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 2025.09.22 13:44:38
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 B 06Sep2000
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 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
POTCAR: PAW_PBE C 08Apr2002
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
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.434 0.723 0.214- 13 2.37 31 2.59
2 0.477 0.880 0.330- 40 0.57 26 1.73 33 2.11
3 0.113 0.435 0.177- 22 2.35 32 2.49
4 0.695 0.673 0.257- 13 0.91 76 1.31 65 1.71 33 2.47
5 0.840 0.737 0.413- 67 2.15 24 2.38
6 0.317 0.275 0.753- 18 1.46
7 0.932 0.963 0.362-
8 0.780 0.442 0.121- 56 1.49
9 0.140 0.765 0.010- 98 1.92 35 1.98
10 0.969 0.097 0.586- 25 2.10
11 0.465 0.344 0.514- 80 1.61
12 0.409 0.787 0.705- 51 0.61 48 1.27 109 1.41
13 0.620 0.688 0.247- 4 0.91 76 1.46 1 2.37 33 2.40
14 0.291 0.267 0.910-
15 0.216 0.026 0.557- 94 1.83
16 0.774 0.928 0.225- 76 1.89
17 0.013 0.798 0.926- 111 1.34 35 2.03
18 0.374 0.384 0.738- 6 1.46
19 0.529 0.929 0.647-
20 0.165 0.555 0.742-
21 0.602 0.644 0.025- 74 1.83 44 2.07
22 0.118 0.226 0.172- 3 2.35
23 0.526 0.242 0.937- 72 1.27
24 0.629 0.738 0.405- 5 2.38
25 0.840 0.051 0.630- 10 2.10
26 0.513 0.026 0.342- 2 1.73 43 2.02 40 2.16
27 0.196 0.354 0.079- 95 0.76 92 2.16
28 0.393 0.210 0.009- 123 1.35 72 1.76
29 0.488 0.452 0.878-
30 0.125 0.930 0.457- 118 0.73
31 0.226 0.817 0.227- 113 1.70 1 2.59
32 0.061 0.617 0.218- 3 2.49
33 0.629 0.856 0.293- 61 0.63 76 1.96 2 2.11 13 2.40 4 2.47
34 0.844 0.902 0.081- 127 1.47 53 1.91
35 0.122 0.682 0.956- 9 1.98 17 2.03
36 0.779 0.005 0.524- 79 1.58
37 0.104 0.568 0.554- 132 1.11
38 0.324 0.608 0.341-
39 0.019 0.339 0.448- 91 1.59
40 0.434 0.855 0.329- 2 0.57 26 2.16
41 0.737 0.063 0.372-
42 0.868 0.399 0.021- 82 0.60
43 0.503 0.046 0.404- 26 2.02
44 0.443 0.699 0.051- 21 2.07
45 0.905 0.101 0.818-
46 0.838 0.358 0.229- 69 1.62 89 1.72
47 0.620 0.526 0.795-
48 0.381 0.694 0.726- 12 1.27
49 0.891 0.165 0.895-
50 0.478 0.107 0.515-
51 0.452 0.821 0.706- 12 0.61 109 1.02
52 0.072 0.406 0.956-
53 0.827 0.801 0.128- 34 1.91
54 0.275 0.062 0.952-
55 0.761 0.155 0.844-
56 0.853 0.436 0.159- 8 1.49
57 0.718 0.828 0.480- 79 1.31
58 0.720 0.801 0.775-
59 0.875 0.385 0.643-
60 0.737 0.852 0.952-
61 0.609 0.881 0.276- 33 0.63
62 0.748 0.483 0.838-
63 0.352 0.834 0.530- 106 1.41
64 0.313 0.998 0.726- 102 1.64
65 0.784 0.585 0.227- 4 1.71
66 0.221 0.123 0.385-
67 0.801 0.569 0.384- 5 2.15
68 0.249 0.547 0.618-
69 0.750 0.245 0.219- 84 1.40 46 1.62
70 0.873 0.379 0.921-
71 0.839 0.345 0.761-
72 0.452 0.185 0.959- 23 1.27 28 1.76
73 0.674 0.315 0.845-
74 0.747 0.570 0.030- 21 1.83
75 0.952 0.973 0.503-
76 0.708 0.784 0.245- 4 1.31 13 1.46 16 1.89 33 1.96
77 0.872 0.390 0.485- 135 1.68 108 1.72
78 0.502 0.667 0.524-
79 0.744 0.942 0.482- 57 1.31 36 1.58
80 0.555 0.249 0.494- 11 1.61
81 0.420 0.194 0.121-
82 0.914 0.419 0.027- 42 0.60
83 0.554 0.045 0.202-
84 0.743 0.133 0.238- 69 1.40
85 0.523 0.430 0.171-
86 0.030 0.374 0.848-
87 0.674 0.302 0.075-
88 0.140 0.733 0.112-
89 0.746 0.434 0.263- 46 1.72
90 0.447 0.876 0.900-
91 0.133 0.424 0.448- 39 1.59
92 0.058 0.225 0.066- 27 2.16
93 0.951 0.599 0.368- 100 0.92
94 0.166 0.067 0.609- 15 1.83
95 0.157 0.367 0.098- 27 0.76
96 0.660 0.357 0.477- 120 0.87 108 1.43
97 0.662 0.054 0.752-
98 0.981 0.703 0.016- 9 1.92
99 0.541 0.235 0.402-
100 0.915 0.574 0.344- 93 0.92
101 0.346 0.583 0.288-
102 0.223 0.906 0.750- 64 1.64
103 0.378 0.312 0.200-
104 0.804 0.802 0.571-
105 0.260 0.504 0.987-
106 0.291 0.742 0.551- 63 1.41
107 0.461 0.253 0.323-
108 0.757 0.379 0.450- 135 1.34 96 1.43 77 1.72
109 0.436 0.910 0.707- 51 1.02 12 1.41
110 0.244 0.527 0.512-
111 0.041 0.901 0.908- 17 1.34
112 0.246 0.891 0.882-
113 0.169 0.924 0.258- 31 1.70
114 0.359 0.553 0.434-
115 0.948 0.589 0.673-
116 0.361 0.256 0.568-
117 0.591 0.102 0.678-
118 0.118 0.993 0.453- 30 0.73
119 0.022 0.159 0.248-
120 0.710 0.404 0.490- 96 0.87
121 0.434 0.600 0.687-
122 0.885 0.111 0.461-
123 0.499 0.200 0.029- 28 1.35
124 0.489 0.050 0.286-
125 0.913 0.632 0.506-
126 0.468 0.557 0.809-
127 0.785 0.962 0.116- 34 1.47
128 0.298 0.003 0.132-
129 0.126 0.731 0.448-
130 0.535 0.818 0.494-
131 0.260 0.499 0.368-
132 0.113 0.537 0.587- 37 1.11
133 0.093 0.595 0.445-
134 0.810 0.208 0.688-
135 0.809 0.275 0.460- 108 1.34 77 1.68
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
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 .
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 : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.434403650 0.723246520 0.214056750
0.477070230 0.880491810 0.330456180
0.113173550 0.434728560 0.177119330
0.694998260 0.673169060 0.257041670
0.839657890 0.737269550 0.412612780
0.316551200 0.275116430 0.752625120
0.931624010 0.962811810 0.361603650
0.779796360 0.441720500 0.120566790
0.139885190 0.765193350 0.009858140
0.969398430 0.097483070 0.586068240
0.464923370 0.343852260 0.513973300
0.408993750 0.786827420 0.705336150
0.620451310 0.687595250 0.246914310
0.290556730 0.266572460 0.909564260
0.215785760 0.026079400 0.556852850
0.774376710 0.928089660 0.224877060
0.012689620 0.798454550 0.926342100
0.374254960 0.384093260 0.738347810
0.529171050 0.928544540 0.647060980
0.164650140 0.555097230 0.741826540
0.602319460 0.644354070 0.024553080
0.117808840 0.225639490 0.172376050
0.526421300 0.241686860 0.936999910
0.628662110 0.738484970 0.404738770
0.840491210 0.050981000 0.630353740
0.512628430 0.026435910 0.342275790
0.195851800 0.353681110 0.079165460
0.393478660 0.209803140 0.009146910
0.487951940 0.451643880 0.877933910
0.124917920 0.929583970 0.456543740
0.226350590 0.817198980 0.226583040
0.060909530 0.616523220 0.217580720
0.628714530 0.855995790 0.292671480
0.843882920 0.902198340 0.081215250
0.122192040 0.682209590 0.956163510
0.778977920 0.005452440 0.523790440
0.103822550 0.568154690 0.554482310
0.323790710 0.607545130 0.341143290
0.018736440 0.339454750 0.447564310
0.433883510 0.854787400 0.328758230
0.737185620 0.063087610 0.372096380
0.867829200 0.399181320 0.020841590
0.502816520 0.045980410 0.404299700
0.442751170 0.698511540 0.050534450
0.905244000 0.100780900 0.817806030
0.837802590 0.357551400 0.229016020
0.619570680 0.526047930 0.795107050
0.380933000 0.693933000 0.725754970
0.891417030 0.165295990 0.894690140
0.478354180 0.107264240 0.514925200
0.451952840 0.820617330 0.705596260
0.072263620 0.406393620 0.956236140
0.826632100 0.800995570 0.128430010
0.275365670 0.061942280 0.951866450
0.761119230 0.154813490 0.843635520
0.853494440 0.435799470 0.158717990
0.717907540 0.827622750 0.479951330
0.719589710 0.801367580 0.775236150
0.875150920 0.385451320 0.643228200
0.737466310 0.852453190 0.952354480
0.609127790 0.880627030 0.276393460
0.747852770 0.483265330 0.838303500
0.352063890 0.834348230 0.530483350
0.313282600 0.997557120 0.726143830
0.784221510 0.585324980 0.226969740
0.221366840 0.123303590 0.384546780
0.800860130 0.568531700 0.383850400
0.248675450 0.547442980 0.618331750
0.750318000 0.245248760 0.219445420
0.873084110 0.379057920 0.920590490
0.839048710 0.345005410 0.761435750
0.451843870 0.185260320 0.959366180
0.673646130 0.314500490 0.844732740
0.747406770 0.570176050 0.030373750
0.951664440 0.972828610 0.503195630
0.707780720 0.783986860 0.244592760
0.872066080 0.389962600 0.485019150
0.502193410 0.667259920 0.524492190
0.744218770 0.941741900 0.481854470
0.555335150 0.249324310 0.493659510
0.420009860 0.193560030 0.120961670
0.913980560 0.419303650 0.027155340
0.553995380 0.044739830 0.201713880
0.743108890 0.132662810 0.238162100
0.522931930 0.429667760 0.171379590
0.030378110 0.374169620 0.848336310
0.674352860 0.301658920 0.075143350
0.140214720 0.732684900 0.112415860
0.746466340 0.434267570 0.262613310
0.446905740 0.876008080 0.900386110
0.132878200 0.424341870 0.447600620
0.057606910 0.225232840 0.065878140
0.950767820 0.599401100 0.368171360
0.165528610 0.066922980 0.608630070
0.157236320 0.367284640 0.097894230
0.660238370 0.356630510 0.477364680
0.661651620 0.053785650 0.751805760
0.980834150 0.703406820 0.015513200
0.540687890 0.234551110 0.402415470
0.915037270 0.574300940 0.344176260
0.346039860 0.583270990 0.288108870
0.222925110 0.906095380 0.750176180
0.377773230 0.311913870 0.200100830
0.803987390 0.801522440 0.571328550
0.259513640 0.503617140 0.987076670
0.291091100 0.741576140 0.551110850
0.460843580 0.252785860 0.322802270
0.757426450 0.378514320 0.449984240
0.435731660 0.909912550 0.707350260
0.243532270 0.527463400 0.512479220
0.041490920 0.900841070 0.907518940
0.245979340 0.891290590 0.882153410
0.169161020 0.923760130 0.258096830
0.358527760 0.553011720 0.434333570
0.948281560 0.588518690 0.673054040
0.361237790 0.255904570 0.568105240
0.591008110 0.101684060 0.678185890
0.117856970 0.993377800 0.452892340
0.022149720 0.158500290 0.247792050
0.710191650 0.404448020 0.489519040
0.434130010 0.600348220 0.687230300
0.885230780 0.111076240 0.460910360
0.499117030 0.200190920 0.029156320
0.488539080 0.050258600 0.286328220
0.913493240 0.632232260 0.506170860
0.468475500 0.557139850 0.808857550
0.784908260 0.961808850 0.116089230
0.298111500 0.002640180 0.132226590
0.125897600 0.730811250 0.447584930
0.535122100 0.818263470 0.493789730
0.259621410 0.499135580 0.368097620
0.113002890 0.537360970 0.586836000
0.092842370 0.594723220 0.444901450
0.809879150 0.208150960 0.687698500
0.809470650 0.275056850 0.459896160
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
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
----------------------------------------------------------------------------------------
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)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
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
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 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. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -0.00050
ROPT = -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= -0.287E-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 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 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 = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
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 68
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 : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 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)
0.43440365 0.72324652 0.21405675
0.47707023 0.88049181 0.33045618
0.11317355 0.43472856 0.17711933
0.69499826 0.67316906 0.25704167
0.83965789 0.73726955 0.41261278
0.31655120 0.27511643 0.75262512
0.93162401 0.96281181 0.36160365
0.77979636 0.44172050 0.12056679
0.13988519 0.76519335 0.00985814
0.96939843 0.09748307 0.58606824
0.46492337 0.34385226 0.51397330
0.40899375 0.78682742 0.70533615
0.62045131 0.68759525 0.24691431
0.29055673 0.26657246 0.90956426
0.21578576 0.02607940 0.55685285
0.77437671 0.92808966 0.22487706
0.01268962 0.79845455 0.92634210
0.37425496 0.38409326 0.73834781
0.52917105 0.92854454 0.64706098
0.16465014 0.55509723 0.74182654
0.60231946 0.64435407 0.02455308
0.11780884 0.22563949 0.17237605
0.52642130 0.24168686 0.93699991
0.62866211 0.73848497 0.40473877
0.84049121 0.05098100 0.63035374
0.51262843 0.02643591 0.34227579
0.19585180 0.35368111 0.07916546
0.39347866 0.20980314 0.00914691
0.48795194 0.45164388 0.87793391
0.12491792 0.92958397 0.45654374
0.22635059 0.81719898 0.22658304
0.06090953 0.61652322 0.21758072
0.62871453 0.85599579 0.29267148
0.84388292 0.90219834 0.08121525
0.12219204 0.68220959 0.95616351
0.77897792 0.00545244 0.52379044
0.10382255 0.56815469 0.55448231
0.32379071 0.60754513 0.34114329
0.01873644 0.33945475 0.44756431
0.43388351 0.85478740 0.32875823
0.73718562 0.06308761 0.37209638
0.86782920 0.39918132 0.02084159
0.50281652 0.04598041 0.40429970
0.44275117 0.69851154 0.05053445
0.90524400 0.10078090 0.81780603
0.83780259 0.35755140 0.22901602
0.61957068 0.52604793 0.79510705
0.38093300 0.69393300 0.72575497
0.89141703 0.16529599 0.89469014
0.47835418 0.10726424 0.51492520
0.45195284 0.82061733 0.70559626
0.07226362 0.40639362 0.95623614
0.82663210 0.80099557 0.12843001
0.27536567 0.06194228 0.95186645
0.76111923 0.15481349 0.84363552
0.85349444 0.43579947 0.15871799
0.71790754 0.82762275 0.47995133
0.71958971 0.80136758 0.77523615
0.87515092 0.38545132 0.64322820
0.73746631 0.85245319 0.95235448
0.60912779 0.88062703 0.27639346
0.74785277 0.48326533 0.83830350
0.35206389 0.83434823 0.53048335
0.31328260 0.99755712 0.72614383
0.78422151 0.58532498 0.22696974
0.22136684 0.12330359 0.38454678
0.80086013 0.56853170 0.38385040
0.24867545 0.54744298 0.61833175
0.75031800 0.24524876 0.21944542
0.87308411 0.37905792 0.92059049
0.83904871 0.34500541 0.76143575
0.45184387 0.18526032 0.95936618
0.67364613 0.31450049 0.84473274
0.74740677 0.57017605 0.03037375
0.95166444 0.97282861 0.50319563
0.70778072 0.78398686 0.24459276
0.87206608 0.38996260 0.48501915
0.50219341 0.66725992 0.52449219
0.74421877 0.94174190 0.48185447
0.55533515 0.24932431 0.49365951
0.42000986 0.19356003 0.12096167
0.91398056 0.41930365 0.02715534
0.55399538 0.04473983 0.20171388
0.74310889 0.13266281 0.23816210
0.52293193 0.42966776 0.17137959
0.03037811 0.37416962 0.84833631
0.67435286 0.30165892 0.07514335
0.14021472 0.73268490 0.11241586
0.74646634 0.43426757 0.26261331
0.44690574 0.87600808 0.90038611
0.13287820 0.42434187 0.44760062
0.05760691 0.22523284 0.06587814
0.95076782 0.59940110 0.36817136
0.16552861 0.06692298 0.60863007
0.15723632 0.36728464 0.09789423
0.66023837 0.35663051 0.47736468
0.66165162 0.05378565 0.75180576
0.98083415 0.70340682 0.01551320
0.54068789 0.23455111 0.40241547
0.91503727 0.57430094 0.34417626
0.34603986 0.58327099 0.28810887
0.22292511 0.90609538 0.75017618
0.37777323 0.31191387 0.20010083
0.80398739 0.80152244 0.57132855
0.25951364 0.50361714 0.98707667
0.29109110 0.74157614 0.55111085
0.46084358 0.25278586 0.32280227
0.75742645 0.37851432 0.44998424
0.43573166 0.90991255 0.70735026
0.24353227 0.52746340 0.51247922
0.04149092 0.90084107 0.90751894
0.24597934 0.89129059 0.88215341
0.16916102 0.92376013 0.25809683
0.35852776 0.55301172 0.43433357
0.94828156 0.58851869 0.67305404
0.36123779 0.25590457 0.56810524
0.59100811 0.10168406 0.67818589
0.11785697 0.99337780 0.45289234
0.02214972 0.15850029 0.24779205
0.71019165 0.40444802 0.48951904
0.43413001 0.60034822 0.68723030
0.88523078 0.11107624 0.46091036
0.49911703 0.20019092 0.02915632
0.48853908 0.05025860 0.28632822
0.91349324 0.63223226 0.50617086
0.46847550 0.55713985 0.80885755
0.78490826 0.96180885 0.11608923
0.29811150 0.00264018 0.13222659
0.12589760 0.73081125 0.44758493
0.53512210 0.81826347 0.49378973
0.25962141 0.49913558 0.36809762
0.11300289 0.53736097 0.58683600
0.09284237 0.59472322 0.44490145
0.80987915 0.20815096 0.68769850
0.80947065 0.27505685 0.45989616
position of ions in cartesian coordinates (Angst):
4.86532088 8.10036102 6.93543870
5.34318658 9.86150827 10.70678023
1.26754376 4.86895987 5.73866629
7.78398051 7.53949347 8.32815011
9.40416837 8.25741896 13.36865407
3.54537344 3.08130402 24.38505389
10.43418891 10.78349227 11.71595826
8.73371923 4.94726960 3.90636400
1.56671413 8.57016552 0.31940374
10.85726242 1.09181038 18.98861098
5.20714174 3.85114531 16.65273492
4.58073000 8.81246710 22.85289126
6.94905467 7.70106680 8.00002364
3.25423538 2.98561155 29.46988202
2.41680051 0.29208928 18.04203234
8.67301915 10.39460419 7.28601674
0.14212374 8.94269096 30.01348404
4.19165555 4.30184451 23.92246904
5.92671576 10.39969885 20.96477575
1.84408157 6.21708898 24.03517990
6.74597795 7.21676558 0.79551979
1.31945901 2.52716229 5.58498402
5.89591856 2.70689283 30.35879708
7.04101563 8.27103166 13.11353615
9.41350155 0.57098720 20.42346118
5.74143842 0.29608219 11.08973560
2.19354016 3.96122843 2.56496090
4.40696099 2.34979517 0.29635988
5.46506173 5.05841146 28.44505868
1.39908070 10.41134046 14.79201718
2.53512661 9.15262858 7.34129050
0.68218674 6.90506006 7.04961533
7.04160274 9.58715285 9.48255595
9.45148870 10.10462141 2.63137410
1.36855085 7.64074741 30.97969772
8.72455270 0.06106733 16.97081026
1.16281256 6.36333253 17.96522684
3.62645595 6.80450546 11.05304260
0.20984813 3.80189320 14.50108364
4.85949531 9.57361888 10.65176665
8.25647894 0.70658123 12.05592271
9.71968704 4.47083078 0.67526752
5.63154502 0.51498059 13.09931028
4.95881310 7.82332925 1.63731618
10.13873280 1.12874608 26.49691537
9.38338901 4.00457568 7.42011905
6.93919162 5.89173682 25.76146842
4.26644960 7.77204960 23.51446103
9.98387074 1.85131509 28.98796054
5.35756682 1.20135949 16.68357648
5.06187181 9.19091410 22.86131882
0.80935254 4.55160854 30.98205094
9.25827952 8.97115038 4.16113232
3.08409550 0.69375354 30.84047298
8.52453538 1.73391109 27.33379085
9.55913773 4.88095406 5.14246288
8.04056445 9.26937480 15.55042309
8.05940475 8.97531690 25.11765126
9.80169030 4.31705478 20.84059368
8.25962267 9.54747573 30.85628515
6.82223125 9.86302274 8.95514810
8.37595102 5.41257170 27.16103340
3.94311557 9.34470018 17.18766054
3.50876512 11.17263974 23.52706009
8.78328091 6.55563978 7.35381958
2.47930861 1.38100021 12.45931567
8.96963346 6.36755504 12.43675296
2.78516504 6.13136138 20.03394870
8.40356160 2.74678611 7.11003161
9.77854203 4.24544870 29.82713188
9.39734555 3.86406059 24.67051830
5.06065134 2.07491558 31.08346423
7.54483666 3.52240549 27.36934078
8.37095582 6.38597176 0.98410950
10.65864173 10.89568043 16.30353841
7.92714406 8.78065283 7.92480542
9.76714010 4.36758112 15.71462046
5.62456619 7.47331110 16.99354696
8.33525022 10.54750928 15.61208483
6.21975368 2.79243227 15.99456812
4.70411043 2.16787234 3.91915811
10.23658227 4.69620088 0.87983302
6.20474826 0.50108610 6.53552971
8.32281957 1.48582347 7.71645204
5.85683762 4.81227891 5.55269872
0.34023483 4.19069974 27.48609644
7.55275203 3.37857990 2.43464454
1.57040486 8.20607088 3.64227386
8.36042301 4.86379678 8.50867124
5.00534429 9.81129050 29.17250996
1.48823584 4.75262894 14.50226009
0.64519739 2.52260781 2.13445174
10.64859958 6.71329232 11.92875206
1.85392043 0.74953738 19.71961427
1.76104678 4.11358797 3.17177305
7.39466974 3.99426171 15.46661563
7.41049814 0.60239928 24.35850662
10.98534248 7.87815638 0.50262768
6.05570437 2.62697243 13.03826123
10.24841742 6.43217053 11.15131082
3.87564643 6.53263509 9.33472739
2.49676123 10.14826826 24.30570823
4.23106018 3.49343534 6.48326689
9.00465877 8.97705133 18.51104502
2.90655277 5.64051197 31.98128411
3.26022032 8.30565277 17.85599154
5.16144810 2.83120163 10.45879355
8.48317624 4.23936038 14.57948938
4.88019459 10.19102056 22.91814842
2.72756142 5.90759008 16.60432673
0.46469830 10.08941998 29.40361366
2.75496861 9.98245461 28.58177048
1.89460342 10.34611346 8.36233729
4.01551091 6.19373126 14.07240767
10.62075347 6.59140933 21.80695090
4.04586325 2.86613118 18.40660978
6.61929083 1.13886147 21.97322284
1.31999806 11.12583136 14.67371182
0.24807686 1.77520325 8.02846242
7.95414648 4.52981782 15.86041690
4.86225611 6.72390006 22.26626172
9.91458474 1.24405389 14.93349566
5.59011074 2.24213830 0.94466477
5.47163770 0.56289632 9.27703433
10.23112429 7.08100131 16.39993586
5.24692560 6.23996632 26.20698462
8.79097251 10.77225912 3.76129105
3.33884880 0.02957002 4.28414152
1.41005312 8.18508600 14.50175173
5.99336752 9.16455086 15.99878725
2.90775979 5.59031850 11.92636289
1.26563237 6.01844286 19.01348640
1.03983454 6.66090006 14.41480698
9.07064648 2.33129075 22.28143140
9.06607128 3.08063672 14.90063558
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 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 650577. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13870. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 1030 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.5661306E+04 (-0.2404363E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -27388.64756267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.27985061
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.00232885
eigenvalues EBANDS = -2304.05666576
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5661.30550042 eV
energy without entropy = 5661.30782926 energy(sigma->0) = 5661.30627670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.4712006E+04 (-0.4541836E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -27388.64756267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.27985061
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.00456880
eigenvalues EBANDS = -7016.06942149
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.29964233 eV
energy without entropy = 949.29507353 energy(sigma->0) = 949.29811940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.8396829E+03 (-0.7847300E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -27388.64756267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.27985061
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.04915552
eigenvalues EBANDS = -7855.69857575
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 109.61676376 eV
energy without entropy = 109.66591928 energy(sigma->0) = 109.63314893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.5389607E+02 (-0.4995353E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -27388.64756267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.27985061
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.02058365
eigenvalues EBANDS = -7909.62321514
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.72069623 eV
energy without entropy = 55.74127988 energy(sigma->0) = 55.72755745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.2359113E+01 (-0.2266067E+01)
number of electron 647.9999948 magnetization
augmentation part 49.3808057 magnetization
Broyden mixing:
rms(total) = 0.43297E+03 rms(broyden)= 0.43297E+03
rms(prec ) = 0.43299E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -27388.64756267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.27985061
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.04981791
eigenvalues EBANDS = -7911.95309357
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.36158355 eV
energy without entropy = 53.41140146 energy(sigma->0) = 53.37818952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.2767660E+03 (-0.2920129E+03)
number of electron 647.9999616 magnetization
augmentation part 24.4989948 magnetization
Broyden mixing:
rms(total) = 0.21975E+03 rms(broyden)= 0.21975E+03
rms(prec ) = 0.21998E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
1.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -28897.74797613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1955.15730932
PAW double counting = 14129026.28167163-14128586.33788532
entropy T*S EENTRO = -0.02669554
eigenvalues EBANDS = -6741.02624657
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.40441212 eV
energy without entropy = -223.37771658 energy(sigma->0) = -223.39551361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5776
total energy-change (2. order) :-0.1519419E+05 (-0.1757412E+05)
number of electron 648.0000225 magnetization
augmentation part 28.2803701 magnetization
Broyden mixing:
rms(total) = 0.31329E+03 rms(broyden)= 0.31329E+03
rms(prec ) = 0.31742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -30012.91471215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1853.81826060
PAW double counting = 54150067.06939231-54149637.38479050
entropy T*S EENTRO = -0.00427949
eigenvalues EBANDS = -20708.46888983
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15417.58960858 eV
energy without entropy = -15417.58532909 energy(sigma->0) = -15417.58818208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) : 0.1234001E+05 (-0.2166565E+05)
number of electron 648.0000161 magnetization
augmentation part 20.6366689 magnetization
Broyden mixing:
rms(total) = 0.14902E+03 rms(broyden)= 0.14901E+03
rms(prec ) = 0.15287E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
0.9047 0.9047 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -24983.52242989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1779.22184384
PAW double counting = 27584056.39083613-27583609.49461251
entropy T*S EENTRO = -0.01539338
eigenvalues EBANDS = -13340.45265220
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3077.57699752 eV
energy without entropy = -3077.56160414 energy(sigma->0) = -3077.57186639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.3648485E+04 (-0.4709211E+04)
number of electron 648.0000149 magnetization
augmentation part 46.1329690 magnetization
Broyden mixing:
rms(total) = 0.51231E+02 rms(broyden)= 0.51228E+02
rms(prec ) = 0.51623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
0.9145 0.9145 0.2851 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -25124.58717629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1728.79701130
PAW double counting = 22319015.86926248-22318562.95630032
entropy T*S EENTRO = -0.02392720
eigenvalues EBANDS = -9506.48656768
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.90771277 eV
energy without entropy = 570.93163998 energy(sigma->0) = 570.91568851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.1072596E+04 (-0.1107625E+04)
number of electron 648.0000071 magnetization
augmentation part 63.4017610 magnetization
Broyden mixing:
rms(total) = 0.10982E+03 rms(broyden)= 0.10982E+03
rms(prec ) = 0.11002E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
0.9232 0.9232 0.2318 0.2318 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -25391.07771319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1751.12307723
PAW double counting = 24971673.28739412-24971225.98858938
entropy T*S EENTRO = 0.02360932
eigenvalues EBANDS = -10329.35190084
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.68871225 eV
energy without entropy = -501.71232157 energy(sigma->0) = -501.69658203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1661574E+03 (-0.8533799E+02)
number of electron 647.9999994 magnetization
augmentation part 56.5057636 magnetization
Broyden mixing:
rms(total) = 0.12250E+03 rms(broyden)= 0.12250E+03
rms(prec ) = 0.12266E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4500
0.9334 0.9334 0.1996 0.1996 0.2169 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -25910.65666367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1774.09002873
PAW double counting = 27080940.77548718-27080500.04370682
entropy T*S EENTRO = 0.05883110
eigenvalues EBANDS = -9660.05073625
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.53134924 eV
energy without entropy = -335.59018034 energy(sigma->0) = -335.55095961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.4706657E+02 (-0.2527710E+02)
number of electron 648.0000043 magnetization
augmentation part 61.4077835 magnetization
Broyden mixing:
rms(total) = 0.10952E+03 rms(broyden)= 0.10952E+03
rms(prec ) = 0.10964E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4597
0.9728 0.9728 0.2786 0.2540 0.2540 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -25845.46194102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1773.19872528
PAW double counting = 27755764.41591312-27755323.90605852
entropy T*S EENTRO = -0.05991383
eigenvalues EBANDS = -9676.94691185
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.46477633 eV
energy without entropy = -288.40486251 energy(sigma->0) = -288.44480506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.6232260E+02 (-0.9865684E+01)
number of electron 647.9999998 magnetization
augmentation part 55.0608320 magnetization
Broyden mixing:
rms(total) = 0.11882E+03 rms(broyden)= 0.11882E+03
rms(prec ) = 0.11903E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4566
0.9917 0.9917 0.3306 0.3306 0.2906 0.2906 0.2978 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26109.74609471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1787.89579149
PAW double counting = 28336140.28795635-28335703.62435166
entropy T*S EENTRO = 0.10981082
eigenvalues EBANDS = -9361.36069436
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.14217157 eV
energy without entropy = -226.25198240 energy(sigma->0) = -226.17877518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) : 0.4902333E+02 (-0.2139410E+02)
number of electron 647.9999932 magnetization
augmentation part 54.3100383 magnetization
Broyden mixing:
rms(total) = 0.11971E+03 rms(broyden)= 0.11971E+03
rms(prec ) = 0.11986E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4796
1.0703 1.0703 0.4922 0.4922 0.2966 0.2966 0.2667 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26198.15467643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1792.65425192
PAW double counting = 28939094.26750223-28938659.31052886
entropy T*S EENTRO = 0.11700755
eigenvalues EBANDS = -9226.98781016
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.11884326 eV
energy without entropy = -177.23585081 energy(sigma->0) = -177.15784578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.7080754E+02 (-0.1801967E+02)
number of electron 647.9999941 magnetization
augmentation part 51.3648873 magnetization
Broyden mixing:
rms(total) = 0.11719E+03 rms(broyden)= 0.11719E+03
rms(prec ) = 0.11733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
1.2429 1.2429 0.5904 0.5904 0.2741 0.2741 0.2355 0.2355 0.2016 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26264.41037145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89821171
PAW double counting = 30396886.20592788-30396453.66214487
entropy T*S EENTRO = -0.11992085
eigenvalues EBANDS = -9094.51841686
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.31130394 eV
energy without entropy = -106.19138310 energy(sigma->0) = -106.27133033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.3193917E+02 (-0.1746464E+02)
number of electron 647.9999865 magnetization
augmentation part 45.9478875 magnetization
Broyden mixing:
rms(total) = 0.10986E+03 rms(broyden)= 0.10986E+03
rms(prec ) = 0.11004E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
1.4853 1.4853 0.5939 0.5939 0.2692 0.2692 0.2745 0.2745 0.1797 0.1797
0.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26336.10418388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1807.10456118
PAW double counting = 32886929.68974650-32886499.59955749
entropy T*S EENTRO = -0.13396587
eigenvalues EBANDS = -8995.62414506
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.37213414 eV
energy without entropy = -74.23816827 energy(sigma->0) = -74.32747885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.5058778E+02 (-0.1493525E+02)
number of electron 647.9999988 magnetization
augmentation part 44.4448088 magnetization
Broyden mixing:
rms(total) = 0.99849E+02 rms(broyden)= 0.99848E+02
rms(prec ) = 0.10021E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
1.6482 1.6482 0.6090 0.6090 0.2774 0.2774 0.2933 0.2933 0.1792 0.1792
0.1655 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26347.87273630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.32402276
PAW double counting = 35658179.34343383-35657751.49772260
entropy T*S EENTRO = 0.07517891
eigenvalues EBANDS = -9035.62750357
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.95991649 eV
energy without entropy = -125.03509540 energy(sigma->0) = -124.98497613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.8255659E+01 (-0.1888607E+02)
number of electron 647.9999625 magnetization
augmentation part 46.4303132 magnetization
Broyden mixing:
rms(total) = 0.89216E+02 rms(broyden)= 0.89215E+02
rms(prec ) = 0.89532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
1.7831 1.6863 0.6184 0.6184 0.2870 0.2870 0.3068 0.3068 0.1898 0.1898
0.1430 0.1430 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26439.30878505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.43311443
PAW double counting = 38000726.65867998-38000300.66763189
entropy T*S EENTRO = 0.00786631
eigenvalues EBANDS = -8954.63423010
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.21557585 eV
energy without entropy = -133.22344216 energy(sigma->0) = -133.21819795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.5657342E+02 (-0.1183010E+02)
number of electron 647.9999888 magnetization
augmentation part 46.5831307 magnetization
Broyden mixing:
rms(total) = 0.81099E+02 rms(broyden)= 0.81098E+02
rms(prec ) = 0.81388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4880
1.9944 1.5513 0.6204 0.6204 0.2920 0.2920 0.3068 0.3068 0.1865 0.1865
0.1395 0.1395 0.0978 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26521.13868719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03356180
PAW double counting = 39964033.09266603-39963608.82823105
entropy T*S EENTRO = 0.10452981
eigenvalues EBANDS = -8821.20140939
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.64215950 eV
energy without entropy = -76.74668931 energy(sigma->0) = -76.67700277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.1816300E+02 (-0.6638326E+01)
number of electron 647.9999923 magnetization
augmentation part 45.7999345 magnetization
Broyden mixing:
rms(total) = 0.75899E+02 rms(broyden)= 0.75898E+02
rms(prec ) = 0.76225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
2.0474 1.5270 0.6221 0.6221 0.2950 0.2950 0.3054 0.3054 0.1999 0.1681
0.1394 0.1394 0.0936 0.0936 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26601.31197783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1825.73420969
PAW double counting = 41013854.45662669-41013430.99336457
entropy T*S EENTRO = -0.04039841
eigenvalues EBANDS = -8726.61966703
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47916097 eV
energy without entropy = -58.43876256 energy(sigma->0) = -58.46569484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.1663752E+02 (-0.1531149E+01)
number of electron 647.9999941 magnetization
augmentation part 45.7782880 magnetization
Broyden mixing:
rms(total) = 0.72276E+02 rms(broyden)= 0.72275E+02
rms(prec ) = 0.72583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
2.0731 1.5192 0.6228 0.6228 0.2970 0.2970 0.3024 0.3024 0.2002 0.1670
0.1371 0.1371 0.0964 0.0964 0.0897 0.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26648.60228623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1828.87122865
PAW double counting = 41574007.56851730-41573584.51473334
entropy T*S EENTRO = -0.06323502
eigenvalues EBANDS = -8665.39654237
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.84164052 eV
energy without entropy = -41.77840550 energy(sigma->0) = -41.82056218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.3268676E+01 (-0.8919724E+00)
number of electron 647.9999927 magnetization
augmentation part 45.3325695 magnetization
Broyden mixing:
rms(total) = 0.70451E+02 rms(broyden)= 0.70451E+02
rms(prec ) = 0.70774E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4139
2.0750 1.5189 0.6229 0.6229 0.2972 0.2972 0.3016 0.3016 0.2006 0.1656
0.1376 0.1376 0.0982 0.0982 0.0891 0.0598 0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26678.93235457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1830.73631333
PAW double counting = 41845972.49053480-41845549.64368844
entropy T*S EENTRO = -0.16146276
eigenvalues EBANDS = -8633.35771724
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.57296440 eV
energy without entropy = -38.41150164 energy(sigma->0) = -38.51914348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.3443273E+00 (-0.1541884E+00)
number of electron 647.9999915 magnetization
augmentation part 45.3533439 magnetization
Broyden mixing:
rms(total) = 0.70171E+02 rms(broyden)= 0.70171E+02
rms(prec ) = 0.70489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3926
2.0726 1.5201 0.6231 0.6231 0.2970 0.2970 0.3012 0.3012 0.2018 0.1644
0.1376 0.1376 0.0956 0.0956 0.0885 0.0607 0.0247 0.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26681.51943419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1830.89045017
PAW double counting = 41864969.18751134-41864546.35508932
entropy T*S EENTRO = -0.17831027
eigenvalues EBANDS = -8630.54917536
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.22863715 eV
energy without entropy = -38.05032687 energy(sigma->0) = -38.16920039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.1060208E+01 (-0.1570876E+00)
number of electron 647.9999999 magnetization
augmentation part 45.0099492 magnetization
Broyden mixing:
rms(total) = 0.70145E+02 rms(broyden)= 0.70144E+02
rms(prec ) = 0.70515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
2.0876 1.5142 0.6230 0.6230 0.2983 0.2983 0.3018 0.3018 0.2048 0.1508
0.1453 0.1453 0.1228 0.1228 0.0939 0.0784 0.0784 0.0314 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26685.74611029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1831.17456481
PAW double counting = 41875389.51947296-41874966.71307199
entropy T*S EENTRO = -0.05038655
eigenvalues EBANDS = -8627.76872463
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.28884521 eV
energy without entropy = -39.23845866 energy(sigma->0) = -39.27204970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.4229946E+01 (-0.3932086E+00)
number of electron 648.0000031 magnetization
augmentation part 45.0894931 magnetization
Broyden mixing:
rms(total) = 0.70181E+02 rms(broyden)= 0.70181E+02
rms(prec ) = 0.70542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3784
2.1112 1.5140 0.6235 0.6235 0.3057 0.3057 0.2911 0.2911 0.1998 0.1801
0.1801 0.2029 0.1520 0.1447 0.1447 0.0899 0.0899 0.0554 0.0312 0.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26678.74952721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1830.70869202
PAW double counting = 41890351.48539062-41889928.62706780
entropy T*S EENTRO = -0.23259014
eigenvalues EBANDS = -8638.39909937
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.51879140 eV
energy without entropy = -43.28620126 energy(sigma->0) = -43.44126136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.1056342E+02 (-0.1776224E+01)
number of electron 647.9999983 magnetization
augmentation part 45.0667989 magnetization
Broyden mixing:
rms(total) = 0.69963E+02 rms(broyden)= 0.69962E+02
rms(prec ) = 0.70342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3715
2.1370 1.5064 0.6236 0.6236 0.2617 0.3145 0.3145 0.2836 0.2836 0.2192
0.2192 0.2060 0.1703 0.1325 0.1325 0.1242 0.0697 0.0697 0.0477 0.0305
0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26668.91541435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1830.20807563
PAW double counting = 42037281.12420110-42036858.14873008
entropy T*S EENTRO = 0.23797359
eigenvalues EBANDS = -8658.88372637
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.08221000 eV
energy without entropy = -54.32018359 energy(sigma->0) = -54.16153453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.3057773E+01 (-0.5764415E+00)
number of electron 648.0000054 magnetization
augmentation part 45.0131128 magnetization
Broyden mixing:
rms(total) = 0.69329E+02 rms(broyden)= 0.69328E+02
rms(prec ) = 0.69705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
2.1579 1.5000 0.6238 0.6238 0.3047 0.3284 0.3284 0.2815 0.2815 0.2441
0.2441 0.2126 0.1629 0.1369 0.1369 0.1234 0.0734 0.0734 0.0517 0.0517
0.0310 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26663.70097683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1830.12749555
PAW double counting = 42210232.09395197-42209809.05195677
entropy T*S EENTRO = -0.04523274
eigenvalues EBANDS = -8666.85867445
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.13998278 eV
energy without entropy = -57.09475004 energy(sigma->0) = -57.12490520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.5455455E+01 (-0.1236593E+01)
number of electron 648.0000057 magnetization
augmentation part 45.2548916 magnetization
Broyden mixing:
rms(total) = 0.68042E+02 rms(broyden)= 0.68041E+02
rms(prec ) = 0.68521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3553
2.1754 1.4958 0.6237 0.6237 0.3368 0.3395 0.3395 0.2836 0.2836 0.2531
0.2531 0.2034 0.1677 0.1331 0.1331 0.1145 0.0852 0.0852 0.0678 0.0678
0.0452 0.0306 0.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26680.47241296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1831.46549754
PAW double counting = 42534808.83526149-42534385.86027414
entropy T*S EENTRO = -0.12146365
eigenvalues EBANDS = -8656.73745673
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.59543796 eV
energy without entropy = -62.47397431 energy(sigma->0) = -62.55495008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.1238667E+01 (-0.5978826E+00)
number of electron 648.0000091 magnetization
augmentation part 44.8987923 magnetization
Broyden mixing:
rms(total) = 0.66913E+02 rms(broyden)= 0.66913E+02
rms(prec ) = 0.67368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
2.1294 1.5259 0.6287 0.6287 0.4180 0.3859 0.3859 0.2759 0.2759 0.2959
0.2959 0.2157 0.1268 0.1268 0.1428 0.1428 0.1490 0.1290 0.0729 0.0729
0.0520 0.0454 0.0308 0.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26696.39484910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1832.45558834
PAW double counting = 42735405.44475283-42734982.55659658
entropy T*S EENTRO = 0.02343414
eigenvalues EBANDS = -8640.62451108
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.35677097 eV
energy without entropy = -61.38020510 energy(sigma->0) = -61.36458234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.1196325E+02 (-0.1523503E+01)
number of electron 647.9999847 magnetization
augmentation part 44.8274525 magnetization
Broyden mixing:
rms(total) = 0.66443E+02 rms(broyden)= 0.66442E+02
rms(prec ) = 0.66935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3589
2.1393 1.5349 0.6352 0.6352 0.4847 0.4361 0.4361 0.2842 0.2842 0.3075
0.3075 0.2195 0.1674 0.1674 0.1480 0.1480 0.1179 0.1179 0.0986 0.0735
0.0735 0.0505 0.0442 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26700.57541495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1833.13960126
PAW double counting = 42858206.29738244-42857783.31984761
entropy T*S EENTRO = 0.11554976
eigenvalues EBANDS = -8649.27270213
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.32002075 eV
energy without entropy = -73.43557051 energy(sigma->0) = -73.35853733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.1386807E+02 (-0.2285921E+01)
number of electron 648.0000134 magnetization
augmentation part 44.7984594 magnetization
Broyden mixing:
rms(total) = 0.64369E+02 rms(broyden)= 0.64368E+02
rms(prec ) = 0.64861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3593
2.1895 1.5341 0.5413 0.6328 0.6328 0.4952 0.4952 0.2876 0.2876 0.3088
0.3088 0.2214 0.1908 0.1908 0.1479 0.1371 0.1371 0.1070 0.1070 0.0767
0.0767 0.0782 0.0505 0.0441 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26725.89281594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1834.54953727
PAW double counting = 43282548.97996207-43282126.05408721
entropy T*S EENTRO = -0.07547477
eigenvalues EBANDS = -8638.99062356
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.18809166 eV
energy without entropy = -87.11261689 energy(sigma->0) = -87.16293340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.6999048E+01 (-0.3245611E+01)
number of electron 648.0000134 magnetization
augmentation part 45.6635290 magnetization
Broyden mixing:
rms(total) = 0.62973E+02 rms(broyden)= 0.62972E+02
rms(prec ) = 0.63488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
2.2792 1.5077 0.6006 0.6327 0.6327 0.5630 0.5630 0.2909 0.2909 0.3118
0.3118 0.2166 0.2166 0.1965 0.1965 0.1312 0.1294 0.1294 0.1096 0.1096
0.0746 0.0746 0.0752 0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26736.31800660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1835.96264817
PAW double counting = 43760544.88081157-43760122.15627821
entropy T*S EENTRO = 0.10180606
eigenvalues EBANDS = -8636.95353141
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.18713993 eV
energy without entropy = -94.28894599 energy(sigma->0) = -94.22107528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.3293909E+02 (-0.1170402E+01)
number of electron 648.0000103 magnetization
augmentation part 44.5490723 magnetization
Broyden mixing:
rms(total) = 0.60324E+02 rms(broyden)= 0.60323E+02
rms(prec ) = 0.60948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
2.2806 1.5161 0.6470 0.6379 0.6379 0.6322 0.6322 0.2931 0.2931 0.3101
0.3101 0.2509 0.2509 0.1826 0.1826 0.1365 0.1365 0.1276 0.1276 0.1289
0.1212 0.0752 0.0752 0.0730 0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26761.91290537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1838.93310577
PAW double counting = 44643949.64465041-44643527.36045848
entropy T*S EENTRO = -0.03989456
eigenvalues EBANDS = -8646.68614012
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.12623186 eV
energy without entropy = -127.08633730 energy(sigma->0) = -127.11293367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.3238772E+02 (-0.2062037E+01)
number of electron 648.0000159 magnetization
augmentation part 44.6708300 magnetization
Broyden mixing:
rms(total) = 0.58294E+02 rms(broyden)= 0.58294E+02
rms(prec ) = 0.58914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3696
2.2518 1.5449 0.6940 0.7385 0.7385 0.6333 0.6333 0.3383 0.3383 0.2899
0.2899 0.2809 0.2809 0.2250 0.1653 0.1653 0.1353 0.1353 0.1194 0.1194
0.1114 0.1114 0.0746 0.0746 0.0717 0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26777.97956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1840.58156361
PAW double counting = 45092871.55822414-45092449.49503477
entropy T*S EENTRO = 0.05550638
eigenvalues EBANDS = -8664.53005581
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.51395078 eV
energy without entropy = -159.56945716 energy(sigma->0) = -159.53245291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.2168119E+02 (-0.1701975E+01)
number of electron 648.0000191 magnetization
augmentation part 44.7247947 magnetization
Broyden mixing:
rms(total) = 0.56623E+02 rms(broyden)= 0.56623E+02
rms(prec ) = 0.57185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3772
2.1871 1.5983 0.8842 0.8842 0.7417 0.6358 0.6358 0.3744 0.3744 0.2869
0.2869 0.2982 0.2982 0.2304 0.1740 0.1740 0.1462 0.1462 0.1247 0.1247
0.1158 0.1158 0.1018 0.0747 0.0747 0.0720 0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26809.37583524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1843.70570514
PAW double counting = 45605275.34869559-45604853.77388061
entropy T*S EENTRO = -0.06577514
eigenvalues EBANDS = -8657.32945745
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.19513722 eV
energy without entropy = -181.12936208 energy(sigma->0) = -181.17321217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.8576753E+02 (-0.2226673E+01)
number of electron 648.0000166 magnetization
augmentation part 44.9991680 magnetization
Broyden mixing:
rms(total) = 0.54518E+02 rms(broyden)= 0.54518E+02
rms(prec ) = 0.55214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
2.1883 1.6086 0.9797 0.9797 0.7685 0.6347 0.6347 0.3926 0.3926 0.2862
0.2862 0.3057 0.3057 0.1851 0.1851 0.2023 0.1724 0.1266 0.1266 0.1465
0.1273 0.1273 0.1284 0.0981 0.0748 0.0748 0.0720 0.0505 0.0439 0.0307
0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26847.67844857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1848.85576695
PAW double counting = 46426868.36596122-46426448.02577281
entropy T*S EENTRO = -0.11026673
eigenvalues EBANDS = -8708.66531686
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -266.96266631 eV
energy without entropy = -266.85239958 energy(sigma->0) = -266.92591074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.6506029E+02 (-0.1663393E+01)
number of electron 648.0000169 magnetization
augmentation part 44.9610407 magnetization
Broyden mixing:
rms(total) = 0.55102E+02 rms(broyden)= 0.55102E+02
rms(prec ) = 0.55807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
2.2547 1.5641 1.0683 1.0683 0.7905 0.6413 0.6413 0.4156 0.4156 0.2869
0.2869 0.3121 0.3121 0.2191 0.2191 0.2097 0.1703 0.1703 0.1315 0.1315
0.1267 0.1267 0.1169 0.1169 0.0951 0.0747 0.0747 0.0722 0.0505 0.0439
0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26853.93292643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1851.83401107
PAW double counting = 46923127.11769179-46922708.37197596
entropy T*S EENTRO = 0.00189209
eigenvalues EBANDS = -8768.96705928
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.02295625 eV
energy without entropy = -332.02484834 energy(sigma->0) = -332.02358694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.6373028E+02 (-0.1014419E+01)
number of electron 648.0000211 magnetization
augmentation part 45.2431888 magnetization
Broyden mixing:
rms(total) = 0.54008E+02 rms(broyden)= 0.54008E+02
rms(prec ) = 0.54707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3859
2.2629 1.5494 1.1435 1.1435 0.8076 0.6490 0.6490 0.4367 0.4367 0.2880
0.2880 0.3172 0.3172 0.2566 0.2566 0.2279 0.1711 0.1711 0.1449 0.1449
0.1263 0.1263 0.1192 0.1192 0.1107 0.0941 0.0748 0.0748 0.0721 0.0505
0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26861.98677577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1854.65570940
PAW double counting = 47489487.45974705-47489070.53284357
entropy T*S EENTRO = 0.08973253
eigenvalues EBANDS = -8825.73421971
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.75323960 eV
energy without entropy = -395.84297213 energy(sigma->0) = -395.78315045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.6121049E+02 (-0.9168678E+00)
number of electron 648.0000198 magnetization
augmentation part 45.2317112 magnetization
Broyden mixing:
rms(total) = 0.54090E+02 rms(broyden)= 0.54089E+02
rms(prec ) = 0.54835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3960
2.2934 1.5010 1.2660 1.2660 0.8293 0.6629 0.6629 0.5046 0.5046 0.3539
0.3539 0.2881 0.2881 0.2946 0.2946 0.2173 0.2047 0.1754 0.1754 0.1314
0.1258 0.1258 0.1224 0.1224 0.1146 0.1146 0.0940 0.0748 0.0748 0.0721
0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26855.54770055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1856.00654293
PAW double counting = 47757917.07263960-47757501.79281931
entropy T*S EENTRO = 0.04651717
eigenvalues EBANDS = -8893.04431712
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.96372679 eV
energy without entropy = -457.01024396 energy(sigma->0) = -456.97923251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.1173123E+03 (-0.2015158E+01)
number of electron 648.0000227 magnetization
augmentation part 45.3799242 magnetization
Broyden mixing:
rms(total) = 0.55667E+02 rms(broyden)= 0.55666E+02
rms(prec ) = 0.56407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3865
2.2695 1.5309 1.2363 1.2363 0.8170 0.6596 0.6596 0.4843 0.4843 0.3489
0.3489 0.2880 0.2880 0.2907 0.2907 0.1867 0.2147 0.2147 0.1749 0.1749
0.1254 0.1254 0.1224 0.1224 0.1258 0.1258 0.1087 0.0932 0.0748 0.0748
0.0721 0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26814.83324016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1856.22408890
PAW double counting = 47923233.36627102-47922820.46457337
entropy T*S EENTRO = 0.08333394
eigenvalues EBANDS = -9048.94735523
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -574.27606441 eV
energy without entropy = -574.35939836 energy(sigma->0) = -574.30384240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) : 0.5695659E+02 (-0.5209643E+00)
number of electron 648.0000210 magnetization
augmentation part 45.0514146 magnetization
Broyden mixing:
rms(total) = 0.55669E+02 rms(broyden)= 0.55669E+02
rms(prec ) = 0.56409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3920
2.2167 1.5590 1.2603 1.2603 0.7627 0.6623 0.6623 0.5931 0.4977 0.4977
0.3591 0.3591 0.2879 0.2879 0.2999 0.2999 0.2272 0.1757 0.1757 0.1912
0.1571 0.1269 0.1269 0.1210 0.1210 0.1231 0.1231 0.1069 0.0926 0.0748
0.0748 0.0721 0.0505 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26866.21228651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1857.71509123
PAW double counting = 47952703.71314889-47952289.75472157
entropy T*S EENTRO = 0.00333134
eigenvalues EBANDS = -8943.07944868
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.31947481 eV
energy without entropy = -517.32280615 energy(sigma->0) = -517.32058526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.5574334E+02 (-0.8609958E+00)
number of electron 648.0000234 magnetization
augmentation part 44.4380435 magnetization
Broyden mixing:
rms(total) = 0.56644E+02 rms(broyden)= 0.56644E+02
rms(prec ) = 0.57396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3792
2.2013 1.5723 1.2522 1.2522 0.8002 0.6599 0.6599 0.4900 0.4900 0.3565
0.3559 0.3559 0.2879 0.2879 0.2984 0.2984 0.1615 0.2284 0.1753 0.1753
0.1920 0.1592 0.1267 0.1267 0.1210 0.1210 0.1237 0.1237 0.1072 0.0926
0.0748 0.0748 0.0721 0.0307 0.0307 0.0505 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26934.66909130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1860.30981218
PAW double counting = 47963379.17407683-47962964.41385151
entropy T*S EENTRO = -0.02038233
eigenvalues EBANDS = -8822.25211315
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.57613880 eV
energy without entropy = -461.55575648 energy(sigma->0) = -461.56934470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.2193901E+01 (-0.6766254E-01)
number of electron 648.0000221 magnetization
augmentation part 44.4479995 magnetization
Broyden mixing:
rms(total) = 0.56671E+02 rms(broyden)= 0.56671E+02
rms(prec ) = 0.57416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3739
2.2232 1.5704 1.2464 1.2464 0.8088 0.6577 0.6577 0.4870 0.4870 0.3305
0.3305 0.3556 0.3556 0.2878 0.2878 0.2986 0.2986 0.2283 0.1950 0.1752
0.1752 0.1582 0.1267 0.1267 0.1212 0.1212 0.1242 0.1242 0.1076 0.0927
0.0748 0.0748 0.0721 0.0505 0.0236 0.0439 0.0307 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26936.07753600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1860.50420118
PAW double counting = 47966620.35817251-47966205.56286027
entropy T*S EENTRO = -0.03425000
eigenvalues EBANDS = -8818.86537550
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.38223760 eV
energy without entropy = -459.34798760 energy(sigma->0) = -459.37082093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.5977538E+01 (-0.5067446E-01)
number of electron 648.0000190 magnetization
augmentation part 44.5768754 magnetization
Broyden mixing:
rms(total) = 0.56503E+02 rms(broyden)= 0.56503E+02
rms(prec ) = 0.57236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
2.3670 1.5280 1.2593 1.2593 0.7993 0.6555 0.6555 0.4924 0.4924 0.5027
0.5027 0.3640 0.3640 0.2878 0.2878 0.3048 0.3048 0.2100 0.2100 0.1767
0.1767 0.1629 0.1629 0.1276 0.1276 0.1254 0.1254 0.1215 0.1215 0.1107
0.0929 0.0748 0.0748 0.0721 0.0307 0.0307 0.0505 0.0439 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26934.09230769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1860.65313821
PAW double counting = 48020816.12797789-48020401.48111221
entropy T*S EENTRO = -0.00198001
eigenvalues EBANDS = -8826.86090213
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.35977546 eV
energy without entropy = -465.35779545 energy(sigma->0) = -465.35911545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.5412464E+01 (-0.2446091E+00)
number of electron 648.0000233 magnetization
augmentation part 44.1556033 magnetization
Broyden mixing:
rms(total) = 0.57058E+02 rms(broyden)= 0.57058E+02
rms(prec ) = 0.57810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3888
2.4068 1.5196 1.2522 1.2522 0.8053 0.6374 0.6374 0.6570 0.6570 0.5174
0.5174 0.3703 0.3703 0.2878 0.2878 0.2948 0.2948 0.2416 0.2416 0.2336
0.1740 0.1740 0.1869 0.1652 0.1258 0.1258 0.1215 0.1215 0.1250 0.1250
0.1090 0.0929 0.0748 0.0748 0.0721 0.0307 0.0307 0.0505 0.0439 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26959.50391267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.74118772
PAW double counting = 48673024.32571508-48672609.86968556
entropy T*S EENTRO = 0.04309320
eigenvalues EBANDS = -8808.80404783
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.77223958 eV
energy without entropy = -470.81533278 energy(sigma->0) = -470.78660398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.2598465E+02 (-0.8792443E+00)
number of electron 648.0000191 magnetization
augmentation part 44.4447444 magnetization
Broyden mixing:
rms(total) = 0.56942E+02 rms(broyden)= 0.56942E+02
rms(prec ) = 0.57669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4045
2.5399 1.4762 1.2332 1.2332 0.8283 0.8334 0.8334 0.6528 0.6528 0.5756
0.5756 0.4145 0.4145 0.3428 0.3428 0.2877 0.2877 0.2887 0.2887 0.2348
0.2000 0.1747 0.1747 0.1648 0.1648 0.1258 0.1258 0.1215 0.1215 0.1257
0.1257 0.1092 0.0929 0.0748 0.0748 0.0721 0.0307 0.0307 0.0505 0.0439
0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26966.54845844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1861.87863308
PAW double counting = 48964694.21825515-48964278.83444433
entropy T*S EENTRO = 0.08969214
eigenvalues EBANDS = -8775.88667919
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78759110 eV
energy without entropy = -444.87728325 energy(sigma->0) = -444.81748848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.4154500E+02 (-0.9834494E+00)
number of electron 648.0000179 magnetization
augmentation part 43.6694795 magnetization
Broyden mixing:
rms(total) = 0.55944E+02 rms(broyden)= 0.55943E+02
rms(prec ) = 0.56680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
2.5844 1.4874 1.2532 1.2532 0.9892 0.9892 0.8452 0.6604 0.6604 0.6409
0.6409 0.4504 0.4504 0.3581 0.3581 0.2877 0.2877 0.3071 0.3071 0.2413
0.2140 0.2140 0.1746 0.1746 0.1682 0.1682 0.1258 0.1258 0.1215 0.1215
0.1254 0.1254 0.1092 0.0929 0.0748 0.0748 0.0721 0.0505 0.0307 0.0307
0.0439 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26943.00842105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1858.56819386
PAW double counting = 49878361.83023261-49877944.20475489
entropy T*S EENTRO = -0.04453648
eigenvalues EBANDS = -8756.67871548
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.24259095 eV
energy without entropy = -403.19805448 energy(sigma->0) = -403.22774546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.7996261E+01 (-0.2016114E+01)
number of electron 648.0000068 magnetization
augmentation part 44.8634593 magnetization
Broyden mixing:
rms(total) = 0.57635E+02 rms(broyden)= 0.57634E+02
rms(prec ) = 0.58340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4210
2.6306 1.4938 1.2656 1.2656 1.0528 1.0528 0.8541 0.7256 0.7256 0.6393
0.6393 0.4693 0.4693 0.3664 0.3664 0.2877 0.2877 0.3183 0.3183 0.2356
0.2301 0.2301 0.1746 0.1746 0.1673 0.1673 0.1258 0.1258 0.1215 0.1215
0.1261 0.1261 0.1225 0.1094 0.0929 0.0748 0.0748 0.0721 0.0307 0.0307
0.0505 0.0439 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26926.71471314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1856.33958534
PAW double counting = 50925798.58003890-50925379.00287588
entropy T*S EENTRO = 0.04970927
eigenvalues EBANDS = -8764.79348526
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.24633029 eV
energy without entropy = -395.29603956 energy(sigma->0) = -395.26290004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.4862861E+02 (-0.8753837E+00)
number of electron 648.0000090 magnetization
augmentation part 44.1681512 magnetization
Broyden mixing:
rms(total) = 0.58789E+02 rms(broyden)= 0.58788E+02
rms(prec ) = 0.59507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
2.6558 1.4853 1.2650 1.2650 1.0740 1.0740 0.8586 0.7683 0.7683 0.6447
0.6447 0.4745 0.4745 0.3679 0.3679 0.2877 0.2877 0.3186 0.3186 0.2365
0.2365 0.2385 0.1957 0.1746 0.1746 0.1574 0.1574 0.1258 0.1258 0.1215
0.1215 0.1260 0.1260 0.1132 0.1095 0.0929 0.0748 0.0748 0.0721 0.0307
0.0307 0.0505 0.0439 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26886.04440939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1854.51242294
PAW double counting = 51876175.48486621-51875755.34653735
entropy T*S EENTRO = -0.19057572
eigenvalues EBANDS = -8852.58611972
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87494256 eV
energy without entropy = -443.68436683 energy(sigma->0) = -443.81141732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.4625444E+02 (-0.1362557E+01)
number of electron 648.0000148 magnetization
augmentation part 44.9587636 magnetization
Broyden mixing:
rms(total) = 0.58774E+02 rms(broyden)= 0.58774E+02
rms(prec ) = 0.59502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
2.2712 1.4273 1.4273 1.0845 1.0845 0.9241 0.9241 0.5500 0.5500 0.4494
0.4494 0.3658 0.3658 0.3322 0.3322 0.2248 0.2248 0.1762 0.1762 0.1898
0.0067 0.1669 0.1669 0.1290 0.1290 0.1166 0.1166 0.1295 0.1295 0.0307
0.0307 0.0746 0.0746 0.0441 0.0474 0.0512 0.1144 0.1035 0.0967 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -26818.65435366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1851.06460418
PAW double counting = 52173356.61086167-52172936.40622647
entropy T*S EENTRO = 0.01572888
eigenvalues EBANDS = -8963.05540622
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.12938114 eV
energy without entropy = -490.14511001 energy(sigma->0) = -490.13462410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.2090525E+04 (-0.2146769E+04)
number of electron 647.9999863 magnetization
augmentation part 28.4638578 magnetization
Broyden mixing:
rms(total) = 0.14850E+03 rms(broyden)= 0.14850E+03
rms(prec ) = 0.14918E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3758
2.3749 1.3830 1.3830 1.0138 1.0138 0.9344 0.9344 0.5493 0.5493 0.4698
0.4698 0.3780 0.3780 0.3376 0.3376 0.0441 0.2301 0.2301 0.2024 0.1748
0.1748 0.1640 0.1640 0.1292 0.1292 0.1164 0.1164 0.1292 0.1292 0.0248
0.0310 0.0310 0.0744 0.0744 0.0440 0.0507 0.0579 0.0705 0.0988 0.1007
0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -29705.64085006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2056.40810516
PAW double counting = 55861017.50844707-55860371.98155648
entropy T*S EENTRO = -0.05497435
eigenvalues EBANDS = -8597.18921096
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2580.65462913 eV
energy without entropy = -2580.59965478 energy(sigma->0) = -2580.63630435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 5088
total energy-change (2. order) : 0.2974788E+03 (-0.7414239E+03)
number of electron 647.9999889 magnetization
augmentation part 26.8858316 magnetization
Broyden mixing:
rms(total) = 0.15603E+03 rms(broyden)= 0.15603E+03
rms(prec ) = 0.15677E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
2.2945 1.3823 1.3823 1.0280 1.0280 0.9361 0.9361 0.5486 0.5486 0.4685
0.4685 0.3779 0.3779 0.3367 0.3367 0.0438 0.2296 0.2296 0.2046 0.1747
0.1747 0.0161 0.0161 0.1639 0.1639 0.0310 0.0310 0.1297 0.1297 0.1162
0.1162 0.0440 0.0507 0.0556 0.0745 0.0745 0.1291 0.1291 0.0707 0.0986
0.1012 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -29702.49942602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2057.29571230
PAW double counting = 55851628.45549213-55850559.90118408
entropy T*S EENTRO = 0.07635991
eigenvalues EBANDS = -8726.89823103
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.17586632 eV
energy without entropy = -2283.25222623 energy(sigma->0) = -2283.20131962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.5815340E+03 (-0.2141910E+03)
number of electron 647.9999898 magnetization
augmentation part 26.9402400 magnetization
Broyden mixing:
rms(total) = 0.15468E+03 rms(broyden)= 0.15468E+03
rms(prec ) = 0.15546E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
2.2915 1.3892 1.3892 1.0208 1.0208 0.9292 0.9292 0.5517 0.5517 0.4690
0.4690 0.3775 0.3775 0.3364 0.3364 0.0643 0.2280 0.2280 0.2048 0.1748
0.1748 0.0465 0.0465 0.1643 0.1643 0.1300 0.1300 0.1155 0.1155 0.1293
0.1293 0.0308 0.0308 0.0744 0.0744 0.0377 0.0438 0.0504 0.0608 0.0712
0.0981 0.1022 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -29742.14433335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2059.17044264
PAW double counting = 55093329.37157768-55092562.25208445
entropy T*S EENTRO = 0.01998445
eigenvalues EBANDS = -8969.17089869
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2864.70990125 eV
energy without entropy = -2864.72988570 energy(sigma->0) = -2864.71656273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) :-0.8815942E+07 (-0.1374106E+07)
number of electron 647.3479866 magnetization
augmentation part 20.4293114 magnetization
Broyden mixing:
rms(total) = 0.17197E+03 rms(broyden)= 0.17197E+03
rms(prec ) = 0.17251E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
2.3210 1.3672 1.3672 1.0261 1.0261 0.9634 0.9634 0.5508 0.5508 0.4702
0.4702 0.3723 0.3723 0.3344 0.3344 0.0713 0.2270 0.2270 0.0562 0.0562
0.2047 0.1740 0.1740 0.1633 0.1633 0.1301 0.1301 0.1163 0.1163 0.1291
0.1291 0.1084 0.1084 0.0953 0.0743 0.0743 0.0491 0.0491 0.0304 0.0304
0.0718 0.0437 0.0437 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -29870.11629139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2065.93757105
PAW double counting = 54667779.28939939-54667562.96333571
entropy T*S EENTRO = 0.02786758
eigenvalues EBANDS = -8824238.82493996
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8818806.35431856 eV
energy without entropy = -8818806.38218614 energy(sigma->0) = -8818806.36360776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 5984
total energy-change (2. order) :-0.1726208E+11 (-0.1035383E+11)
number of electron 639.6961589 magnetization
augmentation part 13.6198984 magnetization
Broyden mixing:
rms(total) = 0.18063E+03 rms(broyden)= 0.18062E+03
rms(prec ) = 0.18128E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
1.4165 1.4165 1.0272 1.0272 0.8433 0.8433 0.4475 0.4475 0.4049 0.4049
0.3340 0.3340 0.3046 0.3046 0.0503 0.0503 0.1916 0.1652 0.1652 0.0333
0.0333 0.1612 0.1612 0.1097 0.1097 0.1146 0.1146 0.1002 0.1002 0.1095
0.0714 0.0714 0.0811 0.0636 0.0636 0.0305 0.0305 0.0413 0.0413 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -29629.81345553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2047.34518779
PAW double counting = 55743813.93557067-55720864.73221788
entropy T*S EENTRO = 0.01539963
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1727090E+11 (-0.1470230E+05)
number of electron 662.5747507 magnetization
augmentation part 30.2041280 magnetization
Broyden mixing:
rms(total) = 0.13860E+03 rms(broyden)= 0.13859E+03
rms(prec ) = 0.13983E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3010
1.4112 1.4112 1.0221 1.0221 0.8636 0.8636 0.4611 0.4611 0.4279 0.4279
0.3513 0.3513 0.3460 0.3460 0.2447 0.0554 0.0554 0.1966 0.1650 0.1650
0.0323 0.0323 0.1608 0.1608 0.1086 0.1086 0.1141 0.1141 0.1098 0.0982
0.0982 0.0729 0.0729 0.0305 0.0305 0.0411 0.0411 0.0659 0.0659 0.0501
0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -28714.41057849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1973.19158949
PAW double counting = 49653234.63302413-49652825.46759836
entropy T*S EENTRO = -0.01963986
eigenvalues EBANDS = -8353.43583488
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1665.21362750 eV
energy without entropy = -1665.19398764 energy(sigma->0) = -1665.20708088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 5288
total energy-change (2. order) : 0.4950310E+02 (-0.2764275E+04)
number of electron 682.7277380 magnetization
augmentation part 29.3089985 magnetization
Broyden mixing:
rms(total) = 0.86561E+02 rms(broyden)= 0.86560E+02
rms(prec ) = 0.86863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
1.4293 1.4293 1.0483 1.0483 0.8818 0.8818 0.5024 0.5024 0.4510 0.4510
0.3832 0.3832 0.3796 0.3208 0.3208 0.2543 0.0551 0.0551 0.1950 0.1650
0.1650 0.0322 0.0322 0.1608 0.1608 0.1087 0.1087 0.1126 0.1126 0.1109
0.0987 0.0987 0.0724 0.0724 0.0815 0.0665 0.0665 0.0304 0.0304 0.0410
0.0410 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -28156.20246509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1941.83120152
PAW double counting = 45645508.75701669-45645096.42767642
entropy T*S EENTRO = -0.00442085
eigenvalues EBANDS = -8833.95958959
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1615.71052327 eV
energy without entropy = -1615.70610242 energy(sigma->0) = -1615.70904965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) :-0.4081012E+03 (-0.7247091E+03)
number of electron 681.2942234 magnetization
augmentation part 33.8384456 magnetization
Broyden mixing:
rms(total) = 0.61020E+02 rms(broyden)= 0.61019E+02
rms(prec ) = 0.62216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
1.4448 1.4448 1.0503 1.0503 0.8559 0.8559 0.6038 0.6038 0.4619 0.4619
0.3866 0.3866 0.3543 0.3008 0.3008 0.2491 0.2491 0.0588 0.0588 0.1694
0.1694 0.1873 0.0320 0.0320 0.1629 0.1629 0.1103 0.1103 0.1082 0.1082
0.1105 0.1046 0.1046 0.0304 0.0304 0.0417 0.0417 0.0729 0.0729 0.0811
0.0502 0.0674 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -27673.31405948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1968.18356799
PAW double counting = 44455732.35106450-44455317.21668971
entropy T*S EENTRO = -0.03324971
eigenvalues EBANDS = -9754.07781483
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2023.81177075 eV
energy without entropy = -2023.77852104 energy(sigma->0) = -2023.80068752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.7652666E+05 (-0.8773636E+04)
number of electron 681.7443512 magnetization
augmentation part 33.9436991 magnetization
Broyden mixing:
rms(total) = 0.37714E+02 rms(broyden)= 0.37713E+02
rms(prec ) = 0.38163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3166
1.4986 1.4986 1.0718 1.0718 0.8763 0.8763 0.5124 0.5124 0.4741 0.4741
0.4078 0.4078 0.3884 0.3884 0.3096 0.3096 0.2550 0.2550 0.0564 0.0564
0.1938 0.1655 0.1655 0.0311 0.0311 0.1618 0.1618 0.1105 0.1105 0.1074
0.1074 0.1111 0.1067 0.1067 0.0304 0.0304 0.0735 0.0735 0.0420 0.0420
0.0812 0.0683 0.0683 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -28171.80993893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.59042353
PAW double counting = 41882173.00403002-41881757.12440477
entropy T*S EENTRO = -0.00721371
eigenvalues EBANDS = -85794.42435149
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78550.47604487 eV
energy without entropy = -78550.46883115 energy(sigma->0) = -78550.47364030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) : 0.4015012E+05 (-0.2924627E+02)
number of electron 681.7443512 magnetization
augmentation part 33.9436991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -6104.78836340
-Hartree energ DENC = -28445.32467316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1995.06367455
PAW double counting = 42579975.36197050-42579559.64712422
entropy T*S EENTRO = 0.01745668
eigenvalues EBANDS = -45386.11906221
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38400.35234737 eV
energy without entropy = -38400.36980405 energy(sigma->0) = -38400.35816626
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -95.0715 2-109.4120 3 -93.9346 4-109.6977 5 -95.1813
6 -92.6501 7 -95.5515 8 -91.6072 9 -93.1320 10 -94.9198
11 -94.2510 12-107.2974 13-109.2867 14 -94.1809 15 -94.7956
16 -96.6068 17 -93.2845 18 -92.1137 19 -93.8190 20 -94.4073
21 -95.0329 22 -95.2312 23 -96.8193 24 -95.2527 25 -92.8615
26 -94.5160 27 -99.7183 28 -95.4320 29 -95.6266 30 -97.3293
31 -95.0300 32 -95.3236 33-106.3966 34 -96.7233 35 -93.4742
36 -78.4201 37 -76.1025 38 -80.1022 39 -78.8527 40-107.7308
41 -77.8886 42 -92.8182 43 -85.8489 44 -74.3028 45 -75.5797
46 -78.8398 47 -85.0175 48 -80.3257 49 -70.5227 50 -79.3004
51-107.3153 52 -82.8235 53 -78.7114 54 -79.0941 55 -77.2367
56 -77.4313 57 -79.3295 58 -67.8800 59 -77.7539 60 -60.4402
61 -99.9843 62 -78.5440 63 -82.0485 64 -80.6775 65 -78.2205
66 -72.2124 67 -79.7884 68 -70.9826 69 -80.3490 70 -77.5401
71 -67.1998 72 -83.8735 73 -75.8151 74 -78.0036 75 -92.9540
76 -82.2535 77 -78.1066 78 -75.7479 79 -80.8308 80 -78.8995
81 -74.7157 82 -92.7716 83 -74.8195 84 -79.1513 85 -80.0959
86 -78.5920 87 -87.7776 88 -99.8575 89 -77.5711 90 -72.0577
91 -79.7727 92 -77.4176 93 -85.1646 94 -79.7566 95 -89.9020
96 -81.9389 97 -70.2297 98 -80.0328 99 -86.4009 100 -84.3558
101 -79.9143 102 -80.0019 103 -76.4464 104 -95.7367 105 -86.0997
106 -82.4084 107 -79.4551 108 -82.1295 109 -82.8054 110 -76.9961
111 -79.3929 112 -71.7516 113 -78.2301 114 -90.4193 115 -70.9201
116 -38.6910 117 -38.5211 118 -67.1088 119 -41.3079 120 -45.2708
121 -39.0878 122 -40.4442 123 -42.8013 124 -39.3956 125 -40.4951
126 -39.8415 127 -40.6499 128 -36.8402 129 -42.1840 130 -40.3799
131 -40.6948 132 -36.5459 133 -41.9379 134 -58.4803 135 -61.8269
E-fermi : -2.5341 XC(G=0): -6.5571 alpha+bet : -3.7316
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -389.8068 2.00000
2 -45.5057 2.00000
3 -39.5462 2.00000
4 -38.3875 2.00000
5 -33.9457 2.00000
6 -32.1209 2.00000
7 -29.9512 2.00000
8 -29.6057 2.00000
9 -29.4779 2.00000
10 -28.5610 2.00000
11 -27.7709 2.00000
12 -27.0675 2.00000
13 -26.7716 2.00000
14 -25.9436 2.00000
15 -25.7102 2.00000
16 -25.2406 2.00000
17 -24.9610 2.00000
18 -24.7878 2.00000
19 -24.5718 2.00000
20 -24.2903 2.00000
21 -23.9518 2.00000
22 -23.4542 2.00000
23 -23.3645 2.00000
24 -23.2165 2.00000
25 -23.1548 2.00000
26 -22.9833 2.00000
27 -22.6118 2.00000
28 -22.5018 2.00000
29 -22.2433 2.00000
30 -22.0429 2.00000
31 -21.7244 2.00000
32 -21.6165 2.00000
33 -21.5781 2.00000
34 -21.5225 2.00000
35 -21.4163 2.00000
36 -21.3636 2.00000
37 -21.3031 2.00000
38 -21.2255 2.00000
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40 -20.8884 2.00000
41 -20.8462 2.00000
42 -20.7728 2.00000
43 -20.6883 2.00000
44 -20.5812 2.00000
45 -19.8741 2.00000
46 -19.7960 2.00000
47 -19.6224 2.00000
48 -19.5026 2.00000
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50 -19.3303 2.00000
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52 -18.9811 2.00000
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57 -18.5191 2.00000
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60 -18.3392 2.00000
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62 -18.2099 2.00000
63 -18.1564 2.00000
64 -18.0838 2.00000
65 -17.9953 2.00000
66 -17.9410 2.00000
67 -17.6998 2.00000
68 -17.6591 2.00000
69 -17.6079 2.00000
70 -17.4729 2.00000
71 -17.3784 2.00000
72 -17.2250 2.00000
73 -17.2027 2.00000
74 -17.0218 2.00000
75 -16.8407 2.00000
76 -16.7163 2.00000
77 -16.5557 2.00000
78 -16.4405 2.00000
79 -16.3194 2.00000
80 -16.2157 2.00000
81 -15.8490 2.00000
82 -15.7799 2.00000
83 -15.6749 2.00000
84 -15.5378 2.00000
85 -15.4469 2.00000
86 -15.3444 2.00000
87 -15.1323 2.00000
88 -15.0263 2.00000
89 -14.7876 2.00000
90 -14.7252 2.00000
91 -14.6057 2.00000
92 -14.5917 2.00000
93 -14.4544 2.00000
94 -14.4043 2.00000
95 -14.2060 2.00000
96 -14.0926 2.00000
97 -13.9760 2.00000
98 -13.9211 2.00000
99 -13.8190 2.00000
100 -13.6844 2.00000
101 -13.6042 2.00000
102 -13.5492 2.00000
103 -13.4410 2.00000
104 -13.3859 2.00000
105 -13.3211 2.00000
106 -13.2143 2.00000
107 -13.0188 2.00000
108 -12.8949 2.00000
109 -12.7906 2.00000
110 -12.6987 2.00000
111 -12.6175 2.00000
112 -12.5076 2.00000
113 -12.2986 2.00000
114 -12.2567 2.00000
115 -12.1941 2.00000
116 -12.1154 2.00000
117 -12.0918 2.00000
118 -11.9884 2.00000
119 -11.9593 2.00000
120 -11.8956 2.00000
121 -11.8160 2.00000
122 -11.5659 2.00000
123 -11.4938 2.00000
124 -11.3482 2.00000
125 -11.2385 2.00000
126 -11.1526 2.00000
127 -11.1394 2.00000
128 -11.0514 2.00000
129 -10.9802 2.00000
130 -10.9290 2.00000
131 -10.8200 2.00000
132 -10.7728 2.00000
133 -10.7254 2.00000
134 -10.6256 2.00000
135 -10.5815 2.00000
136 -10.5623 2.00000
137 -10.4753 2.00000
138 -10.4554 2.00000
139 -10.3508 2.00000
140 -10.2967 2.00000
141 -10.2782 2.00000
142 -10.1927 2.00000
143 -10.1537 2.00000
144 -10.1009 2.00000
145 -10.0232 2.00000
146 -9.9751 2.00000
147 -9.9484 2.00000
148 -9.8718 2.00000
149 -9.7541 2.00000
150 -9.7277 2.00000
151 -9.6000 2.00000
152 -9.5465 2.00000
153 -9.4810 2.00000
154 -9.3788 2.00000
155 -9.3353 2.00000
156 -9.1856 2.00000
157 -9.1148 2.00000
158 -9.0725 2.00000
159 -8.9972 2.00000
160 -8.9595 2.00000
161 -8.9417 2.00000
162 -8.8881 2.00000
163 -8.8308 2.00000
164 -8.8180 2.00000
165 -8.7652 2.00000
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--------------------------------------------------------------------------------------------------------
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
19.705 27.501 -0.003 0.005 -0.001 -0.006 0.010 -0.002
27.501 38.387 -0.004 0.007 -0.001 -0.008 0.014 -0.003
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0.005 0.007 -0.001 4.335 -0.000 -0.002 8.089 -0.001
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0.010 0.014 -0.002 8.089 -0.001 -0.004 15.105 -0.001
-0.002 -0.003 0.001 -0.001 8.095 0.002 -0.001 15.116
total augmentation occupancy for first ion, spin component: 1
9.829 -5.711 0.097 0.493 0.623 -0.066 -0.357 -0.096
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0.097 -0.119 1.761 0.114 -0.306 -0.298 -0.012 0.145
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0.623 -0.459 -0.306 0.326 3.011 0.119 -0.116 -0.760
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-0.357 0.325 -0.012 -0.395 -0.116 0.011 0.224 0.019
-0.096 0.063 0.145 -0.126 -0.760 -0.030 0.019 0.334
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 359.16747 359.16747 359.16747
Ewald 819.90607 1844.46647 -8769.35990 1611.81343 484.57615 -1296.16249
Hartree 19344.40131 19903.19198 -2373.99087 611.37582 260.12167 -1182.09112
E(xc) -2942.42433 -2937.93525 -2941.02105 -3.23565 4.35858 -1.15385
Local -26018.39115-28300.27251 1105.31288 -1765.22332 -806.67768 2710.87625
n-local 39932.62204 22439.82138 23573.54448 92.01329 -620.24173 -3108.13309
augment 147.21665 133.66270 140.03957 -18.38570 -0.23488 5.84578
Kinetic 12098.10463 11826.86734 12007.43309 -60.69103 16.20479 74.27481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 43740.6026961 25268.9695753 23101.1256616 467.6668431 -661.8930975 -2796.5436990
in kB 17243.0580259 9961.3238453 9106.7343771 184.3597485 -260.9260134 -1102.4302891
external PRESSURE = 12103.7054161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.762E+02 -.172E+02 0.192E+03 -.853E+02 -.566E+00 -.170E+03 0.217E+03 -.638E+03 -.520E+03 0.866E+01 0.145E+02 -.247E+02
-.327E+03 -.224E+03 -.879E+02 0.782E+03 0.490E+03 0.138E+03 -.248E+04 -.162E+04 0.341E+03 -.133E+02 0.438E+01 0.109E+01
-.432E+02 -.100E+02 0.537E+02 0.484E+02 0.198E+02 -.249E+02 0.560E+02 -.324E+02 0.103E+03 -.206E+01 -.105E+02 -.277E+02
-.621E+02 0.184E+03 -.656E+02 0.195E+03 -.199E+03 0.132E+03 0.780E+03 -.352E+03 0.617E+02 0.100E+02 -.152E+02 -.438E+01
-.546E+02 -.655E+02 -.746E+02 0.552E+02 0.668E+02 0.622E+02 0.688E+03 0.333E+03 -.414E+03 0.218E+01 0.861E+00 0.135E+02
0.584E+02 0.644E+02 -.878E+02 -.578E+02 -.603E+02 0.586E+02 0.687E+02 0.102E+03 -.541E+02 -.168E+01 -.751E+01 0.301E+02
-.976E+02 -.356E+02 0.316E+02 0.930E+02 0.171E+02 -.378E+02 -.616E+02 -.237E+02 -.250E+03 0.861E+01 0.163E+02 0.250E+01
0.728E+02 -.287E+02 0.225E+03 -.777E+02 0.260E+02 -.173E+03 0.616E+00 -.121E+03 -.115E+03 0.629E+01 0.205E+01 -.456E+02
-.115E+03 -.114E+03 0.802E+02 0.990E+02 0.954E+02 -.338E+01 0.800E+02 0.979E+02 0.183E+02 0.172E+02 0.224E+02 -.751E+02
-.150E+02 -.732E+02 -.208E+03 0.240E+01 0.451E+02 0.130E+03 0.166E+03 0.708E+02 0.195E+03 0.796E+01 0.254E+02 0.792E+02
0.112E+03 -.112E+03 -.249E+03 -.111E+03 0.989E+02 0.196E+03 -.113E+03 -.709E+01 -.103E+03 0.194E+00 0.163E+02 0.535E+02
0.386E+03 0.328E+03 0.314E+02 -.686E+03 -.611E+03 -.778E+02 0.493E+03 -.880E+02 0.337E+03 0.717E+01 0.601E+01 0.538E+02
0.216E+03 0.127E+03 0.143E+03 -.381E+03 -.101E+03 -.185E+03 -.169E+03 0.331E+03 0.598E+03 0.766E+01 -.679E+01 -.103E+02
0.278E+02 0.120E+02 0.184E+03 -.193E+02 0.270E+02 -.113E+03 -.267E+03 -.198E+03 0.298E+03 -.137E+02 -.343E+02 -.708E+02
-.188E+02 -.202E+02 -.119E+03 0.114E+02 0.178E+02 0.567E+02 -.541E+02 0.310E+02 0.125E+03 0.967E+01 0.154E+01 0.595E+02
-.124E+03 -.778E+02 0.179E+03 0.144E+03 0.644E+02 -.157E+03 -.484E+03 -.253E+03 0.295E+03 -.153E+02 0.151E+02 -.210E+02
0.835E+02 0.999E+02 0.106E+03 -.816E+02 -.120E+03 -.255E+02 -.847E+02 0.208E+03 0.676E+02 -.456E+01 0.313E+02 -.819E+02
-.329E+02 -.432E+02 -.212E+02 0.326E+02 0.513E+02 -.700E+01 -.693E+02 -.102E+03 0.663E+02 0.554E+00 -.101E+02 0.262E+02
-.762E+02 -.429E+02 -.655E+02 0.718E+02 0.398E+02 -.244E+02 -.496E+02 -.423E+02 0.411E+02 0.379E+01 -.152E+01 0.846E+02
0.715E+02 0.238E+02 -.804E+02 -.446E+02 -.177E+02 0.619E+02 -.549E+01 0.117E+02 0.928E+02 -.274E+02 -.499E+01 0.186E+02
0.743E+02 -.632E+02 0.150E+03 -.643E+02 0.591E+02 -.104E+03 -.121E+02 0.158E+03 0.111E+03 -.979E+01 0.139E+02 -.592E+02
-.218E+02 0.102E+03 0.573E+02 0.932E+01 -.903E+02 -.283E+02 0.154E+02 0.204E+03 0.171E+03 0.909E+01 -.984E+01 -.300E+02
-.174E+03 -.562E+02 0.226E+03 0.149E+03 0.857E+02 -.148E+03 -.308E+03 0.193E+03 -.202E+02 0.274E+02 -.315E+02 -.724E+02
0.625E+02 0.192E+02 -.510E+02 -.595E+02 -.218E+02 0.315E+02 -.274E+03 -.481E+02 0.321E+03 -.485E+01 -.470E+00 0.198E+02
0.275E+02 0.243E+01 -.265E+03 -.171E+02 -.150E+02 0.147E+03 -.141E+03 -.148E+03 -.880E+02 -.718E+01 0.110E+02 0.106E+03
0.245E+02 -.144E+03 0.375E+02 -.286E+02 0.108E+03 -.258E+02 -.353E+02 0.466E+03 -.861E+02 -.659E+01 0.110E+02 -.147E+02
-.349E+03 0.100E+03 0.506E+03 0.401E+03 -.980E+02 -.517E+03 0.213E+01 0.104E+02 0.883E+02 -.442E+00 -.118E+02 -.486E+02
0.179E+02 0.407E+02 0.143E+02 -.344E+02 -.132E+02 0.476E+02 -.326E+02 -.324E+02 -.220E+02 0.717E+01 -.224E+02 -.547E+02
0.399E+02 -.463E+02 0.582E+02 -.574E+02 0.507E+02 -.119E+02 -.181E+02 0.289E+03 -.100E+02 0.168E+02 -.304E+01 -.425E+02
-.714E+02 0.660E+02 -.167E+02 0.510E+02 -.103E+03 0.301E+02 -.754E+01 -.177E+03 0.153E+03 0.216E+02 0.166E+02 -.767E+00
0.583E+01 0.239E+01 0.150E+03 -.721E+01 -.283E+02 -.149E+03 0.113E+03 -.113E+03 0.306E+03 0.211E+01 0.228E+02 -.646E+01
-.431E+02 -.226E+02 0.521E+02 0.507E+02 0.304E+02 -.471E+02 -.566E+02 -.103E+03 -.571E+02 -.104E+02 -.621E+01 -.471E+01
-.225E+03 0.177E+03 -.470E+03 0.325E+03 -.316E+03 0.719E+03 -.306E+03 0.332E+03 -.305E+03 -.360E+00 0.113E+02 -.267E+01
0.686E+01 -.720E+02 0.204E+03 0.565E+01 0.713E+02 -.148E+03 0.283E+02 0.148E+03 0.135E+03 -.139E+02 0.831E+01 -.627E+02
-.674E+02 -.172E+02 0.194E+03 0.587E+02 -.153E+02 -.116E+03 0.294E+03 -.227E+03 -.230E+03 0.535E+01 0.324E+02 -.834E+02
0.711E+02 -.150E+03 -.447E+03 -.114E+02 0.136E+03 0.401E+03 0.210E+04 0.567E+04 0.279E+04 -.573E+02 0.336E+02 0.599E+02
0.863E+02 0.320E+02 -.349E+03 -.136E+03 0.964E+01 0.174E+03 0.129E+03 0.108E+03 -.579E+02 0.418E+02 -.311E+02 0.149E+03
0.835E+02 0.863E+01 -.918E+02 -.794E+02 -.140E+02 0.895E+02 0.108E+03 0.289E+03 0.660E+02 -.147E+01 0.143E+02 0.856E+01
-.492E+02 0.172E+03 -.371E+02 0.433E+02 -.162E+03 0.564E+01 0.463E+03 0.353E+03 -.510E+03 -.722E+01 -.188E+02 0.313E+02
0.252E+03 0.522E+02 -.281E+02 -.110E+04 -.579E+03 -.746E+02 0.383E+04 0.701E+03 0.980E+03 -.356E+02 -.157E+00 0.561E+01
-.150E+03 -.519E+02 0.350E+02 0.124E+03 0.424E+02 -.312E+02 -.450E+03 -.319E+03 0.393E+03 0.227E+02 0.136E+02 -.112E+01
0.500E+03 0.293E+03 0.404E+03 -.125E+04 -.613E+03 -.606E+03 -.119E+04 0.212E+03 0.997E+02 0.198E+02 0.412E+01 -.850E+02
0.142E+03 0.898E+02 -.144E+03 -.109E+03 -.629E+02 0.131E+03 0.423E+04 0.113E+03 0.248E+03 -.263E+02 -.259E+02 0.282E+02
0.210E+02 -.105E+03 0.160E+03 -.463E+02 0.815E+02 -.602E+02 0.855E+02 -.132E+04 0.183E+03 0.147E+02 0.243E+02 -.943E+02
-.952E+02 0.102E+03 0.111E+03 0.149E+03 -.123E+03 -.132E+03 -.833E+03 0.729E+03 0.469E+03 -.531E+02 0.220E+02 0.226E+02
-.238E+03 0.134E+02 0.490E+02 0.275E+03 -.222E+02 -.644E+02 -.160E+04 -.214E+03 -.129E+02 -.245E+02 0.938E+01 0.102E+02
0.227E+02 -.698E+02 0.987E+02 -.611E+02 0.679E+02 -.831E+02 0.381E+04 -.261E+03 0.984E+03 0.502E+02 0.205E+00 -.205E+02
0.109E+03 0.321E+03 -.283E+03 -.124E+03 -.377E+03 0.258E+03 -.804E+03 0.142E+04 -.955E+03 -.383E+00 0.619E+01 0.582E+02
-.267E+02 0.109E+03 0.712E+02 0.516E+02 -.916E+02 0.605E+02 -.867E+02 -.103E+04 -.511E+03 -.234E+02 -.224E+02 -.129E+03
0.104E+03 0.961E+02 -.299E+03 -.101E+03 -.102E+03 0.233E+03 0.816E+03 0.177E+04 0.867E+03 -.152E+01 0.302E+01 0.652E+02
-.247E+03 0.258E+03 -.104E+03 0.915E+03 0.128E+03 0.106E+02 0.735E+03 -.205E+03 -.162E+03 0.148E+02 0.165E+02 0.102E+03
-.122E+02 0.584E+02 0.248E+03 0.656E+02 -.224E+02 -.142E+03 -.111E+04 0.822E+03 -.426E+03 -.608E+02 -.395E+02 -.110E+03
0.265E+02 -.774E+01 0.165E+03 0.177E+01 0.126E+02 -.968E+02 0.423E+03 0.667E+03 -.884E+03 -.291E+02 -.144E+02 -.510E+02
0.349E+02 0.125E+03 0.172E+03 -.450E+02 -.679E+02 -.276E+02 -.145E+03 0.860E+03 -.430E+02 0.775E+01 -.618E+02 -.145E+03
0.481E+02 0.132E+03 0.617E+02 -.118E+03 -.125E+03 -.259E+02 -.782E+03 0.414E+03 -.108E+04 0.629E+02 -.897E+01 -.377E+02
-.839E+02 0.223E+01 0.189E+03 0.114E+03 0.596E+01 -.101E+03 -.979E+02 -.356E+03 0.462E+03 -.115E+02 -.897E+01 -.518E+02
0.909E+02 0.310E+03 -.139E+03 -.731E+02 -.327E+03 0.105E+03 0.175E+03 0.130E+04 0.119E+04 -.258E+02 -.182E+02 0.347E+02
-.916E+02 -.333E+02 -.812E+02 0.791E+02 -.264E+02 0.483E+02 0.122E+02 0.576E+01 0.223E+02 0.122E+02 0.595E+02 0.326E+02
0.122E+02 -.472E+02 -.240E+03 -.264E+02 0.397E+01 0.105E+03 -.793E+02 0.115E+02 0.698E+02 0.162E+02 0.456E+02 0.134E+03
0.754E+02 -.435E+02 0.203E+03 -.522E+02 0.211E+02 -.746E+02 0.102E+04 0.445E+03 0.567E+03 -.236E+02 0.271E+02 -.123E+03
0.808E+02 -.183E+03 0.115E+03 -.334E+03 0.495E+03 -.741E+03 -.296E+04 0.179E+04 -.345E+04 -.182E+02 0.337E+02 -.290E+02
-.137E+03 -.104E+03 0.143E+02 0.835E+02 0.165E+03 0.173E+02 0.101E+04 -.994E+03 -.634E+03 0.570E+02 -.641E+02 -.350E+02
-.959E+02 -.173E+03 -.125E+03 0.776E+02 0.201E+03 0.480E+02 0.380E+03 -.139E+03 0.103E+04 0.351E+02 -.945E+01 0.637E+02
0.101E+03 -.280E+03 -.168E+03 -.100E+03 0.291E+03 0.713E+02 -.453E+03 0.108E+04 0.173E+02 0.553E+01 0.304E+01 0.912E+02
-.137E+03 0.114E+02 0.212E+03 0.156E+03 0.770E+01 -.214E+03 0.891E+03 0.756E+03 0.109E+04 -.351E+01 -.324E+02 -.125E+02
0.879E+02 -.548E+01 0.230E+02 -.757E+02 0.105E+02 -.287E+02 -.269E+04 0.248E+04 0.688E+03 -.172E+02 -.266E+00 0.564E+01
0.177E+03 0.875E+02 -.843E+02 -.192E+03 -.754E+02 0.769E+02 -.276E+04 -.170E+04 0.234E+04 0.662E+01 -.290E+02 0.648E+01
-.133E+02 0.696E+02 -.335E+03 0.389E+02 -.652E+02 0.247E+03 0.171E+03 -.359E+03 0.274E+03 -.243E+02 -.443E+01 0.906E+02
0.505E+02 -.178E+02 0.263E+03 -.444E+02 -.630E+01 -.237E+03 0.197E+03 -.574E+04 0.717E+04 -.156E+02 0.208E+02 -.259E+02
0.605E+02 0.105E+02 0.203E+03 -.516E+02 0.528E+02 -.561E+02 -.648E+02 0.627E+03 0.215E+04 -.109E+02 -.693E+02 -.142E+03
-.600E+02 0.287E+01 0.771E+01 0.541E+02 0.354E+02 -.632E+02 0.312E+02 0.166E+02 -.328E+02 0.606E+01 -.386E+02 0.554E+02
-.417E+02 0.153E+03 0.147E+03 -.136E+02 -.122E+03 -.134E+02 -.809E+03 -.136E+03 0.783E+03 0.142E+02 -.683E+02 -.112E+03
0.616E+02 0.115E+03 0.853E+02 -.140E+03 -.150E+02 -.214E+02 -.826E+03 0.509E+03 0.138E+04 0.757E+02 -.100E+03 -.616E+02
0.855E+02 -.849E+02 0.205E+03 -.764E+02 0.929E+02 -.108E+03 0.123E+03 -.285E+03 -.331E+03 0.705E+01 -.165E+02 -.969E+02
-.195E+03 0.500E+01 -.181E+03 0.180E+03 -.694E+01 0.140E+03 0.146E+04 0.191E+04 0.474E+02 0.153E+02 0.761E+01 0.411E+02
-.201E+03 -.120E+03 0.286E+03 0.229E+03 0.184E+03 -.276E+03 0.161E+04 0.777E+03 0.117E+04 -.932E+00 -.333E+00 -.256E+02
-.181E+03 -.134E+03 -.452E+03 0.183E+03 0.126E+03 0.386E+03 -.573E+03 0.162E+04 0.278E+03 0.732E+01 0.206E+02 0.787E+02
-.785E+02 0.999E+02 -.289E+03 0.818E+02 -.721E+02 0.197E+03 -.164E+03 -.332E+03 0.391E+03 -.440E+01 -.310E+02 0.939E+02
0.420E+02 -.114E+03 -.666E+01 -.784E+01 0.156E+03 -.162E+02 -.227E+04 -.238E+03 0.766E+03 -.373E+02 -.678E+01 0.298E+01
0.742E+02 0.389E+02 -.272E+03 -.589E+02 -.772E+02 0.182E+03 -.134E+04 -.205E+03 -.489E+03 0.241E+01 0.845E+01 0.717E+02
0.432E+01 0.127E+03 0.208E+03 -.720E+01 -.954E+02 -.156E+03 0.354E+03 0.986E+03 0.700E+03 0.575E+01 -.306E+02 -.496E+02
-.431E+03 -.144E+03 0.674E+01 0.122E+04 0.490E+03 0.382E+03 0.118E+04 0.115E+03 -.682E+03 -.605E+02 -.292E+02 -.101E+03
0.136E+03 -.775E+01 0.280E+03 -.118E+03 -.783E+01 -.234E+03 0.298E+03 -.328E+02 0.342E+02 -.205E+02 0.196E+02 -.460E+02
-.214E+02 0.196E+03 -.577E+01 0.653E+02 -.194E+03 0.236E+02 0.549E+04 0.631E+04 -.451E+04 -.413E+02 -.240E+01 -.101E+02
0.471E+02 -.342E+02 0.220E+03 -.544E+02 0.584E+02 -.172E+03 -.477E+03 0.829E+03 0.180E+03 0.624E+01 -.252E+02 -.423E+02
-.689E+02 -.122E+02 0.156E+03 0.119E+03 0.622E+02 -.105E+03 -.110E+04 0.590E+03 -.354E+03 -.529E+02 -.496E+02 -.548E+02
0.681E+02 0.121E+03 0.214E+03 -.749E+02 -.112E+03 -.131E+03 0.206E+03 0.181E+03 -.670E+03 0.469E+01 -.929E+01 -.864E+02
-.736E+02 -.811E+02 0.158E+03 0.587E+02 0.734E+02 -.807E+02 -.581E+03 0.145E+03 0.201E+02 0.144E+02 0.768E+01 -.764E+02
0.669E+02 0.535E+02 -.134E+03 -.772E+02 -.304E+02 0.146E+03 -.795E+02 0.171E+02 0.861E+02 0.324E+01 -.209E+02 0.569E+00
-.656E+02 0.322E+02 0.143E+03 0.892E+02 -.520E+02 -.557E+02 0.422E+03 -.972E+02 0.209E+03 -.233E+02 0.187E+02 -.877E+02
-.159E+03 -.443E+01 -.707E+02 0.162E+03 0.340E+02 0.277E+02 -.159E+04 -.107E+04 0.150E+04 0.402E+01 -.266E+02 0.457E+02
0.491E+02 0.225E+03 0.212E+03 -.389E+02 -.225E+03 -.124E+03 -.121E+04 0.429E+03 -.310E+04 -.145E+02 -.189E+01 -.923E+02
-.412E+03 -.149E+03 -.280E+03 0.468E+03 0.197E+03 0.408E+03 0.938E+04 -.938E+03 0.222E+04 0.226E+02 -.946E+01 -.226E+01
-.124E+02 -.530E+02 -.386E+03 -.152E+01 0.502E+02 0.277E+03 -.830E+02 -.138E+03 0.786E+02 0.116E+02 0.679E+01 0.128E+03
-.163E+02 -.429E+02 0.599E+02 -.242E+03 0.152E+03 0.390E+03 -.259E+03 -.442E+03 0.244E+03 -.919E+01 -.184E+02 -.799E+02
0.216E+03 -.108E+03 -.292E+03 -.243E+03 0.578E+02 0.223E+03 0.528E+04 0.641E+02 0.163E+04 -.347E+01 0.236E+02 0.665E+02
-.583E+02 -.555E+01 -.130E+03 0.203E+02 0.168E+02 0.342E+02 -.974E+02 -.754E+00 -.172E+03 0.382E+02 -.111E+02 0.957E+02
0.856E+02 -.832E+02 0.151E+03 -.597E+02 0.822E+02 -.505E+02 0.335E+04 0.284E+04 -.337E+04 -.340E+02 -.423E+01 -.102E+03
0.280E+02 -.120E+03 0.151E+02 -.599E+02 0.108E+03 -.180E+02 -.859E+04 0.406E+04 0.588E+04 0.116E+02 0.191E+02 0.101E+02
-.582E+01 0.167E+03 0.518E+03 -.814E+02 -.201E+03 -.633E+03 -.768E+04 -.254E+04 -.356E+04 0.133E+02 -.189E+02 -.187E+02
0.754E+02 0.107E+03 0.169E+03 -.731E+02 -.966E+02 -.183E+03 0.445E+03 -.439E+03 -.940E+02 0.326E+00 -.166E+02 0.451E+01
0.261E+03 0.441E+02 -.269E+03 -.259E+03 -.593E+02 0.205E+03 -.818E+03 0.162E+03 0.505E+03 -.192E+02 0.681E+01 0.755E+02
0.860E+02 0.821E+02 0.576E+02 -.101E+03 -.389E+02 -.318E+02 -.249E+04 -.785E+03 0.150E+02 0.123E+02 -.470E+02 -.201E+02
-.639E+01 0.141E+03 -.410E+03 0.104E+02 -.941E+02 0.294E+03 0.726E+03 0.634E+03 -.876E+03 -.703E+01 -.465E+02 0.114E+03
-.127E+03 -.433E+02 0.169E+03 0.118E+03 0.347E+02 -.945E+02 0.490E+04 0.402E+04 -.217E+04 0.182E+02 0.164E+02 -.776E+02
0.116E+03 0.163E+03 -.419E+03 -.120E+03 -.102E+03 0.303E+03 -.230E+03 -.109E+04 0.401E+03 -.907E+01 -.834E+02 0.130E+03
0.110E+03 -.711E+02 0.115E+03 -.963E+02 0.773E+02 -.965E+02 0.256E+03 -.158E+04 -.718E+03 -.139E+02 -.287E+01 -.203E+02
-.139E+02 -.202E+03 0.136E+03 0.109E+02 0.198E+03 -.219E+03 0.327E+04 -.363E+04 -.338E+04 0.117E+02 0.336E+02 0.414E+02
-.102E+03 -.471E+03 -.172E+03 0.598E+02 0.611E+03 0.722E+02 -.854E+03 0.382E+03 0.372E+01 0.309E+02 -.923E+00 0.110E+03
-.232E+02 0.586E+02 -.272E+03 0.382E+02 -.569E+02 0.126E+03 0.480E+03 0.177E+03 0.496E+01 -.129E+02 -.222E+01 0.144E+03
0.114E+02 -.121E+03 0.252E+03 -.166E+02 0.135E+03 -.160E+03 0.385E+03 0.150E+03 -.266E+03 0.220E+02 0.380E+02 -.119E+03
-.729E+02 0.169E+02 0.196E+03 0.196E+02 -.332E+02 -.138E+03 0.581E+02 -.685E+02 -.445E+02 0.527E+02 0.163E+02 -.585E+02
0.613E+02 -.118E+03 0.380E+02 -.816E+02 0.115E+03 -.365E+02 -.177E+04 0.207E+04 0.546E+03 0.540E+01 0.275E+02 0.154E+02
-.124E+02 -.130E+02 -.663E+02 0.130E+02 0.193E+02 0.188E+02 0.191E+04 0.188E+04 0.192E+04 0.615E+01 -.292E+01 0.539E+02
0.150E+02 -.402E+02 -.239E+03 -.206E+02 0.524E+02 0.139E+03 0.456E+03 -.289E+03 0.494E+02 0.703E+01 -.118E+02 0.978E+02
0.179E+02 -.326E+02 -.194E+03 -.162E+02 0.127E+02 0.145E+03 0.327E+01 -.107E+03 -.114E+03 -.357E+01 0.195E+02 0.522E+02
-.840E+01 -.241E+02 -.351E+02 0.293E+01 0.215E+02 0.634E+01 0.152E+01 -.120E+01 -.145E+00 0.498E+01 0.166E+01 0.282E+02
-.153E+02 -.194E+02 0.693E+00 -.103E+01 0.104E+03 -.128E+02 0.125E+01 -.563E+01 0.507E+01 0.591E+01 0.996E+01 -.381E+01
-.182E+02 0.495E+01 0.112E+01 0.178E+02 -.546E+01 -.342E+01 0.950E+00 0.313E+00 0.799E+00 0.458E+00 0.441E+00 0.203E+01
-.318E+02 -.933E+02 -.128E+03 0.393E+02 0.986E+02 0.125E+03 0.194E+03 0.276E+03 0.163E+03 0.229E+01 0.518E+01 0.139E+02
-.144E+02 0.453E+02 0.177E+01 0.169E+02 -.427E+02 -.994E+01 -.251E+01 -.329E+00 0.499E+01 -.172E+01 -.384E+01 0.686E+01
-.216E+02 -.516E+01 0.842E-01 0.214E+02 -.358E+00 -.565E+00 0.307E+01 -.278E+00 -.416E-01 0.989E-01 0.577E+01 -.448E-01
-.250E+02 0.188E+02 0.803E+01 0.267E+02 -.145E+02 0.735E+01 -.254E+01 -.172E+01 -.248E+01 0.431E+01 -.488E+01 -.122E+02
0.275E+02 -.319E+02 0.400E+02 -.263E+02 0.277E+02 -.321E+02 -.236E+01 -.605E-01 0.680E+00 -.137E+01 0.427E+01 -.744E+01
-.224E+01 0.425E+01 -.467E+02 0.265E+00 0.342E+01 0.326E+02 0.137E+01 -.174E+01 0.121E+01 0.165E+01 -.710E+01 0.144E+02
0.329E+02 -.151E+02 -.750E+01 -.289E+02 0.865E+01 0.930E+01 -.491E+01 0.350E+00 0.648E+01 -.402E+01 0.583E+01 -.832E+00
0.203E+02 -.319E+02 0.225E+02 -.147E+02 0.290E+02 -.141E+02 -.633E+01 0.787E+01 0.536E+01 -.678E+01 0.497E+01 -.726E+01
-.113E+01 0.902E+01 0.326E+02 -.489E+01 -.129E+02 -.225E+02 0.392E+00 0.637E+00 0.499E+00 0.617E+01 0.426E+01 -.996E+01
-.634E+01 -.794E+01 -.116E+02 0.411E+01 0.774E+01 0.570E+01 0.161E+01 0.319E+01 0.534E+01 0.196E+01 -.912E+00 0.547E+01
0.150E+02 0.246E+01 -.271E+02 -.126E+02 0.381E+01 0.146E+02 -.304E+01 -.471E+01 0.259E+01 -.225E+01 -.630E+01 0.123E+02
0.210E+02 0.319E+02 -.245E+01 -.164E+02 -.256E+02 0.212E+01 0.387E+00 0.424E+01 -.613E+01 -.425E+01 -.546E+01 -.826E+00
0.651E+01 0.233E+02 -.107E+03 -.175E+02 -.275E+02 0.898E+02 -.449E+01 -.467E+01 0.112E+01 0.114E+02 0.221E+01 0.218E+02
0.192E+01 -.185E+02 -.156E+02 0.781E+00 0.222E+02 0.827E+01 -.241E+01 -.238E+01 -.309E+00 -.228E+01 -.302E+01 0.758E+01
0.533E+01 -.253E+01 -.163E+03 0.117E+01 -.442E+01 0.574E+02 -.144E+03 0.189E+03 0.259E+02 -.627E+01 0.101E+02 0.110E+03
-.110E+03 0.229E+03 -.620E+02 0.110E+03 -.261E+03 0.352E+02 0.450E+03 -.269E+03 0.682E+03 0.582E+01 0.127E+02 0.282E+02
-----------------------------------------------------------------------------------------------
-.539E+03 0.802E+03 0.225E+02 0.267E-11 -.136E-11 0.122E-11 0.111E+05 0.253E+05 0.141E+05 0.226E+02 -.423E+03 -.900E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.86532 8.10036 6.93544 138.162399 -831.155543 -627.248255
5.34319 9.86151 10.70678 -2114.207399 -1540.714524 287.711776
1.26754 4.86896 5.73867 -19.252337 -223.045880 0.258181
7.78398 7.53949 8.32815 844.857020 -572.497953 20.114353
9.40417 8.25742 13.36865 612.728325 145.427783 -517.028046
3.54537 3.08130 24.38505 -10.739862 -91.078952 -156.873879
10.43419 10.78349 11.71596 -135.986503 -215.821520 -357.392659
8.73372 4.94727 3.90636 -76.335370 -311.304428 -213.141513
1.56671 8.57017 0.31940 2.821482 -88.517295 -83.648041
10.85726 1.09181 18.98861 83.408309 -121.907811 92.520732
5.20714 3.85115 16.65273 -190.396569 -193.690325 -205.736542
4.58073 8.81247 22.85289 121.464191 -555.923896 240.905797
6.94905 7.70107 8.00002 -404.077441 159.814623 442.123184
3.25424 2.98561 29.46988 -350.440775 -382.948894 194.003026
2.41680 0.29209 18.04203 -130.179323 -159.769622 18.570928
8.67302 10.39460 7.28602 -557.450946 -441.144352 192.228391
0.14212 8.94269 30.01348 -165.734953 29.386470 -38.043812
4.19166 4.30184 23.92247 -147.375596 -294.100475 -39.554550
5.92672 10.39970 20.96478 -128.543553 -236.890531 -67.957144
1.84408 6.21709 24.03518 -84.365976 -177.185733 -10.784755
6.74598 7.21677 0.79552 -90.238395 -22.419461 -6.176591
1.31946 2.52716 5.58498 -66.337496 16.066298 66.587143
5.89592 2.70689 30.35880 -384.142238 1.331103 -118.898690
7.04102 8.27103 13.11354 -353.693330 -241.139703 217.809624
9.41350 0.57099 20.42346 -216.295987 -339.074590 -203.211005
5.74144 0.29608 11.08974 -124.306830 250.908806 -192.963198
2.19354 3.96123 2.56496 -24.472956 -189.175059 -75.167266
4.40696 2.34980 0.29636 -120.344961 -217.292056 -118.539465
5.46506 5.05841 28.44506 -97.055380 99.950993 -110.005700
1.39908 10.41134 14.79202 -84.748341 -386.546302 61.846399
2.53513 9.15263 7.34129 35.591455 -306.255430 195.583390
0.68219 6.90506 7.04962 -137.790890 -291.612424 -160.572110
7.04160 9.58715 9.48256 -285.555495 15.156836 -162.272155
9.45149 10.10462 2.63137 -51.512884 -33.810776 25.246505
1.36855 7.64075 30.97970 212.716483 -417.374276 -339.625481
8.72455 0.06107 16.97081 2019.584612 5502.541159 2700.664944
1.16281 6.36333 17.96523 42.843188 -71.124273 -187.410379
3.62646 6.80451 11.05304 32.068521 107.968720 -31.457023
0.20985 3.80189 14.50108 371.550375 153.644441 -613.514328
4.85950 9.57362 10.65177 2871.408859 -14.977303 779.618085
8.25648 0.70658 12.05592 -531.102359 -504.820366 292.206346
9.71969 4.47083 0.67527 -1995.337023 -293.452184 -290.855472
5.63155 0.51498 13.09931 4153.821856 -75.632485 159.441274
4.95881 7.82333 1.63732 -3.451332 -1511.945037 85.059381
10.13873 1.12875 26.49692 -910.882691 540.194890 366.696896
9.38339 4.00458 7.42012 -1665.159399 -403.802558 -121.808832
6.93919 5.89174 25.76147 3738.816773 -453.031545 875.274323
4.26645 7.77205 23.51446 -897.442441 1182.625780 -1026.264078
9.98387 1.85132 28.98796 -163.518891 -1224.922721 -611.918447
5.35757 1.20136 16.68358 738.754369 1580.017806 762.868019
5.06187 9.19091 22.86132 1339.353998 7.536138 -257.968088
0.80935 4.55161 30.98205 -1199.169679 628.225560 -533.346972
9.25828 8.97115 4.16113 343.574174 467.044386 -970.337700
3.08410 0.69375 30.84047 -225.877648 665.842003 -147.677038
8.52454 1.73391 27.33379 -866.741574 221.709430 -1184.515860
9.55914 4.88095 5.14246 -157.861554 -546.300069 393.605029
8.04056 9.26937 15.55042 89.121286 1072.571733 1084.891685
8.05940 8.97532 25.11765 -66.419353 -184.336062 -81.773447
9.80169 4.31705 20.84059 -155.655735 -176.020518 -34.160292
8.25962 9.54748 30.85629 938.669709 259.877753 469.018801
6.82223 9.86302 8.95515 -3312.322981 1946.988991 -4211.910879
8.37595 5.41257 27.16103 931.637454 -1186.913069 -741.378205
3.94312 9.34470 17.18766 318.826635 -310.622571 913.743361
3.50877 11.17264 23.52706 -524.890314 900.228604 -91.853004
8.78328 6.55564 7.35382 828.256502 553.055642 971.940160
2.47931 1.38100 12.45932 -2773.862140 2294.270837 584.098732
8.96963 6.36756 12.43675 -2846.662619 -1911.519846 2239.052978
2.78517 6.13136 20.03395 93.947804 -548.437787 172.353424
8.40356 2.74679 7.11003 109.299410 -5928.546165 7065.034620
9.77854 4.24545 29.82713 -145.212945 430.769627 2049.744689
9.39735 3.86406 24.67052 -47.022359 -173.716651 -136.661374
5.06065 2.07492 31.08346 -928.784547 -363.302156 700.871047
7.54484 3.52241 27.36934 -907.311606 318.177492 1279.215642
8.37096 6.38597 0.98411 60.732606 -483.726865 -435.732731
10.65864 10.89568 16.30354 1380.718715 1724.659772 -56.804896
7.92714 8.78065 7.92481 1558.706929 650.533064 1055.493287
9.76714 4.36758 15.71462 -641.760391 1446.057445 186.577079
5.62457 7.47331 16.99355 -243.394768 -524.942820 289.124797
8.33525 10.54751 15.61208 -2346.561516 -392.369482 642.813246
6.21975 2.79243 15.99457 -1403.438860 -424.990452 -610.303852
4.70411 2.16787 3.91916 278.939640 796.682786 598.476640
10.23658 4.69620 0.87983 1822.548205 241.844678 -497.712251
6.20475 0.50109 6.53553 217.252558 -218.728632 -69.193815
8.32282 1.48582 7.71645 5410.537014 6117.227976 -4610.789436
5.85684 4.81228 5.55270 -555.991021 637.951806 81.227948
0.34023 4.19070 27.48610 -1178.048575 400.188168 -460.736442
7.55275 3.37858 2.43464 125.260927 -9.774856 -777.586696
1.57040 8.20607 3.64227 -659.935569 -44.715423 -82.737019
8.36042 4.86380 8.50867 -164.929387 -170.572180 -5.874015
5.00534 9.81129 29.17251 344.056054 -288.246487 104.893111
1.48824 4.75263 14.50226 -1664.446016 -1260.633310 1394.843851
0.64520 2.52261 2.13445 -1292.242059 237.319762 -3204.627586
10.64860 6.71329 11.92875 9382.607138 -1088.496081 2242.369850
1.85392 0.74954 19.71961 -163.672184 -324.226365 -5.250048
1.76105 4.11359 3.17177 -604.678190 -541.494986 510.173180
7.39467 3.99426 15.46662 5166.332235 -152.712614 1520.845666
7.41050 0.60240 24.35851 -175.581655 -190.614717 -275.303011
10.98534 7.87816 0.50263 3267.271287 2648.953388 -3470.932168
6.05570 2.62697 13.03826 -8685.943362 3880.361536 5780.546006
10.24842 6.43217 11.15131 -7830.390777 -2781.359117 -3799.767491
3.87565 6.53264 9.33473 369.512432 -635.497989 -207.658354
2.49676 10.14827 24.30571 -913.224496 -36.757722 412.738905
4.23106 3.49344 6.48327 -2571.291631 -978.816972 -83.016440
9.00466 8.97705 18.51105 644.484076 444.914879 -980.853319
2.90655 5.64051 31.98128 4830.502445 3841.256774 -2276.272698
3.26022 8.30565 17.85599 -321.620841 -1297.872903 311.731029
5.16145 2.83120 10.45879 177.134083 -1768.936412 -823.728881
8.48318 4.23936 14.57949 3203.420555 -3792.571773 -3525.837900
4.88019 10.19102 22.91815 -944.243879 331.594214 -89.481908
2.72756 5.90759 16.60433 403.527658 -13.393867 -100.900128
0.46470 10.08942 29.40361 323.823668 11.739678 -396.520512
2.75497 9.98245 28.58177 -20.881302 -258.456981 -149.335961
1.89460 10.34611 8.36234 -1863.334356 1900.850987 459.233805
4.01551 6.19373 14.07241 1833.595100 1689.550095 1823.509393
10.62075 6.59141 21.80695 379.314754 -478.991396 -56.699868
4.04586 2.86613 18.40661 -76.959768 -296.955050 -214.253678
6.61929 1.13886 21.97322 -77.345146 -192.147468 -104.517711
1.32000 11.12583 14.67371 -87.582037 -101.378250 -114.616018
0.24808 1.77520 8.02846 -77.388614 -189.730331 -103.266071
7.95415 4.52982 15.86042 125.843480 97.031434 69.988133
4.86226 6.72390 22.26626 -80.092418 -191.549660 -100.103090
9.91458 1.24405 14.93350 -75.387879 -189.999523 -104.356811
5.59011 2.24214 0.94466 -74.866391 -192.224601 -103.072635
5.47164 0.56290 9.27703 -80.901414 -189.998396 -102.557872
10.23112 7.08100 16.39994 -77.330761 -191.156979 -102.267230
5.24693 6.23997 26.20698 -83.262426 -190.248831 -96.346389
8.79097 10.77226 3.76129 -85.932467 -179.995124 -97.287865
3.33885 0.02957 4.28414 -77.828158 -188.950535 -103.201898
1.41005 8.18509 14.50175 -77.030600 -187.887862 -98.838879
5.99337 9.16455 15.99879 -81.283449 -194.716959 -101.460559
2.90776 5.59032 11.92636 -77.636529 -184.921411 -111.072747
1.26563 6.01844 19.01349 -82.433407 -196.639764 -97.877807
1.03983 6.66090 14.41481 -80.356727 -191.663067 -103.896776
9.07065 2.33129 22.28143 -221.895445 2.091926 -72.830689
9.06607 3.08064 14.90064 377.988695 -477.258881 579.639628
-----------------------------------------------------------------------------------
total drift: 10580.570446 25646.198662 14011.563611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38400.3523473694 eV
energy without entropy= -38400.3698040466 energy(sigma->0) = -38400.35816626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 4.9 %
volume of typ 2: 3.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.949 1.245 0.052 2.245
2 1.395 2.244 1.798 5.437
3 0.864 0.996 0.055 1.915
4 0.865 1.892 1.307 4.064
5 0.931 0.875 0.059 1.864
6 0.988 1.093 0.127 2.208
7 0.974 0.594 0.014 1.581
8 0.914 0.833 0.204 1.952
9 0.880 0.950 0.098 1.927
10 0.948 1.202 0.079 2.229
11 0.872 0.934 0.162 1.968
12 1.340 2.359 2.132 5.831
13 0.869 1.926 0.898 3.693
14 1.000 0.651 0.021 1.672
15 0.939 0.810 0.082 1.832
16 1.006 1.214 0.073 2.293
17 0.864 1.308 0.437 2.609
18 0.954 1.060 0.131 2.145
19 0.904 1.033 0.026 1.962
20 0.984 0.842 0.006 1.832
21 0.896 0.961 0.112 1.969
22 0.975 1.108 0.033 2.116
23 0.970 1.368 0.486 2.823
24 0.931 0.867 0.031 1.829
25 0.863 1.076 0.065 2.005
26 0.918 1.059 0.185 2.162
27 1.221 2.058 1.259 4.538
28 0.893 1.198 0.133 2.224
29 1.087 1.089 0.019 2.194
30 1.026 1.602 0.160 2.788
31 0.896 0.986 0.149 2.031
32 0.974 1.156 0.034 2.164
33 1.364 2.112 1.624 5.099
34 0.920 1.409 0.104 2.433
35 0.905 1.302 0.087 2.294
36 1.522 2.843 0.008 4.372
37 1.287 1.847 0.004 3.139
38 1.354 2.724 0.004 4.083
39 1.374 2.803 0.007 4.185
40 0.956 4.997 0.055 6.008
41 1.308 1.884 0.001 3.192
42 1.429 3.434 0.218 5.080
43 1.435 3.771 0.003 5.210
44 1.273 1.285 0.002 2.560
45 1.352 1.232 0.001 2.585
46 1.386 2.645 0.008 4.038
47 1.450 3.929 0.002 5.381
48 1.434 3.286 0.020 4.740
49 1.236 0.156 0.001 1.393
50 1.354 2.910 0.001 4.266
51 1.151 4.831 0.170 6.152
52 1.336 3.607 0.001 4.944
53 1.296 2.933 0.004 4.233
54 1.350 3.056 0.001 4.407
55 1.366 1.893 0.001 3.259
56 1.279 2.724 0.009 4.012
57 1.350 2.617 0.024 3.990
58 1.237 0.002 0.000 1.238
59 1.317 2.920 0.000 4.237
60 1.059 0.224 0.001 1.284
61 1.245 4.707 0.065 6.017
62 1.379 3.195 0.001 4.575
63 1.353 3.141 0.019 4.512
64 1.350 2.881 0.008 4.239
65 1.337 2.760 0.007 4.104
66 1.366 0.415 0.000 1.781
67 1.352 3.073 0.006 4.432
68 1.270 0.055 0.000 1.325
69 1.591 2.603 0.023 4.217
70 1.366 2.483 0.001 3.850
71 1.227 0.009 0.000 1.236
72 1.307 3.230 0.022 4.559
73 1.371 1.261 0.001 2.634
74 1.284 2.587 0.004 3.875
75 1.469 4.359 0.003 5.831
76 1.417 3.202 0.046 4.665
77 1.490 2.305 0.009 3.804
78 1.311 1.387 0.001 2.698
79 1.361 2.554 0.035 3.950
80 1.381 2.698 0.013 4.091
81 1.326 1.570 0.000 2.897
82 1.429 3.452 0.214 5.095
83 1.307 0.886 0.000 2.194
84 1.696 2.528 0.017 4.242
85 1.366 3.438 0.001 4.805
86 1.428 1.603 0.000 3.031
87 1.386 3.902 0.001 5.290
88 1.423 4.425 0.000 5.849
89 1.385 1.642 0.004 3.030
90 1.281 0.091 0.000 1.372
91 1.378 2.953 0.007 4.338
92 1.288 2.885 0.001 4.174
93 1.346 3.085 0.144 4.575
94 1.316 2.906 0.005 4.227
95 1.446 4.144 0.048 5.638
96 1.460 2.980 0.034 4.474
97 1.282 0.015 0.000 1.298
98 1.396 3.186 0.003 4.586
99 1.590 4.075 0.001 5.666
100 1.357 3.094 0.142 4.592
101 1.346 3.050 0.003 4.400
102 1.357 2.366 0.005 3.728
103 1.359 2.115 0.001 3.474
104 1.384 4.419 0.001 5.804
105 1.460 3.849 0.001 5.309
106 1.369 3.218 0.018 4.606
107 1.368 2.660 0.000 4.029
108 1.444 2.644 0.043 4.130
109 1.299 3.142 0.120 4.561
110 1.306 2.308 0.001 3.615
111 1.322 3.085 0.014 4.422
112 1.269 0.133 0.000 1.403
113 1.364 2.780 0.006 4.150
114 1.489 4.188 0.000 5.678
115 1.268 0.452 0.000 1.720
116 0.621 0.812 0.002 1.435
117 0.118 0.000 0.000 0.118
118 0.366 0.004 0.000 0.370
119 0.183 0.000 0.000 0.183
120 0.205 0.012 0.001 0.218
121 0.148 0.000 0.000 0.149
122 0.134 0.000 0.000 0.135
123 0.175 0.001 0.000 0.177
124 0.119 0.000 0.000 0.120
125 0.178 0.000 0.000 0.178
126 0.125 0.000 0.000 0.125
127 0.155 0.001 0.000 0.157
128 0.100 0.000 0.000 0.100
129 0.150 0.001 0.000 0.151
130 0.134 0.000 0.000 0.134
131 0.127 0.000 0.000 0.128
132 0.118 0.003 0.000 0.121
133 0.144 0.000 0.000 0.144
134 0.892 0.851 0.001 1.743
135 0.872 1.320 0.043 2.235
--------------------------------------------------
tot 147.75 253.14 13.94 414.83
total amount of memory used by VASP MPI-rank0 650577. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13870. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3412.110
User time (sec): 3220.554
System time (sec): 191.556
Elapsed time (sec): 3416.105
Maximum memory used (kb): 1325332.
Average memory used (kb): N/A
Minor page faults: 299995
Major page faults: 6
Voluntary context switches: 41263