./iterations/neb0_image07_iter33_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 06:33:27
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 0.305 0.090 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.537- 39 1.64 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 0.320 0.597 0.616- 94 1.62 39 1.62 99 1.64 51 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 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
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 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 70 1.60 74 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 0.810 0.656 0.653- 92 1.62 97 1.63 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 0.837 0.855 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.225 0.653- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.594 0.505 0.719- 95 1.65 100 1.66 92 1.66 101 1.70
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 0.304 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.441 0.596- 10 1.62 7 1.64
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 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.377 0.690 0.562- 14 1.62 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 0.373 0.944 0.592- 14 1.62 3 1.62
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 0.183 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.922 0.541 0.678- 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 0.783 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.60 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.105 0.652- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 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 0.828 0.717 0.587- 28 1.66 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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.585 0.663- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.612 0.675- 117 1.01 10 1.62
95 0.549 0.351 0.696- 30 1.60 31 1.65
96 0.542 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.98 10 1.64
100 0.715 0.466 0.766- 115 0.97 31 1.66
101 0.489 0.590 0.764- 116 1.02 31 1.70
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 0.613 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.112 0.615 0.659- 99 0.98
115 0.795 0.525 0.768- 100 0.97
116 0.523 0.587 0.806- 101 1.02
117 0.373 0.661 0.710- 94 1.01
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
0.304526200 0.089696770 0.609414780
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343145730 0.349913340 0.537462750
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319956980 0.596759110 0.615835420
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341675290 0.841446650 0.538841340
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811178890 0.122588540 0.617217580
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834342520 0.353510240 0.536223870
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810006830 0.656188360 0.652985040
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836677010 0.854895480 0.545524310
0.964113820 0.388224560 0.650869470
0.541753240 0.224589430 0.652528970
0.593751690 0.504732210 0.718641620
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303719430 0.189413530 0.553048700
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356451640 0.441074960 0.596187090
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194614600 0.407260420 0.514187570
0.262802610 0.072679470 0.356440280
0.151358760 0.072585450 0.637087680
0.009476160 0.147120430 0.336272340
0.896087300 0.231006690 0.658227090
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377144550 0.689627940 0.562353100
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373494110 0.944177610 0.591699780
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182596470 0.865249200 0.519527250
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922430130 0.540642520 0.678276790
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782797370 0.200571220 0.556013250
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918045770 0.429269980 0.586049870
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702002280 0.436971280 0.514590680
0.754273190 0.099930330 0.359976310
0.665221550 0.104573020 0.652158430
0.503729170 0.188385610 0.338070050
0.395437050 0.149541490 0.662834940
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828103310 0.717059020 0.586964250
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.884954000 0.978685030 0.593715110
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689325360 0.907755080 0.519351880
0.771688900 0.624455430 0.359925960
0.661640830 0.584813460 0.662654360
0.515654500 0.683876040 0.334365410
0.405557340 0.611591630 0.674768510
0.548649710 0.350535960 0.696343010
0.542061330 0.273110070 0.585105260
0.830060420 0.780088340 0.698892490
0.120846880 0.366170830 0.672680940
0.161368970 0.648514400 0.625065880
0.714826160 0.465819320 0.765888790
0.489179610 0.590065550 0.764376240
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
0.613099860 0.229318280 0.561640360
0.081159700 0.015770360 0.618824930
0.769195460 0.858057800 0.695184280
0.147699390 0.269085160 0.673970740
0.111795050 0.615270760 0.658544900
0.794595270 0.524887220 0.767876000
0.522718020 0.586528670 0.805799310
0.372671760 0.660873940 0.710281090
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
0.30452620 0.08969677 0.60941478
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34314573 0.34991334 0.53746275
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31995698 0.59675911 0.61583542
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34167529 0.84144665 0.53884134
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81117889 0.12258854 0.61721758
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83434252 0.35351024 0.53622387
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81000683 0.65618836 0.65298504
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83667701 0.85489548 0.54552431
0.96411382 0.38822456 0.65086947
0.54175324 0.22458943 0.65252897
0.59375169 0.50473221 0.71864162
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30371943 0.18941353 0.55304870
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35645164 0.44107496 0.59618709
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19461460 0.40726042 0.51418757
0.26280261 0.07267947 0.35644028
0.15135876 0.07258545 0.63708768
0.00947616 0.14712043 0.33627234
0.89608730 0.23100669 0.65822709
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37714455 0.68962794 0.56235310
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37349411 0.94417761 0.59169978
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18259647 0.86524920 0.51952725
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92243013 0.54064252 0.67827679
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78279737 0.20057122 0.55601325
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91804577 0.42926998 0.58604987
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70200228 0.43697128 0.51459068
0.75427319 0.09993033 0.35997631
0.66522155 0.10457302 0.65215843
0.50372917 0.18838561 0.33807005
0.39543705 0.14954149 0.66283494
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82810331 0.71705902 0.58696425
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88495400 0.97868503 0.59371511
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932536 0.90775508 0.51935188
0.77168890 0.62445543 0.35992596
0.66164083 0.58481346 0.66265436
0.51565450 0.68387604 0.33436541
0.40555734 0.61159163 0.67476851
0.54864971 0.35053596 0.69634301
0.54206133 0.27311007 0.58510526
0.83006042 0.78008834 0.69889249
0.12084688 0.36617083 0.67268094
0.16136897 0.64851440 0.62506588
0.71482616 0.46581932 0.76588879
0.48917961 0.59006555 0.76437624
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
0.61309986 0.22931828 0.56164036
0.08115970 0.01577036 0.61882493
0.76919546 0.85805780 0.69518428
0.14769939 0.26908516 0.67397074
0.11179505 0.61527076 0.65854490
0.79459527 0.52488722 0.76787600
0.52271802 0.58652867 0.80579931
0.37267176 0.66087394 0.71028109
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96740074 0.87403403 14.27717445
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34372180 3.40966756 12.59150532
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11776320 5.81501173 14.42759515
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32939336 8.19932542 12.62380248
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90438668 1.19454196 14.45997595
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.13010050 3.44471690 12.56248123
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89296575 6.39410936 15.29792456
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15284852 8.33037512 12.78036897
9.39463358 3.78298434 15.24836166
5.27901693 2.18847127 15.28723990
5.78570647 4.91827217 16.83610591
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95953932 1.84570605 12.95664797
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47337884 4.29797555 13.96728036
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89638694 3.96847586 12.04622185
2.56083273 0.70821201 8.35056882
1.47488819 0.70729585 14.92548630
0.09233874 1.43358855 7.87808077
8.73176140 2.25100311 15.42073363
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67501718 6.71995533 13.17462847
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63944613 9.20036877 13.86215310
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77927843 8.43126508 12.17131816
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98845436 5.26819372 15.89045159
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62782807 1.95443015 13.02610050
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94573176 4.18294405 13.72978882
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84053486 4.25798798 12.05566578
7.34987933 0.97375311 8.43340980
6.48213165 1.01899297 15.27855901
4.90849823 1.83568967 7.92019695
3.85326516 1.45718013 15.52868487
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.06930365 6.98725255 13.75121062
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.62327496 9.53662011 13.90936761
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71700689 8.84545598 12.16720965
7.51958358 6.08489354 8.43223021
6.44723997 5.69860949 15.52445430
5.02470246 6.66390697 7.83340583
3.95188050 5.95954455 15.80826073
5.34621834 3.41573457 16.31370121
5.28201906 2.66127192 13.70765880
8.08837435 7.60143041 16.37342961
1.17757067 3.56808574 15.75935380
1.57243088 6.31933184 14.64384342
6.96549485 4.53909252 17.94299749
4.76672266 5.74978754 17.90756195
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
5.97424123 2.23455070 13.15793063
0.79084609 0.15367143 14.49763244
7.49528670 8.36118978 16.28655485
1.43923012 2.62205191 15.78957083
1.08936674 5.99539517 15.42817918
7.74279058 5.11466904 17.98955321
5.09353166 5.71532305 18.87800838
3.63143288 6.43976715 16.64023809
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1362 (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) : 0.4236280E+04 (-0.2385960E+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 = 46072.92497969
-Hartree energ DENC = -76183.74970850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90535598
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01684914
eigenvalues EBANDS = -1925.84355306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.28014139 eV
energy without entropy = 4236.29699053 energy(sigma->0) = 4236.28575777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4661270E+04 (-0.4563265E+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 = 46072.92497969
-Hartree energ DENC = -76183.74970850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90535598
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01582025
eigenvalues EBANDS = -6587.14588708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.98952324 eV
energy without entropy = -425.00534349 energy(sigma->0) = -424.99479666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5173081E+03 (-0.5150217E+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 = 46072.92497969
-Hartree energ DENC = -76183.74970850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90535598
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03000652
eigenvalues EBANDS = -7104.46813894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.29758884 eV
energy without entropy = -942.32759536 energy(sigma->0) = -942.30759101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1244854E+02 (-0.1240192E+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 = 46072.92497969
-Hartree energ DENC = -76183.74970850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90535598
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03109732
eigenvalues EBANDS = -7116.91777194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74613104 eV
energy without entropy = -954.77722835 energy(sigma->0) = -954.75649681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3984124E+00 (-0.3978695E+00)
number of electron 560.0000357 magnetization
augmentation part 51.8791373 magnetization
Broyden mixing:
rms(total) = 0.81159E+01 rms(broyden)= 0.81103E+01
rms(prec ) = 0.84280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -76183.74970850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90535598
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03049998
eigenvalues EBANDS = -7117.31558705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14454349 eV
energy without entropy = -955.17504347 energy(sigma->0) = -955.15471015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080067E+03 (-0.4704784E+02)
number of electron 560.0000305 magnetization
augmentation part 42.2405387 magnetization
Broyden mixing:
rms(total) = 0.37555E+01 rms(broyden)= 0.37532E+01
rms(prec ) = 0.37886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -77503.55024441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67831035
PAW double counting = 45860.44097079 -45463.79312381
entropy T*S EENTRO = 0.01908041
eigenvalues EBANDS = -5749.57499839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13785437 eV
energy without entropy = -847.15693477 energy(sigma->0) = -847.14421450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4830227E+00 (-0.1453000E+01)
number of electron 560.0000303 magnetization
augmentation part 41.5567737 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.14871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.2773 1.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -77722.23182849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.76634368
PAW double counting = 65435.84109550 -65038.87312126
entropy T*S EENTRO = 0.01947191
eigenvalues EBANDS = -5541.81894365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65483163 eV
energy without entropy = -846.67430354 energy(sigma->0) = -846.66132227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3685377E+00 (-0.9461587E-01)
number of electron 560.0000304 magnetization
augmentation part 41.7699979 magnetization
Broyden mixing:
rms(total) = 0.59902E+00 rms(broyden)= 0.59898E+00
rms(prec ) = 0.61875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0854 1.0854 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -77829.74701537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.70436908
PAW double counting = 75393.67848732 -74996.75693993
entropy T*S EENTRO = 0.04775513
eigenvalues EBANDS = -5437.85510083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28629392 eV
energy without entropy = -846.33404905 energy(sigma->0) = -846.30221230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.4763012E-01 (-0.5327819E-01)
number of electron 560.0000301 magnetization
augmentation part 41.7002069 magnetization
Broyden mixing:
rms(total) = 0.16665E+00 rms(broyden)= 0.16609E+00
rms(prec ) = 0.18685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.5109 1.0976 1.0976 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -77974.26929685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57226124
PAW double counting = 83203.95069401 -82807.58760739
entropy T*S EENTRO = 0.07513961
eigenvalues EBANDS = -5298.62200510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23866380 eV
energy without entropy = -846.31380340 energy(sigma->0) = -846.26371033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.4117265E-01 (-0.1286008E-01)
number of electron 560.0000305 magnetization
augmentation part 41.6775731 magnetization
Broyden mixing:
rms(total) = 0.14347E+00 rms(broyden)= 0.14287E+00
rms(prec ) = 0.16357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.5312 1.1054 1.1054 0.4943 0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -77982.49892966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86674575
PAW double counting = 83075.76702991 -82679.39648661
entropy T*S EENTRO = 0.09821498
eigenvalues EBANDS = -5290.67621621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19749115 eV
energy without entropy = -846.29570613 energy(sigma->0) = -846.23022948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2423106E-01 (-0.7795098E-02)
number of electron 560.0000301 magnetization
augmentation part 41.6727321 magnetization
Broyden mixing:
rms(total) = 0.12282E+00 rms(broyden)= 0.12225E+00
rms(prec ) = 0.13870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
2.5454 1.1173 1.1173 0.7981 0.7981 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -77991.81400273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99553469
PAW double counting = 83041.32291154 -82644.92933536
entropy T*S EENTRO = 0.11434833
eigenvalues EBANDS = -5281.50486725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17326009 eV
energy without entropy = -846.28760842 energy(sigma->0) = -846.21137620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.1473062E-01 (-0.1636944E-01)
number of electron 560.0000303 magnetization
augmentation part 41.6712634 magnetization
Broyden mixing:
rms(total) = 0.17137E+00 rms(broyden)= 0.17026E+00
rms(prec ) = 0.19822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.5378 1.7146 1.0407 1.0407 0.5186 0.5186 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78001.12116902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13834674
PAW double counting = 82865.42592148 -82468.97034549
entropy T*S EENTRO = 0.09315055
eigenvalues EBANDS = -5272.39604568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18799072 eV
energy without entropy = -846.28114127 energy(sigma->0) = -846.21904090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.2729138E-01 (-0.2217331E-02)
number of electron 560.0000304 magnetization
augmentation part 41.6649507 magnetization
Broyden mixing:
rms(total) = 0.97777E-01 rms(broyden)= 0.96334E-01
rms(prec ) = 0.11725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
2.5378 1.7096 1.0366 1.0366 0.5957 0.5957 0.2565 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78019.06628508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34974347
PAW double counting = 82567.43629739 -82170.93857708
entropy T*S EENTRO = 0.12101971
eigenvalues EBANDS = -5254.70504843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16069934 eV
energy without entropy = -846.28171905 energy(sigma->0) = -846.20103924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2490476E-02 (-0.2330979E-02)
number of electron 560.0000303 magnetization
augmentation part 41.6633408 magnetization
Broyden mixing:
rms(total) = 0.78877E-01 rms(broyden)= 0.78648E-01
rms(prec ) = 0.93156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
2.5404 1.9566 1.0303 1.0303 0.6643 0.6643 0.3239 0.3239 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78023.17288591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36330752
PAW double counting = 82536.01011210 -82139.50396459
entropy T*S EENTRO = 0.12512351
eigenvalues EBANDS = -5250.62205218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15820886 eV
energy without entropy = -846.28333238 energy(sigma->0) = -846.19991670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.9738321E-02 (-0.9676733E-03)
number of electron 560.0000302 magnetization
augmentation part 41.6652267 magnetization
Broyden mixing:
rms(total) = 0.59952E-01 rms(broyden)= 0.59853E-01
rms(prec ) = 0.70704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
2.5509 2.3378 1.0716 1.0716 0.8460 0.8460 0.4767 0.4767 0.2802 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78036.10705723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43334846
PAW double counting = 82385.29337105 -81988.73853635
entropy T*S EENTRO = 0.13175604
eigenvalues EBANDS = -5237.80350319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14847054 eV
energy without entropy = -846.28022658 energy(sigma->0) = -846.19238922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4926265E-02 (-0.1855266E-02)
number of electron 560.0000302 magnetization
augmentation part 41.6691674 magnetization
Broyden mixing:
rms(total) = 0.18567E-01 rms(broyden)= 0.17984E-01
rms(prec ) = 0.26236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
2.7474 2.5366 1.1444 1.1444 0.9571 0.6739 0.6739 0.4848 0.4848 0.2778
0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78049.75072268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50065994
PAW double counting = 82279.46120881 -81882.86545104
entropy T*S EENTRO = 0.13337580
eigenvalues EBANDS = -5224.26476579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14354428 eV
energy without entropy = -846.27692008 energy(sigma->0) = -846.18800288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2096505E-02 (-0.8078011E-03)
number of electron 560.0000302 magnetization
augmentation part 41.6688433 magnetization
Broyden mixing:
rms(total) = 0.40705E-01 rms(broyden)= 0.40509E-01
rms(prec ) = 0.47716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
2.8510 2.5604 1.1763 1.1763 0.9271 0.9271 0.8332 0.4847 0.4847 0.5217
0.2795 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78060.56773917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55651185
PAW double counting = 82240.00650361 -81843.39396728
entropy T*S EENTRO = 0.13521900
eigenvalues EBANDS = -5213.52431948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14564078 eV
energy without entropy = -846.28085978 energy(sigma->0) = -846.19071378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5070259E-03 (-0.2455157E-03)
number of electron 560.0000302 magnetization
augmentation part 41.6671829 magnetization
Broyden mixing:
rms(total) = 0.22192E-01 rms(broyden)= 0.22147E-01
rms(prec ) = 0.26399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.8793 2.6133 1.5963 1.2219 1.0963 1.0963 0.7391 0.7391 0.4900 0.4900
0.4830 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78067.92722520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58713074
PAW double counting = 82254.64203729 -81858.02916357
entropy T*S EENTRO = 0.13720853
eigenvalues EBANDS = -5206.19828629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14614781 eV
energy without entropy = -846.28335634 energy(sigma->0) = -846.19188399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2600587E-02 (-0.1323978E-03)
number of electron 560.0000302 magnetization
augmentation part 41.6661515 magnetization
Broyden mixing:
rms(total) = 0.18175E-01 rms(broyden)= 0.18165E-01
rms(prec ) = 0.21749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
3.2019 2.5917 2.1798 1.0537 1.0537 1.0481 0.9083 0.9083 0.4878 0.4878
0.6050 0.4876 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78074.60391603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60782827
PAW double counting = 82284.66220654 -81888.05108427
entropy T*S EENTRO = 0.13797823
eigenvalues EBANDS = -5199.54391183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14874839 eV
energy without entropy = -846.28672662 energy(sigma->0) = -846.19474114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2329052E-02 (-0.1313507E-03)
number of electron 560.0000302 magnetization
augmentation part 41.6659253 magnetization
Broyden mixing:
rms(total) = 0.65853E-02 rms(broyden)= 0.64411E-02
rms(prec ) = 0.86305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
3.3423 2.5899 2.2435 1.1291 0.9927 0.9927 1.0131 1.0131 0.6736 0.6736
0.4878 0.4878 0.4597 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78080.50584807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62262965
PAW double counting = 82299.30234744 -81902.69009415
entropy T*S EENTRO = 0.13991939
eigenvalues EBANDS = -5193.66218239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15107745 eV
energy without entropy = -846.29099684 energy(sigma->0) = -846.19771724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1844040E-02 (-0.5142919E-04)
number of electron 560.0000302 magnetization
augmentation part 41.6660700 magnetization
Broyden mixing:
rms(total) = 0.62742E-02 rms(broyden)= 0.62606E-02
rms(prec ) = 0.80228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
3.7753 2.5592 2.3069 1.5507 1.1807 1.1807 1.0403 0.8177 0.8177 0.4879
0.4879 0.6209 0.6209 0.4621 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78082.87155575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62443264
PAW double counting = 82307.91788820 -81911.30612904
entropy T*S EENTRO = 0.13960054
eigenvalues EBANDS = -5191.29930876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15292149 eV
energy without entropy = -846.29252203 energy(sigma->0) = -846.19945500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2319352E-02 (-0.4050215E-04)
number of electron 560.0000302 magnetization
augmentation part 41.6657383 magnetization
Broyden mixing:
rms(total) = 0.48454E-02 rms(broyden)= 0.47986E-02
rms(prec ) = 0.58205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
4.9091 2.6080 2.1963 1.8685 1.1321 1.1321 1.0634 0.9351 0.9351 0.7024
0.7024 0.4880 0.4880 0.6063 0.4654 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78087.01197525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63269011
PAW double counting = 82315.81040272 -81919.19861841
entropy T*S EENTRO = 0.14038484
eigenvalues EBANDS = -5187.17027553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15524084 eV
energy without entropy = -846.29562568 energy(sigma->0) = -846.20203578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1123869E-02 (-0.1736980E-04)
number of electron 560.0000302 magnetization
augmentation part 41.6654626 magnetization
Broyden mixing:
rms(total) = 0.31377E-02 rms(broyden)= 0.31256E-02
rms(prec ) = 0.37693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
5.5085 2.5967 2.2147 2.2147 1.0072 1.0072 1.2032 1.1107 1.0489 0.8034
0.8034 0.4880 0.4880 0.5803 0.5803 0.2799 0.2799 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78088.96036454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63660114
PAW double counting = 82318.17892227 -81921.56754940
entropy T*S EENTRO = 0.14020392
eigenvalues EBANDS = -5185.22632878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15636471 eV
energy without entropy = -846.29656863 energy(sigma->0) = -846.20309935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5622440E-03 (-0.8347217E-05)
number of electron 560.0000302 magnetization
augmentation part 41.6655575 magnetization
Broyden mixing:
rms(total) = 0.16711E-02 rms(broyden)= 0.16556E-02
rms(prec ) = 0.20675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
6.0671 2.6962 2.2574 2.2574 1.3922 0.9828 0.9828 1.0613 1.0613 0.8099
0.8099 0.8378 0.4880 0.4880 0.2799 0.2799 0.5995 0.5995 0.4620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78089.91198786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63733836
PAW double counting = 82317.20135420 -81920.58996018
entropy T*S EENTRO = 0.14051922
eigenvalues EBANDS = -5184.27634138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15692695 eV
energy without entropy = -846.29744618 energy(sigma->0) = -846.20376669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.3636234E-03 (-0.2800798E-05)
number of electron 560.0000302 magnetization
augmentation part 41.6655149 magnetization
Broyden mixing:
rms(total) = 0.10900E-02 rms(broyden)= 0.10850E-02
rms(prec ) = 0.13626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
6.8814 2.8316 2.5523 2.0301 2.0301 1.0893 1.0893 1.0789 1.0789 0.8370
0.8370 0.8281 0.8281 0.4880 0.4880 0.2799 0.2799 0.5865 0.5865 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78090.24534980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63608943
PAW double counting = 82319.74460024 -81923.13424562
entropy T*S EENTRO = 0.14029863
eigenvalues EBANDS = -5183.94083414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15729057 eV
energy without entropy = -846.29758921 energy(sigma->0) = -846.20405678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2403234E-03 (-0.2504697E-05)
number of electron 560.0000302 magnetization
augmentation part 41.6656145 magnetization
Broyden mixing:
rms(total) = 0.71114E-03 rms(broyden)= 0.70921E-03
rms(prec ) = 0.84227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
7.3268 3.1697 2.5404 2.3078 2.3078 1.0760 1.0760 1.1005 1.1005 0.9374
0.9003 0.9003 0.8091 0.8091 0.4880 0.4880 0.2799 0.2799 0.5789 0.5789
0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78090.55334242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63582517
PAW double counting = 82320.83278491 -81924.22267467
entropy T*S EENTRO = 0.14028009
eigenvalues EBANDS = -5183.63255467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15753090 eV
energy without entropy = -846.29781099 energy(sigma->0) = -846.20429093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1166777E-03 (-0.6500569E-06)
number of electron 560.0000302 magnetization
augmentation part 41.6655504 magnetization
Broyden mixing:
rms(total) = 0.43536E-03 rms(broyden)= 0.43254E-03
rms(prec ) = 0.51076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
7.6841 3.3301 2.6619 2.4745 1.6704 1.6704 1.1271 1.1271 1.1256 1.1256
0.8223 0.8223 0.8749 0.8749 0.8771 0.4880 0.4880 0.2799 0.2799 0.5792
0.5792 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78090.59538988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63575153
PAW double counting = 82320.29357726 -81923.68366200
entropy T*S EENTRO = 0.14026576
eigenvalues EBANDS = -5183.59034093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15764758 eV
energy without entropy = -846.29791334 energy(sigma->0) = -846.20440283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4050171E-04 (-0.5542751E-06)
number of electron 560.0000302 magnetization
augmentation part 41.6655355 magnetization
Broyden mixing:
rms(total) = 0.33431E-03 rms(broyden)= 0.33380E-03
rms(prec ) = 0.37535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
7.7771 3.6421 2.5801 2.2625 2.2625 1.4439 1.4439 1.0217 1.0217 1.0580
1.0580 0.8504 0.8504 0.8155 0.8155 0.4880 0.4880 0.7961 0.2799 0.2799
0.5819 0.5819 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78090.62116696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63591020
PAW double counting = 82319.64082320 -81923.03068127
entropy T*S EENTRO = 0.14020162
eigenvalues EBANDS = -5183.56492556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15768808 eV
energy without entropy = -846.29788970 energy(sigma->0) = -846.20442195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1085620E-04 (-0.2066343E-06)
number of electron 560.0000302 magnetization
augmentation part 41.6655416 magnetization
Broyden mixing:
rms(total) = 0.28599E-03 rms(broyden)= 0.28502E-03
rms(prec ) = 0.31728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
7.8831 3.8147 2.6270 2.4755 2.2188 1.1155 1.1155 1.1607 1.1607 1.1118
1.1118 1.0371 0.8261 0.8261 0.9238 0.8860 0.8860 0.4880 0.4880 0.2799
0.2799 0.5796 0.5796 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78090.60703133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63578180
PAW double counting = 82319.81652156 -81923.20638549
entropy T*S EENTRO = 0.14016433
eigenvalues EBANDS = -5183.57890049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15769893 eV
energy without entropy = -846.29786326 energy(sigma->0) = -846.20442038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5554444E-05 (-0.9728924E-07)
number of electron 560.0000302 magnetization
augmentation part 41.6655416 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.92497969
-Hartree energ DENC = -78090.60273285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63578091
PAW double counting = 82319.63034328 -81923.02021432
entropy T*S EENTRO = 0.14015131
eigenvalues EBANDS = -5183.58318349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15770449 eV
energy without entropy = -846.29785580 energy(sigma->0) = -846.20442159
--------------------------------------------------------------------------------------------------------
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 -90.0765 2 -90.0882 3 -90.1247 4 -89.8902 5 -89.9518
6 -90.0777 7 -90.2582 8 -90.0100 9 -90.0374 10 -89.7353
11 -89.8900 12 -90.1950 13 -90.0750 14 -90.0298 15 -90.2027
16 -90.0474 17 -91.0110 18 -89.8937 19 -90.1614 20 -90.0448
21 -90.2287 22 -89.9907 23 -89.9684 24 -90.4518 25 -89.8949
26 -90.3321 27 -90.0551 28 -91.0732 29 -90.6623 30 -90.4233
31 -90.4079 32 -75.4433 33 -76.0783 34 -75.9610 35 -76.0283
36 -76.4405 37 -75.9256 38 -75.9532 39 -75.5519 40 -75.9562
41 -76.0855 42 -75.9781 43 -75.6673 44 -75.9517 45 -76.1946
46 -75.9255 47 -76.5181 48 -75.4246 49 -75.9039 50 -75.9128
51 -75.8272 52 -76.4283 53 -76.0136 54 -75.9724 55 -76.1025
56 -75.9630 57 -76.1115 58 -75.9736 59 -76.1395 60 -75.9075
61 -75.8772 62 -76.3743 63 -75.4321 64 -76.2558 65 -75.9209
66 -76.6798 67 -76.4723 68 -76.1814 69 -75.9188 70 -76.3937
71 -75.9752 72 -76.1906 73 -75.9690 74 -76.2938 75 -75.9934
76 -76.5342 77 -76.0436 78 -76.1385 79 -75.4290 80 -75.8584
81 -75.8992 82 -76.3673 83 -76.4781 84 -75.9728 85 -75.9493
86 -76.7349 87 -75.9837 88 -76.2921 89 -75.9805 90 -76.2060
91 -75.9224 92 -76.0177 93 -75.9379 94 -76.1862 95 -76.3002
96 -76.2394 97 -76.1399 98 -76.2255 99 -75.7112 100 -75.7787
101 -76.0728 102 -38.9246 103 -40.6732 104 -38.9376 105 -40.6541
106 -38.9067 107 -40.6982 108 -38.9245 109 -40.7063 110 -40.2337
111 -40.1710 112 -40.4966 113 -40.0673 114 -39.8655 115 -40.1291
116 -39.7041 117 -39.7741
E-fermi : -2.2730 XC(G=0): -6.1323 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1935 2.00000
2 -21.6606 2.00000
3 -21.6319 2.00000
4 -21.5183 2.00000
5 -21.4888 2.00000
6 -21.3704 2.00000
7 -21.3495 2.00000
8 -21.3164 2.00000
9 -21.2867 2.00000
10 -21.2621 2.00000
11 -21.2457 2.00000
12 -21.2249 2.00000
13 -21.1854 2.00000
14 -21.0797 2.00000
15 -21.0665 2.00000
16 -20.9466 2.00000
17 -20.8953 2.00000
18 -20.8793 2.00000
19 -20.8202 2.00000
20 -20.7915 2.00000
21 -20.7436 2.00000
22 -20.7362 2.00000
23 -20.7196 2.00000
24 -20.6809 2.00000
25 -20.5811 2.00000
26 -20.4975 2.00000
27 -20.4441 2.00000
28 -20.4013 2.00000
29 -20.3400 2.00000
30 -20.3050 2.00000
31 -20.2781 2.00000
32 -20.2484 2.00000
33 -20.2348 2.00000
34 -20.1734 2.00000
35 -20.1494 2.00000
36 -20.0893 2.00000
37 -20.0855 2.00000
38 -20.0676 2.00000
39 -20.0357 2.00000
40 -20.0243 2.00000
41 -20.0043 2.00000
42 -19.9297 2.00000
43 -19.9087 2.00000
44 -19.8814 2.00000
45 -19.8579 2.00000
46 -19.8112 2.00000
47 -19.8002 2.00000
48 -19.7786 2.00000
49 -19.7327 2.00000
50 -19.7121 2.00000
51 -19.6994 2.00000
52 -19.6904 2.00000
53 -19.6780 2.00000
54 -19.6569 2.00000
55 -19.6413 2.00000
56 -19.6372 2.00000
57 -19.6310 2.00000
58 -19.6223 2.00000
59 -19.6087 2.00000
60 -19.6067 2.00000
61 -19.6017 2.00000
62 -19.5889 2.00000
63 -19.5849 2.00000
64 -19.5695 2.00000
65 -19.5537 2.00000
66 -19.5364 2.00000
67 -19.5213 2.00000
68 -19.5150 2.00000
69 -19.4986 2.00000
70 -19.3256 2.00000
71 -11.5071 2.00000
72 -11.0860 2.00000
73 -11.0149 2.00000
74 -10.7886 2.00000
75 -10.7367 2.00000
76 -10.7055 2.00000
77 -10.6808 2.00000
78 -10.6467 2.00000
79 -10.5967 2.00000
80 -10.5352 2.00000
81 -10.3266 2.00000
82 -9.9368 2.00000
83 -9.9217 2.00000
84 -9.9130 2.00000
85 -9.7733 2.00000
86 -9.7550 2.00000
87 -9.7351 2.00000
88 -9.7201 2.00000
89 -9.6595 2.00000
90 -9.5976 2.00000
91 -9.5290 2.00000
92 -9.2948 2.00000
93 -9.0544 2.00000
94 -8.8780 2.00000
95 -8.8643 2.00000
96 -8.7671 2.00000
97 -8.7302 2.00000
98 -8.7146 2.00000
99 -8.6807 2.00000
100 -8.6200 2.00000
101 -8.5381 2.00000
102 -8.4871 2.00000
103 -8.4367 2.00000
104 -8.3330 2.00000
105 -8.2954 2.00000
106 -8.2374 2.00000
107 -8.1569 2.00000
108 -8.1080 2.00000
109 -8.0039 2.00000
110 -7.9913 2.00000
111 -7.9853 2.00000
112 -7.9573 2.00000
113 -7.8829 2.00000
114 -7.8755 2.00000
115 -7.8482 2.00000
116 -7.7967 2.00000
117 -7.7881 2.00000
118 -7.7721 2.00000
119 -7.7354 2.00000
120 -7.6938 2.00000
121 -7.6765 2.00000
122 -7.6324 2.00000
123 -7.6144 2.00000
124 -7.5805 2.00000
125 -7.5767 2.00000
126 -7.5178 2.00000
127 -7.4976 2.00000
128 -7.4756 2.00000
129 -7.4597 2.00000
130 -7.4383 2.00000
131 -7.3710 2.00000
132 -7.3529 2.00000
133 -7.3065 2.00000
134 -7.3005 2.00000
135 -7.2862 2.00000
136 -7.2078 2.00000
137 -7.1601 2.00000
138 -7.1469 2.00000
139 -7.0193 2.00000
140 -6.9279 2.00000
141 -6.7282 2.00000
142 -6.3335 2.00000
143 -6.0522 2.00000
144 -5.8401 2.00000
145 -5.7093 2.00000
146 -5.6966 2.00000
147 -5.6316 2.00000
148 -5.5631 2.00000
149 -5.4998 2.00000
150 -5.4568 2.00000
151 -5.4093 2.00000
152 -5.3860 2.00000
153 -5.3568 2.00000
154 -5.3233 2.00000
155 -5.3035 2.00000
156 -5.2761 2.00000
157 -5.2575 2.00000
158 -5.2376 2.00000
159 -5.2188 2.00000
160 -5.2092 2.00000
161 -5.1960 2.00000
162 -5.1676 2.00000
163 -5.1202 2.00000
164 -5.0979 2.00000
165 -5.0812 2.00000
166 -5.0753 2.00000
167 -5.0661 2.00000
168 -4.9851 2.00000
169 -4.9666 2.00000
170 -4.9305 2.00000
171 -4.8975 2.00000
172 -4.8819 2.00000
173 -4.8596 2.00000
174 -4.8161 2.00000
175 -4.8012 2.00000
176 -4.7930 2.00000
177 -4.7628 2.00000
178 -4.7285 2.00000
179 -4.6852 2.00000
180 -4.6782 2.00000
181 -4.6503 2.00000
182 -4.6232 2.00000
183 -4.6184 2.00000
184 -4.6019 2.00000
185 -4.5576 2.00000
186 -4.5469 2.00000
187 -4.5332 2.00000
188 -4.5123 2.00000
189 -4.5119 2.00000
190 -4.4916 2.00000
191 -4.4840 2.00000
192 -4.4202 2.00000
193 -4.4050 2.00000
194 -4.3857 2.00000
195 -4.3773 2.00000
196 -4.3727 2.00000
197 -4.3360 2.00000
198 -4.3174 2.00000
199 -4.2982 2.00000
200 -4.2573 2.00000
201 -4.2238 2.00000
202 -4.1951 2.00000
203 -4.1643 2.00000
204 -4.1376 2.00000
205 -4.1186 2.00000
206 -4.1131 2.00000
207 -4.0874 2.00000
208 -4.0577 2.00000
209 -4.0552 2.00000
210 -4.0370 2.00000
211 -4.0146 2.00000
212 -3.9954 2.00000
213 -3.9693 2.00000
214 -3.9271 2.00000
215 -3.8715 2.00000
216 -3.8446 2.00000
217 -3.8389 2.00000
218 -3.7826 2.00000
219 -3.7745 2.00000
220 -3.7564 2.00000
221 -3.7466 2.00000
222 -3.7406 2.00000
223 -3.7242 2.00000
224 -3.6739 2.00000
225 -3.6441 2.00000
226 -3.6193 2.00000
227 -3.6005 2.00000
228 -3.5850 2.00000
229 -3.5833 2.00000
230 -3.5547 2.00000
231 -3.5345 2.00000
232 -3.5325 2.00000
233 -3.5228 2.00000
234 -3.5146 2.00000
235 -3.4582 2.00000
236 -3.4209 2.00000
237 -3.3899 2.00000
238 -3.3793 2.00000
239 -3.3668 2.00000
240 -3.3396 2.00000
241 -3.3342 2.00000
242 -3.3036 2.00000
243 -3.2704 2.00000
244 -3.2571 2.00000
245 -3.2201 2.00000
246 -3.1848 2.00000
247 -3.1579 2.00000
248 -3.1487 2.00000
249 -3.1358 2.00000
250 -3.1291 2.00000
251 -3.1154 2.00000
252 -3.0934 2.00000
253 -3.0580 2.00000
254 -3.0525 2.00000
255 -3.0300 2.00000
256 -2.9865 2.00001
257 -2.9669 2.00001
258 -2.9335 2.00003
259 -2.9309 2.00003
260 -2.9221 2.00004
261 -2.9141 2.00006
262 -2.8919 2.00011
263 -2.8548 2.00031
264 -2.8421 2.00043
265 -2.8221 2.00072
266 -2.8040 2.00113
267 -2.7428 2.00443
268 -2.7200 2.00696
269 -2.7037 2.00944
270 -2.6427 2.02526
271 -2.6331 2.02883
272 -2.5840 2.05029
273 -2.5234 2.07069
274 -2.5155 2.07087
275 -2.4793 2.05620
276 -2.4636 2.03907
277 -2.4305 1.97362
278 -2.4232 1.95277
279 -2.3734 1.74245
280 -2.3641 1.68944
281 2.6481 -0.00000
282 3.1302 0.00000
283 3.6182 0.00000
284 3.9699 0.00000
285 4.3855 0.00000
286 4.4079 0.00000
287 4.5062 0.00000
288 4.5661 0.00000
289 4.6147 0.00000
290 4.8164 0.00000
291 4.9451 0.00000
292 4.9623 0.00000
293 5.1187 0.00000
294 5.2696 0.00000
295 5.3089 0.00000
296 5.3635 0.00000
297 5.4077 0.00000
298 5.4448 0.00000
299 5.5228 0.00000
300 5.5442 0.00000
301 5.5737 0.00000
302 5.6442 0.00000
303 5.7805 0.00000
304 5.8150 0.00000
305 5.8451 0.00000
306 5.9285 0.00000
307 6.0152 0.00000
308 6.0897 0.00000
309 6.1379 0.00000
310 6.2120 0.00000
311 6.2295 0.00000
312 6.2982 0.00000
313 6.3489 0.00000
314 6.3634 0.00000
315 6.4147 0.00000
316 6.4533 0.00000
317 6.4849 0.00000
318 6.4940 0.00000
319 6.5651 0.00000
320 6.5668 0.00000
321 6.6082 0.00000
322 6.6207 0.00000
323 6.6449 0.00000
324 6.6892 0.00000
325 6.7153 0.00000
326 6.7509 0.00000
327 6.8037 0.00000
328 6.8183 0.00000
329 6.8737 0.00000
330 6.8847 0.00000
331 6.9095 0.00000
332 6.9446 0.00000
333 6.9659 0.00000
334 7.0167 0.00000
335 7.0447 0.00000
336 7.0717 0.00000
337 7.1123 0.00000
338 7.1261 0.00000
339 7.1641 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1746 2.00000
2 -21.7222 2.00000
3 -21.5673 2.00000
4 -21.5077 2.00000
5 -21.4615 2.00000
6 -21.4318 2.00000
7 -21.3862 2.00000
8 -21.3214 2.00000
9 -21.2566 2.00000
10 -21.2276 2.00000
11 -21.2026 2.00000
12 -21.1842 2.00000
13 -21.1386 2.00000
14 -21.1290 2.00000
15 -21.1039 2.00000
16 -21.0937 2.00000
17 -21.0166 2.00000
18 -21.0020 2.00000
19 -20.7833 2.00000
20 -20.7421 2.00000
21 -20.7092 2.00000
22 -20.7068 2.00000
23 -20.6522 2.00000
24 -20.5957 2.00000
25 -20.4843 2.00000
26 -20.4582 2.00000
27 -20.4545 2.00000
28 -20.4179 2.00000
29 -20.3982 2.00000
30 -20.3562 2.00000
31 -20.2720 2.00000
32 -20.2169 2.00000
33 -20.1808 2.00000
34 -20.1444 2.00000
35 -20.1326 2.00000
36 -20.1216 2.00000
37 -20.1121 2.00000
38 -20.0454 2.00000
39 -20.0335 2.00000
40 -20.0200 2.00000
41 -19.9590 2.00000
42 -19.9284 2.00000
43 -19.8863 2.00000
44 -19.8702 2.00000
45 -19.8490 2.00000
46 -19.8224 2.00000
47 -19.8114 2.00000
48 -19.7677 2.00000
49 -19.7579 2.00000
50 -19.7377 2.00000
51 -19.7102 2.00000
52 -19.6922 2.00000
53 -19.6805 2.00000
54 -19.6747 2.00000
55 -19.6556 2.00000
56 -19.6385 2.00000
57 -19.6313 2.00000
58 -19.6240 2.00000
59 -19.6188 2.00000
60 -19.6136 2.00000
61 -19.6077 2.00000
62 -19.5997 2.00000
63 -19.5954 2.00000
64 -19.5808 2.00000
65 -19.5688 2.00000
66 -19.5395 2.00000
67 -19.5184 2.00000
68 -19.5154 2.00000
69 -19.5013 2.00000
70 -19.3231 2.00000
71 -11.2782 2.00000
72 -11.1878 2.00000
73 -11.0024 2.00000
74 -10.9191 2.00000
75 -10.8373 2.00000
76 -10.7117 2.00000
77 -10.4920 2.00000
78 -10.4756 2.00000
79 -10.4388 2.00000
80 -10.4020 2.00000
81 -10.3536 2.00000
82 -10.3420 2.00000
83 -10.3072 2.00000
84 -10.1736 2.00000
85 -9.8684 2.00000
86 -9.8126 2.00000
87 -9.7803 2.00000
88 -9.6824 2.00000
89 -9.3943 2.00000
90 -9.1309 2.00000
91 -9.1007 2.00000
92 -9.0784 2.00000
93 -9.0561 2.00000
94 -9.0378 2.00000
95 -8.9731 2.00000
96 -8.8964 2.00000
97 -8.8678 2.00000
98 -8.7887 2.00000
99 -8.7349 2.00000
100 -8.7049 2.00000
101 -8.6690 2.00000
102 -8.5137 2.00000
103 -8.3789 2.00000
104 -8.3382 2.00000
105 -8.2704 2.00000
106 -8.2273 2.00000
107 -8.1410 2.00000
108 -8.0542 2.00000
109 -8.0243 2.00000
110 -7.9841 2.00000
111 -7.9822 2.00000
112 -7.9724 2.00000
113 -7.9074 2.00000
114 -7.8350 2.00000
115 -7.8142 2.00000
116 -7.7938 2.00000
117 -7.7852 2.00000
118 -7.7448 2.00000
119 -7.7265 2.00000
120 -7.6974 2.00000
121 -7.6615 2.00000
122 -7.6210 2.00000
123 -7.5798 2.00000
124 -7.5684 2.00000
125 -7.5358 2.00000
126 -7.5293 2.00000
127 -7.5074 2.00000
128 -7.4773 2.00000
129 -7.4731 2.00000
130 -7.4328 2.00000
131 -7.3791 2.00000
132 -7.3667 2.00000
133 -7.3246 2.00000
134 -7.3081 2.00000
135 -7.2868 2.00000
136 -7.2523 2.00000
137 -7.2137 2.00000
138 -7.1895 2.00000
139 -7.0076 2.00000
140 -6.8891 2.00000
141 -6.7135 2.00000
142 -6.3839 2.00000
143 -5.9942 2.00000
144 -5.8424 2.00000
145 -5.7321 2.00000
146 -5.6826 2.00000
147 -5.6640 2.00000
148 -5.5758 2.00000
149 -5.5383 2.00000
150 -5.4526 2.00000
151 -5.4268 2.00000
152 -5.3877 2.00000
153 -5.3648 2.00000
154 -5.3349 2.00000
155 -5.2948 2.00000
156 -5.2652 2.00000
157 -5.2286 2.00000
158 -5.1926 2.00000
159 -5.1776 2.00000
160 -5.1520 2.00000
161 -5.1433 2.00000
162 -5.1131 2.00000
163 -5.1064 2.00000
164 -5.0870 2.00000
165 -5.0442 2.00000
166 -5.0391 2.00000
167 -5.0186 2.00000
168 -4.9935 2.00000
169 -4.9829 2.00000
170 -4.9420 2.00000
171 -4.9313 2.00000
172 -4.9112 2.00000
173 -4.8981 2.00000
174 -4.8705 2.00000
175 -4.8550 2.00000
176 -4.8420 2.00000
177 -4.8091 2.00000
178 -4.7652 2.00000
179 -4.7400 2.00000
180 -4.7083 2.00000
181 -4.6701 2.00000
182 -4.6404 2.00000
183 -4.5973 2.00000
184 -4.5923 2.00000
185 -4.5608 2.00000
186 -4.5289 2.00000
187 -4.5257 2.00000
188 -4.5158 2.00000
189 -4.4943 2.00000
190 -4.4531 2.00000
191 -4.4417 2.00000
192 -4.4188 2.00000
193 -4.4137 2.00000
194 -4.4011 2.00000
195 -4.3669 2.00000
196 -4.3398 2.00000
197 -4.3040 2.00000
198 -4.2627 2.00000
199 -4.2506 2.00000
200 -4.2395 2.00000
201 -4.2274 2.00000
202 -4.1821 2.00000
203 -4.1512 2.00000
204 -4.1013 2.00000
205 -4.0988 2.00000
206 -4.0875 2.00000
207 -4.0690 2.00000
208 -4.0263 2.00000
209 -4.0201 2.00000
210 -4.0194 2.00000
211 -3.9822 2.00000
212 -3.9621 2.00000
213 -3.9382 2.00000
214 -3.9317 2.00000
215 -3.9208 2.00000
216 -3.8891 2.00000
217 -3.8754 2.00000
218 -3.8169 2.00000
219 -3.7943 2.00000
220 -3.7695 2.00000
221 -3.7618 2.00000
222 -3.7465 2.00000
223 -3.7425 2.00000
224 -3.7069 2.00000
225 -3.6916 2.00000
226 -3.6816 2.00000
227 -3.6353 2.00000
228 -3.6083 2.00000
229 -3.5997 2.00000
230 -3.5905 2.00000
231 -3.5790 2.00000
232 -3.5371 2.00000
233 -3.5242 2.00000
234 -3.4941 2.00000
235 -3.4652 2.00000
236 -3.4609 2.00000
237 -3.4216 2.00000
238 -3.3919 2.00000
239 -3.3709 2.00000
240 -3.3657 2.00000
241 -3.3433 2.00000
242 -3.2526 2.00000
243 -3.2394 2.00000
244 -3.2158 2.00000
245 -3.2061 2.00000
246 -3.1931 2.00000
247 -3.1726 2.00000
248 -3.1492 2.00000
249 -3.1289 2.00000
250 -3.1190 2.00000
251 -3.0822 2.00000
252 -3.0443 2.00000
253 -3.0420 2.00000
254 -3.0196 2.00000
255 -2.9915 2.00000
256 -2.9837 2.00001
257 -2.9805 2.00001
258 -2.9415 2.00002
259 -2.9270 2.00004
260 -2.9054 2.00007
261 -2.8958 2.00010
262 -2.8859 2.00013
263 -2.8441 2.00041
264 -2.8173 2.00081
265 -2.8030 2.00115
266 -2.7848 2.00177
267 -2.7732 2.00230
268 -2.7167 2.00742
269 -2.6875 2.01256
270 -2.6832 2.01350
271 -2.6214 2.03353
272 -2.5765 2.05373
273 -2.5638 2.05930
274 -2.5322 2.06949
275 -2.5026 2.06890
276 -2.4631 2.03845
277 -2.4591 2.03267
278 -2.4201 1.94335
279 -2.4149 1.92648
280 -2.3759 1.75578
281 2.9256 -0.00000
282 3.5061 0.00000
283 3.6310 0.00000
284 3.7003 0.00000
285 4.0424 0.00000
286 4.2197 0.00000
287 4.4264 0.00000
288 4.6728 0.00000
289 4.7236 0.00000
290 4.7305 0.00000
291 4.7859 0.00000
292 4.8674 0.00000
293 5.0522 0.00000
294 5.0911 0.00000
295 5.1802 0.00000
296 5.2500 0.00000
297 5.4176 0.00000
298 5.5785 0.00000
299 5.6431 0.00000
300 5.6527 0.00000
301 5.7369 0.00000
302 5.7790 0.00000
303 5.8343 0.00000
304 5.8557 0.00000
305 5.9234 0.00000
306 5.9465 0.00000
307 6.0186 0.00000
308 6.0798 0.00000
309 6.1496 0.00000
310 6.2112 0.00000
311 6.2281 0.00000
312 6.2418 0.00000
313 6.2719 0.00000
314 6.3490 0.00000
315 6.3694 0.00000
316 6.4713 0.00000
317 6.5151 0.00000
318 6.5232 0.00000
319 6.5791 0.00000
320 6.6139 0.00000
321 6.6407 0.00000
322 6.6718 0.00000
323 6.7119 0.00000
324 6.7386 0.00000
325 6.7646 0.00000
326 6.8150 0.00000
327 6.8435 0.00000
328 6.8719 0.00000
329 6.8917 0.00000
330 6.9072 0.00000
331 6.9304 0.00000
332 6.9621 0.00000
333 6.9715 0.00000
334 6.9989 0.00000
335 7.0178 0.00000
336 7.0512 0.00000
337 7.0837 0.00000
338 7.1256 0.00000
339 7.1455 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1813 2.00000
2 -21.6653 2.00000
3 -21.5715 2.00000
4 -21.5209 2.00000
5 -21.5098 2.00000
6 -21.4339 2.00000
7 -21.4048 2.00000
8 -21.2997 2.00000
9 -21.2287 2.00000
10 -21.2022 2.00000
11 -21.1951 2.00000
12 -21.1848 2.00000
13 -21.1575 2.00000
14 -21.1462 2.00000
15 -21.0978 2.00000
16 -21.0958 2.00000
17 -21.0787 2.00000
18 -20.8895 2.00000
19 -20.8332 2.00000
20 -20.8162 2.00000
21 -20.7342 2.00000
22 -20.7136 2.00000
23 -20.6188 2.00000
24 -20.5307 2.00000
25 -20.4951 2.00000
26 -20.4605 2.00000
27 -20.4450 2.00000
28 -20.3960 2.00000
29 -20.3941 2.00000
30 -20.3716 2.00000
31 -20.2841 2.00000
32 -20.2187 2.00000
33 -20.1786 2.00000
34 -20.1684 2.00000
35 -20.1653 2.00000
36 -20.1606 2.00000
37 -20.0901 2.00000
38 -20.0590 2.00000
39 -20.0045 2.00000
40 -19.9823 2.00000
41 -19.9488 2.00000
42 -19.9222 2.00000
43 -19.8900 2.00000
44 -19.8713 2.00000
45 -19.8367 2.00000
46 -19.8246 2.00000
47 -19.7885 2.00000
48 -19.7698 2.00000
49 -19.7381 2.00000
50 -19.7136 2.00000
51 -19.6983 2.00000
52 -19.6887 2.00000
53 -19.6805 2.00000
54 -19.6730 2.00000
55 -19.6536 2.00000
56 -19.6379 2.00000
57 -19.6334 2.00000
58 -19.6292 2.00000
59 -19.6240 2.00000
60 -19.6167 2.00000
61 -19.5922 2.00000
62 -19.5827 2.00000
63 -19.5778 2.00000
64 -19.5746 2.00000
65 -19.5738 2.00000
66 -19.5640 2.00000
67 -19.5610 2.00000
68 -19.5473 2.00000
69 -19.5293 2.00000
70 -19.3207 2.00000
71 -11.3142 2.00000
72 -11.2356 2.00000
73 -11.0323 2.00000
74 -10.8888 2.00000
75 -10.7376 2.00000
76 -10.6821 2.00000
77 -10.5485 2.00000
78 -10.4368 2.00000
79 -10.4071 2.00000
80 -10.3562 2.00000
81 -10.3389 2.00000
82 -10.3327 2.00000
83 -10.3063 2.00000
84 -10.2719 2.00000
85 -9.8834 2.00000
86 -9.8659 2.00000
87 -9.7518 2.00000
88 -9.7042 2.00000
89 -9.2950 2.00000
90 -9.1492 2.00000
91 -9.1230 2.00000
92 -9.0689 2.00000
93 -9.0594 2.00000
94 -9.0127 2.00000
95 -8.9527 2.00000
96 -8.9414 2.00000
97 -8.9222 2.00000
98 -8.7338 2.00000
99 -8.7047 2.00000
100 -8.5412 2.00000
101 -8.4825 2.00000
102 -8.4278 2.00000
103 -8.3888 2.00000
104 -8.3774 2.00000
105 -8.3603 2.00000
106 -8.2703 2.00000
107 -8.2535 2.00000
108 -8.2247 2.00000
109 -8.1916 2.00000
110 -8.0930 2.00000
111 -7.9723 2.00000
112 -7.9456 2.00000
113 -7.9088 2.00000
114 -7.8502 2.00000
115 -7.8339 2.00000
116 -7.7817 2.00000
117 -7.7585 2.00000
118 -7.7528 2.00000
119 -7.6944 2.00000
120 -7.6451 2.00000
121 -7.6223 2.00000
122 -7.6031 2.00000
123 -7.5918 2.00000
124 -7.5749 2.00000
125 -7.5488 2.00000
126 -7.5271 2.00000
127 -7.5111 2.00000
128 -7.4887 2.00000
129 -7.4809 2.00000
130 -7.4344 2.00000
131 -7.4049 2.00000
132 -7.3777 2.00000
133 -7.3657 2.00000
134 -7.3046 2.00000
135 -7.2576 2.00000
136 -7.2472 2.00000
137 -7.2201 2.00000
138 -7.1488 2.00000
139 -6.9905 2.00000
140 -6.9300 2.00000
141 -6.7309 2.00000
142 -6.3268 2.00000
143 -6.0062 2.00000
144 -5.8493 2.00000
145 -5.6997 2.00000
146 -5.6379 2.00000
147 -5.5008 2.00000
148 -5.4650 2.00000
149 -5.4645 2.00000
150 -5.4318 2.00000
151 -5.3939 2.00000
152 -5.3854 2.00000
153 -5.3685 2.00000
154 -5.3529 2.00000
155 -5.3327 2.00000
156 -5.3086 2.00000
157 -5.2946 2.00000
158 -5.2609 2.00000
159 -5.2503 2.00000
160 -5.2090 2.00000
161 -5.1890 2.00000
162 -5.1424 2.00000
163 -5.1205 2.00000
164 -5.0623 2.00000
165 -5.0354 2.00000
166 -5.0187 2.00000
167 -4.9951 2.00000
168 -4.9729 2.00000
169 -4.9382 2.00000
170 -4.9249 2.00000
171 -4.9115 2.00000
172 -4.8909 2.00000
173 -4.8729 2.00000
174 -4.8598 2.00000
175 -4.8485 2.00000
176 -4.7775 2.00000
177 -4.7504 2.00000
178 -4.7328 2.00000
179 -4.7158 2.00000
180 -4.6856 2.00000
181 -4.6688 2.00000
182 -4.6532 2.00000
183 -4.6352 2.00000
184 -4.6210 2.00000
185 -4.6122 2.00000
186 -4.5859 2.00000
187 -4.5742 2.00000
188 -4.5447 2.00000
189 -4.5279 2.00000
190 -4.4963 2.00000
191 -4.4721 2.00000
192 -4.4562 2.00000
193 -4.4212 2.00000
194 -4.3961 2.00000
195 -4.3827 2.00000
196 -4.3472 2.00000
197 -4.3155 2.00000
198 -4.2966 2.00000
199 -4.2825 2.00000
200 -4.2440 2.00000
201 -4.1992 2.00000
202 -4.1744 2.00000
203 -4.1226 2.00000
204 -4.1107 2.00000
205 -4.0931 2.00000
206 -4.0823 2.00000
207 -4.0475 2.00000
208 -4.0315 2.00000
209 -4.0228 2.00000
210 -3.9902 2.00000
211 -3.9744 2.00000
212 -3.9578 2.00000
213 -3.9229 2.00000
214 -3.9041 2.00000
215 -3.8938 2.00000
216 -3.8752 2.00000
217 -3.8542 2.00000
218 -3.8326 2.00000
219 -3.8115 2.00000
220 -3.8011 2.00000
221 -3.7719 2.00000
222 -3.7508 2.00000
223 -3.7347 2.00000
224 -3.7204 2.00000
225 -3.6846 2.00000
226 -3.6526 2.00000
227 -3.6432 2.00000
228 -3.6371 2.00000
229 -3.6100 2.00000
230 -3.5549 2.00000
231 -3.5343 2.00000
232 -3.5172 2.00000
233 -3.5161 2.00000
234 -3.4823 2.00000
235 -3.4452 2.00000
236 -3.4218 2.00000
237 -3.4201 2.00000
238 -3.3795 2.00000
239 -3.3642 2.00000
240 -3.3234 2.00000
241 -3.3048 2.00000
242 -3.2433 2.00000
243 -3.2359 2.00000
244 -3.2210 2.00000
245 -3.1921 2.00000
246 -3.1789 2.00000
247 -3.1661 2.00000
248 -3.1606 2.00000
249 -3.1286 2.00000
250 -3.1185 2.00000
251 -3.1011 2.00000
252 -3.0887 2.00000
253 -3.0853 2.00000
254 -3.0765 2.00000
255 -3.0246 2.00000
256 -3.0181 2.00000
257 -2.9868 2.00001
258 -2.9583 2.00001
259 -2.9405 2.00002
260 -2.9293 2.00004
261 -2.8940 2.00010
262 -2.8745 2.00018
263 -2.8414 2.00044
264 -2.8315 2.00057
265 -2.8166 2.00083
266 -2.7872 2.00168
267 -2.7695 2.00250
268 -2.7116 2.00816
269 -2.7093 2.00851
270 -2.6709 2.01654
271 -2.6277 2.03092
272 -2.5760 2.05393
273 -2.5675 2.05769
274 -2.5338 2.06917
275 -2.4802 2.05698
276 -2.4737 2.05096
277 -2.4371 1.99012
278 -2.4131 1.92027
279 -2.3978 1.86099
280 -2.3894 1.82368
281 3.1386 0.00000
282 3.3063 0.00000
283 3.6055 0.00000
284 3.6211 0.00000
285 4.0513 0.00000
286 4.2331 0.00000
287 4.3562 0.00000
288 4.6011 0.00000
289 4.6836 0.00000
290 4.7280 0.00000
291 4.8389 0.00000
292 4.9128 0.00000
293 5.0537 0.00000
294 5.0989 0.00000
295 5.2679 0.00000
296 5.3111 0.00000
297 5.4333 0.00000
298 5.5543 0.00000
299 5.6301 0.00000
300 5.6814 0.00000
301 5.7357 0.00000
302 5.7456 0.00000
303 5.7940 0.00000
304 5.8506 0.00000
305 5.9090 0.00000
306 5.9481 0.00000
307 6.0033 0.00000
308 6.0886 0.00000
309 6.1374 0.00000
310 6.1796 0.00000
311 6.2039 0.00000
312 6.2734 0.00000
313 6.3174 0.00000
314 6.4211 0.00000
315 6.4421 0.00000
316 6.4760 0.00000
317 6.5046 0.00000
318 6.5377 0.00000
319 6.5574 0.00000
320 6.5660 0.00000
321 6.5784 0.00000
322 6.6754 0.00000
323 6.6936 0.00000
324 6.7139 0.00000
325 6.7356 0.00000
326 6.7934 0.00000
327 6.8419 0.00000
328 6.8652 0.00000
329 6.8764 0.00000
330 6.9159 0.00000
331 6.9317 0.00000
332 6.9807 0.00000
333 7.0169 0.00000
334 7.0211 0.00000
335 7.0545 0.00000
336 7.0909 0.00000
337 7.1318 0.00000
338 7.1560 0.00000
339 7.1777 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1637 2.00000
2 -21.6918 2.00000
3 -21.5479 2.00000
4 -21.5020 2.00000
5 -21.4433 2.00000
6 -21.4131 2.00000
7 -21.3820 2.00000
8 -21.3588 2.00000
9 -21.3428 2.00000
10 -21.3207 2.00000
11 -21.2598 2.00000
12 -21.2265 2.00000
13 -21.1390 2.00000
14 -21.0985 2.00000
15 -21.0558 2.00000
16 -21.0276 2.00000
17 -20.9870 2.00000
18 -20.9024 2.00000
19 -20.8910 2.00000
20 -20.7900 2.00000
21 -20.7475 2.00000
22 -20.7365 2.00000
23 -20.6319 2.00000
24 -20.5509 2.00000
25 -20.5247 2.00000
26 -20.5064 2.00000
27 -20.4342 2.00000
28 -20.3872 2.00000
29 -20.3274 2.00000
30 -20.2884 2.00000
31 -20.2475 2.00000
32 -20.2249 2.00000
33 -20.1946 2.00000
34 -20.1596 2.00000
35 -20.1096 2.00000
36 -20.0668 2.00000
37 -20.0493 2.00000
38 -20.0012 2.00000
39 -19.9874 2.00000
40 -19.9739 2.00000
41 -19.9657 2.00000
42 -19.9652 2.00000
43 -19.9337 2.00000
44 -19.9076 2.00000
45 -19.8558 2.00000
46 -19.8210 2.00000
47 -19.8140 2.00000
48 -19.7698 2.00000
49 -19.7538 2.00000
50 -19.7470 2.00000
51 -19.7023 2.00000
52 -19.6878 2.00000
53 -19.6809 2.00000
54 -19.6738 2.00000
55 -19.6541 2.00000
56 -19.6464 2.00000
57 -19.6410 2.00000
58 -19.6255 2.00000
59 -19.6197 2.00000
60 -19.6174 2.00000
61 -19.6097 2.00000
62 -19.5984 2.00000
63 -19.5897 2.00000
64 -19.5811 2.00000
65 -19.5675 2.00000
66 -19.5658 2.00000
67 -19.5618 2.00000
68 -19.5543 2.00000
69 -19.5365 2.00000
70 -19.3173 2.00000
71 -11.1610 2.00000
72 -10.9956 2.00000
73 -10.9404 2.00000
74 -10.9022 2.00000
75 -10.8991 2.00000
76 -10.7295 2.00000
77 -10.6803 2.00000
78 -10.6380 2.00000
79 -10.6007 2.00000
80 -10.5466 2.00000
81 -10.3375 2.00000
82 -10.2507 2.00000
83 -10.1762 2.00000
84 -10.1480 2.00000
85 -9.8262 2.00000
86 -9.7991 2.00000
87 -9.7402 2.00000
88 -9.5699 2.00000
89 -9.3544 2.00000
90 -9.2885 2.00000
91 -9.2736 2.00000
92 -9.1254 2.00000
93 -9.0519 2.00000
94 -8.9324 2.00000
95 -8.9216 2.00000
96 -8.8791 2.00000
97 -8.7573 2.00000
98 -8.6734 2.00000
99 -8.6023 2.00000
100 -8.5926 2.00000
101 -8.5406 2.00000
102 -8.4823 2.00000
103 -8.4146 2.00000
104 -8.3908 2.00000
105 -8.3800 2.00000
106 -8.2989 2.00000
107 -8.2914 2.00000
108 -8.2647 2.00000
109 -8.2355 2.00000
110 -8.0934 2.00000
111 -8.0010 2.00000
112 -7.9196 2.00000
113 -7.8728 2.00000
114 -7.8664 2.00000
115 -7.7535 2.00000
116 -7.7295 2.00000
117 -7.7181 2.00000
118 -7.7156 2.00000
119 -7.6876 2.00000
120 -7.6557 2.00000
121 -7.6384 2.00000
122 -7.6201 2.00000
123 -7.6027 2.00000
124 -7.5898 2.00000
125 -7.5558 2.00000
126 -7.5266 2.00000
127 -7.5097 2.00000
128 -7.4876 2.00000
129 -7.4671 2.00000
130 -7.4382 2.00000
131 -7.4366 2.00000
132 -7.3772 2.00000
133 -7.3666 2.00000
134 -7.3106 2.00000
135 -7.2842 2.00000
136 -7.2690 2.00000
137 -7.2426 2.00000
138 -7.1819 2.00000
139 -6.9929 2.00000
140 -6.8692 2.00000
141 -6.7283 2.00000
142 -6.3839 2.00000
143 -5.9671 2.00000
144 -5.8434 2.00000
145 -5.7021 2.00000
146 -5.6168 2.00000
147 -5.5316 2.00000
148 -5.5195 2.00000
149 -5.5124 2.00000
150 -5.4425 2.00000
151 -5.4279 2.00000
152 -5.3589 2.00000
153 -5.3476 2.00000
154 -5.3220 2.00000
155 -5.2932 2.00000
156 -5.2635 2.00000
157 -5.2487 2.00000
158 -5.2268 2.00000
159 -5.2079 2.00000
160 -5.1686 2.00000
161 -5.1582 2.00000
162 -5.1420 2.00000
163 -5.1036 2.00000
164 -5.0924 2.00000
165 -5.0557 2.00000
166 -5.0363 2.00000
167 -5.0209 2.00000
168 -4.9799 2.00000
169 -4.9727 2.00000
170 -4.9550 2.00000
171 -4.9496 2.00000
172 -4.9053 2.00000
173 -4.8882 2.00000
174 -4.8385 2.00000
175 -4.8229 2.00000
176 -4.7899 2.00000
177 -4.7449 2.00000
178 -4.7345 2.00000
179 -4.7203 2.00000
180 -4.6996 2.00000
181 -4.6773 2.00000
182 -4.6751 2.00000
183 -4.6525 2.00000
184 -4.6261 2.00000
185 -4.6188 2.00000
186 -4.5891 2.00000
187 -4.5768 2.00000
188 -4.5572 2.00000
189 -4.5196 2.00000
190 -4.4984 2.00000
191 -4.4886 2.00000
192 -4.4396 2.00000
193 -4.4203 2.00000
194 -4.3846 2.00000
195 -4.3585 2.00000
196 -4.3051 2.00000
197 -4.2931 2.00000
198 -4.2490 2.00000
199 -4.2337 2.00000
200 -4.1874 2.00000
201 -4.1690 2.00000
202 -4.1561 2.00000
203 -4.1132 2.00000
204 -4.1019 2.00000
205 -4.0855 2.00000
206 -4.0759 2.00000
207 -4.0642 2.00000
208 -4.0338 2.00000
209 -4.0189 2.00000
210 -3.9888 2.00000
211 -3.9780 2.00000
212 -3.9655 2.00000
213 -3.9361 2.00000
214 -3.9137 2.00000
215 -3.8811 2.00000
216 -3.8541 2.00000
217 -3.8436 2.00000
218 -3.8298 2.00000
219 -3.7902 2.00000
220 -3.7781 2.00000
221 -3.7673 2.00000
222 -3.7330 2.00000
223 -3.7305 2.00000
224 -3.7187 2.00000
225 -3.7088 2.00000
226 -3.6977 2.00000
227 -3.6667 2.00000
228 -3.6613 2.00000
229 -3.6365 2.00000
230 -3.6185 2.00000
231 -3.6029 2.00000
232 -3.5781 2.00000
233 -3.5289 2.00000
234 -3.4977 2.00000
235 -3.4881 2.00000
236 -3.4597 2.00000
237 -3.4208 2.00000
238 -3.3946 2.00000
239 -3.3722 2.00000
240 -3.3274 2.00000
241 -3.3226 2.00000
242 -3.2782 2.00000
243 -3.2531 2.00000
244 -3.2430 2.00000
245 -3.2306 2.00000
246 -3.1726 2.00000
247 -3.1508 2.00000
248 -3.1248 2.00000
249 -3.1156 2.00000
250 -3.1126 2.00000
251 -3.0671 2.00000
252 -3.0401 2.00000
253 -3.0195 2.00000
254 -2.9978 2.00000
255 -2.9865 2.00001
256 -2.9666 2.00001
257 -2.9528 2.00002
258 -2.9437 2.00002
259 -2.9178 2.00005
260 -2.9102 2.00006
261 -2.8863 2.00013
262 -2.8648 2.00023
263 -2.8613 2.00026
264 -2.8482 2.00037
265 -2.8297 2.00060
266 -2.7970 2.00133
267 -2.7617 2.00297
268 -2.7306 2.00566
269 -2.6932 2.01139
270 -2.6789 2.01452
271 -2.6694 2.01694
272 -2.5813 2.05153
273 -2.5427 2.06696
274 -2.5128 2.07071
275 -2.5037 2.06920
276 -2.5001 2.06817
277 -2.4643 2.04000
278 -2.4551 2.02641
279 -2.4208 1.94563
280 -2.4095 1.90729
281 3.3391 0.00000
282 3.5688 0.00000
283 3.8572 0.00000
284 4.0012 0.00000
285 4.0330 0.00000
286 4.0514 0.00000
287 4.0689 0.00000
288 4.2433 0.00000
289 4.5069 0.00000
290 4.6103 0.00000
291 4.7215 0.00000
292 4.7732 0.00000
293 4.9228 0.00000
294 5.0452 0.00000
295 5.1928 0.00000
296 5.2679 0.00000
297 5.3044 0.00000
298 5.3805 0.00000
299 5.4043 0.00000
300 5.5233 0.00000
301 5.6268 0.00000
302 5.7052 0.00000
303 5.8586 0.00000
304 5.9851 0.00000
305 6.0530 0.00000
306 6.0930 0.00000
307 6.1398 0.00000
308 6.2057 0.00000
309 6.2538 0.00000
310 6.3014 0.00000
311 6.3630 0.00000
312 6.4137 0.00000
313 6.4415 0.00000
314 6.4559 0.00000
315 6.4828 0.00000
316 6.5397 0.00000
317 6.5792 0.00000
318 6.6339 0.00000
319 6.6436 0.00000
320 6.6729 0.00000
321 6.6957 0.00000
322 6.7545 0.00000
323 6.7823 0.00000
324 6.7920 0.00000
325 6.8654 0.00000
326 6.8726 0.00000
327 6.8910 0.00000
328 6.9257 0.00000
329 6.9403 0.00000
330 6.9533 0.00000
331 6.9780 0.00000
332 7.0086 0.00000
333 7.0238 0.00000
334 7.0379 0.00000
335 7.0514 0.00000
336 7.0704 0.00000
337 7.1230 0.00000
338 7.1327 0.00000
339 7.1434 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
19.182 26.768 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.768 37.358 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.980 -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 7.980 -0.000 0.000 14.893 -0.001 0.000
-0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.892 -0.001
-0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.892
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.204 0.023 0.075 -0.083 -0.010 -0.033
-7.076 3.880 -0.122 -0.016 -0.043 0.048 0.007 0.019
0.204 -0.122 5.979 0.059 -0.117 -1.969 -0.016 0.045
0.023 -0.016 0.059 6.439 0.020 -0.015 -2.146 -0.008
0.075 -0.043 -0.117 0.020 5.972 0.045 -0.008 -1.963
-0.083 0.048 -1.969 -0.015 0.045 0.668 0.005 -0.017
-0.010 0.007 -0.016 -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 57521.10822 57491.40721-68939.77904 -7.50024 309.33031 -136.56914
Hartree 67632.11797 67275.05922-56816.44898 22.89186 305.96479 -35.08647
E(xc) -2610.77139 -2609.02652 -2610.44263 0.76318 -0.15994 -0.34452
Local ************************117865.70063 8.70753 -620.36154 129.09008
n-local -803.32246 -795.29225 -778.21856 -9.30435 -0.69740 -3.53963
augment 337.04684 331.33130 328.77506 -0.29522 0.44831 3.04679
Kinetic 10557.50939 10465.80712 10422.78143 -6.25848 5.37473 45.79226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7562838 -26.4785089 -44.0349039 9.0042663 -0.1007491 2.3893595
in kB -12.0685733 -19.0709246 -31.7157712 6.4852475 -0.0725637 1.7209162
external PRESSURE = -20.9517564 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
-----------------------------------------------------------------------------------------------
0.445E+01 0.106E+02 0.732E+02 -.406E+01 -.985E+01 -.732E+02 -.435E+00 -.685E+00 -.137E-02 0.234E-03 -.212E-03 -.376E-03
0.230E+01 0.769E+01 0.231E+03 -.244E+01 -.746E+01 -.231E+03 0.681E-01 -.278E+00 -.371E+00 0.502E-03 -.185E-04 -.727E-04
0.411E+02 0.556E+02 -.456E+03 -.410E+02 -.568E+02 0.456E+03 -.284E+00 0.115E+01 -.311E-01 0.355E-03 -.391E-03 0.179E-02
0.218E+01 -.918E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.339E+00 -.270E+01 0.137E+01 0.546E-03 -.570E-03 0.341E-03
0.157E+02 -.975E+00 -.774E+02 -.132E+02 0.184E+01 0.776E+02 -.244E+01 -.486E+00 -.703E+00 -.676E-03 -.416E-03 -.438E-03
0.819E+01 0.275E+00 0.375E+03 -.798E+01 -.107E+00 -.375E+03 -.201E+00 -.156E+00 0.189E+00 0.329E-03 -.209E-03 0.396E-03
-.959E+01 0.257E+01 -.218E+03 0.360E+01 -.125E+00 0.219E+03 0.600E+01 -.213E+01 -.942E+00 0.135E-02 0.658E-03 0.749E-03
0.600E-02 0.497E+00 0.747E+02 -.895E-02 -.525E+00 -.747E+02 -.354E-01 -.939E-01 0.796E-01 0.388E-03 0.442E-03 -.503E-03
-.284E+00 0.576E+01 0.228E+03 0.252E+00 -.539E+01 -.227E+03 0.442E-01 -.356E+00 -.289E+00 0.518E-03 0.167E-04 -.430E-04
0.307E+02 -.577E+02 -.443E+03 -.316E+02 0.578E+02 0.444E+03 0.433E+00 -.182E+00 -.158E+01 0.759E-03 0.149E-05 0.170E-02
0.301E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.241E+00 -.260E+01 0.152E+01 0.478E-03 -.519E-04 0.167E-05
0.118E+02 0.223E+01 -.101E+03 -.112E+02 -.259E+01 0.101E+03 -.441E+00 0.248E+00 0.526E+00 -.144E-03 0.111E-03 0.157E-03
0.665E+01 -.220E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.890E-01 -.276E-01 0.260E+00 0.246E-03 0.241E-03 0.541E-03
0.419E+01 0.140E+02 -.270E+03 -.314E+01 -.138E+02 0.271E+03 -.114E+01 -.417E+00 -.917E+00 0.493E-03 -.228E-03 0.246E-03
-.365E+01 -.187E+01 0.809E+02 0.378E+01 0.138E+01 -.813E+02 -.609E-01 0.407E+00 0.251E+00 -.233E-03 -.195E-03 -.142E-03
-.645E+01 0.633E+01 0.227E+03 0.645E+01 -.601E+01 -.227E+03 0.702E-01 -.327E+00 0.175E+00 -.503E-03 0.256E-04 0.291E-03
-.436E+02 0.931E+02 -.488E+03 0.408E+02 -.886E+02 0.486E+03 0.287E+01 -.444E+01 0.215E+01 -.342E-03 0.245E-03 0.102E-02
-.579E+01 -.436E+01 0.511E+03 0.535E+01 0.718E+01 -.513E+03 0.453E+00 -.279E+01 0.151E+01 -.282E-03 -.307E-03 0.311E-03
0.147E+01 -.161E+02 -.662E+02 -.200E+01 0.173E+02 0.658E+02 0.399E+00 -.348E+00 0.241E+00 0.359E-03 0.604E-04 -.931E-04
-.125E+01 0.628E+00 0.381E+03 0.130E+01 -.683E+00 -.380E+03 -.121E-01 0.520E-01 -.444E+00 -.378E-03 -.182E-03 0.323E-03
-.696E+01 -.223E+02 -.227E+03 0.984E+01 0.221E+02 0.225E+03 -.312E+01 0.201E+00 0.135E+01 -.740E-03 -.414E-05 0.959E-03
-.294E+01 -.826E+01 0.748E+02 0.277E+01 0.731E+01 -.744E+02 0.116E+00 0.888E+00 -.227E+00 -.332E-03 0.216E-03 0.428E-04
-.411E-01 0.456E+01 0.232E+03 0.332E+00 -.434E+01 -.233E+03 -.295E+00 -.180E+00 0.184E+00 -.437E-03 -.719E-04 0.254E-03
-.253E+02 -.718E+02 -.455E+03 0.221E+02 0.739E+02 0.461E+03 0.365E+01 -.195E+01 -.564E+01 -.691E-03 -.757E-03 0.157E-02
-.654E+01 -.672E+01 0.512E+03 0.596E+01 0.952E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 -.157E-03 -.287E-04 0.286E-03
-.420E+01 0.269E+01 -.104E+03 0.322E+01 -.421E+01 0.102E+03 0.144E+01 0.838E+00 0.251E+01 0.231E-03 0.905E-05 -.109E-03
-.264E+01 -.647E+01 0.385E+03 0.244E+01 0.607E+01 -.385E+03 0.205E+00 0.391E+00 -.211E+00 -.314E-03 0.282E-03 0.312E-03
-.247E+02 0.212E+02 -.282E+03 0.218E+02 -.210E+02 0.281E+03 0.287E+01 -.171E+00 0.937E+00 -.564E-03 0.165E-04 0.609E-03
-.299E+02 0.242E+02 -.548E+03 0.334E+02 -.240E+02 0.545E+03 -.356E+01 -.345E+00 0.268E+01 -.937E-03 0.237E-03 0.178E-02
-.109E+02 0.626E+02 -.572E+03 0.768E+01 -.619E+02 0.568E+03 0.312E+01 -.924E+00 0.315E+01 0.689E-03 0.737E-03 0.194E-02
0.332E+02 -.212E+02 -.553E+03 -.270E+02 0.202E+02 0.556E+03 -.658E+01 0.113E+01 -.361E+01 0.141E-02 -.448E-03 0.301E-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 0.354E-03 0.221E-03 -.126E-02
0.516E+02 -.263E+02 -.115E+03 -.620E+02 0.385E+02 0.128E+03 0.103E+02 -.121E+02 -.129E+02 -.276E-03 -.283E-03 -.224E-03
0.108E+03 0.536E+01 0.458E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.177E+01 -.450E+00 0.763E-03 -.268E-03 0.208E-03
0.820E+02 0.986E+02 -.344E+03 -.901E+02 -.109E+03 0.325E+03 0.809E+01 0.103E+02 0.188E+02 0.108E-02 -.701E-03 0.783E-03
-.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.455E-03 -.421E-03 -.688E-03
-.628E+02 -.288E+02 0.689E+02 0.812E+02 0.383E+02 -.779E+02 -.185E+02 -.958E+01 0.899E+01 0.353E-03 -.962E-03 -.114E-02
-.857E+02 0.661E+01 0.447E+03 0.107E+03 -.918E+01 -.447E+03 -.212E+02 0.246E+01 -.265E+00 0.389E-03 -.189E-03 0.469E-03
0.176E+02 -.234E+02 -.626E+03 -.764E+01 0.103E+02 0.643E+03 -.101E+02 0.131E+02 -.180E+02 0.139E-02 0.141E-02 0.285E-02
0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.414E+01 -.968E-04 -.391E-03 0.720E-03
0.621E+02 -.579E+01 -.941E+02 -.765E+02 0.246E+01 0.781E+02 0.139E+02 0.266E+01 0.174E+02 0.183E-02 0.229E-03 -.418E-03
0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.466E+01 0.785E-03 -.185E-03 0.601E-03
0.468E+02 -.794E+02 -.323E+03 -.522E+02 0.954E+02 0.339E+03 0.536E+01 -.160E+02 -.161E+02 -.165E-03 0.539E-03 0.144E-02
-.215E+02 0.971E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.903E+01 0.966E-03 -.261E-04 -.577E-03
0.786E+02 0.894E+02 -.859E+03 -.816E+02 -.734E+02 0.889E+03 0.314E+01 -.159E+02 -.301E+02 -.696E-03 0.840E-04 0.206E-02
-.256E+02 -.456E+02 0.303E+03 0.321E+02 0.587E+02 -.313E+03 -.652E+01 -.131E+02 0.106E+02 -.779E-04 -.234E-03 -.875E-04
-.634E+02 0.118E+03 -.933E+03 0.678E+02 -.125E+03 0.955E+03 -.437E+01 0.719E+01 -.219E+02 -.114E-02 0.103E-02 0.222E-02
0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.611E-03 -.142E-03 -.318E-03
0.726E+02 -.441E+02 -.687E+02 -.882E+02 0.533E+02 0.779E+02 0.153E+02 -.906E+01 -.952E+01 -.680E-03 0.444E-03 -.434E-03
0.103E+03 -.267E+00 0.456E+03 -.127E+03 -.120E+01 -.455E+03 0.240E+02 0.155E+01 -.637E+00 0.874E-03 0.162E-03 0.340E-03
-.745E+02 -.255E+01 -.426E+03 0.931E+02 -.112E+02 0.414E+03 -.188E+02 0.137E+02 0.128E+02 0.961E-03 -.894E-04 0.148E-02
-.463E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 0.422E-03 0.384E-03 -.678E-03
-.510E+02 -.410E+02 0.604E+02 0.655E+02 0.516E+02 -.713E+02 -.146E+02 -.105E+02 0.109E+02 0.463E-03 0.619E-03 -.184E-03
-.892E+02 0.380E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.165E+01 -.422E+00 0.379E-03 0.278E-03 0.674E-03
-.670E+02 0.739E+02 -.702E+03 0.870E+02 -.827E+02 0.719E+03 -.200E+02 0.906E+01 -.171E+02 0.107E-02 -.944E-03 0.125E-02
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.222E+01 -.188E-03 0.669E-04 0.744E-03
0.440E+02 0.263E+02 -.141E+03 -.549E+02 -.305E+02 0.124E+03 0.113E+02 0.438E+01 0.172E+02 0.993E-03 -.123E-03 -.185E-03
0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.404E+01 0.648E-03 0.399E-03 0.635E-03
0.578E+02 0.608E+01 -.402E+03 -.694E+02 -.437E+01 0.419E+03 0.117E+02 -.167E+01 -.170E+02 0.254E-04 -.164E-03 0.437E-03
-.356E+02 0.771E+02 0.131E+03 0.450E+02 -.962E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.121E-02 0.293E-03 -.815E-03
-.410E+02 -.393E+02 0.345E+03 0.519E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.207E-04 0.124E-03 -.161E-03
-.118E+03 -.694E+02 -.916E+03 0.129E+03 0.769E+02 0.938E+03 -.111E+02 -.766E+01 -.218E+02 -.192E-02 -.917E-03 0.276E-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 -.106E-03 0.327E-03 -.308E-03
0.533E+02 -.186E+02 -.119E+03 -.664E+02 0.324E+02 0.133E+03 0.131E+02 -.138E+02 -.143E+02 0.370E-03 -.252E-03 -.445E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.754E-03 -.205E-03 0.591E-03
-.164E+02 0.113E+03 -.344E+03 0.648E+01 -.128E+03 0.325E+03 0.986E+01 0.150E+02 0.191E+02 -.426E-03 -.743E-04 0.124E-02
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.270E-03 -.331E-03 -.258E-03
-.780E+02 -.454E+02 0.116E+03 0.961E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.375E-03 -.296E-03 -.303E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.678E-03 -.271E-03 0.371E-03
-.684E+02 -.104E+03 -.490E+03 0.777E+02 0.129E+03 0.484E+03 -.921E+01 -.241E+02 0.559E+01 -.133E-02 0.130E-03 0.238E-02
-.601E-01 0.700E+02 0.696E+03 0.478E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.185E-03 -.544E-03 0.327E-03
0.699E+01 0.617E+02 -.125E+03 -.113E+02 -.776E+02 0.111E+03 0.556E+01 0.155E+02 0.124E+02 -.177E-02 -.477E-03 0.568E-03
0.553E+01 -.823E+02 0.643E+03 -.835E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.841E-03 -.186E-03 0.554E-03
-.631E+01 -.145E+03 -.322E+03 -.708E+00 0.166E+03 0.335E+03 0.707E+01 -.210E+02 -.137E+02 -.178E-03 0.221E-03 0.831E-03
-.310E+02 0.589E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.966E-03 -.126E-03 0.241E-03
0.114E+02 0.213E+03 -.900E+03 -.185E+02 -.236E+03 0.915E+03 0.725E+01 0.232E+02 -.145E+02 0.354E-03 0.747E-03 0.161E-02
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.173E-03 -.149E-03 -.167E-03
0.798E+02 0.128E+03 -.993E+03 -.917E+02 -.132E+03 0.102E+04 0.116E+02 0.361E+01 -.287E+02 0.104E-02 0.878E-03 0.267E-02
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.656E-04 -.315E-03 0.515E-03
0.451E+02 -.577E+02 -.111E+03 -.563E+02 0.699E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 0.269E-03 0.364E-03 -.858E-04
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.652E-03 0.445E-04 0.690E-03
-.724E+01 0.239E+01 -.488E+03 0.894E+01 -.172E+02 0.478E+03 -.183E+01 0.149E+02 0.104E+02 -.867E-03 -.234E-03 0.153E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.281E-03 0.193E-03 -.117E-03
-.605E+02 -.365E+02 0.810E+02 0.757E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.441E-03 0.304E-03 -.301E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.522E-03 0.367E-03 0.587E-03
-.106E+03 0.576E+02 -.646E+03 0.125E+03 -.645E+02 0.653E+03 -.191E+02 0.700E+01 -.699E+01 -.867E-03 -.261E-04 0.111E-02
0.444E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.160E+00 0.151E+02 0.360E+01 0.287E-03 0.188E-03 0.213E-03
0.468E+02 0.629E+02 -.181E+03 -.609E+02 -.760E+02 0.165E+03 0.132E+02 0.133E+02 0.176E+02 -.965E-03 0.344E-03 0.595E-03
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.695E-03 0.480E-03 0.525E-03
0.247E+02 0.159E+02 -.388E+03 -.344E+02 -.921E+01 0.400E+03 0.975E+01 -.671E+01 -.119E+02 -.115E-03 -.781E-04 0.454E-03
-.361E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.118E-02 0.182E-03 0.195E-03
0.533E+02 -.107E+03 -.641E+03 -.717E+02 0.108E+03 0.622E+03 0.182E+02 -.577E+00 0.198E+02 0.440E-04 -.123E-02 0.359E-02
-.233E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.831E-05 0.253E-03 0.123E-03
0.561E+02 -.141E+03 -.822E+03 -.309E+02 0.129E+03 0.821E+03 -.256E+02 0.123E+02 0.239E+01 0.137E-02 -.101E-02 0.287E-02
0.558E+02 0.970E+02 -.915E+03 -.636E+02 -.992E+02 0.927E+03 0.791E+01 0.245E+01 -.118E+02 0.185E-02 0.183E-02 0.347E-02
0.293E+01 -.779E+01 -.493E+03 -.240E+02 0.318E+02 0.485E+03 0.210E+02 -.237E+02 0.733E+01 0.148E-02 0.799E-03 0.200E-02
-.890E+02 -.176E+03 -.945E+03 0.117E+03 0.169E+03 0.971E+03 -.282E+02 0.668E+01 -.258E+02 -.100E-02 -.147E-02 0.113E-02
-.998E+02 0.817E+01 -.923E+03 0.122E+03 0.225E+02 0.933E+03 -.223E+02 -.307E+02 -.102E+02 -.543E-03 0.527E-03 0.249E-02
0.857E+02 -.149E+03 -.691E+03 -.980E+02 0.172E+03 0.664E+03 0.125E+02 -.228E+02 0.269E+02 0.255E-03 -.551E-03 0.211E-02
-.106E+03 0.937E+02 -.913E+03 0.967E+02 -.125E+03 0.932E+03 0.973E+01 0.312E+02 -.187E+02 -.643E-03 -.460E-04 -.190E-03
0.145E+03 -.131E+03 -.872E+03 -.173E+03 0.146E+03 0.859E+03 0.283E+02 -.149E+02 0.153E+02 0.146E-02 -.207E-02 0.495E-04
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.112E-03 0.184E-03 -.139E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.390E-04 -.122E-03 -.195E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.229E-03 0.349E-03 -.585E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.176E-05 0.720E-04 -.157E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.490E-04 0.257E-03 -.287E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.382E-04 -.114E-03 -.775E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.278E-04 0.342E-04 0.572E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.173E-04 0.609E-04 -.793E-04
-.305E+02 0.406E+02 -.273E+02 0.361E+02 -.439E+02 0.228E+02 -.546E+01 0.332E+01 0.461E+01 0.247E-03 -.350E-04 0.122E-03
0.459E+02 0.539E+02 -.952E+02 -.516E+02 -.584E+02 0.918E+02 0.579E+01 0.459E+01 0.335E+01 -.191E-03 -.423E-04 0.215E-03
0.476E+02 -.780E+02 -.145E+03 -.527E+02 0.849E+02 0.145E+03 0.505E+01 -.670E+01 0.525E+00 -.363E-04 -.200E-03 0.177E-03
-.247E+02 0.749E+02 -.161E+03 0.269E+02 -.825E+02 0.161E+03 -.233E+01 0.772E+01 -.359E+00 -.669E-04 0.150E-03 0.411E-03
0.276E+02 -.385E+01 -.197E+03 -.318E+02 0.134E+01 0.204E+03 0.422E+01 0.256E+01 -.648E+01 -.713E-04 -.135E-03 0.378E-03
-.823E+02 -.471E+02 -.153E+03 0.893E+02 0.520E+02 0.154E+03 -.684E+01 -.483E+01 -.557E+00 -.135E-02 -.103E-02 -.644E-04
-.725E+01 -.129E+02 -.189E+03 0.882E+01 0.127E+02 0.194E+03 -.204E+01 0.131E+00 -.657E+01 0.195E-03 -.349E-03 -.868E-03
0.486E+02 -.670E+02 -.197E+03 -.502E+02 0.695E+02 0.202E+03 0.205E+01 -.332E+01 -.607E+01 0.371E-03 -.389E-03 0.343E-03
-----------------------------------------------------------------------------------------------
-.939E+02 -.783E+02 0.475E+02 0.490E-12 -.810E-12 -.449E-11 0.939E+02 0.783E+02 -.475E+02 0.502E-02 -.362E-02 0.631E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037064 0.036145 0.016157
3.59852 1.21201 7.19910 -0.066927 -0.053795 0.026766
2.96740 0.87403 14.27717 -0.116445 -0.092253 0.118619
0.93550 3.87752 3.50982 -0.020347 -0.005476 0.094753
0.86725 3.72603 10.84013 0.025398 0.376867 -0.467420
3.38170 3.61775 5.35951 0.016611 0.012157 0.071343
3.34372 3.40967 12.59151 0.006252 0.315562 0.130659
1.21249 6.15458 8.95201 -0.038156 -0.121266 0.108432
3.65594 6.08705 7.18763 0.013027 0.022593 0.117387
3.11776 5.81501 14.42760 -0.390396 -0.132011 -0.849284
1.06302 8.73520 3.43736 0.012456 -0.004419 0.100716
0.81718 8.54004 10.86348 0.225150 -0.116758 -0.095121
3.46113 8.49872 5.35635 -0.000874 -0.049177 0.095634
3.32939 8.19933 12.62380 -0.092848 -0.265469 0.001025
6.04509 1.69179 9.06343 0.067322 -0.082961 -0.232336
8.42924 0.96791 7.22369 0.073618 -0.006495 -0.004530
7.90439 1.19454 14.45998 0.069532 0.033296 -0.137326
5.77098 3.59982 3.48316 0.010549 0.026882 0.082462
5.80366 4.14238 10.80307 -0.136115 0.875683 -0.234832
8.20936 3.39079 5.37960 0.034356 -0.003542 0.099226
8.13010 3.44472 12.56248 -0.241221 0.020796 -0.091310
6.11699 6.61877 9.02632 -0.050122 -0.066641 0.106937
8.49158 5.89577 7.15046 -0.004894 0.034742 0.087867
7.89297 6.39411 15.29792 0.354940 0.088838 -0.228306
5.84218 8.47711 3.46119 -0.001180 0.017334 0.091421
5.70641 9.01642 10.85556 0.463142 -0.681093 0.565167
8.30775 8.28976 5.30811 0.004889 -0.010638 0.122444
8.15285 8.33038 12.78037 -0.079198 0.061325 -0.172673
9.39463 3.78298 15.24836 -0.103236 -0.052135 -0.104033
5.27902 2.18847 15.28724 -0.095505 -0.257558 -0.314686
5.78571 4.91827 16.83611 -0.351307 0.197867 0.059066
0.65333 0.17188 2.42458 -0.008758 -0.010884 -0.036642
0.74994 0.30361 10.27605 -0.109033 0.007332 -0.062497
2.89341 2.36961 6.29161 -0.003398 0.040496 -0.019868
2.95954 1.84571 12.95665 -0.018009 -0.123586 -0.030564
1.46045 2.64167 2.52413 0.010361 0.005323 -0.047147
1.47769 2.71859 9.72552 -0.031142 -0.087396 -0.019621
4.03057 4.79419 6.27937 0.010046 -0.110408 -0.061224
3.47338 4.29798 13.96728 -0.133989 0.037963 -0.253395
4.48867 3.03385 4.31613 0.057375 -0.022830 -0.051235
4.32554 3.67707 11.26406 -0.486634 -0.669761 1.354752
2.12600 4.26732 4.55778 -0.074455 0.019282 -0.054904
1.89639 3.96848 12.04622 -0.105394 -0.065510 -0.066796
2.56083 0.70821 8.35057 0.039273 0.000289 -0.025126
1.47489 0.70730 14.92549 0.084089 0.065263 0.010839
0.09234 1.43359 7.87808 -0.020768 0.026479 -0.033389
8.73176 2.25100 15.42073 0.035115 0.084732 0.044089
0.45069 5.09392 2.57366 0.008453 -0.001166 -0.022401
0.64666 5.15975 10.10701 -0.248003 0.107272 -0.337793
2.96019 7.25541 6.28748 -0.023741 0.083741 -0.069806
3.67502 6.71996 13.17463 -0.197327 -0.065627 0.058275
1.57142 7.45479 2.50207 0.004534 -0.015256 -0.039067
1.35941 7.60751 9.65855 -0.037669 0.079878 0.018425
4.06550 9.69238 6.28906 0.018006 -0.063202 -0.042160
3.63945 9.20037 13.86215 0.028123 0.222226 0.068905
4.59993 7.91068 4.35144 0.059335 0.007030 -0.046625
4.24174 8.50351 11.33393 0.391457 0.221869 -0.439874
2.23129 9.13437 4.50555 -0.070198 0.021924 -0.056841
1.77928 8.43127 12.17132 0.085194 0.043067 0.114632
2.65578 5.64968 8.40041 0.026989 0.017577 -0.057440
0.23574 6.28246 7.66394 0.002875 0.041190 -0.058709
8.98845 5.26819 15.89045 0.072258 -0.250234 0.127621
5.39286 9.64919 2.45196 0.026688 -0.017732 -0.031732
5.56414 0.80571 10.34677 0.072514 -0.055054 0.261902
7.92117 1.92295 6.01240 -0.025471 0.064481 -0.027334
7.62783 1.95443 13.02610 -0.047800 -0.048158 0.105869
6.29447 2.33133 2.54012 -0.007283 -0.008313 -0.036905
6.37552 3.18754 9.61375 0.060933 -0.052444 0.196216
8.52188 4.35878 6.64657 -0.008991 -0.108834 -0.088151
8.94573 4.18294 13.72979 0.084476 0.028331 0.126209
9.45771 3.23266 4.35854 0.094183 -0.016965 -0.080005
9.17844 3.20512 11.41567 1.269844 -0.303428 -1.855580
6.93539 3.97313 4.56129 -0.070527 0.019799 -0.053619
6.84053 4.25799 12.05567 0.054200 -0.051358 0.029834
7.34988 0.97375 8.43341 -0.102158 0.029603 0.069402
6.48213 1.01899 15.27856 0.220268 0.008601 0.141502
4.90850 1.83569 7.92020 0.042326 0.015770 0.057735
3.85327 1.45718 15.52868 -0.372973 -0.111098 0.044889
5.35614 4.78866 2.48025 0.013640 0.011228 -0.050522
5.68422 5.66589 10.26642 -0.192764 0.030385 -0.314725
8.00619 6.80270 5.89388 -0.017769 0.075491 -0.068328
8.06930 6.98725 13.75121 -0.133600 0.100450 -0.117242
6.33458 7.19421 2.52223 0.012628 0.000354 -0.035214
6.27448 8.11851 9.63065 -0.024338 0.119444 -0.052944
8.62408 9.22829 6.60010 0.003304 -0.072449 -0.061668
8.62327 9.53662 13.90937 -0.212672 0.083542 0.187617
9.55504 8.15649 4.28762 0.096048 -0.006843 -0.075965
9.08290 8.09782 11.38952 -0.882623 0.225031 1.965451
7.03777 8.88650 4.49301 -0.087992 0.049456 -0.078962
6.71701 8.84546 12.16721 0.034433 -0.051458 0.067173
7.51958 6.08489 8.43223 -0.005109 -0.014270 -0.025940
6.44724 5.69861 15.52445 -0.197052 -0.237690 0.156931
5.02470 6.66391 7.83341 -0.030924 0.015935 -0.078687
3.95188 5.95954 15.80826 -0.414533 0.759745 1.295158
5.34622 3.41573 16.31370 0.174036 0.322545 0.409564
5.28202 2.66127 13.70766 -0.092951 0.249395 -0.160838
8.08837 7.60143 16.37343 0.254364 0.296360 0.364832
1.17757 3.56809 15.75935 -0.048338 0.042288 0.022636
1.57243 6.31933 14.64384 0.172472 -0.042017 0.035052
6.96549 4.53909 17.94300 0.383325 -0.185248 0.031655
4.76672 5.74979 17.90756 0.829624 -0.297552 2.085714
0.96103 1.11568 2.52083 -0.000878 -0.006096 0.006502
1.90207 2.92574 1.70741 0.006375 -0.011717 0.021878
0.89076 5.98822 2.57460 -0.001628 -0.011270 0.012137
2.00258 7.70348 1.66802 0.000679 -0.009173 0.037552
5.72800 0.84158 2.53904 0.001135 -0.015835 -0.011294
6.67070 2.59686 1.68494 0.001096 -0.005649 0.026122
5.73064 5.71084 2.54542 0.005454 -0.009227 0.009247
6.72419 7.44694 1.66909 0.007775 -0.012737 0.033475
5.97424 2.23455 13.15793 0.048941 -0.046341 0.021676
0.79085 0.15367 14.49763 0.042314 0.019712 -0.010615
7.49529 8.36119 16.28655 -0.089740 0.175405 0.036601
1.43923 2.62205 15.78957 -0.039035 0.078779 -0.016887
1.08937 5.99540 15.42818 0.006866 0.049338 -0.065397
7.74279 5.11467 17.98955 0.161338 0.050934 -0.039973
5.09353 5.71532 18.87801 -0.470274 -0.087441 -2.102206
3.63143 6.43977 16.64024 0.479771 -0.791476 -1.348435
-----------------------------------------------------------------------------------
total drift: 0.021383 0.007176 0.044523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1577044877 eV
energy without entropy= -846.2978557959 energy(sigma->0) = -846.20442159
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.501 2.114
4 0.627 0.982 0.504 2.113
5 0.623 0.992 0.526 2.141
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.987 0.502 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.943 0.468 2.029
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.950 0.475 2.046
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.425 1.906
29 0.622 0.951 0.470 2.043
30 0.624 0.976 0.499 2.099
31 0.606 0.910 0.444 1.959
32 1.238 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 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.238 2.969 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.233 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.986 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.990 0.006 4.231
57 1.233 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
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 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.242 2.978 0.007 4.227
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.197
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 1.234 2.943 0.005 4.182
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.211
91 1.231 3.009 0.005 4.245
92 1.240 2.975 0.006 4.221
93 1.230 3.008 0.005 4.243
94 1.240 2.975 0.009 4.224
95 1.227 3.001 0.004 4.232
96 1.245 2.984 0.010 4.239
97 1.243 2.965 0.011 4.219
98 1.245 2.955 0.011 4.212
99 1.243 2.959 0.010 4.213
100 1.245 2.954 0.011 4.209
101 1.250 2.911 0.009 4.170
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 0.155
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.140 0.004 0.000 0.145
117 0.137 0.005 0.000 0.142
--------------------------------------------------
tot 108.09 239.22 16.08 363.39
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1066.128
User time (sec): 854.447
System time (sec): 211.681
Elapsed time (sec): 1066.795
Maximum memory used (kb): 948232.
Average memory used (kb): N/A
Minor page faults: 338542
Major page faults: 0
Voluntary context switches: 25177