iterations/neb0_image09_iter84_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 2025.07.02 05:02:37
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.599 0.614- 94 1.61 39 1.62 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.843 0.538- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.627 0.484 0.723- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.370 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.871 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.980 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.666- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.672- 117 0.98 10 1.61
95 0.563 0.337 0.701- 30 1.61 31 1.64
96 0.542 0.279 0.588- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.156 0.650 0.621- 114 0.98 10 1.64
100 0.761 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.568 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.235 0.564- 96 0.98
111 0.080 0.018 0.618- 45 0.98
112 0.773 0.863 0.697- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.104 0.619 0.654- 99 0.98
115 0.832 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.370 0.679 0.703- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303422170 0.089901900 0.609461580
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340568170 0.350724250 0.537243260
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315119060 0.598708160 0.613555960
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338583060 0.842550370 0.538494880
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811073690 0.123787780 0.617335310
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831649720 0.354453390 0.536249520
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814951350 0.659613160 0.653792420
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834193950 0.857051430 0.545466330
0.964137170 0.390279930 0.650544460
0.542678590 0.219314310 0.653596140
0.626871610 0.483665950 0.722669470
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306130180 0.188856380 0.552788010
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352150000 0.442507510 0.595360460
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191410810 0.405984570 0.514554930
0.260968990 0.073721060 0.356579720
0.150027840 0.075037850 0.636756090
0.007642540 0.148162020 0.336411780
0.895359870 0.233354840 0.658076740
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.369927230 0.687791800 0.558750570
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372073570 0.943877620 0.592047780
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179974400 0.870853800 0.519991670
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933129890 0.546806820 0.677310000
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780027730 0.201633170 0.556394980
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914107210 0.431375730 0.586307920
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699625570 0.437675790 0.514748800
0.752439570 0.100971920 0.360115750
0.666463730 0.100059780 0.652368430
0.501895550 0.189427200 0.338209490
0.392757960 0.149861020 0.663344070
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822117590 0.720196480 0.587402720
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883134300 0.979753370 0.594022820
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687058010 0.909202230 0.519536310
0.769855280 0.625497020 0.360065400
0.672874700 0.574595600 0.666041030
0.513820880 0.684917630 0.334504850
0.399948490 0.619281870 0.672143340
0.562819680 0.337303700 0.701002660
0.542495610 0.278692950 0.587697700
0.834771790 0.784841850 0.699821200
0.121079160 0.367038790 0.671665740
0.156059000 0.650419780 0.620848020
0.760762320 0.435332880 0.761471120
0.524117370 0.567896410 0.766216020
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.612589260 0.234529150 0.563754600
0.080267180 0.018131960 0.618287630
0.772688210 0.862580590 0.696826970
0.146743770 0.269785850 0.672791500
0.104127400 0.619302380 0.654180380
0.832104700 0.503757480 0.766825630
0.552649110 0.557906170 0.805614490
0.370126300 0.679439210 0.703192430
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30342217 0.08990190 0.60946158
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34056817 0.35072425 0.53724326
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31511906 0.59870816 0.61355596
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33858306 0.84255037 0.53849488
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81107369 0.12378778 0.61733531
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83164972 0.35445339 0.53624952
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81495135 0.65961316 0.65379242
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83419395 0.85705143 0.54546633
0.96413717 0.39027993 0.65054446
0.54267859 0.21931431 0.65359614
0.62687161 0.48366595 0.72266947
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30613018 0.18885638 0.55278801
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35215000 0.44250751 0.59536046
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141081 0.40598457 0.51455493
0.26096899 0.07372106 0.35657972
0.15002784 0.07503785 0.63675609
0.00764254 0.14816202 0.33641178
0.89535987 0.23335484 0.65807674
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.36992723 0.68779180 0.55875057
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207357 0.94387762 0.59204778
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17997440 0.87085380 0.51999167
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93312989 0.54680682 0.67731000
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78002773 0.20163317 0.55639498
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91410721 0.43137573 0.58630792
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69962557 0.43767579 0.51474880
0.75243957 0.10097192 0.36011575
0.66646373 0.10005978 0.65236843
0.50189555 0.18942720 0.33820949
0.39275796 0.14986102 0.66334407
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82211759 0.72019648 0.58740272
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88313430 0.97975337 0.59402282
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68705801 0.90920223 0.51953631
0.76985528 0.62549702 0.36006540
0.67287470 0.57459560 0.66604103
0.51382088 0.68491763 0.33450485
0.39994849 0.61928187 0.67214334
0.56281968 0.33730370 0.70100266
0.54249561 0.27869295 0.58769770
0.83477179 0.78484185 0.69982120
0.12107916 0.36703879 0.67166574
0.15605900 0.65041978 0.62084802
0.76076232 0.43533288 0.76147112
0.52411737 0.56789641 0.76621602
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61258926 0.23452915 0.56375460
0.08026718 0.01813196 0.61828763
0.77268821 0.86258059 0.69682697
0.14674377 0.26978585 0.67279150
0.10412740 0.61930238 0.65418038
0.83210470 0.50375748 0.76682563
0.55264911 0.55790617 0.80561449
0.37012630 0.67943921 0.70319243
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95664272 0.87603288 14.27827087
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31860523 3.41756932 12.58636318
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07062096 5.83400390 14.37419269
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29926168 8.21008042 12.61568573
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90336158 1.20622774 14.46273410
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10386100 3.45390726 12.56308215
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94114674 6.42748171 15.31683960
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12865279 8.35138339 12.77901063
9.39486111 3.80301253 15.24074743
5.28803384 2.13706882 15.31224122
6.10843757 4.71299579 16.93046909
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98303044 1.84027700 12.95054061
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43146229 4.31193478 13.94791434
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86516818 3.95604357 12.05482824
2.54296535 0.71836160 8.35383557
1.46191928 0.73119282 14.91771791
0.07447136 1.44373813 7.88134753
8.72467309 2.27388423 15.41721128
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60468931 6.70206339 13.09022955
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62560393 9.19744557 13.87030593
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75372815 8.48587810 12.18219845
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09271625 5.32826063 15.86780194
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60083981 1.96477813 13.03504355
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90735317 4.20346315 13.73583433
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81737543 4.26485295 12.05937017
7.33201195 0.98390270 8.43667655
6.49423585 0.97501452 15.28347882
4.89063085 1.84583925 7.92346370
3.82715924 1.46029373 15.54061260
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01097687 7.01782496 13.76148296
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60554322 9.54703036 13.91657654
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69491311 8.85955747 12.17153042
7.50171620 6.09504312 8.43549697
6.55670640 5.59904340 15.60379612
5.00683508 6.67405656 7.83667258
3.89722607 6.03448071 15.74675908
5.48429506 3.28679519 16.42286600
5.28625082 2.71567329 13.76839365
8.13428345 7.64775014 16.39518713
1.17983408 3.57654342 15.73557002
1.52068883 6.33789847 14.54502874
7.41311149 4.24202289 17.83950173
5.10716737 5.53376435 17.95066373
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.96926578 2.28532709 13.20746237
0.78214909 0.17668362 14.48504474
7.52932118 8.40526129 16.32503927
1.42991825 2.62887965 15.76194397
1.01465071 6.03468057 15.32592860
8.10829447 4.90877409 17.96494548
5.38518978 5.43641625 18.87367848
3.60662911 6.62067308 16.47416723
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4223663E+04 (-0.2387628E+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 = 46138.70998943
-Hartree energ DENC = -76244.73832243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89823737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00871857
eigenvalues EBANDS = -1943.27569727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.66284206 eV
energy without entropy = 4223.65412350 energy(sigma->0) = 4223.65993587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4653988E+04 (-0.4555461E+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 = 46138.70998943
-Hartree energ DENC = -76244.73832243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89823737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02018434
eigenvalues EBANDS = -6597.27472420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.32471909 eV
energy without entropy = -430.34490343 energy(sigma->0) = -430.33144721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126823E+03 (-0.5105189E+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 = 46138.70998943
-Hartree energ DENC = -76244.73832243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89823737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18845401
eigenvalues EBANDS = -7110.12534346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.00706868 eV
energy without entropy = -943.19552269 energy(sigma->0) = -943.06988669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222774E+02 (-0.1218275E+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 = 46138.70998943
-Hartree energ DENC = -76244.73832243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89823737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19233672
eigenvalues EBANDS = -7122.35696717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23480968 eV
energy without entropy = -955.42714640 energy(sigma->0) = -955.29892192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4026631E+00 (-0.4021278E+00)
number of electron 560.0000384 magnetization
augmentation part 51.8776540 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -76244.73832243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89823737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19217202
eigenvalues EBANDS = -7122.75946560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63747281 eV
energy without entropy = -955.82964483 energy(sigma->0) = -955.70153015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079914E+03 (-0.4715640E+02)
number of electron 560.0000324 magnetization
augmentation part 42.2374183 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37953E+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 = 46138.70998943
-Hartree energ DENC = -77569.51084289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.74594896
PAW double counting = 45905.78429250 -45509.14847074
entropy T*S EENTRO = 0.06595511
eigenvalues EBANDS = -5750.01015720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64611384 eV
energy without entropy = -847.71206895 energy(sigma->0) = -847.66809887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5612969E+00 (-0.1467209E+01)
number of electron 560.0000322 magnetization
augmentation part 41.5559953 magnetization
Broyden mixing:
rms(total) = 0.14758E+01 rms(broyden)= 0.14755E+01
rms(prec ) = 0.15060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.2839 1.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -77789.21903453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.88571705
PAW double counting = 65527.48391739 -65130.52592670
entropy T*S EENTRO = 0.10738669
eigenvalues EBANDS = -5541.24403725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08481693 eV
energy without entropy = -847.19220363 energy(sigma->0) = -847.12061250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3450897E+00 (-0.1673845E+00)
number of electron 560.0000324 magnetization
augmentation part 41.7716794 magnetization
Broyden mixing:
rms(total) = 0.60549E+00 rms(broyden)= 0.60541E+00
rms(prec ) = 0.62410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
1.0725 1.0725 2.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -77905.45688699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92493618
PAW double counting = 75842.80317320 -75445.87440338
entropy T*S EENTRO = 0.05307565
eigenvalues EBANDS = -5428.61678233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73972725 eV
energy without entropy = -846.79280290 energy(sigma->0) = -846.75741913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1008722E+00 (-0.6656915E-01)
number of electron 560.0000325 magnetization
augmentation part 41.7014498 magnetization
Broyden mixing:
rms(total) = 0.12781E+00 rms(broyden)= 0.12774E+00
rms(prec ) = 0.14213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
2.4753 1.2064 1.0932 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78024.17918220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18999283
PAW double counting = 83016.60121171 -82620.23713318
entropy T*S EENTRO = 0.07993526
eigenvalues EBANDS = -5314.52083983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63885500 eV
energy without entropy = -846.71879026 energy(sigma->0) = -846.66550009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3116911E-01 (-0.1219891E-01)
number of electron 560.0000324 magnetization
augmentation part 41.6635537 magnetization
Broyden mixing:
rms(total) = 0.97303E-01 rms(broyden)= 0.97111E-01
rms(prec ) = 0.11365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.4925 1.3807 1.0224 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78056.53912500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15770212
PAW double counting = 83203.84617051 -82807.48703734
entropy T*S EENTRO = 0.13302342
eigenvalues EBANDS = -5283.14558002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60768589 eV
energy without entropy = -846.74070932 energy(sigma->0) = -846.65202703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.2040876E-02 (-0.1353273E-01)
number of electron 560.0000323 magnetization
augmentation part 41.6685045 magnetization
Broyden mixing:
rms(total) = 0.11997E+00 rms(broyden)= 0.11941E+00
rms(prec ) = 0.14161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.5503 1.1489 1.1489 0.9879 0.9879 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78064.92365384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28460500
PAW double counting = 82991.46431406 -82595.04225424
entropy T*S EENTRO = 0.13736777
eigenvalues EBANDS = -5274.95318418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60564502 eV
energy without entropy = -846.74301279 energy(sigma->0) = -846.65143427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) :-0.3104500E-03 (-0.2220966E-01)
number of electron 560.0000324 magnetization
augmentation part 41.6719154 magnetization
Broyden mixing:
rms(total) = 0.84641E-01 rms(broyden)= 0.83881E-01
rms(prec ) = 0.10752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.5538 1.4689 1.0534 1.0534 1.0567 0.3882 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78074.86806934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38728670
PAW double counting = 83068.82538608 -82672.38992890
entropy T*S EENTRO = 0.12768366
eigenvalues EBANDS = -5265.11547408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60595547 eV
energy without entropy = -846.73363913 energy(sigma->0) = -846.64851669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1791638E-01 (-0.3375483E-02)
number of electron 560.0000323 magnetization
augmentation part 41.6685152 magnetization
Broyden mixing:
rms(total) = 0.55258E-01 rms(broyden)= 0.54828E-01
rms(prec ) = 0.67775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.5440 1.9310 1.0226 1.0226 0.9950 0.9128 0.2937 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78084.14671052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48260418
PAW double counting = 82871.21246740 -82474.73718334
entropy T*S EENTRO = 0.14622344
eigenvalues EBANDS = -5255.97260065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58803908 eV
energy without entropy = -846.73426252 energy(sigma->0) = -846.63678023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5665433E-02 (-0.1426085E-02)
number of electron 560.0000323 magnetization
augmentation part 41.6644383 magnetization
Broyden mixing:
rms(total) = 0.28630E-01 rms(broyden)= 0.28148E-01
rms(prec ) = 0.40347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
2.5440 2.5440 0.9890 0.9890 1.0534 1.0534 0.7760 0.2853 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78096.27655025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59971348
PAW double counting = 82660.38696711 -82263.86802542
entropy T*S EENTRO = 0.14716708
eigenvalues EBANDS = -5243.99880606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58237365 eV
energy without entropy = -846.72954073 energy(sigma->0) = -846.63142934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3732102E-03 (-0.1011141E-02)
number of electron 560.0000323 magnetization
augmentation part 41.6637625 magnetization
Broyden mixing:
rms(total) = 0.43443E-01 rms(broyden)= 0.43342E-01
rms(prec ) = 0.57624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
2.5324 2.4933 1.1260 1.1260 1.0462 1.0462 0.8488 0.4585 0.2960 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78110.92025737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68169669
PAW double counting = 82478.50897923 -82081.94115882
entropy T*S EENTRO = 0.14942654
eigenvalues EBANDS = -5229.48859354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58274686 eV
energy without entropy = -846.73217340 energy(sigma->0) = -846.63255571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2033362E-02 (-0.9981851E-03)
number of electron 560.0000323 magnetization
augmentation part 41.6647022 magnetization
Broyden mixing:
rms(total) = 0.16206E-01 rms(broyden)= 0.15923E-01
rms(prec ) = 0.22859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
2.5786 2.3744 1.3395 1.3395 1.0263 1.0263 0.8009 0.8009 0.4267 0.2937
0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78116.57141080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69361854
PAW double counting = 82491.05306526 -82094.47980841
entropy T*S EENTRO = 0.14992899
eigenvalues EBANDS = -5223.85326751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58071350 eV
energy without entropy = -846.73064249 energy(sigma->0) = -846.63068983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1681929E-02 (-0.2640333E-03)
number of electron 560.0000324 magnetization
augmentation part 41.6648473 magnetization
Broyden mixing:
rms(total) = 0.11783E-01 rms(broyden)= 0.11660E-01
rms(prec ) = 0.18311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.7935 2.4455 1.3107 1.3107 1.0500 1.0500 0.9033 0.9033 0.7988 0.4206
0.2941 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78123.83076025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72088290
PAW double counting = 82500.19476384 -82103.61787593
entropy T*S EENTRO = 0.15028974
eigenvalues EBANDS = -5216.62685614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58239543 eV
energy without entropy = -846.73268516 energy(sigma->0) = -846.63249201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2292286E-02 (-0.1644644E-03)
number of electron 560.0000323 magnetization
augmentation part 41.6653216 magnetization
Broyden mixing:
rms(total) = 0.71361E-02 rms(broyden)= 0.70896E-02
rms(prec ) = 0.11289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
3.3629 2.5439 1.5412 1.2810 1.2810 1.0657 0.8879 0.8879 0.7741 0.7741
0.4273 0.2940 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78133.10279866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75770892
PAW double counting = 82484.19804660 -82087.60939280
entropy T*S EENTRO = 0.15203845
eigenvalues EBANDS = -5207.40745064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58468771 eV
energy without entropy = -846.73672617 energy(sigma->0) = -846.63536720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3642794E-02 (-0.1590095E-03)
number of electron 560.0000323 magnetization
augmentation part 41.6649852 magnetization
Broyden mixing:
rms(total) = 0.80537E-02 rms(broyden)= 0.80281E-02
rms(prec ) = 0.10680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
3.9092 2.5815 2.0983 1.1007 1.1007 1.0069 0.9917 0.9917 0.8462 0.8462
0.6141 0.4215 0.2940 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78141.83318217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78490148
PAW double counting = 82477.34608374 -82080.75209080
entropy T*S EENTRO = 0.15258706
eigenvalues EBANDS = -5198.71379024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58833051 eV
energy without entropy = -846.74091757 energy(sigma->0) = -846.63919286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2120984E-02 (-0.7832566E-04)
number of electron 560.0000323 magnetization
augmentation part 41.6647004 magnetization
Broyden mixing:
rms(total) = 0.55171E-02 rms(broyden)= 0.54837E-02
rms(prec ) = 0.68054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
4.2939 2.5942 2.1202 1.2045 1.2045 1.0545 0.9894 0.9894 0.8333 0.8035
0.8035 0.5514 0.2940 0.2940 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78145.71208196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79040607
PAW double counting = 82495.99636730 -82099.40519253
entropy T*S EENTRO = 0.15248901
eigenvalues EBANDS = -5194.83959980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59045149 eV
energy without entropy = -846.74294051 energy(sigma->0) = -846.64128116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1480110E-02 (-0.2887167E-04)
number of electron 560.0000323 magnetization
augmentation part 41.6644728 magnetization
Broyden mixing:
rms(total) = 0.31744E-02 rms(broyden)= 0.31640E-02
rms(prec ) = 0.40549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
4.9443 2.6444 2.1123 1.4628 1.4628 1.0738 0.9035 0.9035 0.8343 0.8343
0.8826 0.8826 0.2940 0.2940 0.5388 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78148.08488471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79430251
PAW double counting = 82505.47057123 -82108.88116312
entropy T*S EENTRO = 0.15269832
eigenvalues EBANDS = -5192.47061625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59193160 eV
energy without entropy = -846.74462992 energy(sigma->0) = -846.64283104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1379733E-02 (-0.1134243E-04)
number of electron 560.0000323 magnetization
augmentation part 41.6640194 magnetization
Broyden mixing:
rms(total) = 0.21923E-02 rms(broyden)= 0.21859E-02
rms(prec ) = 0.27599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
5.8082 2.7214 2.4490 1.3799 1.2976 1.2976 0.8973 0.8973 0.9922 0.9922
0.8837 0.7607 0.7607 0.2940 0.2940 0.4220 0.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78150.00878838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79709569
PAW double counting = 82516.32143343 -82119.73512018
entropy T*S EENTRO = 0.15269512
eigenvalues EBANDS = -5190.54778745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59331133 eV
energy without entropy = -846.74600646 energy(sigma->0) = -846.64420971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.6563821E-03 (-0.5425482E-05)
number of electron 560.0000323 magnetization
augmentation part 41.6640102 magnetization
Broyden mixing:
rms(total) = 0.13225E-02 rms(broyden)= 0.13202E-02
rms(prec ) = 0.16763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
6.4152 2.8842 2.4905 1.8373 1.2931 1.2931 0.9378 0.9378 0.9904 0.9904
0.8450 0.8450 0.7440 0.7440 0.2940 0.2940 0.4223 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78150.95168724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79677046
PAW double counting = 82525.50231747 -82128.91768290
entropy T*S EENTRO = 0.15251405
eigenvalues EBANDS = -5189.60335997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59396772 eV
energy without entropy = -846.74648177 energy(sigma->0) = -846.64480573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3570339E-03 (-0.2391210E-05)
number of electron 560.0000323 magnetization
augmentation part 41.6640298 magnetization
Broyden mixing:
rms(total) = 0.82515E-03 rms(broyden)= 0.82187E-03
rms(prec ) = 0.10255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
6.9249 3.0310 2.5067 1.8210 1.4410 1.4410 0.9658 0.9658 0.9981 0.9981
0.8360 0.8360 0.7613 0.7613 0.7251 0.2940 0.2940 0.4222 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78151.37648611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79595894
PAW double counting = 82525.56555785 -82128.98126814
entropy T*S EENTRO = 0.15251206
eigenvalues EBANDS = -5189.17775977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59432475 eV
energy without entropy = -846.74683681 energy(sigma->0) = -846.64516210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1806496E-03 (-0.7967216E-06)
number of electron 560.0000323 magnetization
augmentation part 41.6640234 magnetization
Broyden mixing:
rms(total) = 0.65271E-03 rms(broyden)= 0.65118E-03
rms(prec ) = 0.85249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.3279 3.1782 2.5341 2.1098 1.8878 1.2051 1.2051 1.0878 1.0878 0.9292
0.9292 0.8756 0.8756 0.7514 0.7514 0.7681 0.2940 0.2940 0.4223 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78151.56727077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79554913
PAW double counting = 82524.76338061 -82128.17913662
entropy T*S EENTRO = 0.15245360
eigenvalues EBANDS = -5188.98664177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59450540 eV
energy without entropy = -846.74695900 energy(sigma->0) = -846.64532327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1295053E-03 (-0.9311585E-06)
number of electron 560.0000323 magnetization
augmentation part 41.6640376 magnetization
Broyden mixing:
rms(total) = 0.30872E-03 rms(broyden)= 0.30631E-03
rms(prec ) = 0.38874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
7.7864 3.5637 2.7362 2.4060 1.7002 1.3381 1.3381 0.9136 0.9136 0.9583
0.9583 1.0634 1.0634 0.7598 0.7598 0.2940 0.2940 0.7162 0.7162 0.4223
0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78151.65333070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79571254
PAW double counting = 82522.21186298 -82125.62710795
entropy T*S EENTRO = 0.15240520
eigenvalues EBANDS = -5188.90133739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59463491 eV
energy without entropy = -846.74704011 energy(sigma->0) = -846.64543664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3807228E-04 (-0.4338201E-06)
number of electron 560.0000323 magnetization
augmentation part 41.6640742 magnetization
Broyden mixing:
rms(total) = 0.32760E-03 rms(broyden)= 0.32681E-03
rms(prec ) = 0.38553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
7.7587 3.5888 2.6930 2.3435 2.0656 1.3232 1.3232 1.0449 1.0449 0.9746
0.9746 0.9014 0.9014 0.2940 0.2940 0.7614 0.7614 0.7479 0.7479 0.4223
0.5388 0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78151.65430910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79551946
PAW double counting = 82521.52460205 -82124.93964260
entropy T*S EENTRO = 0.15235436
eigenvalues EBANDS = -5188.90035757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59467298 eV
energy without entropy = -846.74702734 energy(sigma->0) = -846.64545776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7880430E-05 (-0.1830647E-06)
number of electron 560.0000323 magnetization
augmentation part 41.6640742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.70998943
-Hartree energ DENC = -78151.64519220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79559263
PAW double counting = 82521.67276852 -82125.08783886
entropy T*S EENTRO = 0.15232575
eigenvalues EBANDS = -5188.90949711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59468086 eV
energy without entropy = -846.74700661 energy(sigma->0) = -846.64545611
--------------------------------------------------------------------------------------------------------
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 -90.0870 2 -90.1070 3 -90.1482 4 -89.9220 5 -89.9653
6 -90.1049 7 -90.2649 8 -90.0487 9 -90.0628 10 -89.5852
11 -89.9216 12 -90.2051 13 -90.1024 14 -89.9929 15 -90.2101
16 -90.0698 17 -90.9562 18 -89.9259 19 -90.1767 20 -90.0752
21 -90.2450 22 -90.0051 23 -89.9987 24 -90.5229 25 -89.9268
26 -90.3230 27 -90.0868 28 -91.0740 29 -90.6447 30 -90.4060
31 -90.1351 32 -75.4765 33 -76.0631 34 -75.9834 35 -76.0241
36 -76.4709 37 -75.9485 38 -75.9784 39 -75.6454 40 -75.9873
41 -76.1180 42 -76.0086 43 -75.7402 44 -75.9679 45 -76.2339
46 -75.9455 47 -76.4798 48 -75.4593 49 -75.9375 50 -75.9380
51 -75.7810 52 -76.4579 53 -76.0693 54 -75.9948 55 -76.1107
56 -75.9948 57 -76.0771 58 -76.0047 59 -76.1448 60 -75.9402
61 -75.9147 62 -76.3254 63 -75.4655 64 -76.2445 65 -75.9471
66 -76.6949 67 -76.5042 68 -76.1933 69 -75.9502 70 -76.3829
71 -76.0084 72 -76.1931 73 -76.0017 74 -76.3338 75 -76.0076
76 -76.5106 77 -76.0568 78 -76.2100 79 -75.4637 80 -75.8653
81 -75.9299 82 -76.3873 83 -76.5093 84 -75.9795 85 -75.9791
86 -76.7054 87 -76.0187 88 -76.3126 89 -76.0147 90 -76.2260
91 -75.9461 92 -75.9945 93 -75.9558 94 -75.7435 95 -76.2401
96 -76.2160 97 -76.1521 98 -76.1392 99 -75.7237 100 -75.7857
101 -75.9736 102 -38.9564 103 -40.7020 104 -38.9697 105 -40.6811
106 -38.9388 107 -40.7295 108 -38.9573 109 -40.7358 110 -40.2105
111 -40.2055 112 -40.4211 113 -40.0018 114 -39.7460 115 -40.1152
116 -40.3305 117 -39.9232
E-fermi : -2.3065 XC(G=0): -6.1327 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1936 2.00000
2 -21.6768 2.00000
3 -21.6207 2.00000
4 -21.5217 2.00000
5 -21.4909 2.00000
6 -21.3699 2.00000
7 -21.3661 2.00000
8 -21.3472 2.00000
9 -21.3167 2.00000
10 -21.2731 2.00000
11 -21.2658 2.00000
12 -21.2490 2.00000
13 -21.1693 2.00000
14 -21.1106 2.00000
15 -20.9978 2.00000
16 -20.9510 2.00000
17 -20.9169 2.00000
18 -20.9010 2.00000
19 -20.8087 2.00000
20 -20.8037 2.00000
21 -20.7693 2.00000
22 -20.7630 2.00000
23 -20.7501 2.00000
24 -20.6831 2.00000
25 -20.5753 2.00000
26 -20.5141 2.00000
27 -20.4385 2.00000
28 -20.3965 2.00000
29 -20.3345 2.00000
30 -20.3190 2.00000
31 -20.3100 2.00000
32 -20.2750 2.00000
33 -20.2396 2.00000
34 -20.1781 2.00000
35 -20.1638 2.00000
36 -20.1176 2.00000
37 -20.0945 2.00000
38 -20.0675 2.00000
39 -20.0537 2.00000
40 -20.0210 2.00000
41 -19.9867 2.00000
42 -19.9331 2.00000
43 -19.9138 2.00000
44 -19.9122 2.00000
45 -19.8689 2.00000
46 -19.8376 2.00000
47 -19.8224 2.00000
48 -19.7900 2.00000
49 -19.7740 2.00000
50 -19.7324 2.00000
51 -19.7280 2.00000
52 -19.7141 2.00000
53 -19.6999 2.00000
54 -19.6853 2.00000
55 -19.6662 2.00000
56 -19.6629 2.00000
57 -19.6498 2.00000
58 -19.6409 2.00000
59 -19.6372 2.00000
60 -19.6355 2.00000
61 -19.6247 2.00000
62 -19.6182 2.00000
63 -19.6146 2.00000
64 -19.5951 2.00000
65 -19.5808 2.00000
66 -19.5683 2.00000
67 -19.5518 2.00000
68 -19.5482 2.00000
69 -19.5416 2.00000
70 -19.3972 2.00000
71 -11.5232 2.00000
72 -11.0909 2.00000
73 -11.0072 2.00000
74 -10.7614 2.00000
75 -10.7484 2.00000
76 -10.7083 2.00000
77 -10.6908 2.00000
78 -10.6478 2.00000
79 -10.6206 2.00000
80 -10.4755 2.00000
81 -10.3233 2.00000
82 -9.9674 2.00000
83 -9.9523 2.00000
84 -9.8777 2.00000
85 -9.7728 2.00000
86 -9.7587 2.00000
87 -9.7393 2.00000
88 -9.6804 2.00000
89 -9.6654 2.00000
90 -9.5717 2.00000
91 -9.5565 2.00000
92 -9.2411 2.00000
93 -8.9961 2.00000
94 -8.8997 2.00000
95 -8.8594 2.00000
96 -8.7965 2.00000
97 -8.7396 2.00000
98 -8.7147 2.00000
99 -8.6165 2.00000
100 -8.5657 2.00000
101 -8.5370 2.00000
102 -8.4976 2.00000
103 -8.3993 2.00000
104 -8.3446 2.00000
105 -8.2922 2.00000
106 -8.2263 2.00000
107 -8.1591 2.00000
108 -8.1101 2.00000
109 -8.0280 2.00000
110 -8.0190 2.00000
111 -8.0070 2.00000
112 -7.9887 2.00000
113 -7.8949 2.00000
114 -7.8797 2.00000
115 -7.8671 2.00000
116 -7.8262 2.00000
117 -7.8151 2.00000
118 -7.7992 2.00000
119 -7.7376 2.00000
120 -7.7134 2.00000
121 -7.6880 2.00000
122 -7.6416 2.00000
123 -7.6386 2.00000
124 -7.6010 2.00000
125 -7.5520 2.00000
126 -7.5273 2.00000
127 -7.5047 2.00000
128 -7.4749 2.00000
129 -7.4513 2.00000
130 -7.4151 2.00000
131 -7.3935 2.00000
132 -7.3843 2.00000
133 -7.3409 2.00000
134 -7.3284 2.00000
135 -7.3275 2.00000
136 -7.2285 2.00000
137 -7.1860 2.00000
138 -7.1573 2.00000
139 -6.9647 2.00000
140 -6.8633 2.00000
141 -6.7128 2.00000
142 -6.3478 2.00000
143 -6.0533 2.00000
144 -5.8076 2.00000
145 -5.7403 2.00000
146 -5.6625 2.00000
147 -5.6511 2.00000
148 -5.5753 2.00000
149 -5.4905 2.00000
150 -5.4612 2.00000
151 -5.4130 2.00000
152 -5.3995 2.00000
153 -5.3782 2.00000
154 -5.3429 2.00000
155 -5.3288 2.00000
156 -5.2795 2.00000
157 -5.2660 2.00000
158 -5.2641 2.00000
159 -5.2386 2.00000
160 -5.2080 2.00000
161 -5.1857 2.00000
162 -5.1461 2.00000
163 -5.1314 2.00000
164 -5.1207 2.00000
165 -5.1041 2.00000
166 -5.0790 2.00000
167 -5.0234 2.00000
168 -4.9886 2.00000
169 -4.9552 2.00000
170 -4.9237 2.00000
171 -4.9011 2.00000
172 -4.8809 2.00000
173 -4.8717 2.00000
174 -4.8288 2.00000
175 -4.8199 2.00000
176 -4.8024 2.00000
177 -4.7742 2.00000
178 -4.7517 2.00000
179 -4.7040 2.00000
180 -4.6931 2.00000
181 -4.6626 2.00000
182 -4.6393 2.00000
183 -4.6313 2.00000
184 -4.6139 2.00000
185 -4.5773 2.00000
186 -4.5565 2.00000
187 -4.5395 2.00000
188 -4.5327 2.00000
189 -4.5298 2.00000
190 -4.5101 2.00000
191 -4.4884 2.00000
192 -4.4340 2.00000
193 -4.4245 2.00000
194 -4.4091 2.00000
195 -4.3962 2.00000
196 -4.3857 2.00000
197 -4.3377 2.00000
198 -4.3293 2.00000
199 -4.3205 2.00000
200 -4.2671 2.00000
201 -4.2390 2.00000
202 -4.2006 2.00000
203 -4.1743 2.00000
204 -4.1525 2.00000
205 -4.1376 2.00000
206 -4.1218 2.00000
207 -4.1073 2.00000
208 -4.0711 2.00000
209 -4.0574 2.00000
210 -4.0391 2.00000
211 -4.0308 2.00000
212 -4.0074 2.00000
213 -3.9703 2.00000
214 -3.9014 2.00000
215 -3.8740 2.00000
216 -3.8583 2.00000
217 -3.8332 2.00000
218 -3.8039 2.00000
219 -3.7773 2.00000
220 -3.7665 2.00000
221 -3.7574 2.00000
222 -3.7239 2.00000
223 -3.7011 2.00000
224 -3.6789 2.00000
225 -3.6535 2.00000
226 -3.6206 2.00000
227 -3.6079 2.00000
228 -3.5864 2.00000
229 -3.5807 2.00000
230 -3.5672 2.00000
231 -3.5565 2.00000
232 -3.5465 2.00000
233 -3.5321 2.00000
234 -3.4819 2.00000
235 -3.4695 2.00000
236 -3.4196 2.00000
237 -3.4081 2.00000
238 -3.3991 2.00000
239 -3.3723 2.00000
240 -3.3636 2.00000
241 -3.3549 2.00000
242 -3.3092 2.00000
243 -3.2940 2.00000
244 -3.2710 2.00000
245 -3.2451 2.00000
246 -3.2123 2.00000
247 -3.1849 2.00000
248 -3.1606 2.00000
249 -3.1511 2.00000
250 -3.1444 2.00000
251 -3.1192 2.00000
252 -3.1046 2.00000
253 -3.0794 2.00000
254 -3.0410 2.00000
255 -3.0207 2.00001
256 -2.9989 2.00001
257 -2.9912 2.00001
258 -2.9601 2.00004
259 -2.9575 2.00004
260 -2.9396 2.00007
261 -2.9285 2.00010
262 -2.8974 2.00024
263 -2.8787 2.00040
264 -2.8524 2.00078
265 -2.8449 2.00094
266 -2.7987 2.00275
267 -2.7496 2.00750
268 -2.7240 2.01192
269 -2.6926 2.01989
270 -2.6571 2.03260
271 -2.6536 2.03404
272 -2.6010 2.05773
273 -2.5543 2.07085
274 -2.5476 2.07080
275 -2.5053 2.04901
276 -2.4894 2.02766
277 -2.4575 1.95514
278 -2.4308 1.85902
279 -2.4039 1.72572
280 -2.3964 1.68245
281 2.6961 -0.00000
282 3.1082 0.00000
283 3.6530 0.00000
284 4.0424 0.00000
285 4.3634 0.00000
286 4.3813 0.00000
287 4.4735 0.00000
288 4.5738 0.00000
289 4.6610 0.00000
290 4.8503 0.00000
291 4.9905 0.00000
292 5.0736 0.00000
293 5.1025 0.00000
294 5.2501 0.00000
295 5.2951 0.00000
296 5.3486 0.00000
297 5.3950 0.00000
298 5.4569 0.00000
299 5.5127 0.00000
300 5.5496 0.00000
301 5.5793 0.00000
302 5.7330 0.00000
303 5.7854 0.00000
304 5.8253 0.00000
305 5.8872 0.00000
306 5.9597 0.00000
307 6.0327 0.00000
308 6.1290 0.00000
309 6.1438 0.00000
310 6.2346 0.00000
311 6.2437 0.00000
312 6.2783 0.00000
313 6.3318 0.00000
314 6.3811 0.00000
315 6.4255 0.00000
316 6.4411 0.00000
317 6.4775 0.00000
318 6.4978 0.00000
319 6.5501 0.00000
320 6.5706 0.00000
321 6.6198 0.00000
322 6.6324 0.00000
323 6.6394 0.00000
324 6.7130 0.00000
325 6.7318 0.00000
326 6.7848 0.00000
327 6.7976 0.00000
328 6.8222 0.00000
329 6.8574 0.00000
330 6.8940 0.00000
331 6.9202 0.00000
332 6.9454 0.00000
333 6.9587 0.00000
334 7.0120 0.00000
335 7.0246 0.00000
336 7.0770 0.00000
337 7.1081 0.00000
338 7.1217 0.00000
339 7.1497 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1744 2.00000
2 -21.7159 2.00000
3 -21.5823 2.00000
4 -21.5266 2.00000
5 -21.4576 2.00000
6 -21.4411 2.00000
7 -21.4003 2.00000
8 -21.3350 2.00000
9 -21.2662 2.00000
10 -21.2585 2.00000
11 -21.2332 2.00000
12 -21.1875 2.00000
13 -21.1484 2.00000
14 -21.1354 2.00000
15 -21.1199 2.00000
16 -21.0778 2.00000
17 -21.0170 2.00000
18 -20.9646 2.00000
19 -20.7952 2.00000
20 -20.7720 2.00000
21 -20.7388 2.00000
22 -20.7152 2.00000
23 -20.6524 2.00000
24 -20.6161 2.00000
25 -20.4928 2.00000
26 -20.4741 2.00000
27 -20.4468 2.00000
28 -20.4231 2.00000
29 -20.4068 2.00000
30 -20.3645 2.00000
31 -20.2696 2.00000
32 -20.2353 2.00000
33 -20.1800 2.00000
34 -20.1756 2.00000
35 -20.1524 2.00000
36 -20.1446 2.00000
37 -20.1167 2.00000
38 -20.0596 2.00000
39 -20.0253 2.00000
40 -20.0089 2.00000
41 -19.9684 2.00000
42 -19.9305 2.00000
43 -19.9055 2.00000
44 -19.8834 2.00000
45 -19.8581 2.00000
46 -19.8434 2.00000
47 -19.8204 2.00000
48 -19.8105 2.00000
49 -19.7749 2.00000
50 -19.7586 2.00000
51 -19.7496 2.00000
52 -19.7185 2.00000
53 -19.7031 2.00000
54 -19.6998 2.00000
55 -19.6837 2.00000
56 -19.6627 2.00000
57 -19.6550 2.00000
58 -19.6462 2.00000
59 -19.6452 2.00000
60 -19.6371 2.00000
61 -19.6331 2.00000
62 -19.6289 2.00000
63 -19.6237 2.00000
64 -19.6074 2.00000
65 -19.5939 2.00000
66 -19.5692 2.00000
67 -19.5506 2.00000
68 -19.5484 2.00000
69 -19.5461 2.00000
70 -19.3941 2.00000
71 -11.2934 2.00000
72 -11.2019 2.00000
73 -10.9946 2.00000
74 -10.8949 2.00000
75 -10.8433 2.00000
76 -10.6798 2.00000
77 -10.5229 2.00000
78 -10.4899 2.00000
79 -10.4454 2.00000
80 -10.4059 2.00000
81 -10.3742 2.00000
82 -10.3319 2.00000
83 -10.2879 2.00000
84 -10.1724 2.00000
85 -9.8478 2.00000
86 -9.7932 2.00000
87 -9.7776 2.00000
88 -9.6629 2.00000
89 -9.3058 2.00000
90 -9.1573 2.00000
91 -9.1289 2.00000
92 -9.0545 2.00000
93 -9.0525 2.00000
94 -9.0196 2.00000
95 -8.9962 2.00000
96 -8.9146 2.00000
97 -8.8858 2.00000
98 -8.7858 2.00000
99 -8.7322 2.00000
100 -8.6855 2.00000
101 -8.5570 2.00000
102 -8.5023 2.00000
103 -8.3768 2.00000
104 -8.3400 2.00000
105 -8.2569 2.00000
106 -8.2180 2.00000
107 -8.1378 2.00000
108 -8.0757 2.00000
109 -8.0441 2.00000
110 -8.0162 2.00000
111 -8.0147 2.00000
112 -8.0047 2.00000
113 -7.9301 2.00000
114 -7.8646 2.00000
115 -7.8359 2.00000
116 -7.8182 2.00000
117 -7.8056 2.00000
118 -7.7656 2.00000
119 -7.7384 2.00000
120 -7.6948 2.00000
121 -7.6620 2.00000
122 -7.5964 2.00000
123 -7.5941 2.00000
124 -7.5525 2.00000
125 -7.5465 2.00000
126 -7.5277 2.00000
127 -7.5040 2.00000
128 -7.4814 2.00000
129 -7.4568 2.00000
130 -7.4393 2.00000
131 -7.4044 2.00000
132 -7.3839 2.00000
133 -7.3691 2.00000
134 -7.3411 2.00000
135 -7.3338 2.00000
136 -7.2778 2.00000
137 -7.2437 2.00000
138 -7.1955 2.00000
139 -6.9220 2.00000
140 -6.8593 2.00000
141 -6.6980 2.00000
142 -6.3967 2.00000
143 -5.9808 2.00000
144 -5.8451 2.00000
145 -5.7144 2.00000
146 -5.6941 2.00000
147 -5.6904 2.00000
148 -5.5667 2.00000
149 -5.5414 2.00000
150 -5.4402 2.00000
151 -5.4349 2.00000
152 -5.4041 2.00000
153 -5.3764 2.00000
154 -5.3534 2.00000
155 -5.3014 2.00000
156 -5.2690 2.00000
157 -5.2141 2.00000
158 -5.2112 2.00000
159 -5.1864 2.00000
160 -5.1766 2.00000
161 -5.1569 2.00000
162 -5.1265 2.00000
163 -5.1130 2.00000
164 -5.0787 2.00000
165 -5.0620 2.00000
166 -5.0582 2.00000
167 -5.0330 2.00000
168 -5.0111 2.00000
169 -4.9688 2.00000
170 -4.9567 2.00000
171 -4.9322 2.00000
172 -4.9164 2.00000
173 -4.9087 2.00000
174 -4.8873 2.00000
175 -4.8721 2.00000
176 -4.8289 2.00000
177 -4.8215 2.00000
178 -4.7473 2.00000
179 -4.7303 2.00000
180 -4.7034 2.00000
181 -4.6874 2.00000
182 -4.6561 2.00000
183 -4.6188 2.00000
184 -4.5995 2.00000
185 -4.5837 2.00000
186 -4.5554 2.00000
187 -4.5504 2.00000
188 -4.5210 2.00000
189 -4.5043 2.00000
190 -4.4663 2.00000
191 -4.4605 2.00000
192 -4.4367 2.00000
193 -4.4166 2.00000
194 -4.3923 2.00000
195 -4.3809 2.00000
196 -4.3621 2.00000
197 -4.3209 2.00000
198 -4.2772 2.00000
199 -4.2682 2.00000
200 -4.2618 2.00000
201 -4.2397 2.00000
202 -4.1980 2.00000
203 -4.1679 2.00000
204 -4.1246 2.00000
205 -4.1079 2.00000
206 -4.0823 2.00000
207 -4.0762 2.00000
208 -4.0354 2.00000
209 -4.0295 2.00000
210 -4.0039 2.00000
211 -3.9873 2.00000
212 -3.9583 2.00000
213 -3.9506 2.00000
214 -3.9394 2.00000
215 -3.9200 2.00000
216 -3.8911 2.00000
217 -3.8658 2.00000
218 -3.8400 2.00000
219 -3.7996 2.00000
220 -3.7894 2.00000
221 -3.7748 2.00000
222 -3.7446 2.00000
223 -3.7331 2.00000
224 -3.7133 2.00000
225 -3.7018 2.00000
226 -3.6649 2.00000
227 -3.6580 2.00000
228 -3.6232 2.00000
229 -3.6075 2.00000
230 -3.5932 2.00000
231 -3.5658 2.00000
232 -3.5585 2.00000
233 -3.5473 2.00000
234 -3.5049 2.00000
235 -3.4924 2.00000
236 -3.4503 2.00000
237 -3.4319 2.00000
238 -3.4148 2.00000
239 -3.3923 2.00000
240 -3.3804 2.00000
241 -3.3309 2.00000
242 -3.2810 2.00000
243 -3.2514 2.00000
244 -3.2396 2.00000
245 -3.2327 2.00000
246 -3.1983 2.00000
247 -3.1643 2.00000
248 -3.1563 2.00000
249 -3.1454 2.00000
250 -3.1315 2.00000
251 -3.0957 2.00000
252 -3.0705 2.00000
253 -3.0522 2.00000
254 -3.0440 2.00000
255 -3.0146 2.00001
256 -2.9930 2.00001
257 -2.9758 2.00002
258 -2.9673 2.00003
259 -2.9377 2.00008
260 -2.9173 2.00014
261 -2.9110 2.00016
262 -2.8816 2.00037
263 -2.8629 2.00060
264 -2.8351 2.00119
265 -2.8105 2.00212
266 -2.7981 2.00279
267 -2.7586 2.00631
268 -2.7147 2.01398
269 -2.7074 2.01575
270 -2.6869 2.02166
271 -2.6072 2.05499
272 -2.5981 2.05893
273 -2.5817 2.06523
274 -2.5528 2.07090
275 -2.5251 2.06455
276 -2.4931 2.03346
277 -2.4909 2.03008
278 -2.4656 1.97781
279 -2.4481 1.92529
280 -2.4142 1.78083
281 2.9611 -0.00000
282 3.5207 0.00000
283 3.6063 0.00000
284 3.7892 0.00000
285 4.0435 0.00000
286 4.2259 0.00000
287 4.4498 0.00000
288 4.6489 0.00000
289 4.7030 0.00000
290 4.7293 0.00000
291 4.7797 0.00000
292 4.8899 0.00000
293 5.0564 0.00000
294 5.1155 0.00000
295 5.1795 0.00000
296 5.3018 0.00000
297 5.4750 0.00000
298 5.5706 0.00000
299 5.6364 0.00000
300 5.6480 0.00000
301 5.7646 0.00000
302 5.7942 0.00000
303 5.8354 0.00000
304 5.9198 0.00000
305 5.9660 0.00000
306 5.9956 0.00000
307 6.0425 0.00000
308 6.1192 0.00000
309 6.1832 0.00000
310 6.2188 0.00000
311 6.2222 0.00000
312 6.2513 0.00000
313 6.2934 0.00000
314 6.3488 0.00000
315 6.4313 0.00000
316 6.4621 0.00000
317 6.4851 0.00000
318 6.5536 0.00000
319 6.5980 0.00000
320 6.6179 0.00000
321 6.6692 0.00000
322 6.6918 0.00000
323 6.7028 0.00000
324 6.7575 0.00000
325 6.7718 0.00000
326 6.8010 0.00000
327 6.8297 0.00000
328 6.8538 0.00000
329 6.8751 0.00000
330 6.9044 0.00000
331 6.9308 0.00000
332 6.9442 0.00000
333 6.9765 0.00000
334 6.9895 0.00000
335 7.0208 0.00000
336 7.0392 0.00000
337 7.0631 0.00000
338 7.1190 0.00000
339 7.1528 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1815 2.00000
2 -21.6621 2.00000
3 -21.5760 2.00000
4 -21.5374 2.00000
5 -21.4919 2.00000
6 -21.4515 2.00000
7 -21.4314 2.00000
8 -21.2948 2.00000
9 -21.2367 2.00000
10 -21.2307 2.00000
11 -21.2193 2.00000
12 -21.2126 2.00000
13 -21.1848 2.00000
14 -21.1221 2.00000
15 -21.1105 2.00000
16 -21.1071 2.00000
17 -21.0942 2.00000
18 -20.9097 2.00000
19 -20.8272 2.00000
20 -20.7999 2.00000
21 -20.7556 2.00000
22 -20.6599 2.00000
23 -20.6357 2.00000
24 -20.5516 2.00000
25 -20.5063 2.00000
26 -20.4777 2.00000
27 -20.4555 2.00000
28 -20.4192 2.00000
29 -20.4003 2.00000
30 -20.3804 2.00000
31 -20.2976 2.00000
32 -20.2224 2.00000
33 -20.1986 2.00000
34 -20.1967 2.00000
35 -20.1910 2.00000
36 -20.1583 2.00000
37 -20.0873 2.00000
38 -20.0460 2.00000
39 -20.0203 2.00000
40 -19.9793 2.00000
41 -19.9613 2.00000
42 -19.9136 2.00000
43 -19.9095 2.00000
44 -19.8833 2.00000
45 -19.8709 2.00000
46 -19.8377 2.00000
47 -19.8097 2.00000
48 -19.7968 2.00000
49 -19.7641 2.00000
50 -19.7452 2.00000
51 -19.7224 2.00000
52 -19.7107 2.00000
53 -19.7025 2.00000
54 -19.6966 2.00000
55 -19.6722 2.00000
56 -19.6626 2.00000
57 -19.6587 2.00000
58 -19.6565 2.00000
59 -19.6468 2.00000
60 -19.6382 2.00000
61 -19.6186 2.00000
62 -19.6130 2.00000
63 -19.6077 2.00000
64 -19.6053 2.00000
65 -19.6029 2.00000
66 -19.5956 2.00000
67 -19.5929 2.00000
68 -19.5853 2.00000
69 -19.5636 2.00000
70 -19.3936 2.00000
71 -11.3205 2.00000
72 -11.2579 2.00000
73 -11.0309 2.00000
74 -10.9098 2.00000
75 -10.7084 2.00000
76 -10.6353 2.00000
77 -10.5329 2.00000
78 -10.4455 2.00000
79 -10.4163 2.00000
80 -10.3648 2.00000
81 -10.3575 2.00000
82 -10.3469 2.00000
83 -10.3051 2.00000
84 -10.2477 2.00000
85 -9.9140 2.00000
86 -9.8969 2.00000
87 -9.6810 2.00000
88 -9.6418 2.00000
89 -9.2722 2.00000
90 -9.1324 2.00000
91 -9.1231 2.00000
92 -9.0759 2.00000
93 -9.0382 2.00000
94 -9.0310 2.00000
95 -8.9756 2.00000
96 -8.9665 2.00000
97 -8.9074 2.00000
98 -8.7169 2.00000
99 -8.6362 2.00000
100 -8.4944 2.00000
101 -8.4530 2.00000
102 -8.4319 2.00000
103 -8.4168 2.00000
104 -8.3881 2.00000
105 -8.3658 2.00000
106 -8.2749 2.00000
107 -8.2635 2.00000
108 -8.2296 2.00000
109 -8.2035 2.00000
110 -8.0819 2.00000
111 -8.0054 2.00000
112 -7.9570 2.00000
113 -7.9343 2.00000
114 -7.8710 2.00000
115 -7.8386 2.00000
116 -7.8123 2.00000
117 -7.7830 2.00000
118 -7.7751 2.00000
119 -7.7175 2.00000
120 -7.6641 2.00000
121 -7.6407 2.00000
122 -7.6184 2.00000
123 -7.5849 2.00000
124 -7.5604 2.00000
125 -7.5551 2.00000
126 -7.5321 2.00000
127 -7.5246 2.00000
128 -7.5076 2.00000
129 -7.4588 2.00000
130 -7.4377 2.00000
131 -7.4153 2.00000
132 -7.3953 2.00000
133 -7.3892 2.00000
134 -7.3276 2.00000
135 -7.2856 2.00000
136 -7.2739 2.00000
137 -7.2370 2.00000
138 -7.1646 2.00000
139 -6.9628 2.00000
140 -6.8571 2.00000
141 -6.7183 2.00000
142 -6.3435 2.00000
143 -6.0084 2.00000
144 -5.8200 2.00000
145 -5.6684 2.00000
146 -5.6222 2.00000
147 -5.5102 2.00000
148 -5.4940 2.00000
149 -5.4862 2.00000
150 -5.4508 2.00000
151 -5.4118 2.00000
152 -5.4035 2.00000
153 -5.3793 2.00000
154 -5.3695 2.00000
155 -5.3469 2.00000
156 -5.3182 2.00000
157 -5.3012 2.00000
158 -5.2869 2.00000
159 -5.2211 2.00000
160 -5.2049 2.00000
161 -5.1773 2.00000
162 -5.1434 2.00000
163 -5.0936 2.00000
164 -5.0715 2.00000
165 -5.0417 2.00000
166 -5.0321 2.00000
167 -5.0157 2.00000
168 -4.9925 2.00000
169 -4.9494 2.00000
170 -4.9416 2.00000
171 -4.9233 2.00000
172 -4.9029 2.00000
173 -4.8917 2.00000
174 -4.8827 2.00000
175 -4.8218 2.00000
176 -4.7944 2.00000
177 -4.7755 2.00000
178 -4.7413 2.00000
179 -4.7349 2.00000
180 -4.7079 2.00000
181 -4.6869 2.00000
182 -4.6705 2.00000
183 -4.6422 2.00000
184 -4.6340 2.00000
185 -4.5998 2.00000
186 -4.5918 2.00000
187 -4.5744 2.00000
188 -4.5604 2.00000
189 -4.5341 2.00000
190 -4.5150 2.00000
191 -4.4858 2.00000
192 -4.4530 2.00000
193 -4.4285 2.00000
194 -4.4017 2.00000
195 -4.3906 2.00000
196 -4.3660 2.00000
197 -4.3325 2.00000
198 -4.3193 2.00000
199 -4.2770 2.00000
200 -4.2525 2.00000
201 -4.2070 2.00000
202 -4.1789 2.00000
203 -4.1389 2.00000
204 -4.1249 2.00000
205 -4.0921 2.00000
206 -4.0713 2.00000
207 -4.0695 2.00000
208 -4.0449 2.00000
209 -4.0365 2.00000
210 -4.0179 2.00000
211 -3.9995 2.00000
212 -3.9598 2.00000
213 -3.9367 2.00000
214 -3.9227 2.00000
215 -3.9122 2.00000
216 -3.9002 2.00000
217 -3.8497 2.00000
218 -3.8419 2.00000
219 -3.8216 2.00000
220 -3.7912 2.00000
221 -3.7660 2.00000
222 -3.7460 2.00000
223 -3.7373 2.00000
224 -3.7232 2.00000
225 -3.6703 2.00000
226 -3.6628 2.00000
227 -3.6613 2.00000
228 -3.6171 2.00000
229 -3.5924 2.00000
230 -3.5833 2.00000
231 -3.5435 2.00000
232 -3.5413 2.00000
233 -3.5213 2.00000
234 -3.4955 2.00000
235 -3.4454 2.00000
236 -3.4361 2.00000
237 -3.4218 2.00000
238 -3.4075 2.00000
239 -3.3443 2.00000
240 -3.3331 2.00000
241 -3.2989 2.00000
242 -3.2752 2.00000
243 -3.2537 2.00000
244 -3.2355 2.00000
245 -3.2086 2.00000
246 -3.1965 2.00000
247 -3.1865 2.00000
248 -3.1777 2.00000
249 -3.1466 2.00000
250 -3.1345 2.00000
251 -3.1286 2.00000
252 -3.1052 2.00000
253 -3.0850 2.00000
254 -3.0642 2.00000
255 -3.0474 2.00000
256 -3.0389 2.00000
257 -3.0029 2.00001
258 -2.9795 2.00002
259 -2.9632 2.00004
260 -2.9436 2.00006
261 -2.9020 2.00021
262 -2.8854 2.00033
263 -2.8630 2.00060
264 -2.8494 2.00084
265 -2.8151 2.00191
266 -2.7957 2.00294
267 -2.7750 2.00455
268 -2.7357 2.00969
269 -2.7156 2.01375
270 -2.6693 2.02780
271 -2.6184 2.04986
272 -2.6054 2.05578
273 -2.5995 2.05834
274 -2.5440 2.07047
275 -2.5217 2.06265
276 -2.5068 2.05062
277 -2.4532 1.94203
278 -2.4307 1.85851
279 -2.4279 1.84616
280 -2.4169 1.79461
281 3.1869 0.00000
282 3.3638 0.00000
283 3.5829 0.00000
284 3.6022 0.00000
285 4.0978 0.00000
286 4.2264 0.00000
287 4.3712 0.00000
288 4.6189 0.00000
289 4.6624 0.00000
290 4.7047 0.00000
291 4.8722 0.00000
292 4.8936 0.00000
293 5.1007 0.00000
294 5.1602 0.00000
295 5.2898 0.00000
296 5.3525 0.00000
297 5.5102 0.00000
298 5.5905 0.00000
299 5.6461 0.00000
300 5.6676 0.00000
301 5.7310 0.00000
302 5.7414 0.00000
303 5.7867 0.00000
304 5.8412 0.00000
305 5.9060 0.00000
306 5.9605 0.00000
307 5.9929 0.00000
308 6.0767 0.00000
309 6.1530 0.00000
310 6.1900 0.00000
311 6.2620 0.00000
312 6.2746 0.00000
313 6.2971 0.00000
314 6.4130 0.00000
315 6.4434 0.00000
316 6.4813 0.00000
317 6.5025 0.00000
318 6.5186 0.00000
319 6.5498 0.00000
320 6.5770 0.00000
321 6.6527 0.00000
322 6.6797 0.00000
323 6.6899 0.00000
324 6.7367 0.00000
325 6.7743 0.00000
326 6.7882 0.00000
327 6.8519 0.00000
328 6.8805 0.00000
329 6.9123 0.00000
330 6.9278 0.00000
331 6.9571 0.00000
332 6.9770 0.00000
333 7.0147 0.00000
334 7.0227 0.00000
335 7.0612 0.00000
336 7.1042 0.00000
337 7.1114 0.00000
338 7.1475 0.00000
339 7.1694 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1636 2.00000
2 -21.6821 2.00000
3 -21.5461 2.00000
4 -21.5043 2.00000
5 -21.4576 2.00000
6 -21.4256 2.00000
7 -21.4050 2.00000
8 -21.3800 2.00000
9 -21.3729 2.00000
10 -21.3350 2.00000
11 -21.2811 2.00000
12 -21.2161 2.00000
13 -21.1638 2.00000
14 -21.0938 2.00000
15 -21.0767 2.00000
16 -21.0438 2.00000
17 -20.9420 2.00000
18 -20.9163 2.00000
19 -20.8894 2.00000
20 -20.7995 2.00000
21 -20.7587 2.00000
22 -20.7387 2.00000
23 -20.6563 2.00000
24 -20.5734 2.00000
25 -20.5346 2.00000
26 -20.5031 2.00000
27 -20.4339 2.00000
28 -20.3943 2.00000
29 -20.3338 2.00000
30 -20.3023 2.00000
31 -20.2678 2.00000
32 -20.2167 2.00000
33 -20.1970 2.00000
34 -20.1716 2.00000
35 -20.1358 2.00000
36 -20.0865 2.00000
37 -20.0327 2.00000
38 -20.0160 2.00000
39 -20.0060 2.00000
40 -20.0001 2.00000
41 -19.9901 2.00000
42 -19.9732 2.00000
43 -19.9269 2.00000
44 -19.9206 2.00000
45 -19.8693 2.00000
46 -19.8285 2.00000
47 -19.8223 2.00000
48 -19.8027 2.00000
49 -19.7773 2.00000
50 -19.7730 2.00000
51 -19.7377 2.00000
52 -19.7108 2.00000
53 -19.7033 2.00000
54 -19.7000 2.00000
55 -19.6784 2.00000
56 -19.6690 2.00000
57 -19.6627 2.00000
58 -19.6475 2.00000
59 -19.6457 2.00000
60 -19.6379 2.00000
61 -19.6364 2.00000
62 -19.6257 2.00000
63 -19.6184 2.00000
64 -19.6109 2.00000
65 -19.6001 2.00000
66 -19.5974 2.00000
67 -19.5933 2.00000
68 -19.5889 2.00000
69 -19.5798 2.00000
70 -19.3891 2.00000
71 -11.1538 2.00000
72 -11.0157 2.00000
73 -10.9509 2.00000
74 -10.9251 2.00000
75 -10.8973 2.00000
76 -10.7348 2.00000
77 -10.6831 2.00000
78 -10.6302 2.00000
79 -10.5766 2.00000
80 -10.5410 2.00000
81 -10.3446 2.00000
82 -10.2075 2.00000
83 -10.1856 2.00000
84 -10.1499 2.00000
85 -9.8144 2.00000
86 -9.7665 2.00000
87 -9.7212 2.00000
88 -9.5839 2.00000
89 -9.3661 2.00000
90 -9.2882 2.00000
91 -9.2330 2.00000
92 -9.1260 2.00000
93 -9.0230 2.00000
94 -8.9509 2.00000
95 -8.9217 2.00000
96 -8.8191 2.00000
97 -8.7487 2.00000
98 -8.6207 2.00000
99 -8.6182 2.00000
100 -8.6027 2.00000
101 -8.5611 2.00000
102 -8.4465 2.00000
103 -8.4378 2.00000
104 -8.4173 2.00000
105 -8.3609 2.00000
106 -8.3254 2.00000
107 -8.2935 2.00000
108 -8.2653 2.00000
109 -8.2309 2.00000
110 -8.0879 2.00000
111 -8.0006 2.00000
112 -7.9656 2.00000
113 -7.9020 2.00000
114 -7.8968 2.00000
115 -7.7577 2.00000
116 -7.7478 2.00000
117 -7.7449 2.00000
118 -7.7178 2.00000
119 -7.7081 2.00000
120 -7.6747 2.00000
121 -7.6541 2.00000
122 -7.6268 2.00000
123 -7.6118 2.00000
124 -7.5804 2.00000
125 -7.5467 2.00000
126 -7.5148 2.00000
127 -7.5001 2.00000
128 -7.4902 2.00000
129 -7.4761 2.00000
130 -7.4595 2.00000
131 -7.4400 2.00000
132 -7.4081 2.00000
133 -7.3749 2.00000
134 -7.3608 2.00000
135 -7.3079 2.00000
136 -7.2976 2.00000
137 -7.2694 2.00000
138 -7.1822 2.00000
139 -6.9085 2.00000
140 -6.8534 2.00000
141 -6.7162 2.00000
142 -6.3984 2.00000
143 -5.9535 2.00000
144 -5.8356 2.00000
145 -5.6559 2.00000
146 -5.6207 2.00000
147 -5.5566 2.00000
148 -5.5486 2.00000
149 -5.5289 2.00000
150 -5.4479 2.00000
151 -5.4271 2.00000
152 -5.3716 2.00000
153 -5.3660 2.00000
154 -5.3258 2.00000
155 -5.2998 2.00000
156 -5.2834 2.00000
157 -5.2667 2.00000
158 -5.2289 2.00000
159 -5.2062 2.00000
160 -5.1845 2.00000
161 -5.1558 2.00000
162 -5.1317 2.00000
163 -5.1118 2.00000
164 -5.0809 2.00000
165 -5.0783 2.00000
166 -5.0510 2.00000
167 -5.0396 2.00000
168 -4.9957 2.00000
169 -4.9949 2.00000
170 -4.9583 2.00000
171 -4.9531 2.00000
172 -4.9148 2.00000
173 -4.8761 2.00000
174 -4.8550 2.00000
175 -4.8231 2.00000
176 -4.8114 2.00000
177 -4.7569 2.00000
178 -4.7487 2.00000
179 -4.7408 2.00000
180 -4.7070 2.00000
181 -4.6758 2.00000
182 -4.6671 2.00000
183 -4.6622 2.00000
184 -4.6448 2.00000
185 -4.6249 2.00000
186 -4.6100 2.00000
187 -4.5880 2.00000
188 -4.5629 2.00000
189 -4.5375 2.00000
190 -4.4987 2.00000
191 -4.4828 2.00000
192 -4.4567 2.00000
193 -4.4195 2.00000
194 -4.4026 2.00000
195 -4.3804 2.00000
196 -4.3203 2.00000
197 -4.2981 2.00000
198 -4.2724 2.00000
199 -4.2486 2.00000
200 -4.1926 2.00000
201 -4.1829 2.00000
202 -4.1490 2.00000
203 -4.1258 2.00000
204 -4.1152 2.00000
205 -4.1079 2.00000
206 -4.0807 2.00000
207 -4.0615 2.00000
208 -4.0436 2.00000
209 -4.0320 2.00000
210 -4.0046 2.00000
211 -3.9911 2.00000
212 -3.9691 2.00000
213 -3.9204 2.00000
214 -3.9052 2.00000
215 -3.8837 2.00000
216 -3.8609 2.00000
217 -3.8586 2.00000
218 -3.8493 2.00000
219 -3.8060 2.00000
220 -3.7955 2.00000
221 -3.7670 2.00000
222 -3.7591 2.00000
223 -3.7409 2.00000
224 -3.7325 2.00000
225 -3.7194 2.00000
226 -3.6871 2.00000
227 -3.6720 2.00000
228 -3.6590 2.00000
229 -3.6472 2.00000
230 -3.6349 2.00000
231 -3.6155 2.00000
232 -3.5626 2.00000
233 -3.5559 2.00000
234 -3.5123 2.00000
235 -3.4662 2.00000
236 -3.4608 2.00000
237 -3.4304 2.00000
238 -3.4169 2.00000
239 -3.3844 2.00000
240 -3.3453 2.00000
241 -3.3217 2.00000
242 -3.2982 2.00000
243 -3.2761 2.00000
244 -3.2653 2.00000
245 -3.2472 2.00000
246 -3.1825 2.00000
247 -3.1601 2.00000
248 -3.1557 2.00000
249 -3.1315 2.00000
250 -3.1184 2.00000
251 -3.0796 2.00000
252 -3.0508 2.00000
253 -3.0384 2.00000
254 -3.0151 2.00001
255 -2.9931 2.00001
256 -2.9818 2.00002
257 -2.9720 2.00003
258 -2.9542 2.00005
259 -2.9315 2.00009
260 -2.9297 2.00010
261 -2.8976 2.00024
262 -2.8850 2.00034
263 -2.8686 2.00052
264 -2.8550 2.00073
265 -2.8179 2.00179
266 -2.8061 2.00234
267 -2.7864 2.00358
268 -2.7312 2.01051
269 -2.7134 2.01428
270 -2.6876 2.02142
271 -2.6217 2.04837
272 -2.5771 2.06668
273 -2.5737 2.06765
274 -2.5445 2.07053
275 -2.5326 2.06783
276 -2.5204 2.06187
277 -2.4965 2.03829
278 -2.4881 2.02545
279 -2.4737 1.99751
280 -2.4440 1.91097
281 3.3866 0.00000
282 3.5958 0.00000
283 3.9030 0.00000
284 3.9765 0.00000
285 4.0070 0.00000
286 4.0402 0.00000
287 4.1623 0.00000
288 4.2545 0.00000
289 4.5201 0.00000
290 4.5926 0.00000
291 4.7281 0.00000
292 4.7572 0.00000
293 4.8798 0.00000
294 5.0441 0.00000
295 5.2199 0.00000
296 5.2878 0.00000
297 5.3029 0.00000
298 5.4090 0.00000
299 5.4495 0.00000
300 5.5655 0.00000
301 5.6383 0.00000
302 5.7173 0.00000
303 5.8933 0.00000
304 6.0058 0.00000
305 6.0627 0.00000
306 6.1413 0.00000
307 6.1672 0.00000
308 6.2367 0.00000
309 6.3048 0.00000
310 6.3102 0.00000
311 6.3793 0.00000
312 6.4190 0.00000
313 6.4461 0.00000
314 6.4828 0.00000
315 6.5071 0.00000
316 6.5647 0.00000
317 6.5915 0.00000
318 6.6320 0.00000
319 6.6618 0.00000
320 6.6758 0.00000
321 6.7109 0.00000
322 6.7724 0.00000
323 6.7892 0.00000
324 6.8233 0.00000
325 6.8447 0.00000
326 6.8710 0.00000
327 6.8795 0.00000
328 6.9033 0.00000
329 6.9330 0.00000
330 6.9454 0.00000
331 6.9845 0.00000
332 7.0078 0.00000
333 7.0100 0.00000
334 7.0243 0.00000
335 7.0390 0.00000
336 7.0728 0.00000
337 7.1151 0.00000
338 7.1292 0.00000
339 7.1524 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
19.184 26.770 -0.001 -0.000 -0.001 -0.002 -0.000 -0.001
26.770 37.361 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
-0.001 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.002 -0.003 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.001 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.001 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.353 -7.075 0.207 0.024 0.073 -0.084 -0.011 -0.031
-7.075 3.879 -0.124 -0.016 -0.042 0.049 0.007 0.019
0.207 -0.124 5.979 0.056 -0.115 -1.969 -0.015 0.044
0.024 -0.016 0.056 6.435 0.021 -0.015 -2.145 -0.009
0.073 -0.042 -0.115 0.021 5.968 0.044 -0.009 -1.961
-0.084 0.049 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.145 -0.009 0.005 0.735 0.003
-0.031 0.019 0.044 -0.009 -1.961 -0.017 0.003 0.664
------------------------ 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 57538.03189 57664.96239-69064.47334 34.86499 287.44108 -222.95799
Hartree 67668.29952 67402.95040-56919.64225 39.00245 278.69369 -107.45181
E(xc) -2611.22601 -2609.17190 -2610.93043 0.90120 -0.08017 -0.52599
Local ************************118092.31198 -48.63272 -567.48640 290.02161
n-local -801.90085 -794.38333 -777.98350 -8.67285 -0.99451 -1.97544
augment 337.10160 330.77898 328.78993 -0.51205 0.24041 2.72056
Kinetic 10562.32454 10460.68383 10427.09320 -10.38308 2.35766 41.32360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4405449 -25.4713043 -41.2371972 6.5679460 0.1717560 1.1545315
in kB -11.1209233 -18.3454939 -29.7007464 4.7305081 0.1237058 0.8315417
external PRESSURE = -19.7223879 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
-----------------------------------------------------------------------------------------------
0.440E+01 0.104E+02 0.739E+02 -.403E+01 -.972E+01 -.739E+02 -.418E+00 -.648E+00 -.256E-01 0.412E-03 0.164E-03 -.573E-03
0.219E+01 0.765E+01 0.232E+03 -.232E+01 -.742E+01 -.231E+03 0.726E-01 -.279E+00 -.391E+00 0.505E-03 0.361E-04 -.625E-04
0.370E+02 0.545E+02 -.457E+03 -.370E+02 -.557E+02 0.457E+03 -.443E-01 0.117E+01 -.262E+00 0.259E-03 0.358E-03 -.195E-03
0.211E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.328E+00 -.270E+01 0.137E+01 0.226E-03 0.762E-04 0.736E-03
0.162E+02 -.188E+01 -.746E+02 -.137E+02 0.257E+01 0.750E+02 -.270E+01 -.399E+00 -.112E+01 -.173E-04 -.212E-03 -.589E-03
0.815E+01 0.257E+00 0.376E+03 -.794E+01 -.943E-01 -.376E+03 -.198E+00 -.156E+00 0.177E+00 0.206E-03 -.113E-03 0.855E-03
-.139E+02 0.556E+01 -.220E+03 0.798E+01 -.300E+01 0.221E+03 0.594E+01 -.252E+01 -.125E+01 0.459E-03 -.760E-04 -.893E-03
0.124E+00 0.505E+00 0.753E+02 -.115E+00 -.578E+00 -.753E+02 -.413E-01 -.790E-01 0.886E-01 0.400E-03 -.611E-04 -.715E-03
-.368E+00 0.581E+01 0.228E+03 0.363E+00 -.543E+01 -.228E+03 0.341E-01 -.367E+00 -.293E+00 0.471E-03 -.342E-04 0.245E-04
0.173E+02 -.526E+02 -.453E+03 -.176E+02 0.536E+02 0.454E+03 0.232E+00 -.926E+00 -.161E+01 0.198E-03 -.427E-03 -.595E-03
0.295E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.242E+00 -.260E+01 0.153E+01 0.384E-03 0.211E-03 0.601E-03
0.122E+02 0.516E+01 -.992E+02 -.115E+02 -.511E+01 0.987E+02 -.492E+00 -.314E-01 0.356E+00 0.408E-05 0.132E-03 -.662E-03
0.662E+01 -.218E+01 0.374E+03 -.653E+01 0.216E+01 -.374E+03 -.969E-01 -.272E-01 0.254E+00 0.197E-03 0.145E-03 0.916E-03
-.405E+00 0.108E+02 -.275E+03 0.140E+01 -.114E+02 0.275E+03 -.994E+00 0.423E+00 -.372E+00 0.489E-03 0.195E-03 -.104E-02
-.358E+01 -.201E+01 0.807E+02 0.369E+01 0.149E+01 -.812E+02 -.578E-01 0.430E+00 0.221E+00 -.407E-03 0.623E-04 -.416E-03
-.634E+01 0.633E+01 0.227E+03 0.633E+01 -.599E+01 -.228E+03 0.690E-01 -.328E+00 0.162E+00 -.430E-03 0.106E-03 0.196E-03
-.456E+02 0.911E+02 -.483E+03 0.425E+02 -.874E+02 0.481E+03 0.313E+01 -.376E+01 0.221E+01 -.211E-03 0.335E-03 -.283E-03
-.572E+01 -.442E+01 0.511E+03 0.527E+01 0.723E+01 -.513E+03 0.456E+00 -.280E+01 0.152E+01 -.426E-03 -.104E-03 0.134E-02
0.210E+01 -.160E+02 -.670E+02 -.255E+01 0.172E+02 0.665E+02 0.256E+00 -.372E+00 0.122E+00 -.489E-04 -.113E-03 -.854E-03
-.121E+01 0.602E+00 0.381E+03 0.126E+01 -.668E+00 -.381E+03 -.213E-01 0.705E-01 -.458E+00 -.104E-03 -.138E-03 0.594E-03
-.702E+01 -.213E+02 -.223E+03 0.968E+01 0.213E+02 0.221E+03 -.267E+01 -.504E-01 0.128E+01 -.408E-03 -.336E-04 -.624E-03
-.306E+01 -.818E+01 0.747E+02 0.288E+01 0.724E+01 -.743E+02 0.112E+00 0.885E+00 -.238E+00 -.497E-03 0.640E-05 -.358E-03
0.397E-01 0.457E+01 0.233E+03 0.224E+00 -.435E+01 -.233E+03 -.278E+00 -.181E+00 0.174E+00 -.259E-03 -.751E-04 0.309E-03
-.112E+02 -.833E+02 -.459E+03 0.879E+01 0.846E+02 0.464E+03 0.243E+01 -.133E+01 -.511E+01 -.170E-03 -.261E-03 -.248E-03
-.648E+01 -.667E+01 0.512E+03 0.589E+01 0.947E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.499E-03 0.318E-03 0.959E-03
-.421E+01 0.297E+01 -.104E+03 0.317E+01 -.442E+01 0.102E+03 0.139E+01 0.806E+00 0.242E+01 0.167E-04 0.927E-04 -.958E-03
-.260E+01 -.645E+01 0.386E+03 0.240E+01 0.605E+01 -.385E+03 0.207E+00 0.392E+00 -.210E+00 -.935E-04 0.140E-03 0.671E-03
-.246E+02 0.226E+02 -.280E+03 0.213E+02 -.223E+02 0.279E+03 0.325E+01 -.304E+00 0.969E+00 -.519E-03 0.134E-03 -.729E-03
-.337E+02 0.250E+02 -.540E+03 0.380E+02 -.248E+02 0.537E+03 -.425E+01 -.170E+00 0.305E+01 -.160E-03 -.382E-03 0.101E-03
0.848E+01 0.645E+02 -.566E+03 -.103E+02 -.632E+02 0.563E+03 0.181E+01 -.119E+01 0.308E+01 0.140E-03 0.134E-03 0.587E-04
0.329E+02 -.195E+02 -.556E+03 -.296E+02 0.196E+02 0.559E+03 -.314E+01 -.250E+00 -.334E+01 0.972E-04 -.662E-03 0.377E-03
0.760E+02 -.477E+02 0.903E+03 -.958E+02 0.408E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.594E-03 0.240E-04 0.663E-03
0.525E+02 -.270E+02 -.113E+03 -.627E+02 0.391E+02 0.126E+03 0.101E+02 -.121E+02 -.131E+02 0.583E-04 0.127E-03 -.882E-03
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.177E+01 -.466E+00 0.690E-03 -.148E-03 0.312E-03
0.709E+02 0.966E+02 -.345E+03 -.774E+02 -.107E+03 0.326E+03 0.645E+01 0.109E+02 0.190E+02 0.536E-03 -.212E-03 -.842E-03
-.384E+02 0.794E+02 0.863E+03 0.319E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.254E-03 -.774E-04 0.132E-02
-.632E+02 -.290E+02 0.702E+02 0.816E+02 0.384E+02 -.791E+02 -.184E+02 -.952E+01 0.894E+01 0.682E-03 -.234E-03 -.109E-02
-.858E+02 0.662E+01 0.448E+03 0.107E+03 -.920E+01 -.448E+03 -.212E+02 0.247E+01 -.276E+00 0.364E-03 -.143E-03 0.744E-03
0.259E+01 -.246E+02 -.644E+03 0.715E+01 0.117E+02 0.663E+03 -.975E+01 0.129E+02 -.189E+02 0.387E-03 -.513E-03 -.453E-03
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.295E-03 -.273E-03 0.184E-02
0.599E+02 -.470E+01 -.975E+02 -.740E+02 0.141E+01 0.815E+02 0.136E+02 0.261E+01 0.174E+02 0.926E-03 -.189E-03 -.181E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.169E+01 -.212E+02 -.467E+01 0.271E-03 -.180E-03 0.104E-02
0.450E+02 -.724E+02 -.325E+03 -.509E+02 0.877E+02 0.341E+03 0.581E+01 -.153E+02 -.168E+02 0.463E-05 -.349E-03 -.101E-02
-.218E+02 0.970E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.906E+01 0.106E-02 0.179E-03 -.796E-03
0.738E+02 0.894E+02 -.857E+03 -.773E+02 -.730E+02 0.888E+03 0.349E+01 -.164E+02 -.302E+02 -.152E-03 0.687E-03 -.373E-03
-.254E+02 -.457E+02 0.304E+03 0.319E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.166E-03 0.167E-04 -.348E-03
-.707E+02 0.125E+03 -.919E+03 0.749E+02 -.132E+03 0.941E+03 -.420E+01 0.682E+01 -.222E+02 -.320E-03 0.304E-03 -.989E-05
0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.728E-03 -.250E-03 0.183E-02
0.728E+02 -.440E+02 -.675E+02 -.884E+02 0.532E+02 0.767E+02 0.154E+02 -.905E+01 -.946E+01 -.453E-04 -.174E-03 -.935E-03
0.103E+03 -.246E+00 0.456E+03 -.127E+03 -.122E+01 -.456E+03 0.240E+02 0.155E+01 -.640E+00 0.747E-03 0.476E-04 0.386E-03
-.798E+02 0.470E+01 -.416E+03 0.970E+02 -.200E+02 0.401E+03 -.172E+02 0.153E+02 0.150E+02 0.836E-03 0.113E-03 -.147E-02
-.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.241E-03 0.473E-03 0.107E-02
-.508E+02 -.408E+02 0.610E+02 0.653E+02 0.515E+02 -.720E+02 -.145E+02 -.106E+02 0.111E+02 0.567E-03 0.117E-03 -.919E-03
-.893E+02 0.379E+01 0.447E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.165E+01 -.445E+00 0.396E-03 0.195E-03 0.696E-03
-.723E+02 0.794E+02 -.708E+03 0.924E+02 -.886E+02 0.725E+03 -.201E+02 0.930E+01 -.170E+02 0.487E-03 0.552E-03 -.101E-02
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.222E+01 -.379E-03 0.254E-03 0.167E-02
0.407E+02 0.251E+02 -.143E+03 -.512E+02 -.294E+02 0.125E+03 0.109E+02 0.464E+01 0.168E+02 0.813E-03 0.269E-03 -.153E-02
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.156E+01 -.211E+02 -.405E+01 0.481E-03 0.286E-03 0.109E-02
0.571E+02 -.846E+00 -.403E+03 -.689E+02 0.443E+01 0.420E+03 0.117E+02 -.359E+01 -.176E+02 0.237E-03 0.285E-03 -.114E-02
-.358E+02 0.773E+02 0.132E+03 0.452E+02 -.964E+02 -.119E+03 -.947E+01 0.191E+02 -.132E+02 0.108E-02 -.985E-04 -.830E-03
-.409E+02 -.393E+02 0.346E+03 0.517E+02 0.498E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.319E-03 -.117E-03 -.380E-03
-.130E+03 -.927E+02 -.904E+03 0.143E+03 0.100E+03 0.925E+03 -.133E+02 -.757E+01 -.208E+02 -.389E-03 -.915E-03 0.250E-03
0.691E+02 -.473E+02 0.910E+03 -.905E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.518E-03 0.723E-04 0.148E-02
0.532E+02 -.193E+02 -.120E+03 -.663E+02 0.331E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.446E-04 0.111E-03 -.116E-02
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.649E-03 0.622E-05 0.685E-03
-.116E+02 0.113E+03 -.339E+03 0.123E+01 -.128E+03 0.320E+03 0.104E+02 0.150E+02 0.189E+02 -.324E-03 0.198E-03 -.679E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.219E-03 -.210E-03 0.161E-02
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.655E-03 -.888E-04 -.798E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.495E-03 -.202E-03 0.296E-03
-.620E+02 -.105E+03 -.481E+03 0.701E+02 0.130E+03 0.476E+03 -.809E+01 -.244E+02 0.530E+01 -.626E-03 -.612E-03 -.455E-03
-.716E-01 0.700E+02 0.696E+03 0.491E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.341E+01 0.604E-03 -.541E-04 0.885E-03
0.906E+01 0.619E+02 -.125E+03 -.133E+02 -.776E+02 0.111E+03 0.534E+01 0.155E+02 0.123E+02 -.102E-02 -.164E-03 -.589E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.565E-03 -.330E-03 0.147E-02
-.201E+01 -.147E+03 -.322E+03 -.518E+01 0.168E+03 0.336E+03 0.719E+01 -.211E+02 -.140E+02 -.175E-03 -.187E-03 -.115E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.121E-02 0.795E-04 -.126E-03
0.229E+02 0.223E+03 -.891E+03 -.292E+02 -.247E+03 0.906E+03 0.634E+01 0.240E+02 -.147E+02 0.162E-03 0.758E-03 -.442E-03
-.147E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 0.925E-04 0.128E-03 -.282E-03
0.811E+02 0.119E+03 -.992E+03 -.939E+02 -.121E+03 0.102E+04 0.129E+02 0.239E+01 -.287E+02 0.376E-03 0.655E-03 0.210E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.502E-03 -.281E-03 0.243E-02
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.128E+03 0.110E+02 -.122E+02 -.154E+02 -.183E-04 -.704E-04 -.113E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.534E-03 -.628E-04 0.847E-03
0.127E+02 0.351E+01 -.492E+03 -.141E+02 -.182E+02 0.481E+03 0.132E+01 0.147E+02 0.107E+02 -.586E-03 -.444E-04 -.840E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.278E-03 0.706E-03 0.167E-02
-.606E+02 -.363E+02 0.806E+02 0.757E+02 0.483E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.702E-03 0.245E-03 -.867E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.437E-03 0.348E-03 0.362E-03
-.106E+03 0.605E+02 -.643E+03 0.125E+03 -.682E+02 0.650E+03 -.185E+02 0.772E+01 -.749E+01 -.690E-03 0.564E-03 -.799E-03
0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.600E-03 0.265E-03 0.787E-03
0.488E+02 0.643E+02 -.180E+03 -.629E+02 -.775E+02 0.165E+03 0.131E+02 0.134E+02 0.174E+02 -.806E-03 0.298E-03 -.802E-03
0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.694E-03 0.250E-03 0.123E-02
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.402E+03 0.102E+02 -.666E+01 -.122E+02 -.227E-03 0.214E-03 -.125E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.968E+01 0.738E+01 -.145E+02 -.116E-02 -.929E-04 -.103E-03
0.897E+02 -.114E+03 -.654E+03 -.109E+03 0.115E+03 0.635E+03 0.197E+02 -.604E+00 0.191E+02 0.505E-03 -.650E-03 -.118E-03
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.945E-04 0.166E-03 -.153E-03
0.167E+02 -.126E+03 -.862E+03 0.122E+02 0.107E+03 0.862E+03 -.290E+02 0.199E+02 0.208E+00 0.390E-03 -.582E-03 0.265E-03
0.844E+02 0.911E+02 -.918E+03 -.933E+02 -.946E+02 0.932E+03 0.901E+01 0.356E+01 -.140E+02 0.159E-03 -.538E-03 0.644E-03
0.134E+02 -.238E+02 -.509E+03 -.344E+02 0.501E+02 0.502E+03 0.210E+02 -.262E+02 0.680E+01 0.708E-03 -.320E-03 -.646E-03
-.778E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.970E+03 -.286E+02 0.627E+01 -.252E+02 -.438E-03 -.230E-03 -.191E-03
-.119E+03 0.694E+01 -.920E+03 0.142E+03 0.240E+02 0.930E+03 -.227E+02 -.309E+02 -.102E+02 -.314E-03 -.479E-03 0.767E-03
0.704E+02 -.145E+03 -.679E+03 -.820E+02 0.167E+03 0.652E+03 0.117E+02 -.217E+02 0.271E+02 -.382E-03 -.420E-03 -.315E-03
-.110E+03 0.107E+03 -.918E+03 0.107E+03 -.144E+03 0.930E+03 0.284E+01 0.365E+02 -.121E+02 0.192E-03 -.884E-03 0.899E-03
0.156E+03 -.134E+03 -.844E+03 -.187E+03 0.154E+03 0.827E+03 0.311E+02 -.198E+02 0.171E+02 0.239E-03 -.113E-02 0.828E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.668E-04 -.477E-04 0.130E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.174E-04 -.833E-04 0.123E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.240E-04 -.199E-03 0.231E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.212E-05 0.120E-03 0.511E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.119E-03 -.141E-03 0.224E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.486E-04 -.847E-04 0.745E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.103E-03 -.589E-04 0.354E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.420E-04 0.149E-03 0.881E-04
-.281E+02 0.392E+02 -.284E+02 0.334E+02 -.425E+02 0.238E+02 -.533E+01 0.331E+01 0.466E+01 0.329E-04 0.422E-05 -.183E-03
0.452E+02 0.539E+02 -.943E+02 -.509E+02 -.585E+02 0.909E+02 0.576E+01 0.461E+01 0.340E+01 -.446E-04 0.114E-03 -.893E-04
0.493E+02 -.744E+02 -.147E+03 -.544E+02 0.810E+02 0.147E+03 0.506E+01 -.656E+01 0.368E+00 0.962E-05 -.167E-05 -.878E-06
-.260E+02 0.745E+02 -.160E+03 0.283E+02 -.823E+02 0.160E+03 -.224E+01 0.779E+01 -.334E+00 -.413E-04 0.978E-04 0.111E-03
0.226E+02 -.708E+01 -.193E+03 -.270E+02 0.472E+01 0.199E+03 0.434E+01 0.236E+01 -.636E+01 -.105E-03 -.150E-03 0.805E-04
-.758E+02 -.541E+02 -.161E+03 0.820E+02 0.596E+02 0.162E+03 -.610E+01 -.551E+01 -.117E+01 0.646E-04 -.134E-03 0.140E-03
-.693E+01 -.569E+01 -.196E+03 0.917E+01 0.496E+01 0.204E+03 -.220E+01 0.699E+00 -.804E+01 0.667E-05 -.177E-03 0.825E-04
0.361E+02 -.733E+02 -.204E+03 -.381E+02 0.777E+02 0.210E+03 0.218E+01 -.477E+01 -.621E+01 -.152E-04 0.108E-04 0.233E-03
-----------------------------------------------------------------------------------------------
-.936E+02 -.835E+02 0.476E+02 0.213E-13 0.483E-12 -.284E-13 0.936E+02 0.834E+02 -.475E+02 0.111E-02 -.314E-02 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.044578 0.001446 0.042923
3.58065 1.22216 7.20237 -0.055328 -0.052512 0.030448
2.95664 0.87603 14.27827 -0.027459 -0.035884 -0.027421
0.91763 3.88766 3.51309 -0.024510 -0.008099 0.094971
0.84938 3.73618 10.84339 -0.203329 0.287312 -0.639999
3.36384 3.62790 5.36278 0.018905 0.007076 0.078266
3.31861 3.41757 12.58636 0.020166 0.046072 -0.015346
1.19462 6.16473 8.95528 -0.031767 -0.151866 0.105159
3.63807 6.09720 7.19090 0.030222 0.020528 0.110131
3.07062 5.83400 14.37419 -0.119881 0.045237 -0.299303
1.04515 8.74535 3.44062 0.022020 -0.005880 0.101743
0.79931 8.55019 10.86674 0.171984 0.022322 -0.071372
3.44327 8.50887 5.35962 -0.005857 -0.041688 0.110287
3.29926 8.21008 12.61569 0.005550 -0.101911 0.034909
6.02722 1.70194 9.06670 0.052397 -0.094487 -0.211444
8.41137 0.97806 7.22696 0.063518 0.005389 0.016229
7.90336 1.20623 14.46273 0.041619 -0.003549 -0.036400
5.75312 3.60997 3.48643 0.011699 0.015450 0.095070
5.78579 4.15253 10.80634 -0.196314 0.885742 -0.317704
8.19149 3.40094 5.38287 0.023860 0.004026 0.094199
8.10386 3.45391 12.56308 -0.011112 -0.008361 -0.007555
6.09912 6.62892 9.02959 -0.068419 -0.057560 0.134086
8.47371 5.90592 7.15372 -0.014415 0.033738 0.088791
7.94115 6.42748 15.31684 -0.011085 -0.062345 0.016234
5.82431 8.48726 3.46446 -0.003804 0.014573 0.095408
5.68854 9.02657 10.85883 0.355523 -0.644630 0.544487
8.28989 8.29991 5.31138 0.006429 -0.008280 0.134596
8.12865 8.35138 12.77901 -0.000078 0.045446 -0.023836
9.39486 3.80301 15.24075 0.012272 0.002193 0.014376
5.28803 2.13707 15.31224 0.009804 0.055923 0.066448
6.10844 4.71300 16.93047 0.139485 -0.120028 -0.077082
0.63546 0.18203 2.42785 -0.013515 -0.007377 -0.034011
0.73207 0.31376 10.27931 -0.135746 0.045118 -0.150456
2.87554 2.37976 6.29488 -0.007056 0.044803 -0.025626
2.98303 1.84028 12.95054 0.007129 -0.018948 0.007589
1.44258 2.65182 2.52740 0.006970 0.005270 -0.044512
1.45982 2.72874 9.72879 -0.026960 -0.069682 -0.040870
4.01271 4.80434 6.28263 0.006302 -0.111874 -0.062337
3.43146 4.31193 13.94791 -0.011189 -0.027686 -0.014222
4.47080 3.04400 4.31939 0.060474 -0.022897 -0.056253
4.30768 3.68722 11.26732 -0.515023 -0.677464 1.371143
2.10813 4.27747 4.56105 -0.073071 0.018926 -0.060272
1.86517 3.95604 12.05483 -0.010320 -0.009400 -0.002607
2.54297 0.71836 8.35384 0.043273 0.001361 -0.030424
1.46192 0.73119 14.91772 -0.002183 0.009216 0.001360
0.07447 1.44374 7.88135 -0.019564 0.031937 -0.049323
8.72467 2.27388 15.41721 -0.016488 -0.007990 -0.006573
0.43282 5.10407 2.57692 0.002941 -0.001007 -0.022238
0.62879 5.16990 10.11027 -0.217042 0.099314 -0.312109
2.94232 7.26556 6.29074 -0.024641 0.084653 -0.070968
3.60469 6.70206 13.09023 -0.030655 0.012877 0.052016
1.55355 7.46494 2.50534 0.000698 -0.013968 -0.036473
1.34154 7.61766 9.66182 -0.020780 0.083168 0.085128
4.04763 9.70253 6.29233 0.016823 -0.065125 -0.048357
3.62560 9.19745 13.87031 0.001392 0.009610 0.004359
4.58206 7.92083 4.35471 0.066944 0.007000 -0.048561
4.22387 8.51366 11.33720 0.442729 0.322261 -0.551867
2.21342 9.14452 4.50882 -0.072764 0.020211 -0.061089
1.75373 8.48588 12.18220 0.010891 -0.003115 0.007452
2.63791 5.65983 8.40368 0.016758 0.020198 -0.053603
0.21787 6.29261 7.66720 0.007710 0.045811 -0.050268
9.09272 5.32826 15.86780 0.011418 -0.000849 -0.001679
5.37499 9.65934 2.45523 0.032392 -0.019821 -0.031362
5.54627 0.81586 10.35004 0.083602 -0.038674 0.229978
7.90330 1.93310 6.01566 -0.023135 0.067029 -0.034953
7.60084 1.96478 13.03504 -0.002542 0.012173 -0.005588
6.27660 2.34148 2.54339 -0.003060 -0.009287 -0.037826
6.35765 3.19769 9.61702 0.060092 -0.045747 0.196231
8.50401 4.36893 6.64983 -0.001965 -0.108989 -0.089405
8.90735 4.20346 13.73583 0.013025 0.006964 0.000929
9.43985 3.24281 4.36181 0.097397 -0.017457 -0.078909
9.16057 3.21527 11.41894 1.096874 -0.291644 -1.719980
6.91752 3.98328 4.56456 -0.073617 0.021064 -0.056724
6.81738 4.26485 12.05937 -0.005145 0.004647 -0.000559
7.33201 0.98390 8.43668 -0.096455 0.031379 0.057417
6.49424 0.97501 15.28348 0.004734 -0.035109 0.005112
4.89063 1.84584 7.92346 0.035045 0.016877 0.045988
3.82716 1.46029 15.54061 0.020183 -0.011074 0.034484
5.33828 4.79881 2.48351 0.016412 0.010310 -0.051186
5.66636 5.67604 10.26968 -0.179575 0.021808 -0.322827
7.98832 6.81285 5.89714 -0.018331 0.074760 -0.069371
8.01098 7.01782 13.76148 0.006570 0.012910 -0.014095
6.31671 7.20436 2.52549 0.008323 -0.000624 -0.032908
6.25662 8.12866 9.63391 -0.011705 0.111716 -0.055048
8.60621 9.23844 6.60336 0.006432 -0.079444 -0.065946
8.60554 9.54703 13.91658 -0.001101 0.005401 -0.002448
9.53717 8.16664 4.29089 0.095618 -0.003816 -0.076474
9.06503 8.10797 11.39279 -0.937881 0.201812 1.984048
7.01990 8.89665 4.49628 -0.082885 0.052963 -0.079987
6.69491 8.85956 12.17153 -0.001736 -0.001702 -0.003983
7.50172 6.09504 8.43550 0.009496 -0.018870 -0.035316
6.55671 5.59904 15.60380 -0.012888 -0.052259 0.052535
5.00684 6.67406 7.83667 -0.036206 0.013461 -0.087881
3.89723 6.03448 15.74676 -0.064158 0.435285 0.680514
5.48430 3.28680 16.42287 0.048067 0.029712 0.008888
5.28625 2.71567 13.76839 -0.014731 0.027856 -0.023899
8.13428 7.64775 16.39519 0.021981 0.052442 0.040501
1.17983 3.57654 15.73557 -0.011728 -0.009658 -0.004730
1.52069 6.33790 14.54503 0.051204 -0.012260 0.006196
7.41311 4.24202 17.83950 -0.050926 0.006499 -0.047635
5.10717 5.53376 17.95066 -0.055130 0.040381 -0.076735
0.94317 1.12583 2.52410 -0.000736 -0.005099 0.006159
1.88421 2.93589 1.71068 0.006914 -0.012234 0.020390
0.87289 5.99837 2.57787 -0.000339 -0.007991 0.011650
1.98471 7.71363 1.67129 0.001148 -0.009582 0.035318
5.71013 0.85173 2.54231 0.001218 -0.014332 -0.011575
6.65283 2.60701 1.68821 0.002068 -0.006532 0.025960
5.71277 5.72099 2.54868 0.005488 -0.006832 0.009104
6.70632 7.45709 1.67235 0.008010 -0.011950 0.031879
5.96927 2.28533 13.20746 0.037354 0.003188 -0.022484
0.78215 0.17668 14.48504 0.004142 0.005017 -0.009042
7.52932 8.40526 16.32504 0.013791 0.005832 0.003719
1.42992 2.62888 15.76194 -0.002964 0.015821 -0.002220
1.01465 6.03468 15.32593 -0.017770 0.005716 -0.011861
8.10829 4.90877 17.96495 0.042151 -0.019288 -0.010237
5.38519 5.43642 18.87368 0.043006 -0.027840 0.131839
3.60663 6.62067 16.47417 0.160999 -0.334655 -0.421291
-----------------------------------------------------------------------------------
total drift: -0.016941 -0.028121 0.033813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5946808584 eV
energy without entropy= -846.7470066118 energy(sigma->0) = -846.64545611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.509 2.136
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.948 0.467 2.037
30 0.625 0.973 0.493 2.091
31 0.621 0.949 0.468 2.039
32 1.239 2.973 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
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 1.238 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.989 0.007 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.951 0.006 4.199
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 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.242
78 1.242 2.973 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.006 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.975 0.010 4.225
95 1.228 3.000 0.004 4.233
96 1.247 2.978 0.011 4.235
97 1.243 2.956 0.011 4.210
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.212
100 1.244 2.953 0.011 4.208
101 1.247 2.951 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.14 239.30 16.11 363.55
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): 1076.802
User time (sec): 871.976
System time (sec): 204.827
Elapsed time (sec): 1077.342
Maximum memory used (kb): 943244.
Average memory used (kb): N/A
Minor page faults: 331873
Major page faults: 0
Voluntary context switches: 23574