E+02 0.132E+03 0.450E+02 -.960E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.679E-03 -.561E-03 0.358E-02
-.408E+02 -.395E+02 0.345E+03 0.517E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.306E-03 -.465E-04 0.373E-02
-.117E+03 -.707E+02 -.913E+03 0.128E+03 0.773E+02 0.935E+03 -.107E+02 -.660E+01 -.223E+02 -.383E-02 -.273E-02 0.314E-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 -.349E-03 0.298E-03 -.174E-02
0.523E+02 -.185E+02 -.119E+03 -.654E+02 0.323E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.240E-03 0.743E-03 0.216E-02
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.926E-03 -.766E-03 0.384E-02
-.153E+02 0.113E+03 -.344E+03 0.520E+01 -.128E+03 0.325E+03 0.101E+02 0.150E+02 0.190E+02 -.685E-03 0.825E-03 0.150E-02
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.416E-03 -.337E-03 -.150E-02
-.785E+02 -.451E+02 0.116E+03 0.966E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.620E-03 -.250E-03 0.297E-02
-.327E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.531E-03 -.285E-03 0.450E-02
-.660E+02 -.106E+03 -.488E+03 0.755E+02 0.130E+03 0.482E+03 -.950E+01 -.238E+02 0.602E+01 -.851E-03 -.112E-02 0.170E-02
-.336E-01 0.700E+02 0.696E+03 0.452E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 -.282E-03 -.175E-02 0.271E-02
0.980E+01 0.629E+02 -.127E+03 -.140E+02 -.787E+02 0.113E+03 0.533E+01 0.154E+02 0.123E+02 0.257E-05 0.301E-04 0.200E-02
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.452E-03 -.302E-03 0.313E-02
-.736E+01 -.146E+03 -.323E+03 0.350E+00 0.167E+03 0.337E+03 0.707E+01 -.212E+02 -.137E+02 -.514E-03 -.760E-03 0.164E-02
-.311E+02 0.591E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.961E-03 0.184E-03 0.373E-02
0.133E+02 0.214E+03 -.903E+03 -.192E+02 -.236E+03 0.919E+03 0.587E+01 0.221E+02 -.160E+02 -.927E-04 0.254E-02 0.936E-03
-.148E+02 -.616E+02 0.290E+03 0.182E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.945E-05 0.111E-03 0.374E-02
0.774E+02 0.126E+03 -.992E+03 -.896E+02 -.129E+03 0.102E+04 0.121E+02 0.290E+01 -.290E+02 0.114E-02 0.203E-02 0.102E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.255E-03 -.281E-03 -.127E-02
0.444E+02 -.581E+02 -.112E+03 -.555E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.272E-03 -.693E-03 0.248E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.664E-03 0.332E-03 0.342E-02
-.233E+01 0.593E+01 -.490E+03 0.200E+01 -.210E+02 0.480E+03 0.393E+00 0.150E+02 0.103E+02 -.105E-02 -.893E-03 0.135E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.521E-03 0.446E-03 -.121E-02
-.611E+02 -.366E+02 0.805E+02 0.762E+02 0.486E+02 -.934E+02 -.151E+02 -.119E+02 0.129E+02 -.665E-03 0.479E-03 0.245E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.202E-03 0.381E-03 0.365E-02
-.104E+03 0.589E+02 -.648E+03 0.121E+03 -.669E+02 0.656E+03 -.177E+02 0.803E+01 -.792E+01 -.834E-03 0.136E-02 0.541E-03
0.447E+01 0.491E+02 0.702E+03 -.453E+01 -.641E+02 -.705E+03 0.158E+00 0.151E+02 0.361E+01 0.307E-03 0.832E-03 0.169E-02
0.480E+02 0.623E+02 -.184E+03 -.624E+02 -.754E+02 0.169E+03 0.133E+02 0.134E+02 0.173E+02 -.606E-03 0.317E-03 0.152E-02
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 0.470E-03 0.398E-03 0.288E-02
0.250E+02 0.153E+02 -.389E+03 -.351E+02 -.863E+01 0.401E+03 0.101E+02 -.667E+01 -.121E+02 -.508E-03 0.676E-03 0.109E-02
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.971E+01 0.739E+01 -.145E+02 -.937E-03 -.349E-03 0.377E-02
0.580E+02 -.113E+03 -.646E+03 -.751E+02 0.113E+03 0.627E+03 0.170E+02 -.664E+00 0.194E+02 0.665E-03 -.372E-02 0.511E-02
-.235E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.888E-05 0.137E-03 0.362E-02
0.468E+02 -.138E+03 -.817E+03 -.206E+02 0.125E+03 0.812E+03 -.262E+02 0.132E+02 0.514E+01 0.185E-02 -.222E-02 0.217E-02
0.561E+02 0.984E+02 -.914E+03 -.621E+02 -.102E+03 0.927E+03 0.604E+01 0.372E+01 -.133E+02 0.370E-02 0.240E-02 0.380E-02
0.166E+01 -.120E+02 -.497E+03 -.219E+02 0.377E+02 0.489E+03 0.201E+02 -.257E+02 0.781E+01 0.268E-03 0.131E-03 0.163E-02
-.905E+02 -.170E+03 -.943E+03 0.120E+03 0.165E+03 0.968E+03 -.299E+02 0.520E+01 -.252E+02 -.209E-02 -.235E-02 0.560E-03
-.103E+03 0.747E+01 -.922E+03 0.124E+03 0.236E+02 0.932E+03 -.218E+02 -.310E+02 -.103E+02 -.666E-03 -.635E-03 0.872E-03
0.836E+02 -.153E+03 -.693E+03 -.960E+02 0.177E+03 0.667E+03 0.125E+02 -.239E+02 0.260E+02 0.652E-03 -.188E-02 0.801E-03
-.106E+03 0.919E+02 -.914E+03 0.980E+02 -.124E+03 0.932E+03 0.833E+01 0.323E+02 -.172E+02 -.776E-03 -.407E-03 -.132E-02
0.155E+03 -.127E+03 -.863E+03 -.187E+03 0.140E+03 0.848E+03 0.320E+02 -.131E+02 0.147E+02 0.454E-02 -.431E-02 -.375E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.209E-04 -.111E-03 -.282E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.195E-03 -.246E-03 -.775E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.507E-03 0.114E-02 -.204E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.147E-04 0.240E-03 -.508E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.237E-03 0.746E-03 -.145E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.146E-03 -.110E-03 -.693E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.216E-03 0.661E-03 -.101E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.178E-03 0.823E-04 -.622E-03
-.301E+02 0.428E+02 -.291E+02 0.355E+02 -.463E+02 0.246E+02 -.539E+01 0.354E+01 0.447E+01 -.130E-04 0.679E-04 0.216E-03
0.463E+02 0.547E+02 -.940E+02 -.522E+02 -.594E+02 0.906E+02 0.580E+01 0.468E+01 0.343E+01 -.437E-04 0.237E-03 -.908E-05
0.508E+02 -.748E+02 -.146E+03 -.560E+02 0.812E+02 0.146E+03 0.527E+01 -.634E+01 0.449E+00 -.291E-03 0.266E-04 0.853E-04
-.254E+02 0.751E+02 -.160E+03 0.278E+02 -.828E+02 0.161E+03 -.238E+01 0.775E+01 -.353E+00 0.163E-04 -.241E-04 0.103E-03
0.264E+02 -.342E+01 -.197E+03 -.305E+02 0.796E+00 0.204E+03 0.412E+01 0.265E+01 -.651E+01 -.253E-03 -.473E-03 0.509E-03
-.798E+02 -.495E+02 -.154E+03 0.865E+02 0.545E+02 0.154E+03 -.662E+01 -.499E+01 -.485E+00 -.227E-02 -.191E-02 -.233E-03
-.136E+02 -.157E+02 -.195E+03 0.165E+02 0.157E+02 0.202E+03 -.296E+01 -.769E-01 -.765E+01 0.702E-03 -.766E-03 -.118E-02
0.489E+02 -.676E+02 -.202E+03 -.515E+02 0.715E+02 0.209E+03 0.252E+01 -.380E+01 -.706E+01 0.344E-03 -.307E-03 0.631E-03
-----------------------------------------------------------------------------------------------
-.937E+02 -.784E+02 0.513E+02 0.163E-12 -.426E-12 -.767E-12 0.937E+02 0.784E+02 -.514E+02 0.757E-02 -.122E-01 0.176E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.039933 0.049452 0.025437
3.59852 1.21201 7.19910 -0.068236 -0.053591 0.027917
2.94982 0.87286 14.27980 0.018061 -0.053531 -0.210032
0.93550 3.87752 3.50982 -0.018117 -0.008339 0.091237
0.86725 3.72603 10.84013 -0.266797 0.308547 -0.748506
3.38170 3.61775 5.35951 0.016017 0.012876 0.073748
3.32991 3.39479 12.57067 0.067823 0.038353 0.081789
1.21249 6.15458 8.95201 -0.047272 -0.159488 0.106547
3.65594 6.08705 7.18763 0.018088 0.023666 0.118227
3.09066 5.79761 14.38187 -0.109045 0.080458 -0.109131
1.06302 8.73520 3.43736 0.015719 -0.006621 0.095443
0.81718 8.54004 10.86348 0.183964 -0.051941 -0.065147
3.46113 8.49872 5.35635 -0.000964 -0.049074 0.097659
3.31981 8.20374 12.62143 0.094517 -0.089859 -0.046848
6.04509 1.69179 9.06343 0.067358 -0.084302 -0.232525
8.42924 0.96791 7.22369 0.077128 -0.002926 -0.001430
7.88790 1.21118 14.47167 0.137519 -0.006317 -0.016689
5.77098 3.59982 3.48316 0.011930 0.024308 0.078028
5.80366 4.14238 10.80307 -0.191868 0.887781 -0.285115
8.20936 3.39079 5.37960 0.034655 -0.003045 0.101884
8.12362 3.44621 12.56078 -0.045668 0.034208 -0.069744
6.11699 6.61877 9.02632 -0.054596 -0.072266 0.112248
8.49158 5.89577 7.15046 -0.006904 0.033333 0.092249
7.92372 6.42640 15.31949 -0.166461 -0.009705 0.058353
5.84218 8.47711 3.46119 -0.001012 0.014659 0.086305
5.70641 9.01642 10.85556 0.357465 -0.681550 0.516871
8.30775 8.28976 5.30811 0.004077 -0.011758 0.123471
8.13861 8.33525 12.78392 0.101750 0.197936 -0.147333
9.38416 3.79010 15.24934 -0.011330 -0.095004 -0.046589
5.25243 2.19753 15.28513 0.014735 0.112802 0.025880
5.78098 4.92222 16.84238 0.340793 -0.186510 -0.160141
0.65333 0.17188 2.42458 -0.009404 -0.011345 -0.034495
0.74994 0.30361 10.27605 -0.110996 0.007993 -0.084208
2.89341 2.36961 6.29161 -0.002731 0.040906 -0.021196
2.95257 1.82746 12.94191 0.019156 -0.007945 0.006903
1.46045 2.64167 2.52413 0.009637 0.007338 -0.044522
1.47769 2.71859 9.72552 -0.028039 -0.108446 -0.053025
4.03057 4.79419 6.27937 0.009793 -0.110839 -0.062089
3.43910 4.29143 13.92767 -0.003744 -0.022116 0.076406
4.48867 3.03385 4.31613 0.057474 -0.022189 -0.051380
4.32554 3.67707 11.26406 -0.481788 -0.696539 1.214420
2.12600 4.26732 4.55778 -0.074284 0.019621 -0.055141
1.88645 3.95973 12.04047 -0.011930 -0.004464 0.027705
2.56083 0.70821 8.35057 0.042753 -0.002059 -0.028055
1.46462 0.71216 14.93059 0.007363 0.011385 0.023785
0.09234 1.43359 7.87808 -0.025245 0.024456 -0.040325
8.74268 2.25318 15.42534 -0.040241 0.073280 -0.011037
0.45069 5.09392 2.57366 0.007846 -0.001465 -0.020256
0.64666 5.15975 10.10701 -0.247026 0.133220 -0.356052
2.96019 7.25541 6.28748 -0.024485 0.084811 -0.070731
3.63686 6.70846 13.13856 -0.066979 0.017741 0.059689
1.57142 7.45479 2.50207 0.003620 -0.013390 -0.036057
1.35941 7.60751 9.65855 -0.022981 0.101525 0.069925
4.06550 9.69238 6.28906 0.018321 -0.063443 -0.043177
3.64657 9.21105 13.85677 -0.043936 0.016946 0.089924
4.59993 7.91068 4.35144 0.059564 0.007778 -0.046496
4.24174 8.50351 11.33393 0.320928 0.212080 -0.392426
2.23129 9.13437 4.50555 -0.070241 0.022249 -0.056475
1.77337 8.44790 12.17901 -0.038882 0.050134 0.013958
2.65578 5.64968 8.40041 0.025859 0.021255 -0.056385
0.23574 6.28246 7.66394 0.007081 0.047563 -0.057423
8.98984 5.26970 15.90517 0.131273 -0.004659 -0.003363
5.39286 9.64919 2.45196 0.026753 -0.018102 -0.029321
5.56414 0.80571 10.34677 0.081507 -0.048611 0.258465
7.92117 1.92295 6.01240 -0.025808 0.064523 -0.028580
7.61235 1.96181 13.03570 -0.027705 0.005194 0.024894
6.29447 2.33133 2.54012 -0.007905 -0.006516 -0.034334
6.37552 3.18754 9.61375 0.062752 -0.054192 0.201400
8.52188 4.35878 6.64657 -0.008697 -0.108617 -0.089734
8.94653 4.18395 13.72794 0.004496 0.055745 0.096954
9.45771 3.23266 4.35854 0.093612 -0.016256 -0.080168
9.17844 3.20512 11.41567 1.096338 -0.325214 -1.745453
6.93539 3.97313 4.56129 -0.070169 0.020302 -0.053473
6.83890 4.26246 12.05372 0.054576 -0.027120 0.036695
7.34988 0.97375 8.43341 -0.101872 0.029212 0.068748
6.47698 1.06252 15.30712 0.054786 -0.178322 0.023611
4.90850 1.83569 7.92020 0.042576 0.016400 0.057689
3.81880 1.47560 15.52779 -0.087908 -0.017459 0.085530
5.35614 4.78866 2.48025 0.013580 0.010940 -0.047848
5.68422 5.66589 10.26642 -0.201466 0.033004 -0.325595
8.00619 6.80270 5.89388 -0.017442 0.077159 -0.070271
8.03915 7.00624 13.76285 0.054186 -0.072899 -0.033783
6.33458 7.19421 2.52223 0.012296 0.002249 -0.032391
6.27448 8.11851 9.63065 -0.017103 0.124890 -0.048571
8.62408 9.22829 6.60010 0.003308 -0.073621 -0.061611
8.57280 9.53762 13.93798 -0.005410 0.015251 0.009602
9.55504 8.15649 4.28762 0.094968 -0.006225 -0.075040
9.08290 8.09782 11.38952 -1.041037 0.255036 2.155613
7.03777 8.88650 4.49301 -0.086722 0.050131 -0.078049
6.71022 8.84421 12.16865 -0.055285 -0.003685 -0.028356
7.51958 6.08489 8.43223 -0.003062 -0.013604 -0.028378
6.47132 5.72090 15.55371 -0.170890 -0.016815 0.171887
5.02470 6.66391 7.83341 -0.032409 0.017032 -0.081776
3.94986 5.92715 15.77178 0.020690 -0.068601 -0.109965
5.36091 3.40467 16.34356 0.021396 0.304221 0.130729
5.27227 2.69718 13.71174 -0.089139 0.051510 -0.048732
8.14199 7.64955 16.39488 0.050658 0.015823 0.031155
1.16913 3.59031 15.75995 0.009512 0.030583 0.014015
1.56350 6.33164 14.64015 0.107213 -0.058428 0.023386
7.01723 4.53604 17.91745 0.052526 0.006440 -0.016153
4.76578 5.69248 17.93220 0.157178 -0.067085 0.206973
0.96103 1.11568 2.52083 -0.000593 -0.004170 0.005504
1.90207 2.92574 1.70741 0.006737 -0.011839 0.019504
0.89076 5.98822 2.57460 -0.000955 -0.009402 0.010922
2.00258 7.70348 1.66802 0.000978 -0.009562 0.035224
5.72800 0.84158 2.53904 0.001423 -0.014102 -0.012283
6.67070 2.59686 1.68494 0.001393 -0.005768 0.023956
5.73064 5.71084 2.54542 0.005691 -0.007654 0.008178
6.72419 7.44694 1.66909 0.007955 -0.013014 0.031402
5.95818 2.24008 13.17685 0.035469 0.012778 -0.028008
0.78970 0.15497 14.49931 -0.086222 -0.031379 -0.018242
7.50891 8.38368 16.31534 0.061450 0.040437 0.050879
1.43538 2.64727 15.78874 0.006428 0.036799 0.001797
1.09146 5.99729 15.42681 0.000247 0.028445 -0.052515
7.77711 5.13977 17.95730 0.053295 -0.015882 -0.062990
5.13740 5.69032 18.83454 0.016242 -0.105838 -0.192009
3.62977 6.37889 16.56972 -0.125552 0.081946 -0.003544
-----------------------------------------------------------------------------------
total drift: 0.001852 -0.019587 0.062886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3812099258 eV
energy without entropy= -846.5214485131 energy(sigma->0) = -846.42795612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
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 0.948 0.473 2.040
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 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.938 0.463 2.020
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.425 1.905
29 0.622 0.955 0.473 2.050
30 0.624 0.974 0.496 2.094
31 0.606 0.907 0.441 1.954
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 1.237 2.973 0.006 4.216
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 1.236 3.008 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.973 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 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.955 0.006 4.201
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 2.989 0.007 4.239
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 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.239 2.957 0.006 4.203
77 1.231 3.005 0.005 4.241
78 1.243 2.977 0.007 4.227
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 2.967 0.004 4.199
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 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
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 1.238 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.239 2.988 0.009 4.236
95 1.227 2.997 0.004 4.228
96 1.246 2.980 0.011 4.237
97 1.244 2.952 0.011 4.208
98 1.245 2.957 0.011 4.213
99 1.244 2.960 0.010 4.214
100 1.246 2.941 0.010 4.198
101 1.248 2.942 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 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 108.12 239.28 16.09 363.49
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): 1085.316
User time (sec): 861.684
System time (sec): 223.631
Elapsed time (sec): 1085.944
Maximum memory used (kb): 950756.
Average memory used (kb): N/A
Minor page faults: 340410
Major page faults: 0
Voluntary context switches: 25972