./iterations/neb0_image09_iter48_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 11:56:50
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 0.304 0.090 0.610- 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 0.317 0.599 0.614- 39 1.62 94 1.62 51 1.63 99 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 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 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 0.812 0.123 0.617- 66 1.65 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
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 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.63 101 1.65 92 1.65 100 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 0.307 0.190 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 0.353 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 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.373 0.689 0.560- 14 1.61 10 1.63
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 0.868 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 0.932 0.545 0.677- 29 1.68 24 1.69
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 0.781 0.201 0.556- 21 1.64 17 1.65
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 0.430 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 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.719 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 0.884 0.979 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 0.672 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.96 10 1.62
95 0.561 0.338 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.435 0.761- 115 0.97 31 1.66
101 0.525 0.570 0.766- 116 0.96 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 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.96
117 0.372 0.682 0.703- 94 0.96
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
0.304117430 0.089898060 0.609578280
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340823050 0.351496510 0.537292000
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316710660 0.598787000 0.614031100
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339293000 0.841691460 0.538582320
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811632650 0.122906170 0.617033050
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831582540 0.354047770 0.536231780
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814255720 0.658023520 0.653483390
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834199450 0.856566750 0.545368640
0.963997700 0.389095940 0.650492450
0.543410680 0.218879720 0.653382780
0.624927290 0.483874960 0.722118860
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306876670 0.189520640 0.553105510
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353434600 0.442842920 0.595471520
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191362730 0.406133460 0.514650460
0.260968990 0.073721060 0.356579720
0.150613190 0.075523540 0.636889200
0.007642540 0.148162020 0.336411780
0.895658130 0.232017990 0.657871590
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373246000 0.688569100 0.560004110
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372094570 0.944110150 0.591853490
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180264550 0.868094640 0.519906530
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931951720 0.545094280 0.677423600
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780738140 0.200578080 0.556007310
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914393560 0.430407160 0.586249460
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699594400 0.437415720 0.514747750
0.752439570 0.100971920 0.360115750
0.667324480 0.099726370 0.652312260
0.501895550 0.189427200 0.338209490
0.394242030 0.147901050 0.663491790
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822497700 0.719268580 0.587089470
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883784820 0.978837470 0.593826750
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686944160 0.908843890 0.519514170
0.769855280 0.625497020 0.360065400
0.671673830 0.573258520 0.665304270
0.513820880 0.684917630 0.334504850
0.399088660 0.618716510 0.673702680
0.560737630 0.338036770 0.700626820
0.543891800 0.278074830 0.587448890
0.832862950 0.783534130 0.699568510
0.120828390 0.365676240 0.671751970
0.157877190 0.650549190 0.621554470
0.758489450 0.434631830 0.760819860
0.524651690 0.570181090 0.765877880
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
0.613361900 0.232867860 0.563475430
0.081241910 0.018250250 0.618332510
0.770558670 0.860869830 0.695798180
0.145944490 0.268226870 0.672684930
0.105845580 0.618305570 0.654668950
0.829289760 0.503276320 0.766677450
0.551409830 0.558011010 0.805172620
0.371760850 0.681782200 0.703096030
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
0.30411743 0.08989806 0.60957828
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34082305 0.35149651 0.53729200
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31671066 0.59878700 0.61403110
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33929300 0.84169146 0.53858232
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81163265 0.12290617 0.61703305
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83158254 0.35404777 0.53623178
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81425572 0.65802352 0.65348339
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83419945 0.85656675 0.54536864
0.96399770 0.38909594 0.65049245
0.54341068 0.21887972 0.65338278
0.62492729 0.48387496 0.72211886
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30687667 0.18952064 0.55310551
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35343460 0.44284292 0.59547152
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19136273 0.40613346 0.51465046
0.26096899 0.07372106 0.35657972
0.15061319 0.07552354 0.63688920
0.00764254 0.14816202 0.33641178
0.89565813 0.23201799 0.65787159
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37324600 0.68856910 0.56000411
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37209457 0.94411015 0.59185349
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18026455 0.86809464 0.51990653
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93195172 0.54509428 0.67742360
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78073814 0.20057808 0.55600731
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91439356 0.43040716 0.58624946
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69959440 0.43741572 0.51474775
0.75243957 0.10097192 0.36011575
0.66732448 0.09972637 0.65231226
0.50189555 0.18942720 0.33820949
0.39424203 0.14790105 0.66349179
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82249770 0.71926858 0.58708947
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88378482 0.97883747 0.59382675
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68694416 0.90884389 0.51951417
0.76985528 0.62549702 0.36006540
0.67167383 0.57325852 0.66530427
0.51382088 0.68491763 0.33450485
0.39908866 0.61871651 0.67370268
0.56073763 0.33803677 0.70062682
0.54389180 0.27807483 0.58744889
0.83286295 0.78353413 0.69956851
0.12082839 0.36567624 0.67175197
0.15787719 0.65054919 0.62155447
0.75848945 0.43463183 0.76081986
0.52465169 0.57018109 0.76587788
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
0.61336190 0.23286786 0.56347543
0.08124191 0.01825025 0.61833251
0.77055867 0.86086983 0.69579818
0.14594449 0.26822687 0.67268493
0.10584558 0.61830557 0.65466895
0.82928976 0.50327632 0.76667745
0.55140983 0.55801101 0.80517262
0.37176085 0.68178220 0.70309603
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96341756 0.87599546 14.28100488
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32108886 3.42509447 12.58750504
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08613002 5.83477214 14.38532412
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30617957 8.20171093 12.61773425
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90880826 1.19763705 14.45565284
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10320638 3.44995477 12.56266655
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93436830 6.41199175 15.30959975
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12870638 8.34666051 12.77672198
9.39350207 3.79147535 15.23952896
5.29516756 2.13283403 15.30724269
6.08949149 4.71503245 16.91756957
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99030447 1.84674976 12.95797889
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44397984 4.31520312 13.95051622
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86469968 3.95749440 12.05706629
2.54296535 0.71836160 8.35383557
1.46762312 0.73592554 14.92083637
0.07447136 1.44373813 7.88134753
8.72757943 2.26085754 15.41240509
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63702846 6.70963765 13.11959709
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62580856 9.19971142 13.86575417
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75655546 8.45899196 12.18020381
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08123578 5.31157309 15.87046333
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60776227 1.95449700 13.02596134
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91014345 4.19402510 13.73446475
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81707170 4.26231875 12.05934557
7.33201195 0.98390270 8.43667655
6.50262328 0.97176566 15.28216289
4.89063085 1.84583925 7.92346370
3.84162050 1.44119516 15.54407334
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01468079 7.00878321 13.75414423
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61188210 9.53810554 13.91198307
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69380372 8.85606569 12.17101173
7.50171620 6.09504312 8.43549697
6.54500474 5.58601446 15.58653554
5.00683508 6.67405656 7.83667258
3.88884761 6.02897166 15.78329080
5.46400690 3.29393846 16.41406094
5.29985574 2.70965013 13.76256461
8.11568310 7.63500729 16.38926719
1.17739050 3.56326630 15.73759019
1.53840586 6.33915948 14.56157923
7.39096392 4.23519163 17.82424422
5.11237396 5.55602700 17.94274189
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
5.97679463 2.26913895 13.20092206
0.79164717 0.17783628 14.48609618
7.50857026 8.38859110 16.30093711
1.42212981 2.61368845 15.75944728
1.03139320 6.02496733 15.33737467
8.08086479 4.90408551 17.96147396
5.37311383 5.43743784 18.86332649
3.62255669 6.64350393 16.47190880
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1353
Maximum index for augmentation-charges 1357 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237072E+04 (-0.2386403E+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 = 46156.85423653
-Hartree energ DENC = -76261.30183120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96971986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290127
eigenvalues EBANDS = -1931.52278054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.07216233 eV
energy without entropy = 4237.05926106 energy(sigma->0) = 4237.06786191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664893E+04 (-0.4564952E+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 = 46156.85423653
-Hartree energ DENC = -76261.30183120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96971986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01049153
eigenvalues EBANDS = -6596.41346595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.82093283 eV
energy without entropy = -427.83142436 energy(sigma->0) = -427.82443001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151578E+03 (-0.5129896E+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 = 46156.85423653
-Hartree energ DENC = -76261.30183120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96971986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18322398
eigenvalues EBANDS = -7111.74395697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.97869139 eV
energy without entropy = -943.16191538 energy(sigma->0) = -943.03976605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229400E+02 (-0.1224890E+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 = 46156.85423653
-Hartree energ DENC = -76261.30183120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96971986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18718307
eigenvalues EBANDS = -7124.04191960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27269494 eV
energy without entropy = -955.45987801 energy(sigma->0) = -955.33508929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4039667E+00 (-0.4034342E+00)
number of electron 560.0000434 magnetization
augmentation part 51.8849705 magnetization
Broyden mixing:
rms(total) = 0.81269E+01 rms(broyden)= 0.81213E+01
rms(prec ) = 0.84394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -76261.30183120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96971986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18697206
eigenvalues EBANDS = -7124.44567524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67666159 eV
energy without entropy = -955.86363365 energy(sigma->0) = -955.73898561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080378E+03 (-0.4716483E+02)
number of electron 560.0000362 magnetization
augmentation part 42.2454041 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -77584.83452012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84331756
PAW double counting = 45913.65022639 -45517.02458192
entropy T*S EENTRO = 0.06495106
eigenvalues EBANDS = -5752.90967162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63887114 eV
energy without entropy = -847.70382219 energy(sigma->0) = -847.66052149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5652784E+00 (-0.1466954E+01)
number of electron 560.0000360 magnetization
augmentation part 41.5623210 magnetization
Broyden mixing:
rms(total) = 0.14761E+01 rms(broyden)= 0.14758E+01
rms(prec ) = 0.15064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -77804.08271709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00305407
PAW double counting = 65555.81724638 -65158.87500695
entropy T*S EENTRO = 0.10689978
eigenvalues EBANDS = -5544.61447646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07359276 eV
energy without entropy = -847.18049253 energy(sigma->0) = -847.10922602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3437115E+00 (-0.1765071E+00)
number of electron 560.0000364 magnetization
augmentation part 41.7778128 magnetization
Broyden mixing:
rms(total) = 0.60636E+00 rms(broyden)= 0.60628E+00
rms(prec ) = 0.62504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
1.0723 1.0723 2.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -77918.87773470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04406253
PAW double counting = 75868.33648373 -75471.42596471
entropy T*S EENTRO = 0.04930397
eigenvalues EBANDS = -5433.42743963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72988130 eV
energy without entropy = -846.77918526 energy(sigma->0) = -846.74631595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.8829506E-01 (-0.6798364E-01)
number of electron 560.0000364 magnetization
augmentation part 41.7069441 magnetization
Broyden mixing:
rms(total) = 0.15125E+00 rms(broyden)= 0.15093E+00
rms(prec ) = 0.16696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.4570 1.1256 1.1256 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78039.69537000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30012011
PAW double counting = 83031.41674386 -82635.06643304
entropy T*S EENTRO = 0.06845144
eigenvalues EBANDS = -5317.23650613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64158624 eV
energy without entropy = -846.71003768 energy(sigma->0) = -846.66440338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.4998525E-02 (-0.1692522E-01)
number of electron 560.0000364 magnetization
augmentation part 41.6758754 magnetization
Broyden mixing:
rms(total) = 0.12941E+00 rms(broyden)= 0.12880E+00
rms(prec ) = 0.14573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.4976 1.2822 1.0592 0.8444 0.5337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78064.31605196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15844738
PAW double counting = 83229.73448973 -82833.39280435
entropy T*S EENTRO = 0.08207076
eigenvalues EBANDS = -5293.47414679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63658771 eV
energy without entropy = -846.71865847 energy(sigma->0) = -846.66394463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.4006364E-01 (-0.4024376E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6691862 magnetization
Broyden mixing:
rms(total) = 0.82331E-01 rms(broyden)= 0.82032E-01
rms(prec ) = 0.10166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.4921 1.5210 0.9958 0.8388 0.8388 0.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78077.62471586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39044661
PAW double counting = 83142.01805010 -82745.63875814
entropy T*S EENTRO = 0.12400780
eigenvalues EBANDS = -5280.43696211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59652407 eV
energy without entropy = -846.72053188 energy(sigma->0) = -846.63786001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.4470321E-02 (-0.1276044E-01)
number of electron 560.0000362 magnetization
augmentation part 41.6744401 magnetization
Broyden mixing:
rms(total) = 0.10474E+00 rms(broyden)= 0.10422E+00
rms(prec ) = 0.12281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.5479 1.2668 1.0937 1.0151 1.0151 0.3855 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78086.84330817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47512365
PAW double counting = 82932.34369961 -82535.91705960
entropy T*S EENTRO = 0.13157924
eigenvalues EBANDS = -5271.35349600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59205375 eV
energy without entropy = -846.72363299 energy(sigma->0) = -846.63591350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.1591126E-02 (-0.1057521E-01)
number of electron 560.0000363 magnetization
augmentation part 41.6752726 magnetization
Broyden mixing:
rms(total) = 0.76229E-01 rms(broyden)= 0.75442E-01
rms(prec ) = 0.97692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.5540 1.7243 1.0570 1.0570 1.0287 0.3888 0.3888 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78095.46277994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55930116
PAW double counting = 82979.22569031 -82582.78621030
entropy T*S EENTRO = 0.13141361
eigenvalues EBANDS = -5262.82928498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59046262 eV
energy without entropy = -846.72187623 energy(sigma->0) = -846.63426716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1428744E-01 (-0.6447824E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6743857 magnetization
Broyden mixing:
rms(total) = 0.46951E-01 rms(broyden)= 0.46492E-01
rms(prec ) = 0.57440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
2.5711 1.7315 1.1077 1.1077 1.0488 0.4754 0.4754 0.4530 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78104.71421468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65708773
PAW double counting = 82777.79349113 -82381.31155387
entropy T*S EENTRO = 0.13865110
eigenvalues EBANDS = -5253.71104411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57617518 eV
energy without entropy = -846.71482628 energy(sigma->0) = -846.62239222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.2153564E-02 (-0.1964855E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6719562 magnetization
Broyden mixing:
rms(total) = 0.26352E-01 rms(broyden)= 0.26215E-01
rms(prec ) = 0.35923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.4822 2.4822 1.0321 1.0321 0.9695 0.9695 0.4778 0.4778 0.3889 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78112.01044109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71123596
PAW double counting = 82710.45623827 -82313.95483971
entropy T*S EENTRO = 0.14089650
eigenvalues EBANDS = -5246.48851907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57402162 eV
energy without entropy = -846.71491812 energy(sigma->0) = -846.62098712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.7181515E-03 (-0.1197860E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6711419 magnetization
Broyden mixing:
rms(total) = 0.47966E-01 rms(broyden)= 0.47784E-01
rms(prec ) = 0.63360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.5431 2.5431 1.2149 1.2149 1.0426 1.0426 0.6638 0.5329 0.4484 0.4484
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78125.60710163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79500200
PAW double counting = 82517.75115597 -82121.20593315
entropy T*S EENTRO = 0.14448732
eigenvalues EBANDS = -5233.02375779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57473977 eV
energy without entropy = -846.71922710 energy(sigma->0) = -846.62290221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.2565617E-02 (-0.9606776E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6707579 magnetization
Broyden mixing:
rms(total) = 0.13860E-01 rms(broyden)= 0.13442E-01
rms(prec ) = 0.19931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.6464 2.4801 1.3295 1.3295 1.0454 1.0454 0.6854 0.6854 0.4418 0.4418
0.4744 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78136.01272046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83914761
PAW double counting = 82491.61984732 -82095.05970727
entropy T*S EENTRO = 0.14526773
eigenvalues EBANDS = -5222.67541660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57217415 eV
energy without entropy = -846.71744188 energy(sigma->0) = -846.62059673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2151464E-02 (-0.4020437E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6716968 magnetization
Broyden mixing:
rms(total) = 0.15812E-01 rms(broyden)= 0.15685E-01
rms(prec ) = 0.21078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.8528 2.5265 1.2508 1.2508 1.1209 1.1209 0.7593 0.7593 0.4481 0.4481
0.4942 0.4942 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78143.49413049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86274097
PAW double counting = 82500.00815783 -82103.44209323
entropy T*S EENTRO = 0.14684427
eigenvalues EBANDS = -5215.22725249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57432562 eV
energy without entropy = -846.72116989 energy(sigma->0) = -846.62327371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.1827541E-02 (-0.2100772E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6717372 magnetization
Broyden mixing:
rms(total) = 0.10037E-01 rms(broyden)= 0.99484E-02
rms(prec ) = 0.14663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
3.3114 2.5618 1.4039 1.4039 1.3145 1.1529 0.8167 0.8167 0.7433 0.4454
0.4454 0.5053 0.4862 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78149.77469844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88502987
PAW double counting = 82491.19906976 -82094.62740622
entropy T*S EENTRO = 0.14822071
eigenvalues EBANDS = -5208.97777636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57615316 eV
energy without entropy = -846.72437387 energy(sigma->0) = -846.62556007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3555241E-02 (-0.1749018E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6713659 magnetization
Broyden mixing:
rms(total) = 0.12193E-01 rms(broyden)= 0.12172E-01
rms(prec ) = 0.16041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
3.7970 2.5850 2.0412 1.1865 1.1865 1.0533 0.9046 0.9046 0.7380 0.7380
0.4469 0.4469 0.4693 0.4693 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78157.12999447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90632985
PAW double counting = 82504.85077359 -82108.27788344
entropy T*S EENTRO = 0.14851326
eigenvalues EBANDS = -5201.64885471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57970840 eV
energy without entropy = -846.72822166 energy(sigma->0) = -846.62921282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1900720E-02 (-0.5975153E-04)
number of electron 560.0000362 magnetization
augmentation part 41.6709936 magnetization
Broyden mixing:
rms(total) = 0.53583E-02 rms(broyden)= 0.52992E-02
rms(prec ) = 0.66403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
4.2033 2.6040 2.1737 1.2154 1.2154 1.0613 0.9609 0.9609 0.8082 0.8082
0.7613 0.4458 0.4458 0.4723 0.4723 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78161.19955004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91415880
PAW double counting = 82526.54866463 -82129.97770856
entropy T*S EENTRO = 0.14886165
eigenvalues EBANDS = -5197.58744313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58160912 eV
energy without entropy = -846.73047078 energy(sigma->0) = -846.63122967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1658961E-02 (-0.4005253E-04)
number of electron 560.0000362 magnetization
augmentation part 41.6707046 magnetization
Broyden mixing:
rms(total) = 0.39778E-02 rms(broyden)= 0.39716E-02
rms(prec ) = 0.52067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
4.8646 2.6196 2.2074 1.3859 1.2226 1.2226 1.0201 1.0201 0.7675 0.7675
0.8027 0.8027 0.4461 0.4461 0.4691 0.4691 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78163.82701068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91941811
PAW double counting = 82538.85224303 -82142.28353613
entropy T*S EENTRO = 0.14918102
eigenvalues EBANDS = -5194.96497095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58326808 eV
energy without entropy = -846.73244910 energy(sigma->0) = -846.63299509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1264373E-02 (-0.1095598E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6704652 magnetization
Broyden mixing:
rms(total) = 0.21723E-02 rms(broyden)= 0.21646E-02
rms(prec ) = 0.28756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
5.8746 2.6494 2.4712 1.7272 1.0633 1.0633 1.0583 1.0583 1.0223 1.0223
0.7453 0.7453 0.6900 0.4461 0.4461 0.4695 0.4695 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78165.67917086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92200592
PAW double counting = 82547.98015417 -82151.41390146
entropy T*S EENTRO = 0.14909871
eigenvalues EBANDS = -5193.11412646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58453245 eV
energy without entropy = -846.73363116 energy(sigma->0) = -846.63423202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.6260212E-03 (-0.6386079E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6703940 magnetization
Broyden mixing:
rms(total) = 0.12763E-02 rms(broyden)= 0.12685E-02
rms(prec ) = 0.16725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
6.4233 2.7589 2.4201 1.9901 1.3345 1.3345 1.0184 1.0184 1.0286 1.0286
0.7287 0.7287 0.7798 0.7798 0.4461 0.4461 0.4691 0.4691 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78166.67079021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92249068
PAW double counting = 82553.84559799 -82157.28078433
entropy T*S EENTRO = 0.14899464
eigenvalues EBANDS = -5192.12207476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58515848 eV
energy without entropy = -846.73415312 energy(sigma->0) = -846.63482336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.3388178E-03 (-0.2399032E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6704875 magnetization
Broyden mixing:
rms(total) = 0.11562E-02 rms(broyden)= 0.11438E-02
rms(prec ) = 0.14262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
7.2230 3.1590 2.5402 2.2573 1.2549 1.2549 0.9824 0.9824 1.1422 1.0353
1.0353 0.7544 0.7544 0.8842 0.7292 0.4461 0.4461 0.4693 0.4693 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78166.93556780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92051733
PAW double counting = 82552.33758536 -82155.77282528
entropy T*S EENTRO = 0.14889013
eigenvalues EBANDS = -5191.85550455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58549729 eV
energy without entropy = -846.73438742 energy(sigma->0) = -846.63512734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2115381E-03 (-0.1482753E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6705099 magnetization
Broyden mixing:
rms(total) = 0.61733E-03 rms(broyden)= 0.61651E-03
rms(prec ) = 0.73182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
7.4298 3.0496 2.4879 2.4879 1.6781 1.2208 1.2208 1.0255 1.0255 1.0402
1.0402 0.7521 0.7521 0.8157 0.8157 0.6984 0.4461 0.4461 0.4693 0.4693
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78167.22074815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92046138
PAW double counting = 82552.45773741 -82155.89320280
entropy T*S EENTRO = 0.14885271
eigenvalues EBANDS = -5191.57021690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58570883 eV
energy without entropy = -846.73456154 energy(sigma->0) = -846.63532640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4259984E-04 (-0.6785518E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6704933 magnetization
Broyden mixing:
rms(total) = 0.52275E-03 rms(broyden)= 0.52200E-03
rms(prec ) = 0.64727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
7.3970 3.0623 2.4258 2.4258 1.9354 1.2584 1.2584 1.0364 1.0364 1.0460
1.0460 0.7497 0.7497 0.7611 0.7611 0.6605 0.4461 0.4461 0.2477 0.4693
0.4693 0.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78167.26023861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92085036
PAW double counting = 82551.38057347 -82154.81576942
entropy T*S EENTRO = 0.14885349
eigenvalues EBANDS = -5191.53142824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58575143 eV
energy without entropy = -846.73460492 energy(sigma->0) = -846.63536926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1535833E-04 (-0.2126107E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6705012 magnetization
Broyden mixing:
rms(total) = 0.45295E-03 rms(broyden)= 0.45277E-03
rms(prec ) = 0.54945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
7.6235 3.3498 2.6634 2.5329 2.2185 1.2523 1.2523 1.0804 1.0804 0.9994
0.9994 1.0501 1.0501 0.7499 0.7499 0.8109 0.8109 0.6958 0.4461 0.4461
0.2477 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78167.26267018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92079493
PAW double counting = 82551.21330732 -82154.64847093
entropy T*S EENTRO = 0.14885569
eigenvalues EBANDS = -5191.52899114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58576679 eV
energy without entropy = -846.73462248 energy(sigma->0) = -846.63538535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3085641E-04 (-0.2179249E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6704890 magnetization
Broyden mixing:
rms(total) = 0.31483E-03 rms(broyden)= 0.31412E-03
rms(prec ) = 0.38229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
7.9138 3.9163 2.5976 2.5976 2.1832 1.0997 1.0997 1.1640 1.1640 1.0805
1.0031 1.0031 0.9947 0.9947 0.7496 0.7496 0.8420 0.8420 0.2477 0.4461
0.4461 0.6837 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78167.27064641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92099639
PAW double counting = 82550.58308770 -82154.01816667
entropy T*S EENTRO = 0.14881652
eigenvalues EBANDS = -5191.52129271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58579765 eV
energy without entropy = -846.73461417 energy(sigma->0) = -846.63540315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6704839E-05 (-0.1046484E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6704890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.85423653
-Hartree energ DENC = -78167.27002525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92096901
PAW double counting = 82550.52229079 -82153.95737762
entropy T*S EENTRO = 0.14880275
eigenvalues EBANDS = -5191.52187155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58580435 eV
energy without entropy = -846.73460710 energy(sigma->0) = -846.63540527
--------------------------------------------------------------------------------------------------------
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 -90.0935 2 -90.1105 3 -90.1355 4 -89.9194 5 -89.9681
6 -90.1052 7 -90.2722 8 -90.0441 9 -90.0658 10 -89.6263
11 -89.9189 12 -90.2174 13 -90.1029 14 -90.0219 15 -90.2191
16 -90.0702 17 -90.9545 18 -89.9232 19 -90.1893 20 -90.0732
21 -90.2510 22 -90.0151 23 -89.9974 24 -90.5403 25 -89.9241
26 -90.3379 27 -90.0843 28 -91.0714 29 -90.6409 30 -90.4109
31 -90.1079 32 -75.4733 33 -76.0877 34 -75.9854 35 -76.0137
36 -76.4680 37 -75.9428 38 -75.9805 39 -75.6573 40 -75.9859
41 -76.1358 42 -76.0072 43 -75.7414 44 -75.9709 45 -76.2487
46 -75.9443 47 -76.4857 48 -75.4557 49 -75.9353 50 -75.9405
51 -75.8518 52 -76.4548 53 -76.0552 54 -75.9973 55 -76.1092
56 -75.9934 57 -76.1014 58 -76.0032 59 -76.1508 60 -75.9400
61 -75.9089 62 -76.3326 63 -75.4619 64 -76.2597 65 -75.9465
66 -76.6990 67 -76.5011 68 -76.2026 69 -75.9477 70 -76.3994
71 -76.0057 72 -76.1855 73 -75.9993 74 -76.3429 75 -76.0124
76 -76.5137 77 -76.0631 78 -76.1989 79 -75.4600 80 -75.8830
81 -75.9279 82 -76.3865 83 -76.5058 84 -75.9916 85 -75.9761
86 -76.7221 87 -76.0154 88 -76.3192 89 -76.0117 90 -76.2419
91 -75.9495 92 -76.0052 93 -75.9634 94 -75.7731 95 -76.2430
96 -76.2045 97 -76.1504 98 -76.1284 99 -75.7432 100 -75.7722
101 -75.9625 102 -38.9532 103 -40.6988 104 -38.9663 105 -40.6776
106 -38.9354 107 -40.7260 108 -38.9537 109 -40.7319 110 -40.2029
111 -40.2208 112 -40.4200 113 -39.9846 114 -39.7718 115 -40.1110
116 -40.3757 117 -40.1536
E-fermi : -2.3037 XC(G=0): -6.1304 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2017 2.00000
2 -21.6823 2.00000
3 -21.6236 2.00000
4 -21.5244 2.00000
5 -21.4967 2.00000
6 -21.3803 2.00000
7 -21.3725 2.00000
8 -21.3450 2.00000
9 -21.3143 2.00000
10 -21.2807 2.00000
11 -21.2687 2.00000
12 -21.2504 2.00000
13 -21.1779 2.00000
14 -21.1076 2.00000
15 -21.0159 2.00000
16 -20.9686 2.00000
17 -20.9196 2.00000
18 -20.9092 2.00000
19 -20.8173 2.00000
20 -20.8137 2.00000
21 -20.7699 2.00000
22 -20.7634 2.00000
23 -20.7475 2.00000
24 -20.6900 2.00000
25 -20.5891 2.00000
26 -20.5224 2.00000
27 -20.4448 2.00000
28 -20.4066 2.00000
29 -20.3383 2.00000
30 -20.3224 2.00000
31 -20.3073 2.00000
32 -20.2753 2.00000
33 -20.2492 2.00000
34 -20.1841 2.00000
35 -20.1745 2.00000
36 -20.1153 2.00000
37 -20.1003 2.00000
38 -20.0790 2.00000
39 -20.0522 2.00000
40 -20.0273 2.00000
41 -19.9952 2.00000
42 -19.9471 2.00000
43 -19.9308 2.00000
44 -19.9106 2.00000
45 -19.8755 2.00000
46 -19.8490 2.00000
47 -19.8257 2.00000
48 -19.8121 2.00000
49 -19.7991 2.00000
50 -19.7436 2.00000
51 -19.7296 2.00000
52 -19.7227 2.00000
53 -19.7030 2.00000
54 -19.6845 2.00000
55 -19.6680 2.00000
56 -19.6643 2.00000
57 -19.6594 2.00000
58 -19.6542 2.00000
59 -19.6356 2.00000
60 -19.6351 2.00000
61 -19.6264 2.00000
62 -19.6176 2.00000
63 -19.6137 2.00000
64 -19.5958 2.00000
65 -19.5816 2.00000
66 -19.5671 2.00000
67 -19.5568 2.00000
68 -19.5481 2.00000
69 -19.5443 2.00000
70 -19.4210 2.00000
71 -11.5297 2.00000
72 -11.0959 2.00000
73 -11.0122 2.00000
74 -10.7622 2.00000
75 -10.7535 2.00000
76 -10.7160 2.00000
77 -10.6938 2.00000
78 -10.6561 2.00000
79 -10.6217 2.00000
80 -10.4857 2.00000
81 -10.3294 2.00000
82 -9.9651 2.00000
83 -9.9497 2.00000
84 -9.8879 2.00000
85 -9.7787 2.00000
86 -9.7638 2.00000
87 -9.7439 2.00000
88 -9.6845 2.00000
89 -9.6752 2.00000
90 -9.5779 2.00000
91 -9.5565 2.00000
92 -9.2458 2.00000
93 -9.0092 2.00000
94 -8.8981 2.00000
95 -8.8625 2.00000
96 -8.7949 2.00000
97 -8.7384 2.00000
98 -8.7222 2.00000
99 -8.6184 2.00000
100 -8.5711 2.00000
101 -8.5425 2.00000
102 -8.5011 2.00000
103 -8.4158 2.00000
104 -8.3492 2.00000
105 -8.2950 2.00000
106 -8.2365 2.00000
107 -8.1735 2.00000
108 -8.1144 2.00000
109 -8.0302 2.00000
110 -8.0167 2.00000
111 -8.0088 2.00000
112 -7.9858 2.00000
113 -7.9002 2.00000
114 -7.8788 2.00000
115 -7.8733 2.00000
116 -7.8288 2.00000
117 -7.8148 2.00000
118 -7.7983 2.00000
119 -7.7469 2.00000
120 -7.7181 2.00000
121 -7.6924 2.00000
122 -7.6454 2.00000
123 -7.6446 2.00000
124 -7.6017 2.00000
125 -7.5583 2.00000
126 -7.5298 2.00000
127 -7.5105 2.00000
128 -7.4740 2.00000
129 -7.4614 2.00000
130 -7.4482 2.00000
131 -7.4026 2.00000
132 -7.3954 2.00000
133 -7.3451 2.00000
134 -7.3308 2.00000
135 -7.3290 2.00000
136 -7.2424 2.00000
137 -7.1888 2.00000
138 -7.1734 2.00000
139 -6.9568 2.00000
140 -6.8653 2.00000
141 -6.7257 2.00000
142 -6.3520 2.00000
143 -6.0642 2.00000
144 -5.8128 2.00000
145 -5.7374 2.00000
146 -5.6608 2.00000
147 -5.6593 2.00000
148 -5.5823 2.00000
149 -5.4991 2.00000
150 -5.4701 2.00000
151 -5.4227 2.00000
152 -5.4043 2.00000
153 -5.3815 2.00000
154 -5.3464 2.00000
155 -5.3303 2.00000
156 -5.2861 2.00000
157 -5.2701 2.00000
158 -5.2669 2.00000
159 -5.2406 2.00000
160 -5.2139 2.00000
161 -5.1937 2.00000
162 -5.1534 2.00000
163 -5.1348 2.00000
164 -5.1215 2.00000
165 -5.1048 2.00000
166 -5.0862 2.00000
167 -5.0327 2.00000
168 -4.9921 2.00000
169 -4.9572 2.00000
170 -4.9295 2.00000
171 -4.9049 2.00000
172 -4.8837 2.00000
173 -4.8759 2.00000
174 -4.8339 2.00000
175 -4.8224 2.00000
176 -4.8075 2.00000
177 -4.7824 2.00000
178 -4.7538 2.00000
179 -4.7069 2.00000
180 -4.6982 2.00000
181 -4.6679 2.00000
182 -4.6407 2.00000
183 -4.6345 2.00000
184 -4.6213 2.00000
185 -4.5791 2.00000
186 -4.5601 2.00000
187 -4.5447 2.00000
188 -4.5348 2.00000
189 -4.5338 2.00000
190 -4.5127 2.00000
191 -4.4961 2.00000
192 -4.4415 2.00000
193 -4.4298 2.00000
194 -4.4101 2.00000
195 -4.3999 2.00000
196 -4.3930 2.00000
197 -4.3434 2.00000
198 -4.3363 2.00000
199 -4.3249 2.00000
200 -4.2753 2.00000
201 -4.2443 2.00000
202 -4.2044 2.00000
203 -4.1796 2.00000
204 -4.1570 2.00000
205 -4.1425 2.00000
206 -4.1256 2.00000
207 -4.1086 2.00000
208 -4.0793 2.00000
209 -4.0612 2.00000
210 -4.0407 2.00000
211 -4.0351 2.00000
212 -4.0186 2.00000
213 -3.9750 2.00000
214 -3.9050 2.00000
215 -3.8816 2.00000
216 -3.8631 2.00000
217 -3.8396 2.00000
218 -3.8058 2.00000
219 -3.7819 2.00000
220 -3.7695 2.00000
221 -3.7569 2.00000
222 -3.7322 2.00000
223 -3.7142 2.00000
224 -3.6863 2.00000
225 -3.6556 2.00000
226 -3.6229 2.00000
227 -3.6112 2.00000
228 -3.5900 2.00000
229 -3.5819 2.00000
230 -3.5719 2.00000
231 -3.5565 2.00000
232 -3.5515 2.00000
233 -3.5383 2.00000
234 -3.4833 2.00000
235 -3.4752 2.00000
236 -3.4205 2.00000
237 -3.4169 2.00000
238 -3.4022 2.00000
239 -3.3792 2.00000
240 -3.3645 2.00000
241 -3.3576 2.00000
242 -3.3146 2.00000
243 -3.2927 2.00000
244 -3.2753 2.00000
245 -3.2446 2.00000
246 -3.2107 2.00000
247 -3.1878 2.00000
248 -3.1654 2.00000
249 -3.1549 2.00000
250 -3.1489 2.00000
251 -3.1206 2.00000
252 -3.1062 2.00000
253 -3.0783 2.00000
254 -3.0506 2.00000
255 -3.0269 2.00000
256 -3.0043 2.00001
257 -2.9940 2.00001
258 -2.9604 2.00004
259 -2.9571 2.00004
260 -2.9407 2.00006
261 -2.9332 2.00008
262 -2.9001 2.00021
263 -2.8806 2.00035
264 -2.8596 2.00061
265 -2.8497 2.00078
266 -2.8020 2.00241
267 -2.7528 2.00669
268 -2.7394 2.00862
269 -2.6943 2.01857
270 -2.6663 2.02788
271 -2.6576 2.03129
272 -2.6030 2.05561
273 -2.5493 2.07091
274 -2.5420 2.07055
275 -2.5043 2.05086
276 -2.4904 2.03346
277 -2.4553 1.95691
278 -2.4283 1.85991
279 -2.4028 1.73488
280 -2.3940 1.68424
281 2.7042 -0.00000
282 3.1119 0.00000
283 3.6607 0.00000
284 4.0629 0.00000
285 4.3676 0.00000
286 4.3860 0.00000
287 4.4809 0.00000
288 4.5871 0.00000
289 4.6697 0.00000
290 4.8556 0.00000
291 4.9920 0.00000
292 5.0845 0.00000
293 5.1106 0.00000
294 5.2632 0.00000
295 5.2978 0.00000
296 5.3533 0.00000
297 5.3958 0.00000
298 5.4522 0.00000
299 5.5157 0.00000
300 5.5620 0.00000
301 5.5804 0.00000
302 5.7430 0.00000
303 5.7860 0.00000
304 5.8272 0.00000
305 5.8872 0.00000
306 5.9587 0.00000
307 6.0234 0.00000
308 6.1283 0.00000
309 6.1525 0.00000
310 6.2343 0.00000
311 6.2398 0.00000
312 6.2799 0.00000
313 6.3284 0.00000
314 6.3793 0.00000
315 6.4270 0.00000
316 6.4395 0.00000
317 6.4753 0.00000
318 6.5002 0.00000
319 6.5489 0.00000
320 6.5708 0.00000
321 6.6167 0.00000
322 6.6219 0.00000
323 6.6457 0.00000
324 6.7101 0.00000
325 6.7309 0.00000
326 6.7817 0.00000
327 6.7951 0.00000
328 6.8223 0.00000
329 6.8589 0.00000
330 6.8939 0.00000
331 6.9214 0.00000
332 6.9445 0.00000
333 6.9607 0.00000
334 7.0046 0.00000
335 7.0232 0.00000
336 7.0734 0.00000
337 7.1040 0.00000
338 7.1235 0.00000
339 7.1312 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1829 2.00000
2 -21.7187 2.00000
3 -21.5891 2.00000
4 -21.5269 2.00000
5 -21.4595 2.00000
6 -21.4459 2.00000
7 -21.4068 2.00000
8 -21.3413 2.00000
9 -21.2802 2.00000
10 -21.2562 2.00000
11 -21.2308 2.00000
12 -21.1907 2.00000
13 -21.1542 2.00000
14 -21.1368 2.00000
15 -21.1202 2.00000
16 -21.0877 2.00000
17 -21.0328 2.00000
18 -20.9832 2.00000
19 -20.8014 2.00000
20 -20.7702 2.00000
21 -20.7367 2.00000
22 -20.7239 2.00000
23 -20.6652 2.00000
24 -20.6237 2.00000
25 -20.4996 2.00000
26 -20.4796 2.00000
27 -20.4506 2.00000
28 -20.4255 2.00000
29 -20.4146 2.00000
30 -20.3711 2.00000
31 -20.2727 2.00000
32 -20.2425 2.00000
33 -20.1940 2.00000
34 -20.1734 2.00000
35 -20.1514 2.00000
36 -20.1494 2.00000
37 -20.1264 2.00000
38 -20.0605 2.00000
39 -20.0315 2.00000
40 -20.0209 2.00000
41 -19.9725 2.00000
42 -19.9409 2.00000
43 -19.9103 2.00000
44 -19.8875 2.00000
45 -19.8771 2.00000
46 -19.8571 2.00000
47 -19.8381 2.00000
48 -19.8217 2.00000
49 -19.7811 2.00000
50 -19.7797 2.00000
51 -19.7534 2.00000
52 -19.7201 2.00000
53 -19.7087 2.00000
54 -19.7010 2.00000
55 -19.6828 2.00000
56 -19.6670 2.00000
57 -19.6586 2.00000
58 -19.6567 2.00000
59 -19.6460 2.00000
60 -19.6400 2.00000
61 -19.6363 2.00000
62 -19.6282 2.00000
63 -19.6238 2.00000
64 -19.6095 2.00000
65 -19.5946 2.00000
66 -19.5674 2.00000
67 -19.5600 2.00000
68 -19.5477 2.00000
69 -19.5447 2.00000
70 -19.4178 2.00000
71 -11.2997 2.00000
72 -11.2091 2.00000
73 -10.9970 2.00000
74 -10.8977 2.00000
75 -10.8523 2.00000
76 -10.6842 2.00000
77 -10.5206 2.00000
78 -10.4948 2.00000
79 -10.4504 2.00000
80 -10.4156 2.00000
81 -10.3737 2.00000
82 -10.3334 2.00000
83 -10.3051 2.00000
84 -10.1750 2.00000
85 -9.8470 2.00000
86 -9.7948 2.00000
87 -9.7900 2.00000
88 -9.6667 2.00000
89 -9.3133 2.00000
90 -9.1571 2.00000
91 -9.1268 2.00000
92 -9.0642 2.00000
93 -9.0554 2.00000
94 -9.0312 2.00000
95 -8.9981 2.00000
96 -8.9186 2.00000
97 -8.8884 2.00000
98 -8.7886 2.00000
99 -8.7294 2.00000
100 -8.6880 2.00000
101 -8.5662 2.00000
102 -8.5081 2.00000
103 -8.3861 2.00000
104 -8.3486 2.00000
105 -8.2625 2.00000
106 -8.2224 2.00000
107 -8.1492 2.00000
108 -8.0804 2.00000
109 -8.0492 2.00000
110 -8.0197 2.00000
111 -8.0121 2.00000
112 -8.0029 2.00000
113 -7.9359 2.00000
114 -7.8638 2.00000
115 -7.8386 2.00000
116 -7.8177 2.00000
117 -7.8093 2.00000
118 -7.7670 2.00000
119 -7.7440 2.00000
120 -7.6996 2.00000
121 -7.6661 2.00000
122 -7.6005 2.00000
123 -7.5979 2.00000
124 -7.5606 2.00000
125 -7.5539 2.00000
126 -7.5392 2.00000
127 -7.5053 2.00000
128 -7.4906 2.00000
129 -7.4770 2.00000
130 -7.4469 2.00000
131 -7.4058 2.00000
132 -7.3886 2.00000
133 -7.3751 2.00000
134 -7.3506 2.00000
135 -7.3348 2.00000
136 -7.2899 2.00000
137 -7.2441 2.00000
138 -7.2216 2.00000
139 -6.9182 2.00000
140 -6.8552 2.00000
141 -6.7102 2.00000
142 -6.4012 2.00000
143 -5.9896 2.00000
144 -5.8518 2.00000
145 -5.7113 2.00000
146 -5.7015 2.00000
147 -5.6916 2.00000
148 -5.5765 2.00000
149 -5.5470 2.00000
150 -5.4479 2.00000
151 -5.4415 2.00000
152 -5.4083 2.00000
153 -5.3820 2.00000
154 -5.3558 2.00000
155 -5.3063 2.00000
156 -5.2720 2.00000
157 -5.2208 2.00000
158 -5.2134 2.00000
159 -5.1940 2.00000
160 -5.1790 2.00000
161 -5.1602 2.00000
162 -5.1312 2.00000
163 -5.1153 2.00000
164 -5.0860 2.00000
165 -5.0652 2.00000
166 -5.0632 2.00000
167 -5.0384 2.00000
168 -5.0135 2.00000
169 -4.9720 2.00000
170 -4.9611 2.00000
171 -4.9382 2.00000
172 -4.9211 2.00000
173 -4.9147 2.00000
174 -4.8902 2.00000
175 -4.8745 2.00000
176 -4.8367 2.00000
177 -4.8337 2.00000
178 -4.7511 2.00000
179 -4.7342 2.00000
180 -4.7110 2.00000
181 -4.6922 2.00000
182 -4.6613 2.00000
183 -4.6235 2.00000
184 -4.6030 2.00000
185 -4.5870 2.00000
186 -4.5580 2.00000
187 -4.5535 2.00000
188 -4.5234 2.00000
189 -4.5091 2.00000
190 -4.4674 2.00000
191 -4.4635 2.00000
192 -4.4388 2.00000
193 -4.4208 2.00000
194 -4.3966 2.00000
195 -4.3877 2.00000
196 -4.3646 2.00000
197 -4.3246 2.00000
198 -4.2819 2.00000
199 -4.2744 2.00000
200 -4.2650 2.00000
201 -4.2440 2.00000
202 -4.1997 2.00000
203 -4.1759 2.00000
204 -4.1278 2.00000
205 -4.1142 2.00000
206 -4.0914 2.00000
207 -4.0828 2.00000
208 -4.0423 2.00000
209 -4.0329 2.00000
210 -4.0078 2.00000
211 -3.9918 2.00000
212 -3.9619 2.00000
213 -3.9539 2.00000
214 -3.9460 2.00000
215 -3.9299 2.00000
216 -3.9095 2.00000
217 -3.8733 2.00000
218 -3.8414 2.00000
219 -3.7982 2.00000
220 -3.7916 2.00000
221 -3.7736 2.00000
222 -3.7501 2.00000
223 -3.7342 2.00000
224 -3.7189 2.00000
225 -3.7083 2.00000
226 -3.6694 2.00000
227 -3.6642 2.00000
228 -3.6239 2.00000
229 -3.6102 2.00000
230 -3.5999 2.00000
231 -3.5674 2.00000
232 -3.5646 2.00000
233 -3.5488 2.00000
234 -3.5070 2.00000
235 -3.4956 2.00000
236 -3.4527 2.00000
237 -3.4359 2.00000
238 -3.4201 2.00000
239 -3.3932 2.00000
240 -3.3815 2.00000
241 -3.3366 2.00000
242 -3.2789 2.00000
243 -3.2458 2.00000
244 -3.2436 2.00000
245 -3.2216 2.00000
246 -3.2132 2.00000
247 -3.1700 2.00000
248 -3.1632 2.00000
249 -3.1522 2.00000
250 -3.1425 2.00000
251 -3.1056 2.00000
252 -3.0696 2.00000
253 -3.0570 2.00000
254 -3.0458 2.00000
255 -3.0150 2.00001
256 -3.0019 2.00001
257 -2.9752 2.00002
258 -2.9667 2.00003
259 -2.9390 2.00007
260 -2.9238 2.00011
261 -2.9154 2.00013
262 -2.8866 2.00030
263 -2.8685 2.00048
264 -2.8416 2.00095
265 -2.8117 2.00194
266 -2.8046 2.00227
267 -2.7644 2.00533
268 -2.7201 2.01217
269 -2.7105 2.01431
270 -2.6942 2.01860
271 -2.6058 2.05438
272 -2.6035 2.05539
273 -2.5796 2.06499
274 -2.5436 2.07071
275 -2.5261 2.06635
276 -2.4945 2.03926
277 -2.4887 2.03097
278 -2.4635 1.97961
279 -2.4452 1.92484
280 -2.4130 1.78886
281 2.9739 -0.00000
282 3.5257 0.00000
283 3.6104 0.00000
284 3.7978 0.00000
285 4.0492 0.00000
286 4.2310 0.00000
287 4.4637 0.00000
288 4.6528 0.00000
289 4.7111 0.00000
290 4.7420 0.00000
291 4.7961 0.00000
292 4.8908 0.00000
293 5.0485 0.00000
294 5.1283 0.00000
295 5.1867 0.00000
296 5.3181 0.00000
297 5.4823 0.00000
298 5.5727 0.00000
299 5.6389 0.00000
300 5.6492 0.00000
301 5.7671 0.00000
302 5.7908 0.00000
303 5.8318 0.00000
304 5.9187 0.00000
305 5.9613 0.00000
306 5.9997 0.00000
307 6.0453 0.00000
308 6.1202 0.00000
309 6.1849 0.00000
310 6.2181 0.00000
311 6.2194 0.00000
312 6.2566 0.00000
313 6.2931 0.00000
314 6.3510 0.00000
315 6.4308 0.00000
316 6.4598 0.00000
317 6.4821 0.00000
318 6.5548 0.00000
319 6.5933 0.00000
320 6.6133 0.00000
321 6.6669 0.00000
322 6.6870 0.00000
323 6.7103 0.00000
324 6.7519 0.00000
325 6.7709 0.00000
326 6.8077 0.00000
327 6.8296 0.00000
328 6.8549 0.00000
329 6.8687 0.00000
330 6.9028 0.00000
331 6.9283 0.00000
332 6.9441 0.00000
333 6.9728 0.00000
334 6.9889 0.00000
335 7.0219 0.00000
336 7.0381 0.00000
337 7.0651 0.00000
338 7.1203 0.00000
339 7.1607 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1894 2.00000
2 -21.6690 2.00000
3 -21.5801 2.00000
4 -21.5396 2.00000
5 -21.4965 2.00000
6 -21.4554 2.00000
7 -21.4341 2.00000
8 -21.3023 2.00000
9 -21.2429 2.00000
10 -21.2305 2.00000
11 -21.2193 2.00000
12 -21.2134 2.00000
13 -21.1897 2.00000
14 -21.1239 2.00000
15 -21.1194 2.00000
16 -21.1150 2.00000
17 -21.1071 2.00000
18 -20.9165 2.00000
19 -20.8325 2.00000
20 -20.8051 2.00000
21 -20.7592 2.00000
22 -20.6796 2.00000
23 -20.6451 2.00000
24 -20.5557 2.00000
25 -20.5158 2.00000
26 -20.4862 2.00000
27 -20.4644 2.00000
28 -20.4200 2.00000
29 -20.4004 2.00000
30 -20.3842 2.00000
31 -20.3013 2.00000
32 -20.2301 2.00000
33 -20.1992 2.00000
34 -20.1953 2.00000
35 -20.1925 2.00000
36 -20.1711 2.00000
37 -20.0958 2.00000
38 -20.0500 2.00000
39 -20.0301 2.00000
40 -19.9941 2.00000
41 -19.9617 2.00000
42 -19.9268 2.00000
43 -19.9139 2.00000
44 -19.8919 2.00000
45 -19.8724 2.00000
46 -19.8456 2.00000
47 -19.8252 2.00000
48 -19.8094 2.00000
49 -19.7847 2.00000
50 -19.7510 2.00000
51 -19.7304 2.00000
52 -19.7200 2.00000
53 -19.7084 2.00000
54 -19.6991 2.00000
55 -19.6778 2.00000
56 -19.6642 2.00000
57 -19.6611 2.00000
58 -19.6562 2.00000
59 -19.6544 2.00000
60 -19.6435 2.00000
61 -19.6178 2.00000
62 -19.6118 2.00000
63 -19.6077 2.00000
64 -19.6054 2.00000
65 -19.6032 2.00000
66 -19.6008 2.00000
67 -19.5929 2.00000
68 -19.5902 2.00000
69 -19.5668 2.00000
70 -19.4143 2.00000
71 -11.3278 2.00000
72 -11.2633 2.00000
73 -11.0327 2.00000
74 -10.9138 2.00000
75 -10.7110 2.00000
76 -10.6344 2.00000
77 -10.5385 2.00000
78 -10.4539 2.00000
79 -10.4220 2.00000
80 -10.3673 2.00000
81 -10.3601 2.00000
82 -10.3517 2.00000
83 -10.3168 2.00000
84 -10.2644 2.00000
85 -9.9116 2.00000
86 -9.8944 2.00000
87 -9.6848 2.00000
88 -9.6539 2.00000
89 -9.2824 2.00000
90 -9.1351 2.00000
91 -9.1280 2.00000
92 -9.0810 2.00000
93 -9.0429 2.00000
94 -9.0373 2.00000
95 -8.9781 2.00000
96 -8.9684 2.00000
97 -8.9028 2.00000
98 -8.7213 2.00000
99 -8.6392 2.00000
100 -8.4953 2.00000
101 -8.4555 2.00000
102 -8.4507 2.00000
103 -8.4146 2.00000
104 -8.3866 2.00000
105 -8.3703 2.00000
106 -8.2836 2.00000
107 -8.2687 2.00000
108 -8.2371 2.00000
109 -8.2079 2.00000
110 -8.0871 2.00000
111 -8.0105 2.00000
112 -7.9605 2.00000
113 -7.9358 2.00000
114 -7.8723 2.00000
115 -7.8465 2.00000
116 -7.8139 2.00000
117 -7.7833 2.00000
118 -7.7760 2.00000
119 -7.7212 2.00000
120 -7.6688 2.00000
121 -7.6498 2.00000
122 -7.6270 2.00000
123 -7.5920 2.00000
124 -7.5729 2.00000
125 -7.5554 2.00000
126 -7.5412 2.00000
127 -7.5311 2.00000
128 -7.5133 2.00000
129 -7.4607 2.00000
130 -7.4445 2.00000
131 -7.4216 2.00000
132 -7.3985 2.00000
133 -7.3939 2.00000
134 -7.3387 2.00000
135 -7.2919 2.00000
136 -7.2781 2.00000
137 -7.2497 2.00000
138 -7.1817 2.00000
139 -6.9545 2.00000
140 -6.8605 2.00000
141 -6.7311 2.00000
142 -6.3472 2.00000
143 -6.0204 2.00000
144 -5.8240 2.00000
145 -5.6771 2.00000
146 -5.6321 2.00000
147 -5.5133 2.00000
148 -5.4931 2.00000
149 -5.4871 2.00000
150 -5.4557 2.00000
151 -5.4158 2.00000
152 -5.4063 2.00000
153 -5.3819 2.00000
154 -5.3753 2.00000
155 -5.3511 2.00000
156 -5.3195 2.00000
157 -5.3065 2.00000
158 -5.2883 2.00000
159 -5.2284 2.00000
160 -5.2115 2.00000
161 -5.1889 2.00000
162 -5.1457 2.00000
163 -5.1033 2.00000
164 -5.0847 2.00000
165 -5.0484 2.00000
166 -5.0361 2.00000
167 -5.0184 2.00000
168 -4.9950 2.00000
169 -4.9541 2.00000
170 -4.9460 2.00000
171 -4.9276 2.00000
172 -4.9065 2.00000
173 -4.8952 2.00000
174 -4.8880 2.00000
175 -4.8258 2.00000
176 -4.7978 2.00000
177 -4.7778 2.00000
178 -4.7462 2.00000
179 -4.7384 2.00000
180 -4.7076 2.00000
181 -4.6872 2.00000
182 -4.6744 2.00000
183 -4.6467 2.00000
184 -4.6353 2.00000
185 -4.6022 2.00000
186 -4.5958 2.00000
187 -4.5825 2.00000
188 -4.5663 2.00000
189 -4.5376 2.00000
190 -4.5233 2.00000
191 -4.4891 2.00000
192 -4.4558 2.00000
193 -4.4328 2.00000
194 -4.4040 2.00000
195 -4.3951 2.00000
196 -4.3691 2.00000
197 -4.3367 2.00000
198 -4.3213 2.00000
199 -4.2843 2.00000
200 -4.2512 2.00000
201 -4.2118 2.00000
202 -4.1832 2.00000
203 -4.1459 2.00000
204 -4.1305 2.00000
205 -4.1027 2.00000
206 -4.0801 2.00000
207 -4.0738 2.00000
208 -4.0539 2.00000
209 -4.0395 2.00000
210 -4.0217 2.00000
211 -4.0023 2.00000
212 -3.9706 2.00000
213 -3.9458 2.00000
214 -3.9252 2.00000
215 -3.9162 2.00000
216 -3.9010 2.00000
217 -3.8545 2.00000
218 -3.8472 2.00000
219 -3.8278 2.00000
220 -3.7973 2.00000
221 -3.7830 2.00000
222 -3.7495 2.00000
223 -3.7428 2.00000
224 -3.7282 2.00000
225 -3.6749 2.00000
226 -3.6642 2.00000
227 -3.6617 2.00000
228 -3.6223 2.00000
229 -3.6000 2.00000
230 -3.5833 2.00000
231 -3.5460 2.00000
232 -3.5432 2.00000
233 -3.5222 2.00000
234 -3.5017 2.00000
235 -3.4485 2.00000
236 -3.4367 2.00000
237 -3.4234 2.00000
238 -3.4153 2.00000
239 -3.3456 2.00000
240 -3.3349 2.00000
241 -3.3076 2.00000
242 -3.2735 2.00000
243 -3.2602 2.00000
244 -3.2421 2.00000
245 -3.2069 2.00000
246 -3.2019 2.00000
247 -3.1900 2.00000
248 -3.1840 2.00000
249 -3.1488 2.00000
250 -3.1369 2.00000
251 -3.1313 2.00000
252 -3.1082 2.00000
253 -3.0873 2.00000
254 -3.0674 2.00000
255 -3.0488 2.00000
256 -3.0413 2.00000
257 -3.0083 2.00001
258 -2.9808 2.00002
259 -2.9652 2.00003
260 -2.9499 2.00005
261 -2.9033 2.00019
262 -2.8877 2.00029
263 -2.8661 2.00051
264 -2.8494 2.00079
265 -2.8185 2.00165
266 -2.7990 2.00257
267 -2.7794 2.00392
268 -2.7365 2.00909
269 -2.7247 2.01124
270 -2.6858 2.02113
271 -2.6263 2.04493
272 -2.6037 2.05533
273 -2.5971 2.05818
274 -2.5432 2.07068
275 -2.5164 2.06106
276 -2.5050 2.05154
277 -2.4504 1.94206
278 -2.4284 1.86043
279 -2.4242 1.84223
280 -2.4167 1.80717
281 3.2012 0.00000
282 3.3738 0.00000
283 3.5865 0.00000
284 3.6065 0.00000
285 4.1055 0.00000
286 4.2265 0.00000
287 4.3871 0.00000
288 4.6299 0.00000
289 4.6672 0.00000
290 4.7091 0.00000
291 4.8818 0.00000
292 4.9019 0.00000
293 5.1207 0.00000
294 5.1626 0.00000
295 5.2979 0.00000
296 5.3466 0.00000
297 5.5216 0.00000
298 5.5820 0.00000
299 5.6460 0.00000
300 5.6694 0.00000
301 5.7313 0.00000
302 5.7363 0.00000
303 5.7920 0.00000
304 5.8431 0.00000
305 5.9064 0.00000
306 5.9550 0.00000
307 5.9989 0.00000
308 6.0783 0.00000
309 6.1565 0.00000
310 6.1861 0.00000
311 6.2639 0.00000
312 6.2742 0.00000
313 6.3031 0.00000
314 6.4143 0.00000
315 6.4484 0.00000
316 6.4842 0.00000
317 6.5037 0.00000
318 6.5154 0.00000
319 6.5511 0.00000
320 6.5773 0.00000
321 6.6398 0.00000
322 6.6772 0.00000
323 6.6871 0.00000
324 6.7271 0.00000
325 6.7814 0.00000
326 6.7864 0.00000
327 6.8514 0.00000
328 6.8783 0.00000
329 6.9060 0.00000
330 6.9303 0.00000
331 6.9552 0.00000
332 6.9756 0.00000
333 7.0125 0.00000
334 7.0232 0.00000
335 7.0595 0.00000
336 7.1008 0.00000
337 7.1110 0.00000
338 7.1384 0.00000
339 7.1643 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1720 2.00000
2 -21.6827 2.00000
3 -21.5528 2.00000
4 -21.5138 2.00000
5 -21.4692 2.00000
6 -21.4263 2.00000
7 -21.4056 2.00000
8 -21.3827 2.00000
9 -21.3737 2.00000
10 -21.3372 2.00000
11 -21.2826 2.00000
12 -21.2232 2.00000
13 -21.1684 2.00000
14 -21.0986 2.00000
15 -21.0813 2.00000
16 -21.0484 2.00000
17 -20.9613 2.00000
18 -20.9243 2.00000
19 -20.8929 2.00000
20 -20.8038 2.00000
21 -20.7660 2.00000
22 -20.7458 2.00000
23 -20.6633 2.00000
24 -20.5788 2.00000
25 -20.5379 2.00000
26 -20.5120 2.00000
27 -20.4383 2.00000
28 -20.4014 2.00000
29 -20.3396 2.00000
30 -20.3075 2.00000
31 -20.2730 2.00000
32 -20.2194 2.00000
33 -20.2105 2.00000
34 -20.1752 2.00000
35 -20.1456 2.00000
36 -20.0865 2.00000
37 -20.0399 2.00000
38 -20.0171 2.00000
39 -20.0076 2.00000
40 -20.0004 2.00000
41 -19.9926 2.00000
42 -19.9820 2.00000
43 -19.9443 2.00000
44 -19.9291 2.00000
45 -19.8749 2.00000
46 -19.8373 2.00000
47 -19.8339 2.00000
48 -19.8293 2.00000
49 -19.7893 2.00000
50 -19.7803 2.00000
51 -19.7491 2.00000
52 -19.7166 2.00000
53 -19.7064 2.00000
54 -19.7016 2.00000
55 -19.6801 2.00000
56 -19.6698 2.00000
57 -19.6670 2.00000
58 -19.6585 2.00000
59 -19.6482 2.00000
60 -19.6446 2.00000
61 -19.6374 2.00000
62 -19.6262 2.00000
63 -19.6199 2.00000
64 -19.6106 2.00000
65 -19.6031 2.00000
66 -19.5962 2.00000
67 -19.5950 2.00000
68 -19.5901 2.00000
69 -19.5825 2.00000
70 -19.4097 2.00000
71 -11.1595 2.00000
72 -11.0222 2.00000
73 -10.9587 2.00000
74 -10.9293 2.00000
75 -10.8982 2.00000
76 -10.7373 2.00000
77 -10.6874 2.00000
78 -10.6370 2.00000
79 -10.5805 2.00000
80 -10.5437 2.00000
81 -10.3462 2.00000
82 -10.2148 2.00000
83 -10.1948 2.00000
84 -10.1568 2.00000
85 -9.8154 2.00000
86 -9.7728 2.00000
87 -9.7362 2.00000
88 -9.5845 2.00000
89 -9.3695 2.00000
90 -9.2895 2.00000
91 -9.2423 2.00000
92 -9.1273 2.00000
93 -9.0234 2.00000
94 -8.9552 2.00000
95 -8.9231 2.00000
96 -8.8293 2.00000
97 -8.7473 2.00000
98 -8.6262 2.00000
99 -8.6231 2.00000
100 -8.6064 2.00000
101 -8.5631 2.00000
102 -8.4473 2.00000
103 -8.4401 2.00000
104 -8.4147 2.00000
105 -8.3787 2.00000
106 -8.3243 2.00000
107 -8.2919 2.00000
108 -8.2775 2.00000
109 -8.2382 2.00000
110 -8.0923 2.00000
111 -8.0051 2.00000
112 -7.9783 2.00000
113 -7.9008 2.00000
114 -7.8951 2.00000
115 -7.7669 2.00000
116 -7.7520 2.00000
117 -7.7451 2.00000
118 -7.7236 2.00000
119 -7.7132 2.00000
120 -7.6820 2.00000
121 -7.6624 2.00000
122 -7.6346 2.00000
123 -7.6142 2.00000
124 -7.5885 2.00000
125 -7.5483 2.00000
126 -7.5216 2.00000
127 -7.5085 2.00000
128 -7.4984 2.00000
129 -7.4819 2.00000
130 -7.4636 2.00000
131 -7.4458 2.00000
132 -7.4107 2.00000
133 -7.3810 2.00000
134 -7.3648 2.00000
135 -7.3193 2.00000
136 -7.2975 2.00000
137 -7.2755 2.00000
138 -7.2099 2.00000
139 -6.8999 2.00000
140 -6.8571 2.00000
141 -6.7272 2.00000
142 -6.4022 2.00000
143 -5.9607 2.00000
144 -5.8429 2.00000
145 -5.6677 2.00000
146 -5.6283 2.00000
147 -5.5573 2.00000
148 -5.5474 2.00000
149 -5.5355 2.00000
150 -5.4529 2.00000
151 -5.4356 2.00000
152 -5.3748 2.00000
153 -5.3699 2.00000
154 -5.3285 2.00000
155 -5.3086 2.00000
156 -5.2838 2.00000
157 -5.2668 2.00000
158 -5.2355 2.00000
159 -5.2097 2.00000
160 -5.1912 2.00000
161 -5.1640 2.00000
162 -5.1345 2.00000
163 -5.1164 2.00000
164 -5.0873 2.00000
165 -5.0843 2.00000
166 -5.0542 2.00000
167 -5.0464 2.00000
168 -5.0008 2.00000
169 -4.9970 2.00000
170 -4.9630 2.00000
171 -4.9580 2.00000
172 -4.9181 2.00000
173 -4.8812 2.00000
174 -4.8624 2.00000
175 -4.8269 2.00000
176 -4.8153 2.00000
177 -4.7603 2.00000
178 -4.7527 2.00000
179 -4.7444 2.00000
180 -4.7106 2.00000
181 -4.6826 2.00000
182 -4.6728 2.00000
183 -4.6643 2.00000
184 -4.6470 2.00000
185 -4.6323 2.00000
186 -4.6118 2.00000
187 -4.5917 2.00000
188 -4.5698 2.00000
189 -4.5392 2.00000
190 -4.5024 2.00000
191 -4.4886 2.00000
192 -4.4623 2.00000
193 -4.4246 2.00000
194 -4.4042 2.00000
195 -4.3808 2.00000
196 -4.3248 2.00000
197 -4.2999 2.00000
198 -4.2745 2.00000
199 -4.2534 2.00000
200 -4.1942 2.00000
201 -4.1835 2.00000
202 -4.1556 2.00000
203 -4.1327 2.00000
204 -4.1247 2.00000
205 -4.1097 2.00000
206 -4.0887 2.00000
207 -4.0679 2.00000
208 -4.0487 2.00000
209 -4.0391 2.00000
210 -4.0075 2.00000
211 -3.9978 2.00000
212 -3.9750 2.00000
213 -3.9269 2.00000
214 -3.9101 2.00000
215 -3.8919 2.00000
216 -3.8713 2.00000
217 -3.8618 2.00000
218 -3.8526 2.00000
219 -3.8118 2.00000
220 -3.8040 2.00000
221 -3.7729 2.00000
222 -3.7608 2.00000
223 -3.7429 2.00000
224 -3.7321 2.00000
225 -3.7277 2.00000
226 -3.6887 2.00000
227 -3.6744 2.00000
228 -3.6609 2.00000
229 -3.6526 2.00000
230 -3.6427 2.00000
231 -3.6213 2.00000
232 -3.5663 2.00000
233 -3.5644 2.00000
234 -3.5141 2.00000
235 -3.4712 2.00000
236 -3.4624 2.00000
237 -3.4344 2.00000
238 -3.4198 2.00000
239 -3.3837 2.00000
240 -3.3486 2.00000
241 -3.3233 2.00000
242 -3.3002 2.00000
243 -3.2741 2.00000
244 -3.2707 2.00000
245 -3.2534 2.00000
246 -3.1855 2.00000
247 -3.1624 2.00000
248 -3.1588 2.00000
249 -3.1360 2.00000
250 -3.1248 2.00000
251 -3.0814 2.00000
252 -3.0585 2.00000
253 -3.0417 2.00000
254 -3.0202 2.00000
255 -2.9943 2.00001
256 -2.9839 2.00002
257 -2.9722 2.00002
258 -2.9548 2.00004
259 -2.9350 2.00008
260 -2.9325 2.00008
261 -2.8994 2.00021
262 -2.8887 2.00028
263 -2.8737 2.00042
264 -2.8581 2.00063
265 -2.8242 2.00145
266 -2.8133 2.00186
267 -2.7896 2.00316
268 -2.7402 2.00850
269 -2.7173 2.01276
270 -2.6948 2.01842
271 -2.6322 2.04225
272 -2.5739 2.06682
273 -2.5646 2.06917
274 -2.5417 2.07052
275 -2.5299 2.06785
276 -2.5254 2.06606
277 -2.4940 2.03864
278 -2.4854 2.02573
279 -2.4673 1.98908
280 -2.4449 1.92373
281 3.4075 0.00000
282 3.6063 0.00000
283 3.9100 0.00000
284 3.9805 0.00000
285 4.0107 0.00000
286 4.0450 0.00000
287 4.1826 0.00000
288 4.2546 0.00000
289 4.5297 0.00000
290 4.5928 0.00000
291 4.7246 0.00000
292 4.7562 0.00000
293 4.8940 0.00000
294 5.0454 0.00000
295 5.2232 0.00000
296 5.2904 0.00000
297 5.3066 0.00000
298 5.4180 0.00000
299 5.4513 0.00000
300 5.5659 0.00000
301 5.6387 0.00000
302 5.7171 0.00000
303 5.8861 0.00000
304 6.0099 0.00000
305 6.0689 0.00000
306 6.1570 0.00000
307 6.1774 0.00000
308 6.2310 0.00000
309 6.3033 0.00000
310 6.3131 0.00000
311 6.3761 0.00000
312 6.4201 0.00000
313 6.4427 0.00000
314 6.4758 0.00000
315 6.5090 0.00000
316 6.5637 0.00000
317 6.5897 0.00000
318 6.6327 0.00000
319 6.6606 0.00000
320 6.6717 0.00000
321 6.7091 0.00000
322 6.7667 0.00000
323 6.7777 0.00000
324 6.8192 0.00000
325 6.8426 0.00000
326 6.8734 0.00000
327 6.8839 0.00000
328 6.9048 0.00000
329 6.9312 0.00000
330 6.9474 0.00000
331 6.9858 0.00000
332 7.0032 0.00000
333 7.0132 0.00000
334 7.0255 0.00000
335 7.0439 0.00000
336 7.0743 0.00000
337 7.1119 0.00000
338 7.1207 0.00000
339 7.1451 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 26.771 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.771 37.362 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.351 -7.074 0.205 0.025 0.073 -0.083 -0.012 -0.031
-7.074 3.879 -0.122 -0.017 -0.042 0.048 0.007 0.019
0.205 -0.122 5.978 0.056 -0.115 -1.968 -0.015 0.044
0.025 -0.017 0.056 6.435 0.021 -0.015 -2.145 -0.009
0.073 -0.042 -0.115 0.021 5.967 0.044 -0.009 -1.961
-0.083 0.048 -1.968 -0.015 0.044 0.668 0.005 -0.017
-0.012 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 57545.99409 57688.76942-69078.09834 24.40489 288.06122 -217.96941
Hartree 67681.41928 67416.79603-56930.98896 34.26852 281.42590 -101.77318
E(xc) -2611.38176 -2609.28142 -2611.07333 0.88771 -0.09000 -0.49921
Local ************************118117.21171 -33.77115 -571.18426 279.47436
n-local -802.36649 -794.40435 -778.15068 -8.82426 -1.14479 -2.28541
augment 337.24894 330.66522 328.82129 -0.48291 0.28276 2.72437
Kinetic 10564.78682 10459.29375 10428.08343 -9.71541 3.32045 41.24021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1900744 -24.7195245 -40.5976763 6.7673768 0.6712852 0.9117460
in kB -10.9405240 -17.8040308 -29.2401368 4.8741465 0.4834875 0.6566774
external PRESSURE = -19.3282305 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
-----------------------------------------------------------------------------------------------
0.424E+01 0.105E+02 0.736E+02 -.385E+01 -.976E+01 -.736E+02 -.427E+00 -.672E+00 -.778E-02 0.195E-03 0.556E-04 -.981E-03
0.225E+01 0.765E+01 0.232E+03 -.239E+01 -.742E+01 -.231E+03 0.737E-01 -.279E+00 -.387E+00 0.298E-03 0.707E-04 -.382E-03
0.386E+02 0.537E+02 -.456E+03 -.384E+02 -.549E+02 0.456E+03 -.217E+00 0.129E+01 -.324E+00 0.238E-03 -.588E-05 -.615E-04
0.211E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.329E+00 -.270E+01 0.137E+01 0.398E-04 0.677E-04 0.840E-03
0.153E+02 -.190E+01 -.750E+02 -.129E+02 0.259E+01 0.754E+02 -.261E+01 -.400E+00 -.104E+01 -.171E-03 -.958E-04 -.116E-02
0.817E+01 0.259E+00 0.376E+03 -.795E+01 -.966E-01 -.376E+03 -.197E+00 -.155E+00 0.181E+00 0.202E-03 -.102E-03 0.368E-03
-.123E+02 0.454E+01 -.220E+03 0.643E+01 -.207E+01 0.221E+03 0.579E+01 -.252E+01 -.119E+01 0.344E-03 0.595E-04 -.132E-02
0.904E-03 0.586E+00 0.752E+02 -.930E-03 -.633E+00 -.752E+02 -.384E-01 -.881E-01 0.851E-01 0.131E-03 -.377E-04 -.971E-03
-.325E+00 0.581E+01 0.228E+03 0.306E+00 -.543E+01 -.228E+03 0.396E-01 -.365E+00 -.293E+00 0.281E-03 0.207E-04 -.359E-03
0.176E+02 -.517E+02 -.453E+03 -.182E+02 0.527E+02 0.454E+03 0.582E+00 -.991E+00 -.105E+01 0.539E-03 -.336E-03 -.103E-02
0.294E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.243E+00 -.260E+01 0.153E+01 0.320E-03 -.347E-04 0.894E-03
0.116E+02 0.317E+01 -.100E+03 -.109E+02 -.336E+01 0.994E+02 -.451E+00 0.126E+00 0.478E+00 -.548E-04 0.904E-04 -.114E-02
0.663E+01 -.218E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.968E-01 -.264E-01 0.258E+00 0.246E-03 0.320E-04 0.422E-03
0.210E+01 0.114E+02 -.273E+03 -.952E+00 -.117E+02 0.274E+03 -.122E+01 0.340E+00 -.465E+00 0.447E-03 0.214E-03 -.129E-02
-.342E+01 -.200E+01 0.810E+02 0.354E+01 0.148E+01 -.814E+02 -.604E-01 0.427E+00 0.232E+00 -.127E-03 0.219E-04 -.903E-03
-.639E+01 0.632E+01 0.227E+03 0.640E+01 -.599E+01 -.228E+03 0.648E-01 -.325E+00 0.167E+00 -.302E-03 0.132E-03 -.223E-03
-.456E+02 0.916E+02 -.482E+03 0.426E+02 -.877E+02 0.480E+03 0.304E+01 -.383E+01 0.203E+01 -.851E-04 0.140E-03 -.256E-03
-.572E+01 -.442E+01 0.511E+03 0.527E+01 0.723E+01 -.513E+03 0.455E+00 -.280E+01 0.152E+01 -.304E-03 0.762E-04 0.114E-02
0.240E+01 -.162E+02 -.664E+02 -.283E+01 0.174E+02 0.660E+02 0.246E+00 -.359E+00 0.106E+00 0.692E-04 0.127E-04 -.123E-02
-.123E+01 0.605E+00 0.381E+03 0.128E+01 -.668E+00 -.381E+03 -.210E-01 0.690E-01 -.457E+00 -.817E-04 -.118E-03 0.242E-03
-.660E+01 -.215E+02 -.223E+03 0.941E+01 0.215E+02 0.221E+03 -.284E+01 -.780E-01 0.129E+01 -.218E-03 0.153E-04 -.933E-03
-.296E+01 -.814E+01 0.749E+02 0.279E+01 0.720E+01 -.745E+02 0.107E+00 0.883E+00 -.227E+00 -.249E-03 0.111E-04 -.775E-03
0.419E-02 0.457E+01 0.233E+03 0.277E+00 -.436E+01 -.233E+03 -.285E+00 -.180E+00 0.178E+00 -.158E-03 -.555E-04 -.132E-03
-.138E+02 -.831E+02 -.458E+03 0.112E+02 0.845E+02 0.463E+03 0.253E+01 -.138E+01 -.520E+01 -.164E-03 -.886E-04 -.301E-03
-.648E+01 -.667E+01 0.513E+03 0.589E+01 0.946E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 -.396E-03 0.343E-03 0.913E-03
-.384E+01 0.264E+01 -.103E+03 0.284E+01 -.412E+01 0.102E+03 0.136E+01 0.837E+00 0.240E+01 0.486E-04 0.218E-04 -.125E-02
-.262E+01 -.645E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.207E+00 0.391E+00 -.209E+00 -.180E-03 0.103E-03 0.419E-03
-.243E+02 0.230E+02 -.280E+03 0.213E+02 -.226E+02 0.279E+03 0.306E+01 -.377E+00 0.973E+00 -.354E-03 0.121E-03 -.928E-03
-.347E+02 0.241E+02 -.540E+03 0.389E+02 -.240E+02 0.537E+03 -.421E+01 -.175E+00 0.302E+01 -.197E-03 -.502E-03 0.107E-03
0.734E+01 0.642E+02 -.566E+03 -.928E+01 -.630E+02 0.563E+03 0.191E+01 -.106E+01 0.317E+01 0.183E-03 -.315E-04 0.335E-03
0.334E+02 -.196E+02 -.557E+03 -.299E+02 0.195E+02 0.561E+03 -.330E+01 0.216E-01 -.323E+01 0.238E-03 -.700E-03 0.797E-03
0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.408E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.339E-03 0.476E-04 0.729E-03
0.513E+02 -.267E+02 -.114E+03 -.617E+02 0.389E+02 0.127E+03 0.102E+02 -.121E+02 -.129E+02 -.426E-04 0.331E-04 -.160E-02
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.177E+01 -.459E+00 0.470E-03 0.272E-04 -.252E-03
0.723E+02 0.963E+02 -.346E+03 -.786E+02 -.107E+03 0.327E+03 0.629E+01 0.107E+02 0.188E+02 0.225E-03 -.308E-03 -.115E-02
-.384E+02 0.794E+02 0.863E+03 0.319E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.323E-03 0.354E-03 0.131E-02
-.635E+02 -.289E+02 0.696E+02 0.819E+02 0.383E+02 -.786E+02 -.184E+02 -.953E+01 0.896E+01 0.292E-03 -.183E-03 -.177E-02
-.857E+02 0.663E+01 0.448E+03 0.107E+03 -.920E+01 -.448E+03 -.212E+02 0.247E+01 -.266E+00 0.150E-03 -.185E-03 -.657E-04
0.450E+01 -.243E+02 -.642E+03 0.541E+01 0.112E+02 0.661E+03 -.992E+01 0.131E+02 -.187E+02 0.483E-03 -.978E-03 -.812E-03
0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.690E-04 0.874E-04 0.125E-02
0.612E+02 -.463E+01 -.969E+02 -.753E+02 0.116E+01 0.808E+02 0.135E+02 0.283E+01 0.174E+02 0.515E-03 -.129E-03 -.235E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.169E+01 -.212E+02 -.466E+01 0.298E-03 -.349E-03 0.782E-03
0.448E+02 -.729E+02 -.326E+03 -.508E+02 0.881E+02 0.342E+03 0.603E+01 -.152E+02 -.168E+02 -.209E-03 -.291E-03 -.182E-02
-.217E+02 0.970E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.506E-03 0.123E-03 -.125E-02
0.743E+02 0.901E+02 -.857E+03 -.779E+02 -.736E+02 0.887E+03 0.357E+01 -.165E+02 -.302E+02 -.180E-03 0.468E-03 -.281E-03
-.256E+02 -.456E+02 0.303E+03 0.321E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 -.447E-04 -.862E-05 -.931E-03
-.711E+02 0.125E+03 -.919E+03 0.753E+02 -.132E+03 0.942E+03 -.424E+01 0.690E+01 -.223E+02 -.257E-03 0.460E-05 0.138E-03
0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.913E+03 0.262E+02 0.448E+01 0.202E+02 0.355E-03 -.344E-03 0.170E-02
0.723E+02 -.439E+02 -.679E+02 -.879E+02 0.531E+02 0.770E+02 0.154E+02 -.906E+01 -.945E+01 -.169E-03 0.669E-04 -.180E-02
0.103E+03 -.249E+00 0.456E+03 -.127E+03 -.122E+01 -.456E+03 0.240E+02 0.155E+01 -.636E+00 0.466E-03 -.242E-04 -.724E-04
-.814E+02 0.322E+01 -.422E+03 0.997E+02 -.179E+02 0.407E+03 -.183E+02 0.147E+02 0.141E+02 0.110E-02 0.404E-03 -.227E-02
-.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.374E-03 0.299E-03 0.105E-02
-.510E+02 -.410E+02 0.611E+02 0.655E+02 0.517E+02 -.721E+02 -.146E+02 -.106E+02 0.110E+02 0.197E-03 0.553E-05 -.164E-02
-.893E+02 0.378E+01 0.447E+03 0.111E+03 -.549E+01 -.447E+03 -.219E+02 0.165E+01 -.435E+00 0.215E-03 0.102E-03 -.464E-04
-.693E+02 0.780E+02 -.705E+03 0.893E+02 -.873E+02 0.722E+03 -.200E+02 0.920E+01 -.168E+02 0.541E-03 0.554E-03 -.993E-03
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.223E+01 -.131E-03 0.243E-03 0.115E-02
0.425E+02 0.247E+02 -.142E+03 -.531E+02 -.288E+02 0.124E+03 0.111E+02 0.432E+01 0.169E+02 0.503E-03 0.151E-03 -.200E-02
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.595E-03 0.219E-04 0.928E-03
0.569E+02 0.143E+01 -.402E+03 -.686E+02 0.118E+01 0.420E+03 0.118E+02 -.259E+01 -.175E+02 -.148E-04 0.395E-03 -.186E-02
-.357E+02 0.773E+02 0.132E+03 0.452E+02 -.964E+02 -.119E+03 -.945E+01 0.191E+02 -.132E+02 0.440E-03 0.527E-04 -.139E-02
-.410E+02 -.393E+02 0.346E+03 0.518E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.570E-05 -.188E-03 -.754E-03
-.131E+03 -.931E+02 -.905E+03 0.144E+03 0.101E+03 0.926E+03 -.131E+02 -.755E+01 -.211E+02 -.515E-03 -.751E-03 0.534E-03
0.691E+02 -.473E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.411E-03 -.320E-04 0.148E-02
0.539E+02 -.193E+02 -.119E+03 -.669E+02 0.330E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.110E-03 -.485E-06 -.171E-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 -.289E-03 0.247E-03 0.200E-03
-.130E+02 0.113E+03 -.337E+03 0.282E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 -.608E-04 -.150E-04 -.108E-02
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.246E-03 0.184E-03 0.162E-02
-.773E+02 -.455E+02 0.116E+03 0.954E+02 0.569E+02 -.129E+03 -.180E+02 -.114E+02 0.135E+02 -.179E-03 -.527E-04 -.158E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.324E-03 -.740E-04 -.443E-03
-.645E+02 -.106E+03 -.482E+03 0.729E+02 0.130E+03 0.477E+03 -.833E+01 -.243E+02 0.533E+01 -.634E-03 -.532E-03 -.910E-03
-.871E-01 0.700E+02 0.696E+03 0.507E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.116E-03 0.128E-03 0.101E-02
0.777E+01 0.611E+02 -.124E+03 -.120E+02 -.768E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.669E-03 -.226E-03 -.143E-02
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.293E-03 -.425E-03 0.102E-02
-.268E+01 -.147E+03 -.322E+03 -.448E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 0.586E-04 0.480E-04 -.155E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.492E-03 0.459E-04 -.988E-03
0.220E+02 0.222E+03 -.892E+03 -.283E+02 -.246E+03 0.907E+03 0.627E+01 0.239E+02 -.149E+02 0.212E-03 0.299E-03 -.184E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.501E-04 0.666E-04 -.978E-03
0.805E+02 0.121E+03 -.992E+03 -.929E+02 -.124E+03 0.102E+04 0.124E+02 0.308E+01 -.290E+02 0.193E-03 0.239E-03 0.421E-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 -.252E-03 -.409E-03 0.241E-02
0.447E+02 -.573E+02 -.112E+03 -.559E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.759E-04 0.142E-03 -.168E-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 -.199E-03 -.449E-04 0.544E-03
0.939E+01 0.361E+01 -.491E+03 -.104E+02 -.183E+02 0.481E+03 0.988E+00 0.146E+02 0.107E+02 -.507E-03 0.141E-03 -.117E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.298E-03 0.618E-03 0.161E-02
-.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.224E-03 0.928E-04 -.149E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.355E-03 0.252E-03 -.195E-03
-.108E+03 0.609E+02 -.643E+03 0.127E+03 -.686E+02 0.651E+03 -.188E+02 0.772E+01 -.757E+01 -.512E-03 0.384E-03 -.913E-03
0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.114E-03 0.618E-04 0.100E-02
0.477E+02 0.638E+02 -.180E+03 -.616E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.507E-03 0.212E-03 -.157E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.504E-03 0.308E-04 0.948E-03
0.273E+02 0.172E+02 -.389E+03 -.374E+02 -.106E+02 0.401E+03 0.102E+02 -.657E+01 -.122E+02 -.455E-04 0.144E-03 -.154E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.461E-03 -.208E-04 -.103E-02
0.864E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.195E+02 -.329E+00 0.194E+02 0.718E-03 -.515E-03 -.191E-03
-.234E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.897E-05 0.561E-04 -.808E-03
0.243E+02 -.122E+03 -.862E+03 0.324E+01 0.100E+03 0.863E+03 -.274E+02 0.220E+02 -.735E+00 0.236E-03 -.488E-03 0.740E-03
0.866E+02 0.923E+02 -.918E+03 -.965E+02 -.959E+02 0.932E+03 0.980E+01 0.350E+01 -.137E+02 0.214E-03 -.702E-03 0.935E-03
0.146E+02 -.230E+02 -.508E+03 -.353E+02 0.496E+02 0.501E+03 0.207E+02 -.266E+02 0.699E+01 0.727E-03 -.472E-03 -.815E-03
-.785E+02 -.170E+03 -.945E+03 0.107E+03 0.164E+03 0.971E+03 -.283E+02 0.605E+01 -.259E+02 -.355E-03 0.211E-03 0.402E-04
-.119E+03 0.576E+01 -.920E+03 0.142E+03 0.250E+02 0.930E+03 -.229E+02 -.308E+02 -.105E+02 -.281E-03 -.701E-03 0.927E-03
0.743E+02 -.145E+03 -.682E+03 -.860E+02 0.167E+03 0.655E+03 0.116E+02 -.222E+02 0.267E+02 -.651E-03 0.134E-03 -.481E-03
-.111E+03 0.109E+03 -.921E+03 0.108E+03 -.146E+03 0.932E+03 0.278E+01 0.368E+02 -.115E+02 0.289E-03 -.111E-02 0.107E-02
0.151E+03 -.137E+03 -.848E+03 -.182E+03 0.159E+03 0.830E+03 0.301E+02 -.212E+02 0.173E+02 0.157E-04 -.729E-03 0.134E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.947E-04 0.142E-03 0.167E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.667E-04 0.771E-05 0.770E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.224E-04 -.171E-03 0.226E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.944E-04 0.958E-04 0.287E-05
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.103E-03 -.144E-03 0.226E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.581E-04 0.465E-05 0.639E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.852E-04 -.104E-03 0.329E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.500E-04 0.148E-03 0.733E-04
-.274E+02 0.401E+02 -.282E+02 0.326E+02 -.434E+02 0.235E+02 -.527E+01 0.338E+01 0.465E+01 0.119E-03 -.704E-04 -.260E-03
0.450E+02 0.543E+02 -.940E+02 -.507E+02 -.590E+02 0.906E+02 0.572E+01 0.463E+01 0.342E+01 -.129E-03 0.380E-04 -.135E-03
0.495E+02 -.743E+02 -.146E+03 -.546E+02 0.809E+02 0.145E+03 0.508E+01 -.654E+01 0.523E+00 -.695E-04 0.141E-03 0.158E-05
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.297E+00 -.567E-04 0.706E-04 0.129E-03
0.239E+02 -.585E+01 -.193E+03 -.283E+02 0.341E+01 0.199E+03 0.435E+01 0.246E+01 -.633E+01 -.307E-03 -.188E-03 0.331E-03
-.756E+02 -.543E+02 -.162E+03 0.818E+02 0.598E+02 0.164E+03 -.607E+01 -.555E+01 -.127E+01 -.979E-04 -.275E-03 0.139E-03
-.586E+01 -.378E+01 -.197E+03 0.809E+01 0.282E+01 0.206E+03 -.210E+01 0.897E+00 -.820E+01 -.479E-04 -.955E-04 -.247E-04
0.354E+02 -.781E+02 -.203E+03 -.377E+02 0.837E+02 0.210E+03 0.218E+01 -.543E+01 -.639E+01 -.139E-04 0.181E-03 0.422E-03
-----------------------------------------------------------------------------------------------
-.918E+02 -.846E+02 0.487E+02 0.213E-13 -.426E-13 0.233E-11 0.917E+02 0.846E+02 -.487E+02 0.146E-02 -.383E-02 -.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036590 0.030334 0.024376
3.58065 1.22216 7.20237 -0.060307 -0.053487 0.026750
2.96342 0.87600 14.28100 -0.052156 0.006727 -0.057691
0.91763 3.88766 3.51309 -0.025915 -0.007745 0.092751
0.84938 3.73618 10.84339 -0.184568 0.286730 -0.607087
3.36384 3.62790 5.36278 0.018111 0.007101 0.072490
3.32109 3.42509 12.58751 -0.037651 -0.049771 0.023683
1.19462 6.16473 8.95528 -0.038113 -0.135241 0.106081
3.63807 6.09720 7.19090 0.021036 0.017194 0.108030
3.08613 5.83477 14.38532 -0.027923 -0.014307 0.040321
1.04515 8.74535 3.44062 0.020219 -0.006424 0.099776
0.79931 8.55019 10.86674 0.210336 -0.063384 -0.061249
3.44327 8.50887 5.35962 -0.006566 -0.041544 0.103647
3.30618 8.20171 12.61773 -0.076766 0.062046 0.039816
6.02722 1.70194 9.06670 0.057159 -0.091969 -0.223640
8.41137 0.97806 7.22696 0.070167 0.002963 0.008764
7.90881 1.19764 14.45565 0.021332 -0.014540 -0.038522
5.75312 3.60997 3.48643 0.012898 0.016214 0.092202
5.78579 4.15253 10.80634 -0.184390 0.872763 -0.323347
8.19149 3.40094 5.38287 0.024823 0.006416 0.092819
8.10321 3.44995 12.56267 -0.029668 -0.045683 -0.060700
6.09912 6.62892 9.02959 -0.058648 -0.056259 0.117277
8.47371 5.90592 7.15372 -0.004228 0.033520 0.084163
7.93437 6.41199 15.30960 0.002775 -0.025089 -0.000159
5.82431 8.48726 3.46446 -0.001849 0.014936 0.092623
5.68854 9.02657 10.85883 0.362158 -0.647462 0.524082
8.28989 8.29991 5.31138 0.007106 -0.007421 0.133865
8.12871 8.34666 12.77672 0.003460 0.003188 -0.027618
9.39350 3.79148 15.23953 0.035111 -0.003541 0.051125
5.29517 2.13283 15.30724 -0.030124 0.064059 0.096324
6.08949 4.71503 16.91757 0.160288 -0.044617 -0.007859
0.63546 0.18203 2.42785 -0.012994 -0.007468 -0.033004
0.73207 0.31376 10.27931 -0.120301 0.015118 -0.091944
2.87554 2.37976 6.29488 -0.005810 0.043202 -0.022935
2.99030 1.84675 12.95798 -0.003316 0.005137 -0.002031
1.44258 2.65182 2.52740 0.007272 0.005406 -0.043764
1.45982 2.72874 9.72879 -0.024037 -0.075857 -0.032588
4.01271 4.80434 6.28263 0.007862 -0.109951 -0.060005
3.44398 4.31520 13.95052 -0.003580 0.010237 0.013555
4.47080 3.04400 4.31939 0.059039 -0.023180 -0.053694
4.30768 3.68722 11.26732 -0.500628 -0.646596 1.346670
2.10813 4.27747 4.56105 -0.071099 0.018520 -0.057777
1.86470 3.95749 12.05707 -0.002065 0.000924 -0.007152
2.54297 0.71836 8.35384 0.043487 -0.000732 -0.027221
1.46762 0.73593 14.92084 -0.011400 -0.018789 -0.017238
0.07447 1.44374 7.88135 -0.020458 0.027191 -0.041262
8.72758 2.26086 15.41241 0.017466 0.040300 0.005337
0.43282 5.10407 2.57692 0.003536 -0.001460 -0.021168
0.62879 5.16990 10.11027 -0.213318 0.096660 -0.308689
2.94232 7.26556 6.29074 -0.022766 0.083795 -0.068764
3.63703 6.70964 13.11960 -0.022904 0.005209 -0.071063
1.55355 7.46494 2.50534 0.001030 -0.013595 -0.035667
1.34154 7.61766 9.66182 -0.029767 0.080622 0.049540
4.04763 9.70253 6.29233 0.017729 -0.063818 -0.045384
3.62581 9.19971 13.86575 -0.001680 -0.050486 -0.030225
4.58206 7.92083 4.35471 0.065213 0.006846 -0.045808
4.22387 8.51366 11.33720 0.440145 0.289023 -0.565715
2.21342 9.14452 4.50882 -0.070665 0.019981 -0.058385
1.75656 8.45899 12.18020 0.052095 0.020854 0.027849
2.63791 5.65983 8.40368 0.023760 0.019106 -0.053854
0.21787 6.29261 7.66720 0.003777 0.042660 -0.052099
9.08124 5.31157 15.87046 0.026248 0.060618 -0.034132
5.37499 9.65934 2.45523 0.032336 -0.020120 -0.030133
5.54627 0.81586 10.35004 0.081318 -0.048322 0.240957
7.90330 1.93310 6.01566 -0.023701 0.065508 -0.032517
7.60776 1.95450 13.02596 -0.003424 0.022204 0.018339
6.27660 2.34148 2.54339 -0.003130 -0.009142 -0.037044
6.35765 3.19769 9.61702 0.054693 -0.044780 0.197047
8.50401 4.36893 6.64983 -0.003762 -0.109668 -0.088755
8.91014 4.19403 13.73446 0.013361 0.040600 0.033041
9.43985 3.24281 4.36181 0.097316 -0.018025 -0.077933
9.16057 3.21527 11.41894 1.125902 -0.283075 -1.761735
6.91752 3.98328 4.56456 -0.073665 0.020676 -0.055645
6.81707 4.26232 12.05935 0.015253 0.002194 0.015444
7.33201 0.98390 8.43668 -0.102332 0.031799 0.063789
6.50262 0.97177 15.28216 -0.024440 -0.031892 0.011084
4.89063 1.84584 7.92346 0.037906 0.016816 0.050624
3.84162 1.44120 15.54407 0.044005 0.062862 0.020445
5.33828 4.79881 2.48351 0.016466 0.009740 -0.049814
5.66636 5.67604 10.26968 -0.181822 0.020950 -0.311884
7.98832 6.81285 5.89714 -0.019471 0.073702 -0.067750
8.01468 7.00878 13.75414 -0.016760 -0.009513 0.043764
6.31671 7.20436 2.52549 0.008115 -0.000325 -0.032020
6.25662 8.12866 9.63391 -0.014033 0.112358 -0.056599
8.60621 9.23844 6.60336 0.005126 -0.078459 -0.065054
8.61188 9.53811 13.91198 -0.027642 0.031035 0.020418
9.53717 8.16664 4.29089 0.095826 -0.003978 -0.075916
9.06503 8.10797 11.39279 -0.918958 0.207486 1.933518
7.01990 8.89665 4.49628 -0.083348 0.052826 -0.079073
6.69380 8.85607 12.17101 0.020493 -0.000168 0.022831
7.50172 6.09504 8.43550 0.000403 -0.017489 -0.027540
6.54500 5.58601 15.58654 0.042428 0.044598 -0.035140
5.00684 6.67406 7.83667 -0.032424 0.014282 -0.082171
3.88885 6.02897 15.78329 0.094467 -0.210420 -0.285406
5.46401 3.29394 16.41406 0.000309 -0.156699 -0.062020
5.29986 2.70965 13.76256 -0.024605 0.015021 0.023369
8.11568 7.63501 16.38927 0.035027 0.002309 0.008745
1.17739 3.56327 15.73759 -0.014998 0.017672 -0.018407
1.53841 6.33916 14.56158 -0.041842 -0.001056 -0.026445
7.39096 4.23519 17.82424 0.000945 -0.040540 -0.011727
5.11237 5.55603 17.94274 -0.140908 0.066312 -0.242764
0.94317 1.12583 2.52410 -0.000772 -0.005398 0.006091
1.88421 2.93589 1.71068 0.006923 -0.012317 0.020449
0.87289 5.99837 2.57787 -0.000433 -0.008257 0.011596
1.98471 7.71363 1.67129 0.001190 -0.009727 0.035268
5.71013 0.85173 2.54231 0.001291 -0.014650 -0.011658
6.65283 2.60701 1.68821 0.002064 -0.006608 0.026011
5.71277 5.72099 2.54868 0.005610 -0.007009 0.008950
6.70632 7.45709 1.67235 0.007986 -0.012084 0.031775
5.97679 2.26914 13.20092 0.001775 0.009681 -0.002636
0.79165 0.17784 14.48610 0.006099 0.014781 0.009369
7.50857 8.38859 16.30094 0.004931 0.039238 0.024573
1.42213 2.61369 15.75945 -0.000392 0.013878 -0.002200
1.03139 6.02497 15.33737 -0.005954 0.010073 -0.024734
8.08086 4.90409 17.96147 0.075531 -0.001674 0.006990
5.37311 5.43744 18.86333 0.123480 -0.060462 0.359869
3.62256 6.64350 16.47191 -0.103152 0.208078 0.225885
-----------------------------------------------------------------------------------
total drift: -0.026490 -0.017279 0.020000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5858043515 eV
energy without entropy= -846.7346070966 energy(sigma->0) = -846.63540527
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.132
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
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 0.887 0.428 1.913
29 0.622 0.950 0.468 2.039
30 0.625 0.971 0.491 2.088
31 0.622 0.954 0.473 2.049
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
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 1.237 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
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 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.200
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 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.982 0.010 4.232
95 1.229 3.001 0.005 4.234
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.209
101 1.247 2.954 0.011 4.213
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.163
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.32 16.12 363.59
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1075.152
User time (sec): 862.002
System time (sec): 213.150
Elapsed time (sec): 1075.658
Maximum memory used (kb): 951584.
Average memory used (kb): N/A
Minor page faults: 318045
Major page faults: 0
Voluntary context switches: 25163