iterations/neb0_image09_iter27_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 04:29:52
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 0.305 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 0.352 0.538- 39 1.64 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 0.318 0.599 0.615- 39 1.62 94 1.63 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 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 1.57 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 0.657 0.653- 97 1.64 92 1.64 82 1.66 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.624 0.485 0.722- 101 1.64 95 1.65 100 1.66 92 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 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.64
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 0.192 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 0.375 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 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 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 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 0.200 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 1.57 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 0.668 0.098 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 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 0.824 0.719 0.587- 28 1.66 24 1.66
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 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
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 0.671 0.573 0.664- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.95 10 1.63
95 0.561 0.337 0.701- 30 1.61 31 1.65
96 0.544 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.757 0.434 0.760- 115 0.97 31 1.66
101 0.526 0.572 0.766- 116 0.98 31 1.64
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 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.501 0.766- 100 0.97
116 0.551 0.558 0.806- 101 0.98
117 0.372 0.684 0.703- 94 0.95
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
0.304642400 0.089573370 0.609502850
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341164320 0.351649070 0.537644020
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317997500 0.598890080 0.614885930
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339437750 0.841361790 0.538620750
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812046710 0.122137730 0.616755450
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831645100 0.353863800 0.536209680
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814214750 0.657405680 0.653113640
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834519740 0.856331900 0.545297810
0.964470950 0.388901560 0.650490370
0.544416960 0.217612210 0.653413820
0.623668550 0.485009370 0.721969160
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307424320 0.189492950 0.553024560
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354128480 0.442678920 0.596033410
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191640410 0.405954870 0.514761290
0.260968990 0.073721060 0.356579720
0.150971410 0.075504560 0.636820310
0.007642540 0.148162020 0.336411780
0.895709720 0.231775780 0.657711000
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374718030 0.688448070 0.560491640
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371821910 0.943302450 0.592043760
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180750520 0.867767910 0.519836170
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932950910 0.545644970 0.677153580
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781160010 0.200268600 0.555837840
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914304480 0.430335670 0.586337120
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699746630 0.437304860 0.514783010
0.752439570 0.100971920 0.360115750
0.667529130 0.097623970 0.651786000
0.501895550 0.189427200 0.338209490
0.395079950 0.147613550 0.663341140
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823673970 0.718846390 0.587004000
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885253840 0.978768450 0.593461430
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687313090 0.908851730 0.519541470
0.769855280 0.625497020 0.360065400
0.671294980 0.572908010 0.664342320
0.513820880 0.684917630 0.334504850
0.399036390 0.619382770 0.675102210
0.561179900 0.336854060 0.700519330
0.544483180 0.277282600 0.587669610
0.831622310 0.782256990 0.699343200
0.120947540 0.364947240 0.671866430
0.159041680 0.650766870 0.621724650
0.757300710 0.433685970 0.760339960
0.525919370 0.571542540 0.766069480
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
0.613768900 0.233020020 0.563342840
0.081292880 0.018383830 0.618367880
0.770334050 0.860281910 0.695481790
0.145906060 0.267452390 0.672650340
0.106392430 0.617644980 0.654565770
0.829268630 0.501453760 0.766343660
0.551120940 0.557668760 0.806273260
0.372215660 0.684351720 0.703317040
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
0.30464240 0.08957337 0.60950285
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34116432 0.35164907 0.53764402
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31799750 0.59889008 0.61488593
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33943775 0.84136179 0.53862075
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81204671 0.12213773 0.61675545
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83164510 0.35386380 0.53620968
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81421475 0.65740568 0.65311364
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83451974 0.85633190 0.54529781
0.96447095 0.38890156 0.65049037
0.54441696 0.21761221 0.65341382
0.62366855 0.48500937 0.72196916
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30742432 0.18949295 0.55302456
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35412848 0.44267892 0.59603341
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19164041 0.40595487 0.51476129
0.26096899 0.07372106 0.35657972
0.15097141 0.07550456 0.63682031
0.00764254 0.14816202 0.33641178
0.89570972 0.23177578 0.65771100
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37471803 0.68844807 0.56049164
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37182191 0.94330245 0.59204376
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18075052 0.86776791 0.51983617
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93295091 0.54564497 0.67715358
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78116001 0.20026860 0.55583784
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91430448 0.43033567 0.58633712
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69974663 0.43730486 0.51478301
0.75243957 0.10097192 0.36011575
0.66752913 0.09762397 0.65178600
0.50189555 0.18942720 0.33820949
0.39507995 0.14761355 0.66334114
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82367397 0.71884639 0.58700400
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88525384 0.97876845 0.59346143
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68731309 0.90885173 0.51954147
0.76985528 0.62549702 0.36006540
0.67129498 0.57290801 0.66434232
0.51382088 0.68491763 0.33450485
0.39903639 0.61938277 0.67510221
0.56117990 0.33685406 0.70051933
0.54448318 0.27728260 0.58766961
0.83162231 0.78225699 0.69934320
0.12094754 0.36494724 0.67186643
0.15904168 0.65076687 0.62172465
0.75730071 0.43368597 0.76033996
0.52591937 0.57154254 0.76606948
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
0.61376890 0.23302002 0.56334284
0.08129288 0.01838383 0.61836788
0.77033405 0.86028191 0.69548179
0.14590606 0.26745239 0.67265034
0.10639243 0.61764498 0.65456577
0.82926863 0.50145376 0.76634366
0.55112094 0.55766876 0.80627326
0.37221566 0.68435172 0.70331704
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96853303 0.87283158 14.27923773
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32441431 3.42658107 12.59575205
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09866940 5.83577658 14.40535080
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30759006 8.19849852 12.61863457
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91284300 1.19014913 14.44914932
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10381598 3.44816210 12.56214880
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93396907 6.40597132 15.30093736
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13182739 8.34437206 12.77506260
9.39811357 3.78958125 15.23948023
5.30497307 2.12048301 15.30796988
6.07722593 4.72608650 16.91406245
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99564095 1.84647994 12.95608242
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45074123 4.31360505 13.96368000
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86740548 3.95575416 12.05966278
2.54296535 0.71836160 8.35383557
1.47111373 0.73574059 14.91922244
0.07447136 1.44373813 7.88134753
8.72808214 2.25849737 15.40864284
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65137239 6.70845830 13.13101878
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62315167 9.19184093 13.87021176
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76129091 8.45580820 12.17855544
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09097221 5.31693919 15.86413738
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61187311 1.95148132 13.02199105
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90927543 4.19332848 13.73651842
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81855508 4.26123849 12.06017163
7.33201195 0.98390270 8.43667655
6.50461745 0.95127920 15.26983384
4.89063085 1.84583925 7.92346370
3.84978546 1.43839367 15.54054396
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02614274 7.00466926 13.75214187
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62619670 9.53743298 13.90342447
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69739869 8.85614209 12.17165131
7.50171620 6.09504312 8.43549697
6.54131310 5.58259898 15.56399928
5.00683508 6.67405656 7.83667258
3.88833828 6.03546391 15.81607854
5.46831652 3.28241375 16.41154270
5.30561834 2.70193038 13.76773557
8.10359391 7.62256243 16.38398870
1.17855153 3.55616269 15.74027172
1.54975302 6.34128063 14.56556615
7.37938045 4.22597487 17.81300127
5.12472664 5.56929340 17.94723064
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
5.98076057 2.27062164 13.19781579
0.79214384 0.17913792 14.48692481
7.50638149 8.38286222 16.29352482
1.42175534 2.60614167 15.75863692
1.03672188 6.01853033 15.33495740
8.08065890 4.88632590 17.95365404
5.37029880 5.43410285 18.88911193
3.62698850 6.66854215 16.47708655
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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 1352
Maximum index for augmentation-charges 1353 (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) : 0.4236095E+04 (-0.2386240E+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 = 46151.73625133
-Hartree energ DENC = -76258.46307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87604773
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01476526
eigenvalues EBANDS = -1930.12863050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.09527647 eV
energy without entropy = 4236.08051121 energy(sigma->0) = 4236.09035472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662587E+04 (-0.4562178E+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 = 46151.73625133
-Hartree energ DENC = -76258.46307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87604773
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01277429
eigenvalues EBANDS = -6592.71361443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49169843 eV
energy without entropy = -426.50447273 energy(sigma->0) = -426.49595653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163189E+03 (-0.5141179E+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 = 46151.73625133
-Hartree energ DENC = -76258.46307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87604773
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17143735
eigenvalues EBANDS = -7109.19121505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81063599 eV
energy without entropy = -942.98207334 energy(sigma->0) = -942.86778178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238033E+02 (-0.1233476E+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 = 46151.73625133
-Hartree energ DENC = -76258.46307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87604773
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17728883
eigenvalues EBANDS = -7121.57739363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19096310 eV
energy without entropy = -955.36825192 energy(sigma->0) = -955.25005937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4077863E+00 (-0.4072484E+00)
number of electron 560.0000425 magnetization
augmentation part 51.8786790 magnetization
Broyden mixing:
rms(total) = 0.81226E+01 rms(broyden)= 0.81169E+01
rms(prec ) = 0.84353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -76258.46307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87604773
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17684107
eigenvalues EBANDS = -7121.98473213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59874935 eV
energy without entropy = -955.77559042 energy(sigma->0) = -955.65769638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079685E+03 (-0.4712378E+02)
number of electron 560.0000350 magnetization
augmentation part 42.2401206 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -77584.40588185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.71716359
PAW double counting = 45888.73856560 -45492.09837109
entropy T*S EENTRO = 0.06809234
eigenvalues EBANDS = -5748.10327889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63028797 eV
energy without entropy = -847.69838032 energy(sigma->0) = -847.65298542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5915349E+00 (-0.1474239E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5570753 magnetization
Broyden mixing:
rms(total) = 0.14787E+01 rms(broyden)= 0.14785E+01
rms(prec ) = 0.15092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -77803.15454624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85367469
PAW double counting = 65484.43904557 -65087.47425029
entropy T*S EENTRO = 0.11045518
eigenvalues EBANDS = -5540.26655434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03875310 eV
energy without entropy = -847.14920829 energy(sigma->0) = -847.07557150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3306131E+00 (-0.1912923E+00)
number of electron 560.0000354 magnetization
augmentation part 41.7713252 magnetization
Broyden mixing:
rms(total) = 0.60730E+00 rms(broyden)= 0.60722E+00
rms(prec ) = 0.62621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
1.0705 1.0705 2.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -77918.46462975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.90345914
PAW double counting = 75846.06553879 -75449.12590359
entropy T*S EENTRO = 0.04656360
eigenvalues EBANDS = -5428.58659048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70813998 eV
energy without entropy = -846.75470358 energy(sigma->0) = -846.72366118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.9764910E-01 (-0.7111419E-01)
number of electron 560.0000353 magnetization
augmentation part 41.7044179 magnetization
Broyden mixing:
rms(total) = 0.13451E+00 rms(broyden)= 0.13438E+00
rms(prec ) = 0.14820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.4761 1.1400 1.1400 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78036.41385163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.00471823
PAW double counting = 82795.53565725 -82399.14696779
entropy T*S EENTRO = 0.05595043
eigenvalues EBANDS = -5315.09941969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61049088 eV
energy without entropy = -846.66644131 energy(sigma->0) = -846.62914103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1730119E-01 (-0.1505594E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6662516 magnetization
Broyden mixing:
rms(total) = 0.11223E+00 rms(broyden)= 0.11197E+00
rms(prec ) = 0.12754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.4988 1.2747 1.0664 0.7410 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78068.41760523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08597002
PAW double counting = 83184.09271668 -82787.72808878
entropy T*S EENTRO = 0.08895074
eigenvalues EBANDS = -5284.16855545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59318969 eV
energy without entropy = -846.68214043 energy(sigma->0) = -846.62283994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) : 0.1629753E-01 (-0.3243191E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6655273 magnetization
Broyden mixing:
rms(total) = 0.10621E+00 rms(broyden)= 0.10554E+00
rms(prec ) = 0.12543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
2.5128 1.5985 1.0033 0.9687 0.9687 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78077.90521848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21496266
PAW double counting = 83044.27361043 -82647.86486156
entropy T*S EENTRO = 0.12141634
eigenvalues EBANDS = -5274.87022387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57689216 eV
energy without entropy = -846.69830850 energy(sigma->0) = -846.61736428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) : 0.1519564E-01 (-0.7986681E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6677696 magnetization
Broyden mixing:
rms(total) = 0.11128E+00 rms(broyden)= 0.11057E+00
rms(prec ) = 0.12967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.5480 1.4301 1.0545 0.9755 0.9755 0.3091 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78086.43113406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33914515
PAW double counting = 82811.92482147 -82415.46016777
entropy T*S EENTRO = 0.13168239
eigenvalues EBANDS = -5266.51946601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56169652 eV
energy without entropy = -846.69337891 energy(sigma->0) = -846.60559065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.5477641E-02 (-0.7351784E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6680196 magnetization
Broyden mixing:
rms(total) = 0.55676E-01 rms(broyden)= 0.54779E-01
rms(prec ) = 0.76779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.5401 1.8698 1.0379 1.0379 0.9716 0.9716 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78093.49483873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41203191
PAW double counting = 82847.68437524 -82451.21134307
entropy T*S EENTRO = 0.13262015
eigenvalues EBANDS = -5259.53248669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55621888 eV
energy without entropy = -846.68883903 energy(sigma->0) = -846.60042559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6202363E-02 (-0.8600840E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6692426 magnetization
Broyden mixing:
rms(total) = 0.73760E-01 rms(broyden)= 0.73257E-01
rms(prec ) = 0.88927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
2.5601 1.7099 1.0960 1.0960 1.0466 0.8117 0.3356 0.2809 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78108.00409020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54282218
PAW double counting = 82602.20345836 -82205.67935151
entropy T*S EENTRO = 0.13907072
eigenvalues EBANDS = -5245.20534839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55001651 eV
energy without entropy = -846.68908723 energy(sigma->0) = -846.59637342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.5753380E-02 (-0.1768607E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6655051 magnetization
Broyden mixing:
rms(total) = 0.25598E-01 rms(broyden)= 0.25255E-01
rms(prec ) = 0.35482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.5827 2.1934 0.9917 0.9917 1.0052 1.0052 0.9160 0.3581 0.2850 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78109.99783707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55750121
PAW double counting = 82624.24865301 -82227.72471271
entropy T*S EENTRO = 0.14002187
eigenvalues EBANDS = -5243.22131175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54426313 eV
energy without entropy = -846.68428500 energy(sigma->0) = -846.59093709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2186623E-03 (-0.1423791E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6661022 magnetization
Broyden mixing:
rms(total) = 0.35858E-01 rms(broyden)= 0.35665E-01
rms(prec ) = 0.47709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
2.5489 2.4377 1.0910 1.0910 1.0237 1.0237 0.7293 0.7293 0.3304 0.3107
0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78123.46088364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63297786
PAW double counting = 82455.74915017 -82059.17955813
entropy T*S EENTRO = 0.14306601
eigenvalues EBANDS = -5229.88265639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54448180 eV
energy without entropy = -846.68754781 energy(sigma->0) = -846.59217047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7323260E-03 (-0.5156178E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6655905 magnetization
Broyden mixing:
rms(total) = 0.24866E-01 rms(broyden)= 0.24842E-01
rms(prec ) = 0.34352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
2.6126 2.6126 1.2540 1.2540 1.0707 1.0707 0.7350 0.6616 0.6616 0.3318
0.3034 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78131.18175285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66559841
PAW double counting = 82407.64339183 -82011.05950136
entropy T*S EENTRO = 0.14476050
eigenvalues EBANDS = -5222.20966831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54374947 eV
energy without entropy = -846.68850997 energy(sigma->0) = -846.59200297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.9551937E-03 (-0.2863270E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6658001 magnetization
Broyden mixing:
rms(total) = 0.13719E-01 rms(broyden)= 0.13645E-01
rms(prec ) = 0.19501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
2.8302 2.5057 1.3295 1.3295 1.1505 1.1505 0.8778 0.7950 0.7950 0.5004
0.3246 0.3099 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78139.59965844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69577014
PAW double counting = 82383.45132562 -81986.85474926
entropy T*S EENTRO = 0.14583405
eigenvalues EBANDS = -5213.83664909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54470466 eV
energy without entropy = -846.69053871 energy(sigma->0) = -846.59331601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2719168E-02 (-0.1322335E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6655858 magnetization
Broyden mixing:
rms(total) = 0.87398E-02 rms(broyden)= 0.86027E-02
rms(prec ) = 0.12373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
3.2778 2.5777 1.5485 1.3404 1.3404 1.0633 0.9807 0.9807 0.6774 0.6774
0.4590 0.3291 0.3070 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78147.87666014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72343987
PAW double counting = 82403.27203686 -82006.67224442
entropy T*S EENTRO = 0.14668675
eigenvalues EBANDS = -5205.59410507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54742383 eV
energy without entropy = -846.69411058 energy(sigma->0) = -846.59631941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3331665E-02 (-0.1331931E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6650096 magnetization
Broyden mixing:
rms(total) = 0.62023E-02 rms(broyden)= 0.61692E-02
rms(prec ) = 0.89647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
3.8327 2.5904 1.7994 1.3562 1.3562 1.0621 0.9029 0.9029 0.7591 0.7591
0.6284 0.4842 0.3291 0.3071 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78155.51486502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74883268
PAW double counting = 82407.20942015 -82010.60761567
entropy T*S EENTRO = 0.14832548
eigenvalues EBANDS = -5197.98827543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55075550 eV
energy without entropy = -846.69908098 energy(sigma->0) = -846.60019732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2159332E-02 (-0.7600598E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6645130 magnetization
Broyden mixing:
rms(total) = 0.52662E-02 rms(broyden)= 0.52564E-02
rms(prec ) = 0.64937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
4.0868 2.6095 1.9723 1.2573 1.2573 1.1193 1.1001 1.1001 0.8397 0.8397
0.5722 0.5722 0.4606 0.3303 0.3066 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78159.29740751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75728077
PAW double counting = 82418.20208708 -82021.60132365
entropy T*S EENTRO = 0.14815661
eigenvalues EBANDS = -5194.21513045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55291483 eV
energy without entropy = -846.70107144 energy(sigma->0) = -846.60230037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1412197E-02 (-0.2624215E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6648744 magnetization
Broyden mixing:
rms(total) = 0.39345E-02 rms(broyden)= 0.39178E-02
rms(prec ) = 0.48464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
4.6982 2.5861 2.2873 1.4226 1.4226 1.0753 1.0753 1.0511 0.9995 0.7285
0.7285 0.5858 0.5858 0.4537 0.3302 0.3067 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78161.56922104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75746100
PAW double counting = 82433.45195546 -82036.85305172
entropy T*S EENTRO = 0.14833321
eigenvalues EBANDS = -5191.94322625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55432702 eV
energy without entropy = -846.70266023 energy(sigma->0) = -846.60377143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1241268E-02 (-0.1853031E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6647362 magnetization
Broyden mixing:
rms(total) = 0.34476E-02 rms(broyden)= 0.34400E-02
rms(prec ) = 0.42885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
5.6945 2.6961 2.2979 1.3814 1.3814 1.1831 1.1831 1.0023 1.0023 1.0286
0.7489 0.7489 0.5733 0.5733 0.4508 0.3303 0.3066 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78163.58226001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76121060
PAW double counting = 82446.96650184 -82050.37054420
entropy T*S EENTRO = 0.14835816
eigenvalues EBANDS = -5189.93225700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55556829 eV
energy without entropy = -846.70392645 energy(sigma->0) = -846.60502101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.7148757E-03 (-0.1248175E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6642831 magnetization
Broyden mixing:
rms(total) = 0.17766E-02 rms(broyden)= 0.17443E-02
rms(prec ) = 0.24325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
6.4558 2.7809 2.5272 1.5245 1.3508 1.3508 1.1164 1.1164 1.0052 1.0052
0.7371 0.7371 0.6470 0.6470 0.6150 0.4502 0.3303 0.3066 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78164.97754761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76504984
PAW double counting = 82449.83216925 -82053.23817180
entropy T*S EENTRO = 0.14857397
eigenvalues EBANDS = -5188.53977913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55628317 eV
energy without entropy = -846.70485713 energy(sigma->0) = -846.60580782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.3379962E-03 (-0.4531680E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6642937 magnetization
Broyden mixing:
rms(total) = 0.93801E-03 rms(broyden)= 0.93204E-03
rms(prec ) = 0.11335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
6.7461 2.9234 2.5747 1.7192 1.7192 1.1957 1.1957 1.1348 1.1348 0.8578
0.8578 0.7501 0.7501 0.7970 0.5909 0.5909 0.4494 0.3303 0.3066 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78165.30054206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76317798
PAW double counting = 82452.53511465 -82055.94133752
entropy T*S EENTRO = 0.14837532
eigenvalues EBANDS = -5188.21483186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55662117 eV
energy without entropy = -846.70499649 energy(sigma->0) = -846.60607961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1930811E-03 (-0.1579100E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6644500 magnetization
Broyden mixing:
rms(total) = 0.81497E-03 rms(broyden)= 0.81129E-03
rms(prec ) = 0.10610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
7.3815 3.1063 2.4913 2.4913 1.3795 1.3795 1.0905 1.0905 1.0798 1.0798
0.7548 0.7548 0.8869 0.8869 0.8365 0.5942 0.5942 0.2306 0.3066 0.3303
0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78165.44324989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76178466
PAW double counting = 82451.23954000 -82054.64521614
entropy T*S EENTRO = 0.14832218
eigenvalues EBANDS = -5188.07141737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55681425 eV
energy without entropy = -846.70513642 energy(sigma->0) = -846.60625497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1002908E-03 (-0.7547928E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6644430 magnetization
Broyden mixing:
rms(total) = 0.30316E-03 rms(broyden)= 0.29641E-03
rms(prec ) = 0.38502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
7.6798 3.2844 2.6676 2.3968 1.6488 1.3309 1.3309 1.1603 1.1603 1.0883
1.0402 0.8700 0.8700 0.7599 0.7599 0.7439 0.5970 0.5970 0.2306 0.3066
0.3303 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78165.53661915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76197568
PAW double counting = 82449.14028384 -82052.54580210
entropy T*S EENTRO = 0.14828508
eigenvalues EBANDS = -5187.97846022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55691454 eV
energy without entropy = -846.70519962 energy(sigma->0) = -846.60634290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4091107E-04 (-0.4301282E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6644440 magnetization
Broyden mixing:
rms(total) = 0.26675E-03 rms(broyden)= 0.26591E-03
rms(prec ) = 0.33880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
7.8154 3.8314 2.5914 2.3523 2.3055 1.3555 1.3555 1.0520 1.0520 1.0578
1.0578 0.9571 0.9571 0.7515 0.7515 0.8034 0.8034 0.5927 0.5927 0.2306
0.3066 0.3303 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78165.53231923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76201937
PAW double counting = 82449.20393779 -82052.60931719
entropy T*S EENTRO = 0.14821249
eigenvalues EBANDS = -5187.98291099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55695545 eV
energy without entropy = -846.70516793 energy(sigma->0) = -846.60635961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1744241E-04 (-0.2451908E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6644380 magnetization
Broyden mixing:
rms(total) = 0.25759E-03 rms(broyden)= 0.25744E-03
rms(prec ) = 0.31159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
7.8120 3.9010 2.6556 2.6556 2.1990 1.4099 1.4099 1.1270 1.1270 1.0668
1.0668 1.0081 1.0081 0.7508 0.7508 0.8264 0.8264 0.7188 0.5949 0.5949
0.2306 0.3066 0.3303 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78165.53383638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76212356
PAW double counting = 82449.05796643 -82052.46332150
entropy T*S EENTRO = 0.14819203
eigenvalues EBANDS = -5187.98151935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55697289 eV
energy without entropy = -846.70516492 energy(sigma->0) = -846.60637023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3796187E-05 (-0.8545859E-07)
number of electron 560.0000352 magnetization
augmentation part 41.6644380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.73625133
-Hartree energ DENC = -78165.53403200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76229554
PAW double counting = 82448.71746781 -82052.12280007
entropy T*S EENTRO = 0.14818902
eigenvalues EBANDS = -5187.98151931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55697669 eV
energy without entropy = -846.70516571 energy(sigma->0) = -846.60637303
--------------------------------------------------------------------------------------------------------
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 -90.0895 2 -90.1059 3 -90.1361 4 -89.9150 5 -89.9733
6 -90.1005 7 -90.2845 8 -90.0410 9 -90.0617 10 -89.6596
11 -89.9146 12 -90.2220 13 -90.0984 14 -90.0161 15 -90.2151
16 -90.0656 17 -90.9514 18 -89.9191 19 -90.1811 20 -90.0684
21 -90.2377 22 -90.0121 23 -89.9931 24 -90.4975 25 -89.9200
26 -90.3431 27 -90.0796 28 -91.0595 29 -90.6364 30 -90.3721
31 -90.1614 32 -75.4685 33 -76.0875 34 -75.9806 35 -76.0206
36 -76.4646 37 -75.9353 38 -75.9762 39 -75.6649 40 -75.9807
41 -76.1159 42 -76.0022 43 -75.7276 44 -75.9660 45 -76.2377
46 -75.9394 47 -76.4576 48 -75.4512 49 -75.9376 50 -75.9364
51 -75.8106 52 -76.4517 53 -76.0489 54 -75.9930 55 -76.1084
56 -75.9884 57 -76.1026 58 -75.9985 59 -76.1519 60 -75.9353
61 -75.9047 62 -76.3122 63 -75.4577 64 -76.2578 65 -75.9417
66 -76.6870 67 -76.4979 68 -76.1972 69 -75.9426 70 -76.3798
71 -76.0003 72 -76.1851 73 -75.9941 74 -76.3334 75 -76.0085
76 -76.5181 77 -76.0586 78 -76.1798 79 -75.4560 80 -75.8792
81 -75.9235 82 -76.3808 83 -76.5029 84 -75.9914 85 -75.9715
86 -76.7271 87 -76.0103 88 -76.3205 89 -76.0065 90 -76.2375
91 -75.9458 92 -75.9901 93 -75.9602 94 -75.8276 95 -76.1891
96 -76.1840 97 -76.1342 98 -76.1373 99 -75.7208 100 -75.7526
101 -76.0422 102 -38.9490 103 -40.6964 104 -38.9624 105 -40.6754
106 -38.9316 107 -40.7239 108 -38.9503 109 -40.7299 110 -40.1936
111 -40.2065 112 -40.4143 113 -39.9856 114 -39.7332 115 -40.0552
116 -40.2254 117 -40.3203
E-fermi : -2.2987 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1893 2.00000
2 -21.6762 2.00000
3 -21.6133 2.00000
4 -21.5187 2.00000
5 -21.4844 2.00000
6 -21.3729 2.00000
7 -21.3649 2.00000
8 -21.3409 2.00000
9 -21.3101 2.00000
10 -21.2696 2.00000
11 -21.2619 2.00000
12 -21.2453 2.00000
13 -21.1672 2.00000
14 -21.1042 2.00000
15 -21.0073 2.00000
16 -20.9590 2.00000
17 -20.9099 2.00000
18 -20.8999 2.00000
19 -20.8132 2.00000
20 -20.8094 2.00000
21 -20.7654 2.00000
22 -20.7589 2.00000
23 -20.7437 2.00000
24 -20.6841 2.00000
25 -20.5845 2.00000
26 -20.5130 2.00000
27 -20.4405 2.00000
28 -20.4032 2.00000
29 -20.3364 2.00000
30 -20.3182 2.00000
31 -20.3031 2.00000
32 -20.2707 2.00000
33 -20.2368 2.00000
34 -20.1749 2.00000
35 -20.1525 2.00000
36 -20.1108 2.00000
37 -20.0792 2.00000
38 -20.0753 2.00000
39 -20.0478 2.00000
40 -20.0198 2.00000
41 -19.9928 2.00000
42 -19.9522 2.00000
43 -19.9229 2.00000
44 -19.8897 2.00000
45 -19.8640 2.00000
46 -19.8333 2.00000
47 -19.8128 2.00000
48 -19.7935 2.00000
49 -19.7887 2.00000
50 -19.7410 2.00000
51 -19.7260 2.00000
52 -19.7198 2.00000
53 -19.6986 2.00000
54 -19.6797 2.00000
55 -19.6634 2.00000
56 -19.6598 2.00000
57 -19.6522 2.00000
58 -19.6344 2.00000
59 -19.6312 2.00000
60 -19.6304 2.00000
61 -19.6212 2.00000
62 -19.6127 2.00000
63 -19.6091 2.00000
64 -19.5908 2.00000
65 -19.5769 2.00000
66 -19.5617 2.00000
67 -19.5454 2.00000
68 -19.5408 2.00000
69 -19.5348 2.00000
70 -19.4058 2.00000
71 -11.5249 2.00000
72 -11.0892 2.00000
73 -11.0005 2.00000
74 -10.7579 2.00000
75 -10.7389 2.00000
76 -10.7064 2.00000
77 -10.6874 2.00000
78 -10.6480 2.00000
79 -10.6168 2.00000
80 -10.4713 2.00000
81 -10.3204 2.00000
82 -9.9611 2.00000
83 -9.9457 2.00000
84 -9.8821 2.00000
85 -9.7723 2.00000
86 -9.7569 2.00000
87 -9.7399 2.00000
88 -9.6810 2.00000
89 -9.6739 2.00000
90 -9.5691 2.00000
91 -9.5519 2.00000
92 -9.2475 2.00000
93 -9.0096 2.00000
94 -8.8943 2.00000
95 -8.8587 2.00000
96 -8.7909 2.00000
97 -8.7341 2.00000
98 -8.7165 2.00000
99 -8.6140 2.00000
100 -8.5675 2.00000
101 -8.5428 2.00000
102 -8.4980 2.00000
103 -8.4126 2.00000
104 -8.3517 2.00000
105 -8.2870 2.00000
106 -8.2261 2.00000
107 -8.1861 2.00000
108 -8.1033 2.00000
109 -8.0220 2.00000
110 -8.0123 2.00000
111 -7.9993 2.00000
112 -7.9818 2.00000
113 -7.8946 2.00000
114 -7.8742 2.00000
115 -7.8671 2.00000
116 -7.8258 2.00000
117 -7.8103 2.00000
118 -7.7941 2.00000
119 -7.7433 2.00000
120 -7.7129 2.00000
121 -7.6861 2.00000
122 -7.6410 2.00000
123 -7.6342 2.00000
124 -7.5969 2.00000
125 -7.5496 2.00000
126 -7.5250 2.00000
127 -7.5040 2.00000
128 -7.4687 2.00000
129 -7.4533 2.00000
130 -7.4491 2.00000
131 -7.3947 2.00000
132 -7.3879 2.00000
133 -7.3369 2.00000
134 -7.3243 2.00000
135 -7.3212 2.00000
136 -7.2278 2.00000
137 -7.1816 2.00000
138 -7.1605 2.00000
139 -6.9439 2.00000
140 -6.8391 2.00000
141 -6.7048 2.00000
142 -6.3405 2.00000
143 -6.0499 2.00000
144 -5.8035 2.00000
145 -5.7338 2.00000
146 -5.6561 2.00000
147 -5.6485 2.00000
148 -5.5729 2.00000
149 -5.4957 2.00000
150 -5.4652 2.00000
151 -5.4141 2.00000
152 -5.3996 2.00000
153 -5.3767 2.00000
154 -5.3423 2.00000
155 -5.3262 2.00000
156 -5.2832 2.00000
157 -5.2633 2.00000
158 -5.2609 2.00000
159 -5.2363 2.00000
160 -5.2075 2.00000
161 -5.1809 2.00000
162 -5.1475 2.00000
163 -5.1293 2.00000
164 -5.1165 2.00000
165 -5.1009 2.00000
166 -5.0812 2.00000
167 -5.0290 2.00000
168 -4.9839 2.00000
169 -4.9516 2.00000
170 -4.9210 2.00000
171 -4.9008 2.00000
172 -4.8773 2.00000
173 -4.8738 2.00000
174 -4.8323 2.00000
175 -4.8177 2.00000
176 -4.8011 2.00000
177 -4.7751 2.00000
178 -4.7479 2.00000
179 -4.7034 2.00000
180 -4.6895 2.00000
181 -4.6631 2.00000
182 -4.6366 2.00000
183 -4.6285 2.00000
184 -4.6199 2.00000
185 -4.5749 2.00000
186 -4.5536 2.00000
187 -4.5400 2.00000
188 -4.5297 2.00000
189 -4.5259 2.00000
190 -4.5071 2.00000
191 -4.4926 2.00000
192 -4.4330 2.00000
193 -4.4241 2.00000
194 -4.4022 2.00000
195 -4.3909 2.00000
196 -4.3870 2.00000
197 -4.3352 2.00000
198 -4.3240 2.00000
199 -4.3202 2.00000
200 -4.2698 2.00000
201 -4.2368 2.00000
202 -4.1948 2.00000
203 -4.1714 2.00000
204 -4.1514 2.00000
205 -4.1367 2.00000
206 -4.1180 2.00000
207 -4.1002 2.00000
208 -4.0711 2.00000
209 -4.0536 2.00000
210 -4.0324 2.00000
211 -4.0230 2.00000
212 -4.0045 2.00000
213 -3.9670 2.00000
214 -3.8991 2.00000
215 -3.8732 2.00000
216 -3.8558 2.00000
217 -3.8349 2.00000
218 -3.8020 2.00000
219 -3.7727 2.00000
220 -3.7638 2.00000
221 -3.7522 2.00000
222 -3.7237 2.00000
223 -3.7064 2.00000
224 -3.6847 2.00000
225 -3.6513 2.00000
226 -3.6172 2.00000
227 -3.6045 2.00000
228 -3.5816 2.00000
229 -3.5711 2.00000
230 -3.5674 2.00000
231 -3.5526 2.00000
232 -3.5405 2.00000
233 -3.5332 2.00000
234 -3.4820 2.00000
235 -3.4670 2.00000
236 -3.4160 2.00000
237 -3.4068 2.00000
238 -3.3977 2.00000
239 -3.3734 2.00000
240 -3.3604 2.00000
241 -3.3533 2.00000
242 -3.3075 2.00000
243 -3.2885 2.00000
244 -3.2719 2.00000
245 -3.2380 2.00000
246 -3.2071 2.00000
247 -3.1807 2.00000
248 -3.1603 2.00000
249 -3.1482 2.00000
250 -3.1428 2.00000
251 -3.1146 2.00000
252 -3.1135 2.00000
253 -3.0748 2.00000
254 -3.0446 2.00000
255 -3.0261 2.00000
256 -2.9991 2.00001
257 -2.9897 2.00001
258 -2.9558 2.00003
259 -2.9524 2.00004
260 -2.9352 2.00007
261 -2.9303 2.00008
262 -2.8920 2.00022
263 -2.8764 2.00034
264 -2.8561 2.00059
265 -2.8454 2.00077
266 -2.8056 2.00198
267 -2.7524 2.00612
268 -2.7392 2.00788
269 -2.6896 2.01847
270 -2.6642 2.02682
271 -2.6538 2.03081
272 -2.5977 2.05576
273 -2.5442 2.07091
274 -2.5350 2.07030
275 -2.5014 2.05291
276 -2.4886 2.03807
277 -2.4507 1.95821
278 -2.4221 1.85497
279 -2.3965 1.72775
280 -2.3894 1.68646
281 2.7078 -0.00000
282 3.1127 0.00000
283 3.6473 0.00000
284 4.0408 0.00000
285 4.3670 0.00000
286 4.3845 0.00000
287 4.4781 0.00000
288 4.5791 0.00000
289 4.6716 0.00000
290 4.8661 0.00000
291 5.0061 0.00000
292 5.0489 0.00000
293 5.1001 0.00000
294 5.2572 0.00000
295 5.2974 0.00000
296 5.3508 0.00000
297 5.3979 0.00000
298 5.4535 0.00000
299 5.5093 0.00000
300 5.5658 0.00000
301 5.5784 0.00000
302 5.7385 0.00000
303 5.7859 0.00000
304 5.8244 0.00000
305 5.8895 0.00000
306 5.9527 0.00000
307 6.0229 0.00000
308 6.1297 0.00000
309 6.1480 0.00000
310 6.2311 0.00000
311 6.2385 0.00000
312 6.2814 0.00000
313 6.3291 0.00000
314 6.3796 0.00000
315 6.4251 0.00000
316 6.4400 0.00000
317 6.4729 0.00000
318 6.5018 0.00000
319 6.5470 0.00000
320 6.5746 0.00000
321 6.6150 0.00000
322 6.6224 0.00000
323 6.6438 0.00000
324 6.7084 0.00000
325 6.7323 0.00000
326 6.7848 0.00000
327 6.7981 0.00000
328 6.8288 0.00000
329 6.8625 0.00000
330 6.8887 0.00000
331 6.9249 0.00000
332 6.9460 0.00000
333 6.9676 0.00000
334 7.0042 0.00000
335 7.0258 0.00000
336 7.0777 0.00000
337 7.1076 0.00000
338 7.1274 0.00000
339 7.1552 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1705 2.00000
2 -21.7078 2.00000
3 -21.5832 2.00000
4 -21.5214 2.00000
5 -21.4534 2.00000
6 -21.4320 2.00000
7 -21.4037 2.00000
8 -21.3345 2.00000
9 -21.2662 2.00000
10 -21.2523 2.00000
11 -21.2267 2.00000
12 -21.1842 2.00000
13 -21.1500 2.00000
14 -21.1280 2.00000
15 -21.1155 2.00000
16 -21.0731 2.00000
17 -21.0263 2.00000
18 -20.9781 2.00000
19 -20.7917 2.00000
20 -20.7662 2.00000
21 -20.7327 2.00000
22 -20.7143 2.00000
23 -20.6624 2.00000
24 -20.6184 2.00000
25 -20.4931 2.00000
26 -20.4755 2.00000
27 -20.4452 2.00000
28 -20.4219 2.00000
29 -20.4089 2.00000
30 -20.3691 2.00000
31 -20.2614 2.00000
32 -20.2359 2.00000
33 -20.1709 2.00000
34 -20.1690 2.00000
35 -20.1481 2.00000
36 -20.1457 2.00000
37 -20.1161 2.00000
38 -20.0547 2.00000
39 -20.0196 2.00000
40 -20.0092 2.00000
41 -19.9629 2.00000
42 -19.9354 2.00000
43 -19.9036 2.00000
44 -19.8795 2.00000
45 -19.8638 2.00000
46 -19.8401 2.00000
47 -19.8290 2.00000
48 -19.8089 2.00000
49 -19.7748 2.00000
50 -19.7734 2.00000
51 -19.7486 2.00000
52 -19.7158 2.00000
53 -19.7055 2.00000
54 -19.6964 2.00000
55 -19.6779 2.00000
56 -19.6609 2.00000
57 -19.6523 2.00000
58 -19.6416 2.00000
59 -19.6375 2.00000
60 -19.6317 2.00000
61 -19.6312 2.00000
62 -19.6238 2.00000
63 -19.6191 2.00000
64 -19.6044 2.00000
65 -19.5903 2.00000
66 -19.5627 2.00000
67 -19.5434 2.00000
68 -19.5411 2.00000
69 -19.5387 2.00000
70 -19.4028 2.00000
71 -11.2939 2.00000
72 -11.2053 2.00000
73 -10.9881 2.00000
74 -10.8830 2.00000
75 -10.8451 2.00000
76 -10.6646 2.00000
77 -10.5162 2.00000
78 -10.4899 2.00000
79 -10.4460 2.00000
80 -10.4082 2.00000
81 -10.3691 2.00000
82 -10.3293 2.00000
83 -10.2935 2.00000
84 -10.1665 2.00000
85 -9.8413 2.00000
86 -9.7911 2.00000
87 -9.7872 2.00000
88 -9.6582 2.00000
89 -9.3149 2.00000
90 -9.1531 2.00000
91 -9.1229 2.00000
92 -9.0640 2.00000
93 -9.0506 2.00000
94 -9.0247 2.00000
95 -8.9939 2.00000
96 -8.9144 2.00000
97 -8.8829 2.00000
98 -8.7851 2.00000
99 -8.7260 2.00000
100 -8.6837 2.00000
101 -8.5720 2.00000
102 -8.5053 2.00000
103 -8.3882 2.00000
104 -8.3394 2.00000
105 -8.2611 2.00000
106 -8.2113 2.00000
107 -8.1427 2.00000
108 -8.0851 2.00000
109 -8.0435 2.00000
110 -8.0135 2.00000
111 -8.0085 2.00000
112 -7.9989 2.00000
113 -7.9311 2.00000
114 -7.8597 2.00000
115 -7.8347 2.00000
116 -7.8123 2.00000
117 -7.8025 2.00000
118 -7.7620 2.00000
119 -7.7371 2.00000
120 -7.6936 2.00000
121 -7.6602 2.00000
122 -7.5945 2.00000
123 -7.5923 2.00000
124 -7.5539 2.00000
125 -7.5489 2.00000
126 -7.5344 2.00000
127 -7.5040 2.00000
128 -7.4881 2.00000
129 -7.4707 2.00000
130 -7.4346 2.00000
131 -7.4010 2.00000
132 -7.3787 2.00000
133 -7.3624 2.00000
134 -7.3388 2.00000
135 -7.3292 2.00000
136 -7.2811 2.00000
137 -7.2390 2.00000
138 -7.2037 2.00000
139 -6.9038 2.00000
140 -6.8319 2.00000
141 -6.6897 2.00000
142 -6.3900 2.00000
143 -5.9762 2.00000
144 -5.8381 2.00000
145 -5.7078 2.00000
146 -5.6904 2.00000
147 -5.6878 2.00000
148 -5.5753 2.00000
149 -5.5436 2.00000
150 -5.4399 2.00000
151 -5.4365 2.00000
152 -5.4011 2.00000
153 -5.3778 2.00000
154 -5.3516 2.00000
155 -5.2952 2.00000
156 -5.2669 2.00000
157 -5.2152 2.00000
158 -5.2074 2.00000
159 -5.1859 2.00000
160 -5.1741 2.00000
161 -5.1538 2.00000
162 -5.1283 2.00000
163 -5.1112 2.00000
164 -5.0807 2.00000
165 -5.0600 2.00000
166 -5.0558 2.00000
167 -5.0316 2.00000
168 -5.0079 2.00000
169 -4.9680 2.00000
170 -4.9555 2.00000
171 -4.9348 2.00000
172 -4.9145 2.00000
173 -4.9089 2.00000
174 -4.8825 2.00000
175 -4.8696 2.00000
176 -4.8351 2.00000
177 -4.8290 2.00000
178 -4.7461 2.00000
179 -4.7258 2.00000
180 -4.7075 2.00000
181 -4.6861 2.00000
182 -4.6571 2.00000
183 -4.6208 2.00000
184 -4.5987 2.00000
185 -4.5822 2.00000
186 -4.5514 2.00000
187 -4.5483 2.00000
188 -4.5153 2.00000
189 -4.5054 2.00000
190 -4.4624 2.00000
191 -4.4545 2.00000
192 -4.4349 2.00000
193 -4.4118 2.00000
194 -4.3920 2.00000
195 -4.3775 2.00000
196 -4.3573 2.00000
197 -4.3181 2.00000
198 -4.2749 2.00000
199 -4.2666 2.00000
200 -4.2581 2.00000
201 -4.2351 2.00000
202 -4.1922 2.00000
203 -4.1684 2.00000
204 -4.1196 2.00000
205 -4.1067 2.00000
206 -4.0809 2.00000
207 -4.0768 2.00000
208 -4.0350 2.00000
209 -4.0255 2.00000
210 -4.0014 2.00000
211 -3.9839 2.00000
212 -3.9561 2.00000
213 -3.9477 2.00000
214 -3.9353 2.00000
215 -3.9134 2.00000
216 -3.8923 2.00000
217 -3.8640 2.00000
218 -3.8349 2.00000
219 -3.7938 2.00000
220 -3.7867 2.00000
221 -3.7692 2.00000
222 -3.7473 2.00000
223 -3.7297 2.00000
224 -3.7138 2.00000
225 -3.7029 2.00000
226 -3.6599 2.00000
227 -3.6568 2.00000
228 -3.6191 2.00000
229 -3.6046 2.00000
230 -3.5856 2.00000
231 -3.5615 2.00000
232 -3.5579 2.00000
233 -3.5425 2.00000
234 -3.4980 2.00000
235 -3.4880 2.00000
236 -3.4517 2.00000
237 -3.4302 2.00000
238 -3.4138 2.00000
239 -3.3890 2.00000
240 -3.3762 2.00000
241 -3.3391 2.00000
242 -3.2749 2.00000
243 -3.2423 2.00000
244 -3.2404 2.00000
245 -3.2153 2.00000
246 -3.2037 2.00000
247 -3.1719 2.00000
248 -3.1634 2.00000
249 -3.1494 2.00000
250 -3.1357 2.00000
251 -3.0991 2.00000
252 -3.0650 2.00000
253 -3.0576 2.00000
254 -3.0420 2.00000
255 -3.0110 2.00001
256 -2.9980 2.00001
257 -2.9719 2.00002
258 -2.9621 2.00003
259 -2.9365 2.00006
260 -2.9203 2.00010
261 -2.9108 2.00013
262 -2.8831 2.00029
263 -2.8649 2.00047
264 -2.8365 2.00096
265 -2.8072 2.00191
266 -2.7986 2.00232
267 -2.7626 2.00500
268 -2.7156 2.01206
269 -2.7071 2.01395
270 -2.6918 2.01786
271 -2.6047 2.05261
272 -2.6003 2.05461
273 -2.5750 2.06486
274 -2.5342 2.07018
275 -2.5175 2.06465
276 -2.4909 2.04108
277 -2.4845 2.03211
278 -2.4629 1.99045
279 -2.4407 1.92657
280 -2.4072 1.78465
281 2.9825 -0.00000
282 3.5187 0.00000
283 3.6105 0.00000
284 3.7751 0.00000
285 4.0371 0.00000
286 4.2294 0.00000
287 4.4536 0.00000
288 4.6517 0.00000
289 4.7114 0.00000
290 4.7468 0.00000
291 4.7785 0.00000
292 4.8926 0.00000
293 5.0681 0.00000
294 5.1320 0.00000
295 5.1868 0.00000
296 5.3110 0.00000
297 5.4685 0.00000
298 5.5688 0.00000
299 5.6371 0.00000
300 5.6448 0.00000
301 5.7482 0.00000
302 5.7906 0.00000
303 5.8355 0.00000
304 5.9109 0.00000
305 5.9619 0.00000
306 5.9996 0.00000
307 6.0401 0.00000
308 6.1214 0.00000
309 6.1741 0.00000
310 6.2160 0.00000
311 6.2266 0.00000
312 6.2465 0.00000
313 6.2992 0.00000
314 6.3547 0.00000
315 6.4277 0.00000
316 6.4699 0.00000
317 6.4856 0.00000
318 6.5526 0.00000
319 6.5854 0.00000
320 6.6101 0.00000
321 6.6713 0.00000
322 6.6841 0.00000
323 6.7085 0.00000
324 6.7534 0.00000
325 6.7810 0.00000
326 6.8074 0.00000
327 6.8321 0.00000
328 6.8571 0.00000
329 6.8775 0.00000
330 6.9024 0.00000
331 6.9300 0.00000
332 6.9435 0.00000
333 6.9710 0.00000
334 6.9935 0.00000
335 7.0303 0.00000
336 7.0411 0.00000
337 7.0705 0.00000
338 7.1285 0.00000
339 7.1573 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1768 2.00000
2 -21.6622 2.00000
3 -21.5736 2.00000
4 -21.5313 2.00000
5 -21.4844 2.00000
6 -21.4475 2.00000
7 -21.4268 2.00000
8 -21.2941 2.00000
9 -21.2369 2.00000
10 -21.2258 2.00000
11 -21.2152 2.00000
12 -21.2083 2.00000
13 -21.1810 2.00000
14 -21.1181 2.00000
15 -21.1103 2.00000
16 -21.1046 2.00000
17 -21.1025 2.00000
18 -20.9040 2.00000
19 -20.8287 2.00000
20 -20.7988 2.00000
21 -20.7518 2.00000
22 -20.6856 2.00000
23 -20.6319 2.00000
24 -20.5486 2.00000
25 -20.5075 2.00000
26 -20.4821 2.00000
27 -20.4627 2.00000
28 -20.4154 2.00000
29 -20.3959 2.00000
30 -20.3806 2.00000
31 -20.2915 2.00000
32 -20.2187 2.00000
33 -20.1924 2.00000
34 -20.1904 2.00000
35 -20.1864 2.00000
36 -20.1548 2.00000
37 -20.0794 2.00000
38 -20.0424 2.00000
39 -20.0253 2.00000
40 -19.9949 2.00000
41 -19.9444 2.00000
42 -19.9316 2.00000
43 -19.9042 2.00000
44 -19.8783 2.00000
45 -19.8510 2.00000
46 -19.8352 2.00000
47 -19.8126 2.00000
48 -19.8028 2.00000
49 -19.7729 2.00000
50 -19.7435 2.00000
51 -19.7259 2.00000
52 -19.7161 2.00000
53 -19.7043 2.00000
54 -19.6946 2.00000
55 -19.6727 2.00000
56 -19.6598 2.00000
57 -19.6547 2.00000
58 -19.6517 2.00000
59 -19.6413 2.00000
60 -19.6319 2.00000
61 -19.6132 2.00000
62 -19.6070 2.00000
63 -19.6016 2.00000
64 -19.5990 2.00000
65 -19.5976 2.00000
66 -19.5891 2.00000
67 -19.5862 2.00000
68 -19.5837 2.00000
69 -19.5611 2.00000
70 -19.3985 2.00000
71 -11.3225 2.00000
72 -11.2577 2.00000
73 -11.0235 2.00000
74 -10.9072 2.00000
75 -10.6927 2.00000
76 -10.6202 2.00000
77 -10.5274 2.00000
78 -10.4513 2.00000
79 -10.4180 2.00000
80 -10.3620 2.00000
81 -10.3535 2.00000
82 -10.3443 2.00000
83 -10.3096 2.00000
84 -10.2574 2.00000
85 -9.9077 2.00000
86 -9.8905 2.00000
87 -9.6793 2.00000
88 -9.6463 2.00000
89 -9.2833 2.00000
90 -9.1354 2.00000
91 -9.1216 2.00000
92 -9.0767 2.00000
93 -9.0411 2.00000
94 -9.0333 2.00000
95 -8.9741 2.00000
96 -8.9642 2.00000
97 -8.9000 2.00000
98 -8.7170 2.00000
99 -8.6362 2.00000
100 -8.4908 2.00000
101 -8.4564 2.00000
102 -8.4464 2.00000
103 -8.4113 2.00000
104 -8.3837 2.00000
105 -8.3670 2.00000
106 -8.2818 2.00000
107 -8.2614 2.00000
108 -8.2360 2.00000
109 -8.2040 2.00000
110 -8.0792 2.00000
111 -8.0048 2.00000
112 -7.9529 2.00000
113 -7.9315 2.00000
114 -7.8666 2.00000
115 -7.8431 2.00000
116 -7.8106 2.00000
117 -7.7791 2.00000
118 -7.7707 2.00000
119 -7.7157 2.00000
120 -7.6646 2.00000
121 -7.6468 2.00000
122 -7.6213 2.00000
123 -7.5855 2.00000
124 -7.5705 2.00000
125 -7.5503 2.00000
126 -7.5285 2.00000
127 -7.5233 2.00000
128 -7.5100 2.00000
129 -7.4525 2.00000
130 -7.4395 2.00000
131 -7.4164 2.00000
132 -7.3922 2.00000
133 -7.3881 2.00000
134 -7.3185 2.00000
135 -7.2816 2.00000
136 -7.2711 2.00000
137 -7.2396 2.00000
138 -7.1726 2.00000
139 -6.9455 2.00000
140 -6.8338 2.00000
141 -6.7100 2.00000
142 -6.3353 2.00000
143 -6.0044 2.00000
144 -5.8152 2.00000
145 -5.6690 2.00000
146 -5.6224 2.00000
147 -5.5097 2.00000
148 -5.4886 2.00000
149 -5.4831 2.00000
150 -5.4489 2.00000
151 -5.4116 2.00000
152 -5.4002 2.00000
153 -5.3765 2.00000
154 -5.3709 2.00000
155 -5.3463 2.00000
156 -5.3148 2.00000
157 -5.2972 2.00000
158 -5.2838 2.00000
159 -5.2260 2.00000
160 -5.2005 2.00000
161 -5.1781 2.00000
162 -5.1439 2.00000
163 -5.0915 2.00000
164 -5.0832 2.00000
165 -5.0449 2.00000
166 -5.0299 2.00000
167 -5.0139 2.00000
168 -4.9884 2.00000
169 -4.9478 2.00000
170 -4.9410 2.00000
171 -4.9221 2.00000
172 -4.9018 2.00000
173 -4.8895 2.00000
174 -4.8845 2.00000
175 -4.8207 2.00000
176 -4.7924 2.00000
177 -4.7720 2.00000
178 -4.7386 2.00000
179 -4.7342 2.00000
180 -4.7024 2.00000
181 -4.6827 2.00000
182 -4.6698 2.00000
183 -4.6439 2.00000
184 -4.6315 2.00000
185 -4.5973 2.00000
186 -4.5938 2.00000
187 -4.5760 2.00000
188 -4.5606 2.00000
189 -4.5305 2.00000
190 -4.5123 2.00000
191 -4.4845 2.00000
192 -4.4498 2.00000
193 -4.4281 2.00000
194 -4.3996 2.00000
195 -4.3885 2.00000
196 -4.3624 2.00000
197 -4.3301 2.00000
198 -4.3165 2.00000
199 -4.2788 2.00000
200 -4.2338 2.00000
201 -4.2007 2.00000
202 -4.1786 2.00000
203 -4.1390 2.00000
204 -4.1254 2.00000
205 -4.0939 2.00000
206 -4.0690 2.00000
207 -4.0625 2.00000
208 -4.0410 2.00000
209 -4.0336 2.00000
210 -4.0128 2.00000
211 -3.9946 2.00000
212 -3.9613 2.00000
213 -3.9364 2.00000
214 -3.9174 2.00000
215 -3.9088 2.00000
216 -3.8959 2.00000
217 -3.8502 2.00000
218 -3.8426 2.00000
219 -3.8202 2.00000
220 -3.7924 2.00000
221 -3.7843 2.00000
222 -3.7457 2.00000
223 -3.7337 2.00000
224 -3.7206 2.00000
225 -3.6686 2.00000
226 -3.6597 2.00000
227 -3.6549 2.00000
228 -3.6102 2.00000
229 -3.5960 2.00000
230 -3.5738 2.00000
231 -3.5376 2.00000
232 -3.5357 2.00000
233 -3.5170 2.00000
234 -3.4938 2.00000
235 -3.4453 2.00000
236 -3.4317 2.00000
237 -3.4161 2.00000
238 -3.4076 2.00000
239 -3.3414 2.00000
240 -3.3305 2.00000
241 -3.3000 2.00000
242 -3.2642 2.00000
243 -3.2571 2.00000
244 -3.2366 2.00000
245 -3.2025 2.00000
246 -3.2010 2.00000
247 -3.1847 2.00000
248 -3.1806 2.00000
249 -3.1433 2.00000
250 -3.1305 2.00000
251 -3.1277 2.00000
252 -3.1031 2.00000
253 -3.0827 2.00000
254 -3.0731 2.00000
255 -3.0444 2.00000
256 -3.0378 2.00000
257 -3.0024 2.00001
258 -2.9767 2.00002
259 -2.9600 2.00003
260 -2.9448 2.00005
261 -2.8979 2.00019
262 -2.8826 2.00029
263 -2.8611 2.00051
264 -2.8450 2.00077
265 -2.8208 2.00139
266 -2.7970 2.00241
267 -2.7792 2.00354
268 -2.7334 2.00878
269 -2.7210 2.01098
270 -2.6838 2.02020
271 -2.6229 2.04421
272 -2.5995 2.05495
273 -2.5930 2.05781
274 -2.5381 2.07067
275 -2.5113 2.06094
276 -2.5014 2.05289
277 -2.4447 1.93974
278 -2.4237 1.86168
279 -2.4189 1.84082
280 -2.4119 1.80804
281 3.2045 0.00000
282 3.3670 0.00000
283 3.5868 0.00000
284 3.6081 0.00000
285 4.0911 0.00000
286 4.2267 0.00000
287 4.3607 0.00000
288 4.6362 0.00000
289 4.6656 0.00000
290 4.7087 0.00000
291 4.8793 0.00000
292 4.8929 0.00000
293 5.1143 0.00000
294 5.1489 0.00000
295 5.2733 0.00000
296 5.3498 0.00000
297 5.5151 0.00000
298 5.5849 0.00000
299 5.6500 0.00000
300 5.6642 0.00000
301 5.7299 0.00000
302 5.7432 0.00000
303 5.7916 0.00000
304 5.8423 0.00000
305 5.9028 0.00000
306 5.9579 0.00000
307 6.0019 0.00000
308 6.0900 0.00000
309 6.1726 0.00000
310 6.1873 0.00000
311 6.2556 0.00000
312 6.2689 0.00000
313 6.3127 0.00000
314 6.4196 0.00000
315 6.4445 0.00000
316 6.4822 0.00000
317 6.5022 0.00000
318 6.5239 0.00000
319 6.5553 0.00000
320 6.5739 0.00000
321 6.6304 0.00000
322 6.6788 0.00000
323 6.6882 0.00000
324 6.7255 0.00000
325 6.7709 0.00000
326 6.7909 0.00000
327 6.8472 0.00000
328 6.8865 0.00000
329 6.9098 0.00000
330 6.9306 0.00000
331 6.9560 0.00000
332 6.9761 0.00000
333 7.0132 0.00000
334 7.0277 0.00000
335 7.0572 0.00000
336 7.0914 0.00000
337 7.1089 0.00000
338 7.1472 0.00000
339 7.1687 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1593 2.00000
2 -21.6721 2.00000
3 -21.5464 2.00000
4 -21.5064 2.00000
5 -21.4601 2.00000
6 -21.4179 2.00000
7 -21.4005 2.00000
8 -21.3774 2.00000
9 -21.3674 2.00000
10 -21.3302 2.00000
11 -21.2761 2.00000
12 -21.2151 2.00000
13 -21.1621 2.00000
14 -21.0928 2.00000
15 -21.0669 2.00000
16 -21.0415 2.00000
17 -20.9562 2.00000
18 -20.9194 2.00000
19 -20.8873 2.00000
20 -20.7964 2.00000
21 -20.7585 2.00000
22 -20.7431 2.00000
23 -20.6575 2.00000
24 -20.5727 2.00000
25 -20.5292 2.00000
26 -20.5083 2.00000
27 -20.4319 2.00000
28 -20.3999 2.00000
29 -20.3323 2.00000
30 -20.3033 2.00000
31 -20.2652 2.00000
32 -20.2145 2.00000
33 -20.2018 2.00000
34 -20.1606 2.00000
35 -20.1322 2.00000
36 -20.0789 2.00000
37 -20.0265 2.00000
38 -20.0123 2.00000
39 -19.9997 2.00000
40 -19.9961 2.00000
41 -19.9863 2.00000
42 -19.9649 2.00000
43 -19.9496 2.00000
44 -19.9193 2.00000
45 -19.8602 2.00000
46 -19.8354 2.00000
47 -19.8197 2.00000
48 -19.8075 2.00000
49 -19.7841 2.00000
50 -19.7745 2.00000
51 -19.7383 2.00000
52 -19.7133 2.00000
53 -19.7021 2.00000
54 -19.6974 2.00000
55 -19.6755 2.00000
56 -19.6648 2.00000
57 -19.6616 2.00000
58 -19.6443 2.00000
59 -19.6407 2.00000
60 -19.6323 2.00000
61 -19.6309 2.00000
62 -19.6214 2.00000
63 -19.6132 2.00000
64 -19.6059 2.00000
65 -19.5936 2.00000
66 -19.5907 2.00000
67 -19.5878 2.00000
68 -19.5843 2.00000
69 -19.5768 2.00000
70 -19.3941 2.00000
71 -11.1504 2.00000
72 -11.0154 2.00000
73 -10.9558 2.00000
74 -10.9245 2.00000
75 -10.8886 2.00000
76 -10.7285 2.00000
77 -10.6805 2.00000
78 -10.6288 2.00000
79 -10.5670 2.00000
80 -10.5283 2.00000
81 -10.3395 2.00000
82 -10.2089 2.00000
83 -10.1896 2.00000
84 -10.1478 2.00000
85 -9.8122 2.00000
86 -9.7666 2.00000
87 -9.7344 2.00000
88 -9.5785 2.00000
89 -9.3663 2.00000
90 -9.2843 2.00000
91 -9.2430 2.00000
92 -9.1234 2.00000
93 -9.0201 2.00000
94 -8.9490 2.00000
95 -8.9190 2.00000
96 -8.8291 2.00000
97 -8.7434 2.00000
98 -8.6258 2.00000
99 -8.6190 2.00000
100 -8.6048 2.00000
101 -8.5563 2.00000
102 -8.4427 2.00000
103 -8.4356 2.00000
104 -8.4109 2.00000
105 -8.3813 2.00000
106 -8.3210 2.00000
107 -8.2881 2.00000
108 -8.2790 2.00000
109 -8.2247 2.00000
110 -8.0912 2.00000
111 -7.9963 2.00000
112 -7.9795 2.00000
113 -7.8964 2.00000
114 -7.8908 2.00000
115 -7.7601 2.00000
116 -7.7479 2.00000
117 -7.7414 2.00000
118 -7.7165 2.00000
119 -7.7078 2.00000
120 -7.6781 2.00000
121 -7.6562 2.00000
122 -7.6281 2.00000
123 -7.6071 2.00000
124 -7.5826 2.00000
125 -7.5435 2.00000
126 -7.5172 2.00000
127 -7.5028 2.00000
128 -7.4878 2.00000
129 -7.4758 2.00000
130 -7.4576 2.00000
131 -7.4371 2.00000
132 -7.4021 2.00000
133 -7.3763 2.00000
134 -7.3548 2.00000
135 -7.3028 2.00000
136 -7.2930 2.00000
137 -7.2693 2.00000
138 -7.1925 2.00000
139 -6.8890 2.00000
140 -6.8330 2.00000
141 -6.7065 2.00000
142 -6.3906 2.00000
143 -5.9474 2.00000
144 -5.8289 2.00000
145 -5.6588 2.00000
146 -5.6206 2.00000
147 -5.5537 2.00000
148 -5.5431 2.00000
149 -5.5327 2.00000
150 -5.4481 2.00000
151 -5.4306 2.00000
152 -5.3672 2.00000
153 -5.3642 2.00000
154 -5.3235 2.00000
155 -5.3016 2.00000
156 -5.2792 2.00000
157 -5.2626 2.00000
158 -5.2276 2.00000
159 -5.2051 2.00000
160 -5.1857 2.00000
161 -5.1577 2.00000
162 -5.1269 2.00000
163 -5.1114 2.00000
164 -5.0830 2.00000
165 -5.0743 2.00000
166 -5.0494 2.00000
167 -5.0403 2.00000
168 -4.9968 2.00000
169 -4.9920 2.00000
170 -4.9554 2.00000
171 -4.9533 2.00000
172 -4.9103 2.00000
173 -4.8769 2.00000
174 -4.8643 2.00000
175 -4.8192 2.00000
176 -4.8084 2.00000
177 -4.7548 2.00000
178 -4.7473 2.00000
179 -4.7387 2.00000
180 -4.7036 2.00000
181 -4.6817 2.00000
182 -4.6678 2.00000
183 -4.6595 2.00000
184 -4.6415 2.00000
185 -4.6287 2.00000
186 -4.6067 2.00000
187 -4.5874 2.00000
188 -4.5679 2.00000
189 -4.5342 2.00000
190 -4.4915 2.00000
191 -4.4822 2.00000
192 -4.4576 2.00000
193 -4.4199 2.00000
194 -4.3964 2.00000
195 -4.3763 2.00000
196 -4.3199 2.00000
197 -4.2936 2.00000
198 -4.2624 2.00000
199 -4.2429 2.00000
200 -4.1886 2.00000
201 -4.1708 2.00000
202 -4.1474 2.00000
203 -4.1241 2.00000
204 -4.1122 2.00000
205 -4.1028 2.00000
206 -4.0825 2.00000
207 -4.0573 2.00000
208 -4.0442 2.00000
209 -4.0296 2.00000
210 -4.0006 2.00000
211 -3.9892 2.00000
212 -3.9681 2.00000
213 -3.9175 2.00000
214 -3.9039 2.00000
215 -3.8871 2.00000
216 -3.8606 2.00000
217 -3.8550 2.00000
218 -3.8451 2.00000
219 -3.8056 2.00000
220 -3.7941 2.00000
221 -3.7653 2.00000
222 -3.7554 2.00000
223 -3.7378 2.00000
224 -3.7258 2.00000
225 -3.7219 2.00000
226 -3.6841 2.00000
227 -3.6689 2.00000
228 -3.6538 2.00000
229 -3.6490 2.00000
230 -3.6328 2.00000
231 -3.6168 2.00000
232 -3.5563 2.00000
233 -3.5485 2.00000
234 -3.5050 2.00000
235 -3.4661 2.00000
236 -3.4562 2.00000
237 -3.4363 2.00000
238 -3.4122 2.00000
239 -3.3802 2.00000
240 -3.3414 2.00000
241 -3.3250 2.00000
242 -3.2962 2.00000
243 -3.2707 2.00000
244 -3.2642 2.00000
245 -3.2492 2.00000
246 -3.1802 2.00000
247 -3.1614 2.00000
248 -3.1532 2.00000
249 -3.1322 2.00000
250 -3.1262 2.00000
251 -3.0812 2.00000
252 -3.0527 2.00000
253 -3.0365 2.00000
254 -3.0158 2.00000
255 -2.9894 2.00001
256 -2.9823 2.00001
257 -2.9674 2.00002
258 -2.9493 2.00004
259 -2.9307 2.00007
260 -2.9272 2.00008
261 -2.8954 2.00021
262 -2.8841 2.00028
263 -2.8710 2.00040
264 -2.8558 2.00059
265 -2.8253 2.00125
266 -2.8100 2.00179
267 -2.7807 2.00343
268 -2.7377 2.00811
269 -2.7129 2.01263
270 -2.6913 2.01801
271 -2.6337 2.03934
272 -2.5692 2.06671
273 -2.5581 2.06947
274 -2.5367 2.07053
275 -2.5256 2.06808
276 -2.5151 2.06333
277 -2.4895 2.03935
278 -2.4806 2.02591
279 -2.4663 1.99814
280 -2.4402 1.92468
281 3.4126 0.00000
282 3.6034 0.00000
283 3.8998 0.00000
284 3.9797 0.00000
285 4.0106 0.00000
286 4.0450 0.00000
287 4.1471 0.00000
288 4.2520 0.00000
289 4.5321 0.00000
290 4.5894 0.00000
291 4.7231 0.00000
292 4.7553 0.00000
293 4.8967 0.00000
294 5.0513 0.00000
295 5.2111 0.00000
296 5.2897 0.00000
297 5.2935 0.00000
298 5.4104 0.00000
299 5.4364 0.00000
300 5.5637 0.00000
301 5.6388 0.00000
302 5.7307 0.00000
303 5.8884 0.00000
304 6.0126 0.00000
305 6.0867 0.00000
306 6.1611 0.00000
307 6.1728 0.00000
308 6.2316 0.00000
309 6.2959 0.00000
310 6.3128 0.00000
311 6.3790 0.00000
312 6.4223 0.00000
313 6.4445 0.00000
314 6.4703 0.00000
315 6.4936 0.00000
316 6.5627 0.00000
317 6.5891 0.00000
318 6.6349 0.00000
319 6.6663 0.00000
320 6.6707 0.00000
321 6.6970 0.00000
322 6.7628 0.00000
323 6.7783 0.00000
324 6.8150 0.00000
325 6.8490 0.00000
326 6.8753 0.00000
327 6.8875 0.00000
328 6.9100 0.00000
329 6.9339 0.00000
330 6.9484 0.00000
331 6.9916 0.00000
332 7.0093 0.00000
333 7.0139 0.00000
334 7.0284 0.00000
335 7.0405 0.00000
336 7.0812 0.00000
337 7.1118 0.00000
338 7.1218 0.00000
339 7.1382 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.184 26.770 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.770 37.361 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.003 -0.004 7.981 -0.000 0.000 14.894 -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 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.350 -7.074 0.204 0.026 0.072 -0.083 -0.012 -0.031
-7.074 3.878 -0.122 -0.017 -0.041 0.048 0.007 0.018
0.204 -0.122 5.978 0.056 -0.115 -1.968 -0.015 0.044
0.026 -0.017 0.056 6.434 0.021 -0.014 -2.144 -0.009
0.072 -0.041 -0.115 0.021 5.967 0.044 -0.009 -1.960
-0.083 0.048 -1.968 -0.014 0.044 0.668 0.005 -0.017
-0.012 0.007 -0.015 -2.144 -0.009 0.005 0.735 0.003
-0.031 0.018 0.044 -0.009 -1.960 -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 57546.91306 57703.66120-69099.02700 14.05838 291.47181 -217.96935
Hartree 67685.47347 67430.71033-56950.67723 30.73273 283.82063 -100.83532
E(xc) -2611.19948 -2609.05963 -2610.88344 0.89804 -0.09710 -0.48666
Local ************************118156.73749 -20.48771 -577.07059 277.80355
n-local -802.38272 -794.66397 -778.14618 -9.26106 -1.14870 -2.35838
augment 337.26777 330.58279 328.85560 -0.43649 0.31036 2.74314
Kinetic 10564.46911 10457.50477 10427.46232 -9.14565 3.85687 41.16897
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4756632 -25.5123810 -42.0812570 6.3582492 1.1432805 0.0659502
in kB -11.1462170 -18.3750791 -30.3086734 4.5794758 0.8234382 0.0475001
external PRESSURE = -19.9433231 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
-----------------------------------------------------------------------------------------------
0.414E+01 0.104E+02 0.736E+02 -.374E+01 -.967E+01 -.736E+02 -.429E+00 -.678E+00 -.257E-02 0.247E-03 0.698E-04 0.142E-03
0.227E+01 0.762E+01 0.232E+03 -.240E+01 -.739E+01 -.231E+03 0.737E-01 -.279E+00 -.387E+00 0.168E-03 -.161E-04 0.447E-03
0.389E+02 0.528E+02 -.455E+03 -.387E+02 -.542E+02 0.456E+03 -.280E+00 0.140E+01 -.359E+00 0.113E-03 0.111E-03 -.373E-04
0.210E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.330E+00 -.270E+01 0.137E+01 0.674E-04 -.170E-03 0.410E-03
0.144E+02 -.238E+01 -.758E+02 -.121E+02 0.301E+01 0.761E+02 -.245E+01 -.350E+00 -.849E+00 0.583E-04 -.543E-04 0.673E-04
0.817E+01 0.252E+00 0.376E+03 -.796E+01 -.905E-01 -.376E+03 -.197E+00 -.155E+00 0.181E+00 -.234E-03 -.482E-04 0.908E-03
-.122E+02 0.235E+01 -.222E+03 0.636E+01 -.115E+00 0.223E+03 0.586E+01 -.222E+01 -.113E+01 0.127E-03 -.631E-04 -.171E-03
-.110E+00 0.707E+00 0.751E+02 0.117E+00 -.740E+00 -.751E+02 -.409E-01 -.947E-01 0.890E-01 0.183E-03 -.235E-04 0.987E-04
-.306E+00 0.584E+01 0.228E+03 0.285E+00 -.546E+01 -.228E+03 0.405E-01 -.365E+00 -.292E+00 0.129E-03 -.494E-04 0.534E-03
0.155E+02 -.512E+02 -.456E+03 -.166E+02 0.522E+02 0.456E+03 0.111E+01 -.100E+01 -.887E+00 0.184E-03 -.167E-03 -.107E-03
0.294E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.244E+00 -.260E+01 0.153E+01 -.138E-03 0.454E-03 -.313E-04
0.112E+02 0.315E+01 -.100E+03 -.105E+02 -.338E+01 0.996E+02 -.406E+00 0.143E+00 0.594E+00 0.109E-04 0.178E-04 0.272E-04
0.664E+01 -.218E+01 0.374E+03 -.655E+01 0.216E+01 -.374E+03 -.968E-01 -.265E-01 0.259E+00 -.323E-03 0.205E-03 0.881E-03
0.227E+01 0.131E+02 -.272E+03 -.113E+01 -.132E+02 0.273E+03 -.113E+01 0.484E-01 -.495E+00 0.232E-03 0.135E-03 -.198E-03
-.331E+01 -.206E+01 0.810E+02 0.343E+01 0.155E+01 -.815E+02 -.626E-01 0.424E+00 0.235E+00 -.242E-03 -.123E-04 0.270E-03
-.641E+01 0.630E+01 0.228E+03 0.641E+01 -.598E+01 -.228E+03 0.640E-01 -.325E+00 0.167E+00 -.144E-03 0.384E-04 0.477E-03
-.459E+02 0.906E+02 -.482E+03 0.429E+02 -.868E+02 0.480E+03 0.307E+01 -.367E+01 0.215E+01 -.101E-03 0.111E-03 -.818E-04
-.572E+01 -.442E+01 0.511E+03 0.527E+01 0.724E+01 -.513E+03 0.455E+00 -.280E+01 0.152E+01 0.110E-03 -.511E-03 0.111E-02
0.254E+01 -.163E+02 -.667E+02 -.305E+01 0.175E+02 0.662E+02 0.337E+00 -.333E+00 0.150E+00 0.596E-05 -.726E-04 -.685E-04
-.124E+01 0.599E+00 0.381E+03 0.128E+01 -.661E+00 -.381E+03 -.211E-01 0.690E-01 -.457E+00 0.206E-03 -.968E-04 0.596E-03
-.693E+01 -.218E+02 -.223E+03 0.972E+01 0.218E+02 0.222E+03 -.280E+01 -.237E-01 0.142E+01 -.187E-03 -.939E-04 -.144E-05
-.286E+01 -.808E+01 0.749E+02 0.269E+01 0.714E+01 -.746E+02 0.106E+00 0.887E+00 -.227E+00 -.214E-03 0.205E-04 0.247E-03
-.139E-01 0.459E+01 0.233E+03 0.295E+00 -.438E+01 -.233E+03 -.285E+00 -.179E+00 0.178E+00 -.275E-04 -.340E-04 0.581E-03
-.138E+02 -.812E+02 -.459E+03 0.113E+02 0.828E+02 0.464E+03 0.259E+01 -.161E+01 -.509E+01 -.687E-04 -.121E-03 -.576E-04
-.648E+01 -.666E+01 0.512E+03 0.589E+01 0.946E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 0.207E-03 -.193E-03 0.983E-03
-.382E+01 0.278E+01 -.104E+03 0.278E+01 -.426E+01 0.102E+03 0.144E+01 0.828E+00 0.251E+01 0.355E-04 0.921E-04 -.703E-04
-.262E+01 -.645E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.207E+00 0.391E+00 -.209E+00 0.320E-03 0.963E-04 0.422E-03
-.231E+02 0.236E+02 -.281E+03 0.202E+02 -.232E+02 0.280E+03 0.293E+01 -.441E+00 0.113E+01 -.266E-03 0.122E-03 -.721E-04
-.345E+02 0.239E+02 -.541E+03 0.388E+02 -.238E+02 0.538E+03 -.433E+01 -.105E+00 0.307E+01 -.149E-03 -.175E-03 0.138E-03
0.525E+01 0.652E+02 -.568E+03 -.746E+01 -.638E+02 0.564E+03 0.219E+01 -.126E+01 0.322E+01 0.138E-03 0.352E-04 0.133E-05
0.351E+02 -.204E+02 -.555E+03 -.312E+02 0.202E+02 0.558E+03 -.348E+01 -.251E+00 -.404E+01 0.203E-03 -.303E-03 0.209E-03
0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.256E-03 0.901E-05 -.107E-03
0.509E+02 -.268E+02 -.114E+03 -.613E+02 0.389E+02 0.127E+03 0.102E+02 -.121E+02 -.129E+02 0.557E-04 0.475E-04 0.215E-03
0.108E+03 0.531E+01 0.458E+03 -.132E+03 -.703E+01 -.458E+03 0.240E+02 0.177E+01 -.460E+00 0.175E-03 -.120E-03 0.769E-03
0.723E+02 0.960E+02 -.345E+03 -.785E+02 -.107E+03 0.326E+03 0.627E+01 0.107E+02 0.190E+02 0.187E-03 -.368E-05 0.291E-05
-.384E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 -.211E-03 -.638E-03 0.316E-03
-.637E+02 -.292E+02 0.693E+02 0.821E+02 0.387E+02 -.783E+02 -.184E+02 -.952E+01 0.896E+01 0.296E-03 0.337E-04 0.276E-03
-.857E+02 0.663E+01 0.448E+03 0.107E+03 -.921E+01 -.448E+03 -.212E+02 0.247E+01 -.265E+00 -.833E-04 -.925E-04 0.122E-02
0.550E+01 -.245E+02 -.643E+03 0.427E+01 0.113E+02 0.662E+03 -.979E+01 0.132E+02 -.185E+02 0.192E-03 -.326E-03 -.451E-04
0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.587E-03 -.382E-03 0.156E-02
0.621E+02 -.499E+01 -.977E+02 -.765E+02 0.140E+01 0.816E+02 0.138E+02 0.295E+01 0.175E+02 0.270E-03 -.138E-03 -.193E-03
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.170E+01 -.212E+02 -.466E+01 -.245E-03 -.127E-03 0.834E-03
0.444E+02 -.734E+02 -.326E+03 -.505E+02 0.884E+02 0.343E+03 0.606E+01 -.150E+02 -.166E+02 0.546E-04 -.176E-03 -.180E-03
-.217E+02 0.969E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.523E-03 0.863E-04 0.249E-03
0.741E+02 0.895E+02 -.856E+03 -.775E+02 -.730E+02 0.886E+03 0.345E+01 -.165E+02 -.301E+02 -.802E-04 0.345E-03 -.110E-03
-.257E+02 -.457E+02 0.304E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.196E-03 -.337E-05 0.495E-03
-.703E+02 0.125E+03 -.920E+03 0.743E+02 -.131E+03 0.942E+03 -.409E+01 0.679E+01 -.221E+02 -.160E-03 0.139E-03 0.755E-04
0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.913E+03 0.262E+02 0.448E+01 0.202E+02 0.494E-03 -.458E-04 0.699E-03
0.717E+02 -.437E+02 -.683E+02 -.874E+02 0.529E+02 0.774E+02 0.155E+02 -.907E+01 -.942E+01 0.117E-03 -.151E-03 0.188E-03
0.103E+03 -.220E+00 0.456E+03 -.127E+03 -.125E+01 -.456E+03 0.240E+02 0.155E+01 -.636E+00 0.113E-03 0.637E-04 0.856E-03
-.816E+02 0.382E+01 -.423E+03 0.999E+02 -.185E+02 0.410E+03 -.184E+02 0.147E+02 0.139E+02 0.372E-03 0.121E-03 -.284E-03
-.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 -.337E-03 0.640E-03 0.232E-03
-.512E+02 -.408E+02 0.611E+02 0.657E+02 0.514E+02 -.720E+02 -.146E+02 -.106E+02 0.110E+02 0.248E-03 -.255E-04 0.147E-03
-.892E+02 0.378E+01 0.447E+03 0.111E+03 -.549E+01 -.447E+03 -.219E+02 0.165E+01 -.434E+00 -.843E-04 0.176E-03 0.115E-02
-.681E+02 0.773E+02 -.705E+03 0.879E+02 -.868E+02 0.722E+03 -.198E+02 0.953E+01 -.170E+02 0.281E-03 0.288E-03 -.207E-03
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.222E+01 -.648E-03 0.291E-04 0.146E-02
0.427E+02 0.249E+02 -.142E+03 -.534E+02 -.289E+02 0.124E+03 0.112E+02 0.423E+01 0.170E+02 0.384E-03 0.144E-03 -.166E-03
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 -.435E-03 0.302E-03 0.589E-03
0.568E+02 0.241E+01 -.401E+03 -.686E+02 0.213E+00 0.418E+03 0.118E+02 -.260E+01 -.173E+02 0.126E-03 0.163E-03 -.121E-03
-.357E+02 0.774E+02 0.132E+03 0.452E+02 -.965E+02 -.118E+03 -.945E+01 0.191E+02 -.132E+02 0.350E-03 -.152E-04 0.281E-03
-.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.266E-03 -.625E-04 0.550E-03
-.131E+03 -.930E+02 -.906E+03 0.144E+03 0.101E+03 0.926E+03 -.134E+02 -.784E+01 -.208E+02 -.292E-03 -.472E-03 0.200E-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 -.326E-03 0.159E-03 0.172E-03
0.541E+02 -.193E+02 -.119E+03 -.672E+02 0.330E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 -.928E-05 0.167E-04 0.751E-04
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.857E-04 -.166E-04 0.851E-03
-.131E+02 0.113E+03 -.336E+03 0.302E+01 -.128E+03 0.317E+03 0.101E+02 0.151E+02 0.191E+02 -.154E-03 -.463E-04 -.136E-04
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.424E-03 -.257E-03 0.528E-03
-.771E+02 -.457E+02 0.116E+03 0.952E+02 0.571E+02 -.130E+03 -.180E+02 -.114E+02 0.135E+02 -.352E-03 -.593E-04 0.251E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.486E-04 -.548E-04 0.768E-03
-.650E+02 -.105E+03 -.482E+03 0.731E+02 0.130E+03 0.477E+03 -.812E+01 -.243E+02 0.525E+01 -.287E-03 -.333E-03 0.613E-04
-.954E-01 0.700E+02 0.696E+03 0.515E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.342E+01 0.610E-03 -.241E-03 0.533E-03
0.685E+01 0.604E+02 -.124E+03 -.110E+02 -.761E+02 0.110E+03 0.535E+01 0.154E+02 0.122E+02 -.293E-03 -.500E-04 0.223E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.216E-03 -.263E-03 0.139E-02
-.195E+01 -.146E+03 -.321E+03 -.527E+01 0.167E+03 0.335E+03 0.718E+01 -.211E+02 -.140E+02 -.188E-04 -.111E-03 -.875E-04
-.307E+02 0.588E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.636E-03 0.212E-04 0.659E-03
0.216E+02 0.222E+03 -.891E+03 -.281E+02 -.246E+03 0.905E+03 0.655E+01 0.243E+02 -.144E+02 0.108E-03 0.238E-03 -.223E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.338E+01 -.163E+02 0.894E+01 -.636E-04 0.177E-04 0.603E-03
0.819E+02 0.120E+03 -.992E+03 -.944E+02 -.123E+03 0.102E+04 0.125E+02 0.278E+01 -.289E+02 0.158E-03 0.244E-03 -.781E-04
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.289E-03 -.190E-03 0.897E-03
0.450E+02 -.571E+02 -.112E+03 -.562E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.847E-05 -.344E-04 0.294E-04
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 0.122E-03 0.346E-04 0.955E-03
0.752E+01 0.265E+01 -.490E+03 -.803E+01 -.172E+02 0.479E+03 0.466E+00 0.146E+02 0.107E+02 -.305E-03 0.694E-04 -.112E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.445E-03 0.425E-03 0.545E-03
-.603E+02 -.362E+02 0.814E+02 0.753E+02 0.482E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.363E-03 0.179E-03 0.287E-03
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 0.884E-05 0.767E-04 0.594E-03
-.109E+03 0.606E+02 -.642E+03 0.128E+03 -.681E+02 0.650E+03 -.193E+02 0.752E+01 -.731E+01 -.350E-03 0.265E-03 -.126E-03
0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.645E-03 0.317E-03 0.260E-03
0.469E+02 0.642E+02 -.178E+03 -.607E+02 -.774E+02 0.163E+03 0.130E+02 0.134E+02 0.175E+02 -.389E-03 0.162E-03 0.105E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.391E-03 0.199E-03 0.116E-02
0.281E+02 0.174E+02 -.388E+03 -.382E+02 -.107E+02 0.400E+03 0.101E+02 -.667E+01 -.121E+02 -.857E-04 0.157E-03 -.890E-04
-.359E+02 0.231E+02 0.128E+03 0.456E+02 -.305E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.475E-03 -.293E-04 0.624E-03
0.864E+02 -.111E+03 -.649E+03 -.106E+03 0.110E+03 0.629E+03 0.195E+02 0.133E+00 0.198E+02 0.289E-03 -.323E-03 0.927E-04
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.139E-03 0.794E-04 0.711E-03
0.283E+02 -.120E+03 -.863E+03 -.133E+01 0.964E+02 0.864E+03 -.268E+02 0.228E+02 -.151E+01 0.224E-04 -.279E-03 0.192E-03
0.850E+02 0.907E+02 -.920E+03 -.941E+02 -.939E+02 0.934E+03 0.915E+01 0.342E+01 -.139E+02 0.254E-03 -.140E-03 0.224E-03
0.153E+02 -.234E+02 -.507E+03 -.362E+02 0.499E+02 0.501E+03 0.208E+02 -.264E+02 0.657E+01 0.285E-03 -.201E-03 -.693E-04
-.774E+02 -.170E+03 -.946E+03 0.105E+03 0.164E+03 0.973E+03 -.278E+02 0.646E+01 -.262E+02 -.199E-03 -.963E-04 -.315E-03
-.119E+03 0.601E+01 -.921E+03 0.142E+03 0.246E+02 0.931E+03 -.230E+02 -.306E+02 -.107E+02 -.210E-03 -.256E-03 0.355E-03
0.748E+02 -.145E+03 -.681E+03 -.863E+02 0.167E+03 0.655E+03 0.115E+02 -.225E+02 0.267E+02 -.575E-04 -.193E-03 0.774E-04
-.111E+03 0.110E+03 -.921E+03 0.108E+03 -.146E+03 0.932E+03 0.333E+01 0.368E+02 -.111E+02 0.126E-03 -.458E-03 -.239E-03
0.147E+03 -.138E+03 -.851E+03 -.176E+03 0.160E+03 0.835E+03 0.290E+02 -.221E+02 0.164E+02 -.432E-04 -.623E-03 -.323E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.650E-04 -.294E-03 -.187E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.845E-04 -.118E-03 0.497E-05
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.203E-04 0.285E-04 0.911E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.114E-03 0.131E-03 -.666E-05
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.999E-04 0.342E-03 0.970E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.133E-03 -.956E-04 -.808E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.991E-04 0.322E-03 0.169E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.145E-03 0.827E-04 -.859E-04
-.273E+02 0.393E+02 -.274E+02 0.325E+02 -.426E+02 0.227E+02 -.527E+01 0.332E+01 0.472E+01 0.271E-04 -.156E-04 -.327E-04
0.450E+02 0.541E+02 -.944E+02 -.507E+02 -.587E+02 0.910E+02 0.574E+01 0.461E+01 0.339E+01 -.165E-04 0.723E-04 -.128E-04
0.487E+02 -.750E+02 -.146E+03 -.537E+02 0.816E+02 0.145E+03 0.502E+01 -.661E+01 0.542E+00 0.152E-04 -.895E-05 -.461E-04
-.256E+02 0.743E+02 -.159E+03 0.278E+02 -.821E+02 0.160E+03 -.218E+01 0.779E+01 -.268E+00 -.299E-04 0.334E-04 0.447E-04
0.242E+02 -.513E+01 -.192E+03 -.286E+02 0.266E+01 0.199E+03 0.438E+01 0.251E+01 -.625E+01 -.697E-04 -.861E-04 0.758E-04
-.761E+02 -.528E+02 -.163E+03 0.822E+02 0.582E+02 0.164E+03 -.609E+01 -.540E+01 -.128E+01 -.982E-04 -.201E-03 -.607E-04
-.409E+01 -.248E+01 -.195E+03 0.582E+01 0.156E+01 0.202E+03 -.179E+01 0.940E+00 -.770E+01 -.121E-04 -.871E-04 -.207E-03
0.354E+02 -.807E+02 -.203E+03 -.379E+02 0.871E+02 0.209E+03 0.224E+01 -.584E+01 -.640E+01 0.150E-04 -.267E-04 0.487E-04
-----------------------------------------------------------------------------------------------
-.930E+02 -.847E+02 0.473E+02 0.639E-12 -.142E-12 0.304E-11 0.929E+02 0.847E+02 -.473E+02 0.142E-02 -.240E-02 0.301E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.032679 0.037608 0.022989
3.58065 1.22216 7.20237 -0.061080 -0.052931 0.027391
2.96853 0.87283 14.27924 -0.092336 0.042336 -0.022357
0.91763 3.88766 3.51309 -0.026942 -0.006708 0.094833
0.84938 3.73618 10.84339 -0.095079 0.288188 -0.519477
3.36384 3.62790 5.36278 0.018340 0.006566 0.072111
3.32441 3.42658 12.59575 -0.023335 0.019844 -0.057908
1.19462 6.16473 8.95528 -0.033387 -0.127638 0.101344
3.63807 6.09720 7.19090 0.019727 0.016329 0.107871
3.09867 5.83578 14.40535 0.025902 0.037432 -0.114288
1.04515 8.74535 3.44062 0.019314 -0.005039 0.101768
0.79931 8.55019 10.86674 0.244176 -0.078303 -0.044169
3.44327 8.50887 5.35962 -0.006177 -0.041348 0.102904
3.30759 8.19850 12.61863 0.008284 -0.094122 0.099221
6.02722 1.70194 9.06670 0.057128 -0.087791 -0.224338
8.41137 0.97806 7.22696 0.071049 0.003337 0.007870
7.91284 1.19015 14.44915 0.061752 0.080141 0.010915
5.75312 3.60997 3.48643 0.012407 0.017456 0.094683
5.78579 4.15253 10.80634 -0.169813 0.869657 -0.286158
8.19149 3.40094 5.38287 0.025149 0.006579 0.092660
8.10382 3.44816 12.56215 -0.003865 -0.012481 0.017751
6.09912 6.62892 9.02959 -0.058451 -0.060868 0.116070
8.47371 5.90592 7.15372 -0.003919 0.032795 0.082625
7.93397 6.40597 15.30094 0.043639 -0.081092 0.019903
5.82431 8.48726 3.46446 -0.002366 0.016860 0.094655
5.68854 9.02657 10.85883 0.397112 -0.651626 0.558548
8.28989 8.29991 5.31138 0.007365 -0.006853 0.133375
8.13183 8.34437 12.77506 0.019585 -0.018288 0.003410
9.39811 3.78958 15.23948 -0.083817 0.015384 0.038771
5.30497 2.12048 15.30797 -0.021955 0.108454 0.081276
6.07723 4.72609 16.91406 0.384762 -0.456338 -0.390271
0.63546 0.18203 2.42785 -0.012761 -0.007353 -0.034026
0.73207 0.31376 10.27931 -0.120216 0.006011 -0.078752
2.87554 2.37976 6.29488 -0.005661 0.043189 -0.022917
2.99564 1.84648 12.95608 -0.002950 -0.055836 0.061406
1.44258 2.65182 2.52740 0.007781 0.004695 -0.044932
1.45982 2.72874 9.72879 -0.027957 -0.073212 -0.030174
4.01271 4.80434 6.28263 0.008088 -0.109355 -0.059745
3.45074 4.31361 13.96368 -0.022517 0.060054 0.007908
4.47080 3.04400 4.31939 0.059378 -0.023238 -0.053991
4.30768 3.68722 11.26732 -0.519857 -0.643679 1.434557
2.10813 4.27747 4.56105 -0.071139 0.018702 -0.058008
1.86741 3.95575 12.05966 -0.041610 0.003368 -0.034082
2.54297 0.71836 8.35384 0.042993 -0.001356 -0.027197
1.47111 0.73574 14.91922 0.024784 0.005382 -0.016295
0.07447 1.44374 7.88135 -0.021099 0.025972 -0.040211
8.72808 2.25850 15.40864 -0.022053 -0.013263 -0.017890
0.43282 5.10407 2.57692 0.004098 -0.000997 -0.022066
0.62879 5.16990 10.11027 -0.208873 0.088656 -0.294306
2.94232 7.26556 6.29074 -0.022541 0.083644 -0.068384
3.65137 6.70846 13.13102 -0.076263 0.020352 0.010514
1.55355 7.46494 2.50534 0.001545 -0.014541 -0.036833
1.34154 7.61766 9.66182 -0.033016 0.077981 0.044556
4.04763 9.70253 6.29233 0.017883 -0.064020 -0.045331
3.62315 9.19184 13.87021 0.016524 0.016334 -0.032682
4.58206 7.92083 4.35471 0.065393 0.006594 -0.045883
4.22387 8.51366 11.33720 0.450784 0.282795 -0.545639
2.21342 9.14452 4.50882 -0.070621 0.019956 -0.058586
1.76129 8.45581 12.17856 -0.050051 0.018876 -0.014668
2.63791 5.65983 8.40368 0.023081 0.019241 -0.053405
0.21787 6.29261 7.66720 0.003545 0.041347 -0.050248
9.09097 5.31694 15.86414 -0.018606 -0.048135 -0.000519
5.37499 9.65934 2.45523 0.032796 -0.019875 -0.030856
5.54627 0.81586 10.35004 0.082403 -0.056662 0.247123
7.90330 1.93310 6.01566 -0.023645 0.065295 -0.032108
7.61187 1.95148 13.02199 -0.021665 -0.000979 0.019685
6.27660 2.34148 2.54339 -0.002805 -0.009878 -0.038197
6.35765 3.19769 9.61702 0.056816 -0.045581 0.194195
8.50401 4.36893 6.64983 -0.003835 -0.109253 -0.088435
8.90928 4.19333 13.73652 -0.000566 0.011836 -0.032158
9.43985 3.24281 4.36181 0.097854 -0.018146 -0.078331
9.16057 3.21527 11.41894 1.176632 -0.275013 -1.794696
6.91752 3.98328 4.56456 -0.074083 0.020696 -0.056322
6.81856 4.26124 12.06017 -0.038467 0.011782 -0.023126
7.33201 0.98390 8.43668 -0.102669 0.031299 0.064421
6.50462 0.95128 15.26983 0.033231 -0.003691 0.047485
4.89063 1.84584 7.92346 0.038575 0.016048 0.051053
3.84979 1.43839 15.54054 -0.082771 -0.042269 0.030176
5.33828 4.79881 2.48351 0.016865 0.010290 -0.051125
5.66636 5.67604 10.26968 -0.175887 0.023172 -0.310692
7.98832 6.81285 5.89714 -0.019459 0.073486 -0.067167
8.02614 7.00467 13.75214 -0.041473 0.080141 -0.091822
6.31671 7.20436 2.52549 0.008382 -0.001340 -0.033290
6.25662 8.12866 9.63391 -0.013387 0.115123 -0.052027
8.60621 9.23844 6.60336 0.004965 -0.078675 -0.065067
8.62620 9.53743 13.90342 -0.064894 0.003299 0.034949
9.53717 8.16664 4.29089 0.096275 -0.004261 -0.076088
9.06503 8.10797 11.39279 -0.851396 0.194215 1.869306
7.01990 8.89665 4.49628 -0.083633 0.052666 -0.079467
6.69740 8.85614 12.17165 -0.036833 0.001129 -0.007003
7.50172 6.09504 8.43550 0.000019 -0.016635 -0.026775
6.54131 5.58260 15.56400 -0.058872 -0.103450 0.217513
5.00684 6.67406 7.83667 -0.031352 0.015072 -0.080976
3.88834 6.03546 15.81608 0.173487 -0.609180 -0.815496
5.46832 3.28241 16.41154 0.070006 0.199596 0.098251
5.30562 2.70193 13.76774 -0.026611 0.064684 -0.091241
8.10359 7.62256 16.38399 0.071419 0.101510 0.097826
1.17855 3.55616 15.74027 0.027656 0.038620 -0.004184
1.54975 6.34128 14.56557 -0.035576 -0.031455 0.028366
7.37938 4.22597 17.81300 0.142596 0.104041 -0.011476
5.12473 5.56929 17.94723 -0.095292 0.083218 0.719102
0.94317 1.12583 2.52410 -0.000726 -0.005875 0.006529
1.88421 2.93589 1.71068 0.006833 -0.012179 0.021406
0.87289 5.99837 2.57787 -0.000633 -0.009022 0.012086
1.98471 7.71363 1.67129 0.001134 -0.009340 0.036125
5.71013 0.85173 2.54231 0.001238 -0.015603 -0.011285
6.65283 2.60701 1.68821 0.002185 -0.006514 0.026960
5.71277 5.72099 2.54868 0.005567 -0.007894 0.009481
6.70632 7.45709 1.67235 0.008147 -0.011701 0.032739
5.98076 2.27062 13.19782 0.003590 -0.006091 0.006527
0.79214 0.17914 14.48692 0.017130 0.012809 0.001009
7.50638 8.38286 16.29352 -0.017339 0.052368 0.020115
1.42176 2.60614 15.75864 -0.000216 -0.000369 -0.004198
1.03672 6.01853 15.33496 -0.015652 0.044053 -0.041099
8.08066 4.88633 17.95365 -0.032365 -0.075627 -0.006639
5.37030 5.43410 18.88911 -0.057144 0.019518 -0.545697
3.62699 6.66854 16.47709 -0.245136 0.534883 0.558471
-----------------------------------------------------------------------------------
total drift: -0.033314 -0.020973 0.012310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5569766865 eV
energy without entropy= -846.7051657104 energy(sigma->0) = -846.60637303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.116
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.471 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.987 0.501 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.888 0.429 1.916
29 0.622 0.948 0.467 2.037
30 0.625 0.975 0.495 2.096
31 0.620 0.945 0.465 2.030
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
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 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
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 2.988 0.006 4.233
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 4.245
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 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.975 0.007 4.225
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.963 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.240 2.985 0.010 4.236
95 1.228 2.997 0.004 4.230
96 1.247 2.979 0.011 4.236
97 1.243 2.957 0.011 4.211
98 1.247 2.956 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.245 2.951 0.011 4.206
101 1.247 2.947 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
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 0.153 0.006 0.000 0.159
116 0.151 0.005 0.000 0.157
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.14 239.28 16.10 363.52
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1083.497
User time (sec): 887.291
System time (sec): 196.207
Elapsed time (sec): 1084.160
Maximum memory used (kb): 950460.
Average memory used (kb): N/A
Minor page faults: 318119
Major page faults: 0
Voluntary context switches: 25733