vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.07.13 00:27:58
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE I 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE I 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 7.96, 16.09] = [ 17.76, 72.49] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.963 194.483 0.34E-03 0.38E-03 0.63E-07
0 7 7.963 190.334 0.33E-03 0.37E-03 0.61E-07
1 7 7.963 116.687 0.43E-03 0.25E-03 0.18E-06
1 7 7.963 88.696 0.42E-03 0.25E-03 0.18E-06
2 6 7.963 4.877 0.27E-03 0.20E-03 0.44E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE I 08Apr2002 :
energy of atom 2 EATOM= -315.8678
kinetic energy error for atom= 0.0044 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (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 0.062 0.131 0.599- 13 2.34 100 2.36 4 2.38 5 2.40
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.188 0.127 0.665- 16 2.34 8 2.34 33 2.36 1 2.38
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.188 0.000 0.468- 37 2.32 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.124 0.000 0.705- 28 2.34 4 2.34 104 2.34
9 0.061 0.377 0.606- 21 2.38 12 2.39 13 2.40 108 2.42
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.371 0.666- 24 2.33 16 2.33 41 2.39 9 2.39
13 0.062 0.255 0.534- 1 2.34 110 2.36 14 2.37 9 2.40
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.37
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.239 0.248 0.722- 48 2.28 12 2.33 4 2.34
17 0.062 0.624 0.603- 21 2.37 29 2.37 116 2.37 20 2.39
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.193 0.628 0.665- 32 2.33 24 2.33 17 2.39 49 2.41
21 0.063 0.500 0.536- 17 2.37 9 2.38 22 2.39 118 2.40
22 0.188 0.500 0.468- 53 2.34 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 0.500 0.700- 12 2.33 20 2.33 56 2.34
25 0.062 0.868 0.598- 29 2.33 124 2.35 28 2.38 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.873 0.665- 8 2.34 32 2.35 57 2.37 25 2.38
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.468- 61 2.35 26 2.35 18 2.35 29 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.247 0.751 0.716- 20 2.33 28 2.35 64 2.42
33 0.312 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.124 0.664- 48 2.32 40 2.34 33 2.37 65 2.37
37 0.313 0.999 0.530- 6 2.32 38 2.32 33 2.32 57 2.34
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.503 0.997 0.703- 72 2.33 60 2.33 36 2.34
41 0.314 0.374 0.594- 45 2.35 53 2.35 44 2.37 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.383 0.667- 48 2.33 41 2.37 56 2.38 73 2.39
45 0.313 0.246 0.533- 41 2.35 14 2.35 46 2.35 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.35 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.386 0.252 0.710- 16 2.28 36 2.32 44 2.33
49 0.316 0.628 0.594- 61 2.33 52 2.35 53 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.621 0.667- 49 2.35 64 2.36 56 2.38 81 2.38
53 0.313 0.501 0.531- 54 2.33 22 2.34 49 2.35 41 2.35
54 0.438 0.500 0.468- 53 2.33 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.402 0.502 0.736- 24 2.34 44 2.38 52 2.38
57 0.313 0.879 0.599- 37 2.34 60 2.36 28 2.37 61 2.37
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.438 0.871 0.665- 40 2.33 64 2.34 57 2.36 89 2.38
61 0.313 0.754 0.532- 49 2.33 30 2.35 62 2.35 57 2.37
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.404 0.749 0.727- 60 2.34 52 2.36 32 2.42 130 2.92
65 0.564 0.131 0.598- 77 2.33 68 2.36 36 2.37 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.116 0.667- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.001 0.536- 70 2.38 38 2.39 65 2.39 89 2.39
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.38
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.648 0.997 0.735- 40 2.33 68 2.37 92 2.38
73 0.562 0.377 0.603- 76 2.37 85 2.37 77 2.37 44 2.39
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.692 0.378 0.663- 80 2.32 88 2.34 105 2.36 73 2.37
77 0.563 0.255 0.533- 65 2.33 46 2.36 78 2.36 73 2.37
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.40
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.741 0.247 0.704- 112 2.28 76 2.32 68 2.33
81 0.562 0.624 0.604- 85 2.37 84 2.37 93 2.37 52 2.38
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.625 0.664- 113 2.35 88 2.35 96 2.36 81 2.37
85 0.563 0.501 0.536- 81 2.37 73 2.37 86 2.39 54 2.39
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.39
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.728 0.501 0.725- 132 1.50 76 2.34 84 2.35 120 2.38
89 0.564 0.870 0.598- 93 2.34 92 2.36 60 2.38 69 2.39
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.879 0.667- 89 2.36 96 2.38 121 2.38 72 2.38
93 0.562 0.745 0.533- 89 2.34 62 2.36 94 2.36 81 2.37
94 0.688 0.750 0.468- 82 2.35 90 2.35 93 2.36 125 2.36
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.729 0.752 0.723- 84 2.36 92 2.38 129 2.38 128 2.38
97 0.813 0.120 0.602- 101 2.36 100 2.39 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.117 0.667- 112 2.34 1 2.36 104 2.38 97 2.39
101 0.813 0.001 0.531- 102 2.32 70 2.33 121 2.35 97 2.36
102 0.938 0.000 0.468- 101 2.32 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.978 0.999 0.737- 8 2.34 124 2.37 100 2.38
105 0.816 0.378 0.597- 117 2.35 76 2.36 109 2.37 108 2.40
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.383 0.673- 112 2.33 120 2.40 105 2.40 9 2.42
109 0.813 0.248 0.536- 105 2.37 110 2.38 78 2.40 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 13 2.36 109 2.38
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.889 0.247 0.711- 80 2.28 108 2.33 100 2.34
113 0.811 0.626 0.593- 117 2.33 125 2.33 84 2.35 116 2.37
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.624 0.664- 128 2.31 120 2.35 113 2.37 17 2.37
117 0.813 0.501 0.530- 118 2.32 86 2.32 113 2.33 105 2.35
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.883 0.510 0.729- 116 2.35 88 2.38 108 2.40 131 2.56
121 0.813 0.881 0.601- 101 2.35 92 2.38 125 2.40 124 2.41
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.884 0.667- 128 2.31 25 2.35 104 2.37 121 2.41
125 0.812 0.755 0.534- 113 2.33 94 2.36 126 2.37 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.37
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.881 0.755 0.703- 116 2.31 124 2.31 96 2.38
129 0.695 0.757 0.835- 133 1.54 96 2.38 130 2.61
130 0.527 0.736 0.833- 129 2.61 64 2.92
131 0.882 0.579 0.841- 120 2.56
132 0.694 0.498 0.792- 88 1.50
133 0.708 0.855 0.845- 129 1.54
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.062468200 0.131346620 0.598849480
0.187645960 0.125486230 0.402660680
0.062645960 0.125486230 0.336866630
0.188299270 0.127018850 0.665123030
0.062754290 0.000233070 0.536017870
0.187645960 0.000486230 0.467693290
0.062645960 0.000486230 0.271023820
0.124459480 0.000116900 0.705241960
0.060694990 0.377067550 0.605793460
0.187645960 0.375486230 0.402660680
0.062645960 0.375486230 0.336866630
0.193036890 0.371032330 0.665811030
0.061985760 0.255176200 0.533657150
0.187645960 0.250486230 0.467693290
0.062645960 0.250486230 0.271023820
0.238525760 0.247984740 0.722095670
0.062021830 0.624286460 0.602734480
0.187645960 0.625486230 0.402660680
0.062645960 0.625486230 0.336866630
0.192541650 0.627980920 0.665155910
0.063030210 0.499664400 0.535998320
0.187645960 0.500486230 0.467693290
0.062645960 0.500486230 0.271023820
0.258498160 0.499657980 0.700055680
0.061753450 0.868437140 0.598049520
0.187645960 0.875486230 0.402660680
0.062645960 0.875486230 0.336866630
0.187252000 0.873120460 0.664636640
0.062279960 0.745640990 0.532637740
0.187645960 0.750486230 0.467693290
0.062645960 0.750486230 0.271023820
0.247391010 0.751227320 0.715913780
0.312304880 0.119043620 0.598411300
0.437645960 0.125486230 0.402660680
0.312645960 0.125486230 0.336866630
0.438217050 0.124301250 0.663685990
0.312637060 0.999357560 0.530233720
0.437645960 0.000486230 0.467693290
0.312645960 0.000486230 0.271023820
0.502807510 0.997486800 0.703318870
0.314252000 0.373514770 0.594301730
0.437645960 0.375486230 0.402660680
0.312645960 0.375486230 0.336866630
0.432841580 0.383360650 0.666879130
0.312530530 0.245734120 0.532733010
0.437645960 0.250486230 0.467693290
0.312645960 0.250486230 0.271023820
0.386319380 0.251727360 0.710057200
0.315850170 0.627979720 0.594069270
0.437645960 0.625486230 0.402660680
0.312645960 0.625486230 0.336866630
0.432405560 0.621343780 0.666950890
0.313013260 0.500666360 0.531400540
0.437645960 0.500486230 0.467693290
0.312645960 0.500486230 0.271023820
0.402474780 0.502064880 0.736458840
0.313166950 0.879193350 0.599140120
0.437645960 0.875486230 0.402660680
0.312645960 0.875486230 0.336866630
0.438100920 0.870921200 0.664616840
0.312610240 0.754310120 0.532219340
0.437645960 0.750486230 0.467693290
0.312645960 0.750486230 0.271023820
0.403960260 0.748588280 0.726655510
0.563863560 0.131279320 0.597823250
0.687645960 0.125486230 0.402660680
0.562645960 0.125486230 0.336866630
0.684482410 0.115574740 0.666827020
0.562843550 0.000502460 0.535501870
0.687645960 0.000486230 0.467693290
0.562645960 0.000486230 0.271023820
0.648165660 0.997481520 0.734891660
0.561813600 0.376819380 0.603134670
0.687645960 0.375486230 0.402660680
0.562645960 0.375486230 0.336866630
0.692258220 0.378175420 0.663344640
0.562608420 0.255235780 0.533147790
0.687645960 0.250486230 0.467693290
0.562645960 0.250486230 0.271023820
0.741232050 0.246593040 0.704298680
0.561771350 0.624443340 0.604073800
0.687645960 0.625486230 0.402660680
0.562645960 0.625486230 0.336866630
0.692680050 0.625388380 0.664402470
0.562690500 0.501122900 0.535917440
0.687645960 0.500486230 0.467693290
0.562645960 0.500486230 0.271023820
0.728012100 0.500622330 0.724587520
0.563926880 0.869672550 0.597906480
0.687645960 0.875486230 0.402660680
0.562645960 0.875486230 0.336866630
0.685796590 0.878923930 0.666615740
0.562429250 0.745377930 0.533263480
0.687645960 0.750486230 0.467693290
0.562645960 0.750486230 0.271023820
0.728583570 0.751513310 0.723310010
0.813248470 0.120110450 0.601868720
0.937645960 0.125486230 0.402660680
0.812645960 0.125486230 0.336866630
0.941058030 0.116756570 0.667461700
0.812955390 0.000543720 0.530726790
0.937645960 0.000486230 0.467693290
0.812645960 0.000486230 0.271023820
0.978260330 0.999411720 0.736861640
0.816386380 0.378053400 0.596671660
0.937645960 0.375486230 0.402660680
0.812645960 0.375486230 0.336866630
0.932684010 0.383014270 0.673459100
0.813423300 0.247993810 0.535510530
0.937645960 0.250486230 0.467693290
0.812645960 0.250486230 0.271023820
0.889047480 0.247103430 0.711079350
0.811244640 0.626106860 0.592922190
0.937645960 0.625486230 0.402660680
0.812645960 0.625486230 0.336866630
0.931710870 0.624464880 0.663524060
0.812880300 0.501019300 0.530047330
0.937645960 0.500486230 0.467693290
0.812645960 0.500486230 0.271023820
0.882849360 0.510183980 0.729080340
0.812742490 0.881449990 0.601267510
0.937645960 0.875486230 0.402660680
0.812645960 0.875486230 0.336866630
0.941676440 0.883675510 0.666795610
0.812440760 0.755034350 0.533934610
0.937645960 0.750486230 0.467693290
0.812645960 0.750486230 0.271023820
0.881174630 0.755152600 0.703318260
0.695285520 0.756571650 0.834673850
0.526899010 0.736209450 0.832746970
0.881893250 0.579204330 0.840844520
0.694299730 0.497770180 0.792055330
0.708102530 0.855153600 0.845282950
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 3753
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 2 2
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 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
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= -0.539E-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 = 28.09126.90 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.33 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 532.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.779793 1.473595 8.273396 0.608077
Thomas-Fermi vector in A = 1.882971
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 70
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 : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06246820 0.13134662 0.59884948
0.18764596 0.12548623 0.40266068
0.06264596 0.12548623 0.33686663
0.18829927 0.12701885 0.66512303
0.06275429 0.00023307 0.53601787
0.18764596 0.00048623 0.46769329
0.06264596 0.00048623 0.27102382
0.12445948 0.00011690 0.70524196
0.06069499 0.37706755 0.60579346
0.18764596 0.37548623 0.40266068
0.06264596 0.37548623 0.33686663
0.19303689 0.37103233 0.66581103
0.06198576 0.25517620 0.53365715
0.18764596 0.25048623 0.46769329
0.06264596 0.25048623 0.27102382
0.23852576 0.24798474 0.72209567
0.06202183 0.62428646 0.60273448
0.18764596 0.62548623 0.40266068
0.06264596 0.62548623 0.33686663
0.19254165 0.62798092 0.66515591
0.06303021 0.49966440 0.53599832
0.18764596 0.50048623 0.46769329
0.06264596 0.50048623 0.27102382
0.25849816 0.49965798 0.70005568
0.06175345 0.86843714 0.59804952
0.18764596 0.87548623 0.40266068
0.06264596 0.87548623 0.33686663
0.18725200 0.87312046 0.66463664
0.06227996 0.74564099 0.53263774
0.18764596 0.75048623 0.46769329
0.06264596 0.75048623 0.27102382
0.24739101 0.75122732 0.71591378
0.31230488 0.11904362 0.59841130
0.43764596 0.12548623 0.40266068
0.31264596 0.12548623 0.33686663
0.43821705 0.12430125 0.66368599
0.31263706 0.99935756 0.53023372
0.43764596 0.00048623 0.46769329
0.31264596 0.00048623 0.27102382
0.50280751 0.99748680 0.70331887
0.31425200 0.37351477 0.59430173
0.43764596 0.37548623 0.40266068
0.31264596 0.37548623 0.33686663
0.43284158 0.38336065 0.66687913
0.31253053 0.24573412 0.53273301
0.43764596 0.25048623 0.46769329
0.31264596 0.25048623 0.27102382
0.38631938 0.25172736 0.71005720
0.31585017 0.62797972 0.59406927
0.43764596 0.62548623 0.40266068
0.31264596 0.62548623 0.33686663
0.43240556 0.62134378 0.66695089
0.31301326 0.50066636 0.53140054
0.43764596 0.50048623 0.46769329
0.31264596 0.50048623 0.27102382
0.40247478 0.50206488 0.73645884
0.31316695 0.87919335 0.59914012
0.43764596 0.87548623 0.40266068
0.31264596 0.87548623 0.33686663
0.43810092 0.87092120 0.66461684
0.31261024 0.75431012 0.53221934
0.43764596 0.75048623 0.46769329
0.31264596 0.75048623 0.27102382
0.40396026 0.74858828 0.72665551
0.56386356 0.13127932 0.59782325
0.68764596 0.12548623 0.40266068
0.56264596 0.12548623 0.33686663
0.68448241 0.11557474 0.66682702
0.56284355 0.00050246 0.53550187
0.68764596 0.00048623 0.46769329
0.56264596 0.00048623 0.27102382
0.64816566 0.99748152 0.73489166
0.56181360 0.37681938 0.60313467
0.68764596 0.37548623 0.40266068
0.56264596 0.37548623 0.33686663
0.69225822 0.37817542 0.66334464
0.56260842 0.25523578 0.53314779
0.68764596 0.25048623 0.46769329
0.56264596 0.25048623 0.27102382
0.74123205 0.24659304 0.70429868
0.56177135 0.62444334 0.60407380
0.68764596 0.62548623 0.40266068
0.56264596 0.62548623 0.33686663
0.69268005 0.62538838 0.66440247
0.56269050 0.50112290 0.53591744
0.68764596 0.50048623 0.46769329
0.56264596 0.50048623 0.27102382
0.72801210 0.50062233 0.72458752
0.56392688 0.86967255 0.59790648
0.68764596 0.87548623 0.40266068
0.56264596 0.87548623 0.33686663
0.68579659 0.87892393 0.66661574
0.56242925 0.74537793 0.53326348
0.68764596 0.75048623 0.46769329
0.56264596 0.75048623 0.27102382
0.72858357 0.75151331 0.72331001
0.81324847 0.12011045 0.60186872
0.93764596 0.12548623 0.40266068
0.81264596 0.12548623 0.33686663
0.94105803 0.11675657 0.66746170
0.81295539 0.00054372 0.53072679
0.93764596 0.00048623 0.46769329
0.81264596 0.00048623 0.27102382
0.97826033 0.99941172 0.73686164
0.81638638 0.37805340 0.59667166
0.93764596 0.37548623 0.40266068
0.81264596 0.37548623 0.33686663
0.93268401 0.38301427 0.67345910
0.81342330 0.24799381 0.53551053
0.93764596 0.25048623 0.46769329
0.81264596 0.25048623 0.27102382
0.88904748 0.24710343 0.71107935
0.81124464 0.62610686 0.59292219
0.93764596 0.62548623 0.40266068
0.81264596 0.62548623 0.33686663
0.93171087 0.62446488 0.66352406
0.81288030 0.50101930 0.53004733
0.93764596 0.50048623 0.46769329
0.81264596 0.50048623 0.27102382
0.88284936 0.51018398 0.72908034
0.81274249 0.88144999 0.60126751
0.93764596 0.87548623 0.40266068
0.81264596 0.87548623 0.33686663
0.94167644 0.88367551 0.66679561
0.81244076 0.75503435 0.53393461
0.93764596 0.75048623 0.46769329
0.81264596 0.75048623 0.27102382
0.88117463 0.75515260 0.70331826
0.69528552 0.75657165 0.83467385
0.52689901 0.73620945 0.83274697
0.88189325 0.57920433 0.84084452
0.69429973 0.49777018 0.79205533
0.70810253 0.85515360 0.84528295
position of ions in cartesian coordinates (Angst):
0.95957902 2.01762594 12.49314994
2.88244460 1.92760402 8.40027489
0.96230960 1.92760402 7.02768469
2.89248015 1.95114672 13.87574344
0.96397367 0.00358021 11.18236192
2.88244460 0.00746902 9.75698000
0.96230960 0.00746902 5.65407725
1.91183203 0.00179571 14.71270135
0.93234060 5.79216480 12.63801470
2.88244460 5.76787402 8.40027489
0.96230960 5.76787402 7.02768469
2.96525511 5.69945730 13.89009644
0.95216822 3.91978202 11.13311277
2.88244460 3.84773902 9.75698000
0.96230960 3.84773902 5.65407725
3.66401328 3.80931343 15.06430210
0.95272229 9.58971425 12.57419850
2.88244460 9.60814402 8.40027489
0.96230960 9.60814402 7.02768469
2.95764769 9.64646515 13.87642938
0.96821210 7.67538482 11.18195407
2.88244460 7.68800902 9.75698000
0.96230960 7.68800902 5.65407725
3.97081092 7.67528620 14.60450559
0.94859969 13.34013238 12.47646124
2.88244460 13.44841402 8.40027489
0.96230960 13.44841402 7.02768469
2.87639295 13.41207324 13.86559641
0.95668745 11.45385090 11.11184592
2.88244460 11.52827902 9.75698000
0.96230960 11.52827902 5.65407725
3.80019310 11.53966296 14.93533601
4.79734025 1.82863857 12.48400867
6.72271460 1.92760402 8.40027489
4.80257960 1.92760402 7.02768469
6.73148716 1.90940145 13.84576403
4.80244289 15.35121143 11.06169345
6.72271460 0.00746902 9.75698000
4.80257960 0.00746902 5.65407725
7.72366639 15.32247453 14.67258200
4.82725011 5.73759026 12.39827515
6.72271460 5.76787402 8.40027489
4.80257960 5.76787402 7.02768469
6.64891414 5.88883361 13.91237906
4.80080647 3.77474148 11.11383344
6.72271460 3.84773902 9.75698000
4.80257960 3.84773902 5.65407725
5.93428290 3.86680412 14.81315650
4.85179973 9.64644672 12.39342559
6.72271460 9.60814402 8.40027489
4.80257960 9.60814402 7.02768469
6.64221640 9.54451151 13.91387611
4.80822173 7.69077601 11.08603555
6.72271460 7.68800902 9.75698000
4.80257960 7.68800902 5.65407725
6.18244729 7.71225879 15.36394540
4.81058257 13.50535938 12.49921325
6.72271460 13.44841402 8.40027489
4.80257960 13.44841402 7.02768469
6.72970328 13.37829023 13.86518335
4.80203091 11.58701810 11.10311729
6.72271460 11.52827902 9.75698000
4.80257960 11.52827902 5.65407725
6.20526587 11.49912446 15.15942912
8.66155325 2.01659214 12.47174082
10.56298460 1.92760402 8.40027489
8.64284960 1.92760402 7.02768469
10.51438906 1.77535283 13.91129195
8.64588480 0.00771833 11.17159717
10.56298460 0.00746902 9.75698000
8.64284960 0.00746902 5.65407725
9.95652456 15.32239343 15.33125102
8.63006365 5.78835264 12.58254723
10.56298460 5.76787402 8.40027489
8.64284960 5.76787402 7.02768469
10.63383390 5.80918288 13.83864281
8.64227295 3.92069724 11.12248654
10.56298460 3.84773902 9.75698000
8.64284960 3.84773902 5.65407725
11.38612482 3.78793541 14.69302272
8.62941465 9.59212410 12.60213929
10.56298460 9.60814402 8.40027489
8.64284960 9.60814402 7.02768469
10.64031366 9.60664094 13.86071118
8.64353379 7.69778896 11.18026676
10.56298460 7.68800902 9.75698000
8.64284960 7.68800902 5.65407725
11.18305211 7.69009966 15.11628688
8.66252592 13.35910961 12.47347715
10.56298460 13.44841402 8.40027489
8.64284960 13.44841402 7.02768469
10.53457628 13.50122080 13.90688424
8.63952070 11.44981001 11.12490006
10.56298460 11.52827902 9.75698000
8.64284960 11.52827902 5.65407725
11.19183051 11.54405608 15.08963556
12.49237481 1.84502623 12.55613709
14.40325460 1.92760402 8.40027489
12.48311960 1.92760402 7.02768469
14.45566768 1.79350701 13.92453259
12.48787278 0.00835213 11.07197983
14.40325460 0.00746902 9.75698000
12.48311960 0.00746902 5.65407725
15.02713519 15.35204338 15.37234858
12.54057649 5.80730852 12.44771644
14.40325460 5.76787402 8.40027489
12.48311960 5.76787402 7.02768469
14.32703369 5.88351284 14.04964987
12.49506039 3.80945275 11.17177784
14.40325460 3.84773902 9.75698000
12.48311960 3.84773902 5.65407725
13.65672946 3.79577556 14.83448051
12.46159381 9.61767757 12.36949529
14.40325460 9.60814402 8.40027489
12.48311960 9.60814402 7.02768469
14.31208521 9.59245498 13.84238586
12.48671932 7.69619755 11.05780499
14.40325460 7.68800902 9.75698000
12.48311960 7.68800902 5.65407725
13.56151965 7.83697693 15.21001573
12.48460241 13.54002381 12.54359469
14.40325460 13.44841402 8.40027489
12.48311960 13.44841402 7.02768469
14.46516713 13.57421020 13.91063667
12.47996751 11.59814305 11.13890112
14.40325460 11.52827902 9.75698000
12.48311960 11.52827902 5.65407725
13.53579399 11.59995950 14.67256927
10.68033650 11.62175764 17.41289908
8.09373784 11.30897226 17.37270067
13.54683276 8.89720405 17.54163111
10.66519370 7.64628756 16.52379493
10.87721961 13.13608286 17.63422528
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
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 108 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 177395. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12549. kBytes
fftplans : 21749. kBytes
grid : 51206. kBytes
one-center: 1078. kBytes
wavefun : 60813. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 532.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1592
Maximum index for augmentation-charges 865 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0173: real time 0.0173
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.0319: real time 1.0315
SETDIJ: cpu time 0.0406: real time 0.0405
EDDAV: cpu time 6.6665: real time 6.7121
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 7.7415: real time 7.7865
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1582158E+04 (-0.1256514E+05)
number of electron 532.0000000 magnetization
augmentation part 532.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -37594.36505471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.71835630
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = 0.04443837
eigenvalues EBANDS = -352.43128785
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1582.15782984 eV
energy without entropy = 1582.11339147 energy(sigma->0) = 1582.14301705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 7.0009: real time 7.0127
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 7.0018: real time 7.0136
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2070427E+04 (-0.1981514E+04)
number of electron 532.0000000 magnetization
augmentation part 532.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -37594.36505471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.71835630
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = 0.00941293
eigenvalues EBANDS = -2422.82354065
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -488.26944840 eV
energy without entropy = -488.27886133 energy(sigma->0) = -488.27258604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 7.7809: real time 7.7947
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 7.7818: real time 7.7956
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1753564E+03 (-0.1707440E+03)
number of electron 532.0000000 magnetization
augmentation part 532.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -37594.36505471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.71835630
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.11620833
eigenvalues EBANDS = -2598.05430419
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.62583319 eV
energy without entropy = -663.50962486 energy(sigma->0) = -663.58709708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 8.2679: real time 8.2866
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 8.2689: real time 8.2875
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8890959E+01 (-0.8815492E+01)
number of electron 532.0000000 magnetization
augmentation part 532.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -37594.36505471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.71835630
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.12671616
eigenvalues EBANDS = -2606.93475545
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.51679228 eV
energy without entropy = -672.39007612 energy(sigma->0) = -672.47455356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 7.8150: real time 7.8324
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1649: real time 0.1676
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 7.9967: real time 8.0169
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2131530E+00 (-0.2125415E+00)
number of electron 531.9999869 magnetization
augmentation part -34.1142547 magnetization
Broyden mixing:
rms(total) = 0.41181E+01 rms(broyden)= 0.41179E+01
rms(prec ) = 0.43130E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -37594.36505471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.71835630
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.12769317
eigenvalues EBANDS = -2607.14693139
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.72994524 eV
energy without entropy = -672.60225207 energy(sigma->0) = -672.68738085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.6996: real time 0.6991
SETDIJ: cpu time 0.0344: real time 0.0343
EDDAV: cpu time 6.8147: real time 6.8345
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1699: real time 0.1840
MIXING: cpu time 0.0224: real time 0.0223
--------------------------------------------
LOOP: cpu time 7.7420: real time 7.7753
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1349912E+02 (-0.2215120E+01)
number of electron 531.9999874 magnetization
augmentation part -33.8052062 magnetization
Broyden mixing:
rms(total) = 0.24837E+01 rms(broyden)= 0.24837E+01
rms(prec ) = 0.25810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1756
2.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -37844.64529859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1230.66019010
PAW double counting = 25697.73106929 -23381.89292585
entropy T*S EENTRO = -0.20534217
eigenvalues EBANDS = -2351.10556256
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.23082789 eV
energy without entropy = -659.02548572 energy(sigma->0) = -659.16238050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.4901: real time 0.4898
SETDIJ: cpu time 0.0328: real time 0.0328
EDDAV: cpu time 6.6474: real time 6.6641
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1616: real time 0.1648
MIXING: cpu time 0.0236: real time 0.0236
--------------------------------------------
LOOP: cpu time 7.3568: real time 7.3764
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4243595E+00 (-0.2577405E+01)
number of electron 531.9999858 magnetization
augmentation part -33.4965062 magnetization
Broyden mixing:
rms(total) = 0.10020E+01 rms(broyden)= 0.10020E+01
rms(prec ) = 0.15398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.4400 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38024.68266805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1212.56356981
PAW double counting = 49241.97678985 -46932.40327299
entropy T*S EENTRO = 0.17317297
eigenvalues EBANDS = -2183.70306148
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.65518743 eV
energy without entropy = -659.82836040 energy(sigma->0) = -659.71291175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.5159: real time 0.5157
SETDIJ: cpu time 0.0346: real time 0.0346
EDDAV: cpu time 6.9013: real time 6.9169
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1658: real time 0.1742
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 7.6417: real time 7.6654
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3710300E+01 (-0.9851648E+00)
number of electron 531.9999871 magnetization
augmentation part -33.4461379 magnetization
Broyden mixing:
rms(total) = 0.44932E+00 rms(broyden)= 0.44920E+00
rms(prec ) = 0.59701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4920 0.5666 0.5666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38045.91186844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1207.44755024
PAW double counting = 56786.47770661 -54478.15567088
entropy T*S EENTRO = -0.00587023
eigenvalues EBANDS = -2162.44905624
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.94488734 eV
energy without entropy = -655.93901711 energy(sigma->0) = -655.94293060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.4391: real time 0.4387
SETDIJ: cpu time 0.0384: real time 0.0384
EDDAV: cpu time 6.6324: real time 6.6610
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1684: real time 0.1757
MIXING: cpu time 0.0247: real time 0.0247
--------------------------------------------
LOOP: cpu time 7.3043: real time 7.3398
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1777678E+00 (-0.3689204E+00)
number of electron 531.9999867 magnetization
augmentation part -33.3983925 magnetization
Broyden mixing:
rms(total) = 0.38982E+00 rms(broyden)= 0.38978E+00
rms(prec ) = 0.45239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
2.4812 0.6230 0.6230 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38059.19309929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.29217447
PAW double counting = 58848.30079308 -56539.91280121
entropy T*S EENTRO = 0.04692386
eigenvalues EBANDS = -2150.26418358
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.76711953 eV
energy without entropy = -655.81404339 energy(sigma->0) = -655.78276082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.4509: real time 0.4505
SETDIJ: cpu time 0.0323: real time 0.0323
EDDAV: cpu time 6.3242: real time 6.3415
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.2560: real time 0.2689
MIXING: cpu time 0.0240: real time 0.0240
--------------------------------------------
LOOP: cpu time 7.0885: real time 7.1184
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7690481E-01 (-0.9571013E-01)
number of electron 531.9999867 magnetization
augmentation part -33.4019524 magnetization
Broyden mixing:
rms(total) = 0.30261E+00 rms(broyden)= 0.30260E+00
rms(prec ) = 0.33479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
2.4233 0.9477 0.9477 0.4239 0.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38062.55216716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.23146114
PAW double counting = 59103.92402888 -56795.30636249
entropy T*S EENTRO = 0.03122684
eigenvalues EBANDS = -2147.10290173
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.69021472 eV
energy without entropy = -655.72144156 energy(sigma->0) = -655.70062367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4539: real time 0.4535
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 6.8591: real time 6.8743
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1719: real time 0.1796
MIXING: cpu time 0.0273: real time 0.0273
--------------------------------------------
LOOP: cpu time 7.5467: real time 7.5692
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2644540E-01 (-0.3728386E-01)
number of electron 531.9999867 magnetization
augmentation part -33.4118406 magnetization
Broyden mixing:
rms(total) = 0.21683E+00 rms(broyden)= 0.21682E+00
rms(prec ) = 0.25672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.3407 1.3347 1.3347 0.4940 0.4940 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38065.87952851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.48135030
PAW double counting = 58785.01182885 -56476.02999670
entropy T*S EENTRO = 0.02426481
eigenvalues EBANDS = -2143.85640956
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.66376932 eV
energy without entropy = -655.68803414 energy(sigma->0) = -655.67185759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.4608: real time 0.4605
SETDIJ: cpu time 0.0324: real time 0.0324
EDDAV: cpu time 6.8068: real time 6.8247
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1667: real time 0.1774
MIXING: cpu time 0.0250: real time 0.0250
--------------------------------------------
LOOP: cpu time 7.4927: real time 7.5211
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6568269E-02 (-0.3680924E-01)
number of electron 531.9999867 magnetization
augmentation part -33.4171183 magnetization
Broyden mixing:
rms(total) = 0.13448E+00 rms(broyden)= 0.13446E+00
rms(prec ) = 0.19041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
2.2289 1.5843 1.5843 0.7213 0.4699 0.4699 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38069.77269949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.60200885
PAW double counting = 58491.22297150 -56181.91223453
entropy T*S EENTRO = 0.00394520
eigenvalues EBANDS = -2140.14459697
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.65720105 eV
energy without entropy = -655.66114625 energy(sigma->0) = -655.65851612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4577: real time 0.4574
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 6.6072: real time 6.6256
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1704: real time 0.1740
MIXING: cpu time 0.0289: real time 0.0289
--------------------------------------------
LOOP: cpu time 7.2986: real time 7.3204
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2351983E-01 (-0.1933807E-01)
number of electron 531.9999868 magnetization
augmentation part -33.4245440 magnetization
Broyden mixing:
rms(total) = 0.52000E-01 rms(broyden)= 0.51974E-01
rms(prec ) = 0.70540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.2394 1.5945 1.5945 0.7921 0.7921 0.4391 0.4391 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38076.60430991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.46330004
PAW double counting = 58444.40618694 -56134.83852743
entropy T*S EENTRO = -0.00553380
eigenvalues EBANDS = -2133.67561906
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63368122 eV
energy without entropy = -655.62814742 energy(sigma->0) = -655.63183662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.4556: real time 0.4559
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 6.3664: real time 6.3815
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1700: real time 0.1728
MIXING: cpu time 0.0275: real time 0.0275
--------------------------------------------
LOOP: cpu time 7.0552: real time 7.0733
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2554486E-02 (-0.4813976E-02)
number of electron 531.9999868 magnetization
augmentation part -33.4266430 magnetization
Broyden mixing:
rms(total) = 0.44687E-01 rms(broyden)= 0.44681E-01
rms(prec ) = 0.55463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.2223 1.5414 1.5414 0.9299 0.9299 0.4767 0.4767 0.3844 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38080.78442068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.24363556
PAW double counting = 58553.74878868 -56244.17046579
entropy T*S EENTRO = -0.00504913
eigenvalues EBANDS = -2129.72376634
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63112673 eV
energy without entropy = -655.62607760 energy(sigma->0) = -655.62944369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.4734: real time 0.4732
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 6.6728: real time 6.6963
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2637: real time 0.2752
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 7.4745: real time 7.5093
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1246725E-02 (-0.1288883E-02)
number of electron 531.9999868 magnetization
augmentation part -33.4269311 magnetization
Broyden mixing:
rms(total) = 0.36548E-01 rms(broyden)= 0.36546E-01
rms(prec ) = 0.45120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
2.1860 1.6417 1.6417 1.0520 1.0520 0.5204 0.5204 0.2952 0.4005 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38082.92896251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.15494108
PAW double counting = 58531.30569602 -56221.74284481
entropy T*S EENTRO = -0.00504500
eigenvalues EBANDS = -2127.65120472
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.62988001 eV
energy without entropy = -655.62483501 energy(sigma->0) = -655.62819834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.4676: real time 0.4674
SETDIJ: cpu time 0.0327: real time 0.0326
EDDAV: cpu time 6.4868: real time 6.5104
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2642: real time 0.2952
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 7.2843: real time 7.3385
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3759650E-03 (-0.7253203E-03)
number of electron 531.9999868 magnetization
augmentation part -33.4272028 magnetization
Broyden mixing:
rms(total) = 0.26774E-01 rms(broyden)= 0.26773E-01
rms(prec ) = 0.33165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.4004 2.4004 1.7810 1.4733 0.8048 0.8048 0.6280 0.4389 0.4389 0.3084
0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38085.35028314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.08100838
PAW double counting = 58457.98616098 -56148.43337375
entropy T*S EENTRO = -0.00627964
eigenvalues EBANDS = -2125.29214219
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.62950404 eV
energy without entropy = -655.62322440 energy(sigma->0) = -655.62741083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.4678: real time 0.4676
SETDIJ: cpu time 0.0322: real time 0.0322
EDDAV: cpu time 6.6984: real time 6.7132
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.2227: real time 0.2315
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 7.4668: real time 7.4903
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7346242E-03 (-0.6026893E-03)
number of electron 531.9999868 magnetization
augmentation part -33.4260807 magnetization
Broyden mixing:
rms(total) = 0.17088E-01 rms(broyden)= 0.17086E-01
rms(prec ) = 0.23858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.7296 2.7296 1.5589 1.5589 0.9104 0.9104 0.7051 0.4934 0.4404 0.4404
0.2968 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38091.30648680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.94274814
PAW double counting = 58265.14513700 -55955.57505641
entropy T*S EENTRO = -0.00586177
eigenvalues EBANDS = -2119.49264464
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63023867 eV
energy without entropy = -655.62437690 energy(sigma->0) = -655.62828475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5175: real time 0.5173
SETDIJ: cpu time 0.0383: real time 0.0383
EDDAV: cpu time 6.7090: real time 6.9101
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1709: real time 0.1787
MIXING: cpu time 0.0379: real time 0.0379
--------------------------------------------
LOOP: cpu time 7.4750: real time 7.6837
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2265031E-03 (-0.4158319E-03)
number of electron 531.9999868 magnetization
augmentation part -33.4268715 magnetization
Broyden mixing:
rms(total) = 0.13047E-01 rms(broyden)= 0.13045E-01
rms(prec ) = 0.17994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.6759 2.6759 1.5293 1.5293 1.0142 1.0142 0.6949 0.5897 0.4322 0.4322
0.4147 0.2948 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38095.41422816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.85303587
PAW double counting = 58201.90640767 -55892.29791091
entropy T*S EENTRO = -0.00737030
eigenvalues EBANDS = -2115.51129668
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63001217 eV
energy without entropy = -655.62264187 energy(sigma->0) = -655.62755540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.4760: real time 0.4757
SETDIJ: cpu time 0.0328: real time 0.0328
EDDAV: cpu time 7.0994: real time 7.1230
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.4662: real time 0.4758
MIXING: cpu time 0.7324: real time 0.7323
--------------------------------------------
LOOP: cpu time 8.8104: real time 8.8431
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6627639E-04 (-0.1454300E-03)
number of electron 531.9999868 magnetization
augmentation part -33.4269211 magnetization
Broyden mixing:
rms(total) = 0.77301E-02 rms(broyden)= 0.77292E-02
rms(prec ) = 0.10941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.6344 2.6344 1.5205 1.5205 1.1312 1.1312 0.6922 0.6922 0.4835 0.4368
0.4368 0.3599 0.2964 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38096.37332709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.83008222
PAW double counting = 58227.09190979 -55917.47507234
entropy T*S EENTRO = -0.00746760
eigenvalues EBANDS = -2114.58332851
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.62994589 eV
energy without entropy = -655.62247828 energy(sigma->0) = -655.62745669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 2.6160: real time 2.6431
SETDIJ: cpu time 0.1116: real time 0.1115
EDDAV: cpu time 10.0261: real time 10.1043
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.4175: real time 0.4210
MIXING: cpu time 0.2425: real time 0.2505
--------------------------------------------
LOOP: cpu time 13.4221: real time 13.5387
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4310547E-03 (-0.4252720E-04)
number of electron 531.9999868 magnetization
augmentation part -33.4265694 magnetization
Broyden mixing:
rms(total) = 0.54443E-02 rms(broyden)= 0.54441E-02
rms(prec ) = 0.84148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
2.6679 2.6679 1.8436 1.6006 1.6006 0.8785 0.7921 0.7921 0.6244 0.5009
0.4393 0.4393 0.3573 0.2963 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38097.35693024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.81182065
PAW double counting = 58237.22836517 -55927.61331627
entropy T*S EENTRO = -0.00730564
eigenvalues EBANDS = -2113.61679140
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63037694 eV
energy without entropy = -655.62307131 energy(sigma->0) = -655.62794173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 2.4407: real time 2.4486
SETDIJ: cpu time 0.1367: real time 0.1406
EDDAV: cpu time 9.1007: real time 9.1874
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.4104: real time 0.4346
MIXING: cpu time 0.2262: real time 0.2261
--------------------------------------------
LOOP: cpu time 12.3186: real time 12.4410
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1400541E-02 (-0.4113499E-04)
number of electron 531.9999868 magnetization
augmentation part -33.4250253 magnetization
Broyden mixing:
rms(total) = 0.34549E-02 rms(broyden)= 0.34548E-02
rms(prec ) = 0.54845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
3.7804 2.4079 2.4079 1.5462 1.5462 0.9496 0.9496 0.9495 0.6659 0.6202
0.4578 0.4578 0.4276 0.3619 0.2960 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38100.58554146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.76502049
PAW double counting = 58201.98323724 -55892.37280429
entropy T*S EENTRO = -0.00770562
eigenvalues EBANDS = -2110.43136494
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63177749 eV
energy without entropy = -655.62407186 energy(sigma->0) = -655.62920894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 2.0251: real time 2.0400
SETDIJ: cpu time 0.1113: real time 0.1111
EDDAV: cpu time 9.5949: real time 9.6807
DOS: cpu time 0.0059: real time 0.0058
CHARGE: cpu time 0.3369: real time 0.3473
MIXING: cpu time 0.2246: real time 0.2283
--------------------------------------------
LOOP: cpu time 12.3011: real time 12.4156
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1098402E-02 (-0.1646412E-04)
number of electron 531.9999868 magnetization
augmentation part -33.4242201 magnetization
Broyden mixing:
rms(total) = 0.38800E-02 rms(broyden)= 0.38799E-02
rms(prec ) = 0.46585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
3.6553 2.3720 2.3720 1.4909 1.4909 1.1961 0.9146 0.9146 0.7039 0.7039
0.5036 0.5036 0.4371 0.4371 0.3595 0.2960 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38102.70282540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74099252
PAW double counting = 58185.61441040 -55876.00346638
entropy T*S EENTRO = -0.00779444
eigenvalues EBANDS = -2108.33962963
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63287589 eV
energy without entropy = -655.62508145 energy(sigma->0) = -655.63027774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.9581: real time 1.9699
SETDIJ: cpu time 0.1264: real time 0.1264
EDDAV: cpu time 6.8322: real time 6.9122
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.3111: real time 0.3306
MIXING: cpu time 0.2807: real time 0.2845
--------------------------------------------
LOOP: cpu time 9.5117: real time 9.6267
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2425099E-03 (-0.2108695E-05)
number of electron 531.9999868 magnetization
augmentation part -33.4242981 magnetization
Broyden mixing:
rms(total) = 0.30186E-02 rms(broyden)= 0.30186E-02
rms(prec ) = 0.37861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
3.7968 2.3578 2.0798 2.0116 1.5252 1.5252 0.9769 0.9769 0.8160 0.8160
0.5784 0.5532 0.4492 0.4492 0.4248 0.3599 0.2839 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38102.86994744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74231619
PAW double counting = 58190.99890500 -55881.38665082
entropy T*S EENTRO = -0.00777791
eigenvalues EBANDS = -2108.17275313
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63311840 eV
energy without entropy = -655.62534049 energy(sigma->0) = -655.63052576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 2.0885: real time 2.0960
SETDIJ: cpu time 0.1184: real time 0.1183
EDDAV: cpu time 7.8526: real time 7.9248
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.2929: real time 0.3049
MIXING: cpu time 0.2908: real time 0.2978
--------------------------------------------
LOOP: cpu time 10.6484: real time 10.7469
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.9246268E-03 (-0.5331004E-05)
number of electron 531.9999868 magnetization
augmentation part -33.4244929 magnetization
Broyden mixing:
rms(total) = 0.11735E-02 rms(broyden)= 0.11734E-02
rms(prec ) = 0.18632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
5.2197 2.7360 2.3167 2.3167 1.5751 1.5751 1.2212 0.9466 0.9466 0.7472
0.7472 0.5805 0.4920 0.4508 0.4508 0.4352 0.3597 0.2960 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38103.74707223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74326876
PAW double counting = 58199.01745764 -55889.40062639
entropy T*S EENTRO = -0.00769110
eigenvalues EBANDS = -2107.30026426
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63404302 eV
energy without entropy = -655.62635192 energy(sigma->0) = -655.63147932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 2.1059: real time 2.1233
SETDIJ: cpu time 0.0895: real time 0.0934
EDDAV: cpu time 8.0185: real time 8.1238
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.3278: real time 0.3306
MIXING: cpu time 0.1980: real time 0.1978
--------------------------------------------
LOOP: cpu time 10.7427: real time 10.8721
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6623911E-03 (-0.7082064E-05)
number of electron 531.9999868 magnetization
augmentation part -33.4246360 magnetization
Broyden mixing:
rms(total) = 0.16494E-02 rms(broyden)= 0.16493E-02
rms(prec ) = 0.18625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
5.9535 2.9646 2.3276 2.0746 1.5366 1.5366 1.4996 0.9640 0.9640 0.7457
0.7457 0.5915 0.5915 0.2960 0.2839 0.3599 0.4552 0.4552 0.4393 0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38104.63935582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74193938
PAW double counting = 58200.50142883 -55890.88288590
entropy T*S EENTRO = -0.00750148
eigenvalues EBANDS = -2106.41187373
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63470541 eV
energy without entropy = -655.62720393 energy(sigma->0) = -655.63220492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.9913: real time 2.0062
SETDIJ: cpu time 0.0912: real time 0.0917
EDDAV: cpu time 6.9863: real time 7.0526
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.3272: real time 0.3462
MIXING: cpu time 0.2854: real time 0.2932
--------------------------------------------
LOOP: cpu time 9.6853: real time 9.7938
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1313585E-03 (-0.8948376E-06)
number of electron 531.9999868 magnetization
augmentation part -33.4247074 magnetization
Broyden mixing:
rms(total) = 0.11947E-02 rms(broyden)= 0.11947E-02
rms(prec ) = 0.12991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
6.1923 2.9273 2.4047 1.9030 1.9030 1.5552 1.5552 1.0124 1.0124 0.8395
0.8395 0.7544 0.5922 0.2839 0.2960 0.5413 0.3598 0.4565 0.4565 0.4401
0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38104.81245559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74258141
PAW double counting = 58201.14216940 -55891.52388033
entropy T*S EENTRO = -0.00760572
eigenvalues EBANDS = -2106.23790520
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63483677 eV
energy without entropy = -655.62723105 energy(sigma->0) = -655.63230153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.7110: real time 1.7173
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 5.9568: real time 6.0183
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3436: real time 0.3607
MIXING: cpu time 0.2090: real time 0.2086
--------------------------------------------
LOOP: cpu time 8.3068: real time 8.3913
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1187113E-03 (-0.6629399E-06)
number of electron 531.9999868 magnetization
augmentation part -33.4246930 magnetization
Broyden mixing:
rms(total) = 0.37931E-03 rms(broyden)= 0.37929E-03
rms(prec ) = 0.53375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
6.6861 2.9219 2.4896 2.1618 2.1618 1.5985 1.5985 1.0231 1.0231 0.9285
0.9285 0.7577 0.7577 0.5656 0.5656 0.2839 0.2960 0.3598 0.4569 0.4569
0.4384 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38104.90341487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74312364
PAW double counting = 58201.42172821 -55891.80400490
entropy T*S EENTRO = -0.00764663
eigenvalues EBANDS = -2106.14591574
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63495548 eV
energy without entropy = -655.62730886 energy(sigma->0) = -655.63240661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.7593: real time 1.7694
SETDIJ: cpu time 0.0842: real time 0.0882
EDDAV: cpu time 6.2216: real time 6.2662
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.3107: real time 0.3307
MIXING: cpu time 0.3147: real time 0.3185
--------------------------------------------
LOOP: cpu time 8.6950: real time 8.7775
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9429667E-04 (-0.7067394E-06)
number of electron 531.9999868 magnetization
augmentation part -33.4246422 magnetization
Broyden mixing:
rms(total) = 0.49824E-03 rms(broyden)= 0.49820E-03
rms(prec ) = 0.58818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
7.4411 3.2854 2.5847 2.1840 2.1840 1.5712 1.5712 1.3541 0.9571 0.9571
0.9604 0.8059 0.8059 0.5723 0.5723 0.2839 0.2960 0.3598 0.4550 0.4550
0.4636 0.4358 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38104.96311720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74351834
PAW double counting = 58201.76203939 -55892.14476188
entropy T*S EENTRO = -0.00767611
eigenvalues EBANDS = -2106.08543773
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63504978 eV
energy without entropy = -655.62737368 energy(sigma->0) = -655.63249108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.6417: real time 1.6513
SETDIJ: cpu time 0.0970: real time 0.0970
EDDAV: cpu time 5.9516: real time 6.0091
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.3250: real time 0.3340
MIXING: cpu time 0.2458: real time 0.2494
--------------------------------------------
LOOP: cpu time 8.2643: real time 8.3439
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5504832E-04 (-0.3061172E-06)
number of electron 531.9999868 magnetization
augmentation part -33.4246396 magnetization
Broyden mixing:
rms(total) = 0.38584E-03 rms(broyden)= 0.38583E-03
rms(prec ) = 0.42988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
7.6330 3.4590 2.5577 2.3250 1.8460 1.5585 1.5585 1.5544 1.0741 1.0741
0.9345 0.9345 0.7649 0.7649 0.5707 0.5707 0.2839 0.2960 0.3598 0.4553
0.4553 0.4554 0.4309 0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38104.99694065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74378191
PAW double counting = 58202.12766415 -55892.51056912
entropy T*S EENTRO = -0.00768944
eigenvalues EBANDS = -2106.05120994
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63510483 eV
energy without entropy = -655.62741539 energy(sigma->0) = -655.63254168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.7826: real time 1.7854
SETDIJ: cpu time 0.0877: real time 0.0876
EDDAV: cpu time 5.7117: real time 5.7700
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.3405: real time 0.3590
MIXING: cpu time 0.2781: real time 0.2777
--------------------------------------------
LOOP: cpu time 8.2036: real time 8.2827
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1633209E-04 (-0.1292303E-06)
number of electron 531.9999868 magnetization
augmentation part -33.4246443 magnetization
Broyden mixing:
rms(total) = 0.17694E-03 rms(broyden)= 0.17693E-03
rms(prec ) = 0.21592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
7.6861 3.6649 2.5652 2.1394 2.1394 1.5595 1.5595 1.3652 1.3652 1.2230
0.9649 0.9649 0.7496 0.7496 0.6949 0.5759 0.5759 0.2839 0.2960 0.3598
0.4569 0.4569 0.4411 0.4411 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38105.00788272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74347969
PAW double counting = 58201.88524526 -55892.26822402
entropy T*S EENTRO = -0.00764511
eigenvalues EBANDS = -2106.04055697
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63512116 eV
energy without entropy = -655.62747605 energy(sigma->0) = -655.63257279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.8211: real time 1.8275
SETDIJ: cpu time 0.0704: real time 0.0704
EDDAV: cpu time 5.6520: real time 5.6981
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.3468: real time 0.3656
MIXING: cpu time 0.3147: real time 0.3145
--------------------------------------------
LOOP: cpu time 8.2092: real time 8.2801
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1223054E-04 (-0.1021426E-06)
number of electron 531.9999868 magnetization
augmentation part -33.4246536 magnetization
Broyden mixing:
rms(total) = 0.94649E-04 rms(broyden)= 0.94639E-04
rms(prec ) = 0.13125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
7.9107 4.1020 2.7661 2.2970 2.2970 1.5716 1.5716 1.5359 1.5359 1.2543
0.9720 0.9720 0.9064 0.7907 0.7907 0.2839 0.2960 0.6031 0.5450 0.5450
0.3598 0.4572 0.4572 0.4389 0.4389 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38105.01749183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74329988
PAW double counting = 58201.63026473 -55892.01330053
entropy T*S EENTRO = -0.00765775
eigenvalues EBANDS = -2106.03107020
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63513339 eV
energy without entropy = -655.62747564 energy(sigma->0) = -655.63258081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 1.8037: real time 1.8138
SETDIJ: cpu time 0.0893: real time 0.0891
EDDAV: cpu time 4.6472: real time 4.6955
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 6.5423: real time 6.6006
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7351911E-05 (-0.9596508E-07)
number of electron 531.9999868 magnetization
augmentation part -33.4246536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24378.08845619
-Hartree energ DENC = -38105.02700206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.74314225
PAW double counting = 58201.21294852 -55891.59600445
entropy T*S EENTRO = -0.00765662
eigenvalues EBANDS = -2106.02170596
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63514074 eV
energy without entropy = -655.62748412 energy(sigma->0) = -655.63258854
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.1875 0.5201
(the norm of the test charge is 1.0000)
1 -88.4280 2 -88.1803 3 -87.8962 4 -88.5401 5 -88.4704
6 -88.1892 7 -88.2431 8 -88.8523 9 -88.6821 10 -88.1671
11 -87.8823 12 -88.5608 13 -88.2999 14 -88.1782 15 -88.2850
16 -88.4307 17 -88.6937 18 -88.1817 19 -87.8994 20 -88.6404
21 -88.4353 22 -88.1932 23 -88.2097 24 -89.0080 25 -88.4569
26 -88.1702 27 -87.9014 28 -88.5856 29 -88.2731 30 -88.1685
31 -88.2724 32 -88.9219 33 -88.4298 34 -88.1766 35 -87.9153
36 -88.5153 37 -88.1229 38 -88.1873 39 -88.2172 40 -88.9197
41 -88.3897 42 -88.1712 43 -87.9212 44 -88.5011 45 -88.2511
46 -88.1591 47 -88.2410 48 -88.6845 49 -88.3763 50 -88.1691
51 -87.9199 52 -88.3895 53 -88.1355 54 -88.1454 55 -88.3144
56 -88.0484 57 -88.4680 58 -88.1690 59 -87.9089 60 -88.4822
61 -88.2348 62 -88.1504 63 -88.2394 64 -88.8657 65 -88.3896
66 -88.1792 67 -87.8898 68 -88.4611 69 -88.4261 70 -88.1712
71 -88.2132 72 -88.1254 73 -88.5080 74 -88.1418 75 -87.8874
76 -88.3760 77 -88.2368 78 -88.1749 79 -88.2702 80 -88.6036
81 -88.4565 82 -88.1666 83 -87.9019 84 -88.3532 85 -88.3481
86 -88.1392 87 -88.2145 88 -88.4240 89 -88.3844 90 -88.1608
91 -87.8936 92 -88.3881 93 -88.2192 94 -88.1577 95 -88.3059
96 -88.3945 97 -88.4598 98 -88.1820 99 -87.9210 100 -88.4966
101 -88.1075 102 -88.1860 103 -88.2355 104 -88.1608 105 -88.3550
106 -88.1721 107 -87.8963 108 -88.6922 109 -88.3344 110 -88.1513
111 -88.2420 112 -88.4714 113 -88.2442 114 -88.1659 115 -87.8995
116 -88.4816 117 -88.0527 118 -88.1658 119 -88.2586 120 -89.1791
121 -88.4680 122 -88.1831 123 -87.9234 124 -88.4991 125 -88.3102
126 -88.1835 127 -88.2412 128 -88.9206 129 -88.5987 130 -95.7725
131 -95.3500 132 -35.7976 133 -35.2644
E-fermi : 0.7407 XC(G=0): -5.9263 alpha+bet : -6.4405
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.4231 2.00000
2 -12.1379 2.00000
3 -10.9899 2.00000
4 -10.6184 2.00000
5 -10.4660 2.00000
6 -10.4607 2.00000
7 -10.3639 2.00000
8 -10.2791 2.00000
9 -10.1368 2.00000
10 -9.9809 2.00000
11 -9.9099 2.00000
12 -9.7959 2.00000
13 -9.7857 2.00000
14 -9.7702 2.00000
15 -9.7347 2.00000
16 -9.5899 2.00000
17 -9.3524 2.00000
18 -9.2695 2.00000
19 -9.2052 2.00000
20 -9.1790 2.00000
21 -9.1361 2.00000
22 -9.0740 2.00000
23 -9.0497 2.00000
24 -8.9148 2.00000
25 -8.8411 2.00000
26 -8.8103 2.00000
27 -8.7854 2.00000
28 -8.7004 2.00000
29 -8.6592 2.00000
30 -8.6307 2.00000
31 -8.6295 2.00000
32 -8.5971 2.00000
33 -8.5727 2.00000
34 -8.4762 2.00000
35 -8.4468 2.00000
36 -8.4082 2.00000
37 -8.3467 2.00000
38 -8.3040 2.00000
39 -8.2879 2.00000
40 -8.2836 2.00000
41 -8.2664 2.00000
42 -8.2443 2.00000
43 -8.1745 2.00000
44 -8.1173 2.00000
45 -8.0960 2.00000
46 -8.0857 2.00000
47 -8.0752 2.00000
48 -8.0584 2.00000
49 -8.0301 2.00000
50 -7.7632 2.00000
51 -7.7217 2.00000
52 -7.7003 2.00000
53 -7.6850 2.00000
54 -7.5873 2.00000
55 -7.5593 2.00000
56 -7.4530 2.00000
57 -7.4143 2.00000
58 -7.2616 2.00000
59 -7.1603 2.00000
60 -7.0589 2.00000
61 -7.0083 2.00000
62 -6.9710 2.00000
63 -6.9583 2.00000
64 -6.8549 2.00000
65 -6.8144 2.00000
66 -6.7860 2.00000
67 -6.6989 2.00000
68 -6.6496 2.00000
69 -6.4891 2.00000
70 -6.4213 2.00000
71 -6.4067 2.00000
72 -6.3536 2.00000
73 -6.1502 2.00000
74 -6.1222 2.00000
75 -6.0756 2.00000
76 -6.0466 2.00000
77 -6.0324 2.00000
78 -5.9895 2.00000
79 -5.9068 2.00000
80 -5.8510 2.00000
81 -5.7770 2.00000
82 -5.6728 2.00000
83 -5.6615 2.00000
84 -5.6102 2.00000
85 -5.6062 2.00000
86 -5.5813 2.00000
87 -5.5500 2.00000
88 -5.5497 2.00000
89 -5.4576 2.00000
90 -5.4383 2.00000
91 -5.4171 2.00000
92 -5.4056 2.00000
93 -5.3603 2.00000
94 -5.3048 2.00000
95 -5.2596 2.00000
96 -5.2332 2.00000
97 -5.1703 2.00000
98 -5.1230 2.00000
99 -5.0965 2.00000
100 -5.0909 2.00000
101 -5.0844 2.00000
102 -5.0482 2.00000
103 -4.8594 2.00000
104 -4.7899 2.00000
105 -4.6216 2.00000
106 -4.5605 2.00000
107 -4.4473 2.00000
108 -4.3187 2.00000
109 -4.2638 2.00000
110 -4.2532 2.00000
111 -4.2323 2.00000
112 -4.1841 2.00000
113 -4.1251 2.00000
114 -4.0570 2.00000
115 -4.0299 2.00000
116 -3.9220 2.00000
117 -3.8877 2.00000
118 -3.8863 2.00000
119 -3.7227 2.00000
120 -3.6940 2.00000
121 -3.5831 2.00000
122 -3.4976 2.00000
123 -3.3628 2.00000
124 -3.3341 2.00000
125 -3.3054 2.00000
126 -3.2355 2.00000
127 -3.1568 2.00000
128 -3.1230 2.00000
129 -3.1059 2.00000
130 -3.0821 2.00000
131 -3.0113 2.00000
132 -2.9805 2.00000
133 -2.9596 2.00000
134 -2.9513 2.00000
135 -2.9077 2.00000
136 -2.8743 2.00000
137 -2.8717 2.00000
138 -2.8581 2.00000
139 -2.8442 2.00000
140 -2.8260 2.00000
141 -2.8031 2.00000
142 -2.7899 2.00000
143 -2.7713 2.00000
144 -2.7331 2.00000
145 -2.7127 2.00000
146 -2.6826 2.00000
147 -2.6426 2.00000
148 -2.5617 2.00000
149 -2.5452 2.00000
150 -2.5188 2.00000
151 -2.5070 2.00000
152 -2.4840 2.00000
153 -2.4772 2.00000
154 -2.4683 2.00000
155 -2.4399 2.00000
156 -2.4090 2.00000
157 -2.3758 2.00000
158 -2.3540 2.00000
159 -2.3049 2.00000
160 -2.2750 2.00000
161 -2.2571 2.00000
162 -2.2369 2.00000
163 -2.2315 2.00000
164 -2.2161 2.00000
165 -2.1713 2.00000
166 -2.1549 2.00000
167 -2.1401 2.00000
168 -2.0932 2.00000
169 -2.0587 2.00000
170 -2.0349 2.00000
171 -2.0187 2.00000
172 -1.9852 2.00000
173 -1.9698 2.00000
174 -1.9558 2.00000
175 -1.9189 2.00000
176 -1.9048 2.00000
177 -1.8593 2.00000
178 -1.8472 2.00000
179 -1.8149 2.00000
180 -1.7908 2.00000
181 -1.7820 2.00000
182 -1.7665 2.00000
183 -1.7267 2.00000
184 -1.7115 2.00000
185 -1.6972 2.00000
186 -1.6699 2.00000
187 -1.5855 2.00000
188 -1.5415 2.00000
189 -1.5240 2.00000
190 -1.5048 2.00000
191 -1.4613 2.00000
192 -1.4543 2.00000
193 -1.4173 2.00000
194 -1.3902 2.00000
195 -1.3621 2.00000
196 -1.3433 2.00000
197 -1.3196 2.00000
198 -1.3039 2.00000
199 -1.2797 2.00000
200 -1.2686 2.00000
201 -1.2295 2.00000
202 -1.2065 2.00000
203 -1.1976 2.00000
204 -1.1668 2.00000
205 -1.1507 2.00000
206 -1.1083 2.00000
207 -1.0798 2.00000
208 -1.0588 2.00000
209 -1.0474 2.00000
210 -1.0188 2.00000
211 -0.9711 2.00000
212 -0.9516 2.00000
213 -0.9487 2.00000
214 -0.9003 2.00000
215 -0.8799 2.00000
216 -0.8431 2.00000
217 -0.7913 2.00000
218 -0.7628 2.00000
219 -0.7076 2.00000
220 -0.6984 2.00000
221 -0.6828 2.00000
222 -0.6240 2.00000
223 -0.6143 2.00000
224 -0.6002 2.00000
225 -0.5717 2.00000
226 -0.5207 2.00000
227 -0.4526 2.00000
228 -0.3762 2.00000
229 -0.3351 2.00000
230 -0.3254 2.00000
231 -0.3016 2.00000
232 -0.2834 2.00000
233 -0.1456 2.00000
234 -0.1283 2.00000
235 -0.1099 2.00000
236 -0.0540 2.00000
237 -0.0341 2.00000
238 -0.0321 2.00000
239 0.0218 2.00000
240 0.0669 2.00002
241 0.0801 2.00003
242 0.1416 2.00019
243 0.1535 2.00027
244 0.1625 2.00034
245 0.1692 2.00041
246 0.1806 2.00055
247 0.2377 2.00217
248 0.2526 2.00301
249 0.2616 2.00365
250 0.3552 2.02006
251 0.4071 2.03994
252 0.4703 2.06673
253 0.4880 2.07048
254 0.4959 2.07092
255 0.5024 2.07056
256 0.5560 2.03044
257 0.5729 1.99873
258 0.5889 1.95769
259 0.5965 1.93386
260 0.6096 1.88672
261 0.6168 1.85727
262 0.6246 1.82189
263 0.6313 1.78946
264 0.6442 1.72050
265 0.6611 1.61833
266 0.6749 1.52464
267 0.7150 1.21501
268 0.8304 0.31861
269 0.8752 0.09999
270 0.9284 -0.03509
271 0.9501 -0.05868
272 1.1114 -0.02492
273 1.2303 -0.00291
274 1.2864 -0.00078
275 1.3772 -0.00006
276 1.4636 -0.00000
277 1.4951 -0.00000
278 1.5082 -0.00000
279 1.5422 -0.00000
280 1.5519 -0.00000
281 1.6097 -0.00000
282 1.6354 -0.00000
283 1.6392 -0.00000
284 1.6680 -0.00000
285 1.6729 -0.00000
286 1.7119 -0.00000
287 1.9028 -0.00000
288 1.9784 -0.00000
289 2.1108 -0.00000
290 2.3207 -0.00000
291 2.3400 -0.00000
292 2.3834 -0.00000
293 2.4208 -0.00000
294 2.4379 -0.00000
295 2.4536 -0.00000
296 2.4742 -0.00000
297 2.4975 -0.00000
298 2.5274 -0.00000
299 2.5514 -0.00000
300 2.5735 -0.00000
301 2.6022 -0.00000
302 2.7511 -0.00000
303 2.7711 -0.00000
304 2.7956 -0.00000
305 2.8160 -0.00000
306 2.8464 -0.00000
307 2.9227 -0.00000
308 2.9597 -0.00000
309 2.9734 -0.00000
310 3.0188 -0.00000
311 3.0229 -0.00000
312 3.0451 -0.00000
313 3.0736 -0.00000
314 3.1036 -0.00000
315 3.1305 -0.00000
316 3.1360 -0.00000
317 3.1490 -0.00000
318 3.1888 -0.00000
319 3.1919 -0.00000
320 3.2086 -0.00000
321 3.2275 -0.00000
322 3.2419 -0.00000
323 3.2671 -0.00000
324 3.2830 -0.00000
325 3.3033 -0.00000
326 3.3154 -0.00000
327 3.3579 -0.00000
328 3.3785 -0.00000
329 3.3879 -0.00000
330 3.3971 -0.00000
331 3.4185 -0.00000
332 3.4615 -0.00000
333 3.4780 -0.00000
334 3.5259 -0.00000
335 3.5473 -0.00000
336 3.5600 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.022 26.542 -0.002 -0.000 0.001 -0.004 -0.001 0.003
26.542 37.041 -0.003 -0.001 0.002 -0.005 -0.001 0.004
-0.002 -0.003 4.268 -0.000 -0.000 7.958 -0.000 -0.000
-0.000 -0.001 -0.000 4.269 0.000 -0.000 7.959 0.000
0.001 0.002 -0.000 0.000 4.269 -0.000 0.000 7.959
-0.004 -0.005 7.958 -0.000 -0.000 14.847 -0.000 -0.001
-0.001 -0.001 -0.000 7.959 0.000 -0.000 14.850 0.001
0.003 0.004 -0.000 0.000 7.959 -0.001 0.001 14.849
total augmentation occupancy for first ion, spin component: 1
5.831 -2.239 -0.019 0.053 0.001 0.010 -0.026 0.001
-2.239 0.991 0.048 -0.043 -0.022 -0.017 0.019 0.005
-0.019 0.048 3.291 -0.168 0.059 -0.792 0.050 -0.016
0.053 -0.043 -0.168 3.160 -0.034 0.051 -0.769 0.007
0.001 -0.022 0.059 -0.034 3.129 -0.016 0.008 -0.751
0.010 -0.017 -0.792 0.051 -0.016 0.200 -0.016 0.004
-0.026 0.019 0.050 -0.769 0.008 -0.016 0.195 -0.001
0.001 0.005 -0.016 0.007 -0.751 0.004 -0.001 0.188
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.2947: real time 0.2983
FORLOC: cpu time 1.3251: real time 1.3285
FORNL : cpu time 0.9376: real time 0.9424
STRESS: cpu time 2.6391: real time 2.6816
FORCOR: cpu time 2.8476: real time 2.8569
FORHAR: cpu time 1.5662: real time 1.5640
MIXING: cpu time 0.2407: real time 0.2404
OFIELD: cpu time 0.0004: real time 0.0004
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 121.96320 121.96320 121.96320
Ewald 33424.02126 34164.99433-43211.04923 -24.10179 30.95739 78.77413
Hartree 36786.62583 37009.77231-35691.34657 -30.09532 7.23855 50.56837
E(xc) -1671.40862 -1673.90863 -1671.37676 -0.12109 0.13157 0.34021
Local -76838.73312-77908.09464 72283.19211 52.86602 -33.39525 -125.18804
n-local 5281.36596 5390.03793 5242.67611 3.19376 -0.02750 -2.91296
augment -832.34884 -851.85328 -831.50736 -0.44113 0.88496 0.88766
Kinetic 3703.23732 3777.10386 3746.13372 -0.81779 -7.09981 -2.99611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.2770131 30.0150839 -11.3147890 0.4826635 -1.3100816 -0.5267459
in kB -8.2269443 9.7690508 -3.6826400 0.1570932 -0.4263941 -0.1714407
external PRESSURE = -0.7135112 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.249E+01 -.108E+02 -.127E+03 0.191E+01 0.116E+02 0.128E+03 0.577E+00 -.819E+00 -.904E-01 -.163E-04 -.137E-04 -.105E-04
0.135E+01 -.760E+00 0.145E+03 -.142E+01 0.805E+00 -.145E+03 -.431E-01 -.329E-01 -.228E+00 -.141E-04 -.133E-03 -.219E-03
-.497E+00 -.594E+00 0.231E+03 0.514E+00 0.576E+00 -.231E+03 0.786E-02 -.357E-01 0.528E+00 0.372E-04 -.233E-03 -.221E-03
-.737E+00 -.127E+01 -.237E+03 0.751E+00 0.106E+01 0.236E+03 -.177E-01 0.156E+00 0.119E+01 -.161E-04 -.211E-04 0.527E-04
-.185E+01 -.324E+01 -.385E+02 0.190E+01 0.327E+01 0.376E+02 0.760E-03 -.173E-01 0.919E+00 0.614E-05 -.207E-04 -.947E-04
0.499E+01 -.229E+01 0.542E+02 -.433E+01 0.223E+01 -.547E+02 -.977E+00 0.339E-01 0.469E+00 -.621E-05 -.592E-04 -.211E-03
-.787E+00 -.145E+01 0.308E+03 0.769E+00 0.144E+01 -.310E+03 0.114E-01 0.607E-02 0.167E+01 0.217E-03 0.273E-04 -.324E-03
-.250E+02 -.505E+01 -.291E+03 0.232E+02 0.525E+01 0.290E+03 0.178E+01 -.180E+00 0.106E+01 0.272E-05 -.204E-04 0.384E-04
-.248E+01 0.464E+01 -.152E+03 0.270E+01 -.430E+01 0.151E+03 -.178E+00 -.328E+00 0.147E+01 -.217E-04 0.461E-04 0.304E-04
0.118E+01 0.135E+01 0.145E+03 -.128E+01 -.139E+01 -.145E+03 0.978E-01 0.470E-01 -.308E+00 -.845E-04 -.487E-04 -.235E-04
-.698E+00 0.134E+01 0.230E+03 0.730E+00 -.129E+01 -.231E+03 0.922E-02 -.640E-01 0.668E+00 -.186E-03 -.108E-04 -.758E-04
0.395E+02 0.500E+01 -.234E+03 -.377E+02 -.496E+01 0.234E+03 -.182E+01 0.364E-01 0.581E+00 -.257E-04 0.649E-04 0.407E-04
-.197E+01 -.497E+01 -.410E+02 0.166E+01 0.351E+01 0.409E+02 0.284E+00 0.152E+01 0.219E+00 -.442E-04 0.712E-05 -.487E-04
0.329E+01 0.301E+00 0.530E+02 -.299E+01 -.308E+00 -.535E+02 -.338E+00 0.611E-01 0.606E+00 -.269E-04 -.792E-04 -.890E-04
-.868E+00 0.651E+00 0.308E+03 0.741E+00 -.673E+00 -.310E+03 0.971E-01 0.415E-01 0.181E+01 -.603E-04 -.166E-03 -.245E-03
0.276E+02 0.865E+01 -.316E+03 -.267E+02 -.878E+01 0.314E+03 -.108E+01 0.178E+00 0.189E+01 0.951E-06 0.796E-05 0.678E-04
-.841E+01 0.278E+01 -.145E+03 0.808E+01 -.307E+01 0.143E+03 0.400E+00 0.299E+00 0.191E+01 -.970E-07 -.109E-05 0.569E-04
0.115E+01 0.998E+00 0.146E+03 -.121E+01 -.985E+00 -.146E+03 0.614E-01 -.792E-02 -.297E+00 0.178E-04 0.143E-03 -.795E-04
-.999E+00 0.674E+00 0.231E+03 0.978E+00 -.737E+00 -.232E+03 0.138E-01 0.104E+00 0.582E+00 -.124E-04 0.180E-04 -.411E-04
0.417E+02 0.204E+01 -.230E+03 -.397E+02 -.215E+01 0.230E+03 -.192E+01 0.683E-01 0.271E+00 -.942E-05 0.576E-05 0.306E-04
-.319E+01 0.485E+01 -.420E+02 0.323E+01 -.476E+01 0.420E+02 -.239E-01 -.115E+00 0.154E+00 -.500E-04 0.129E-04 -.104E-04
0.572E+01 0.225E+01 0.545E+02 -.505E+01 -.227E+01 -.551E+02 -.847E+00 -.205E-01 0.624E+00 -.700E-04 0.534E-04 -.539E-05
-.109E+01 0.152E+01 0.307E+03 0.111E+01 -.148E+01 -.309E+03 -.568E-01 -.460E-01 0.207E+01 -.174E-03 -.287E-04 -.116E-03
0.356E+02 0.724E+01 -.279E+03 -.341E+02 -.754E+01 0.279E+03 -.153E+01 0.294E+00 -.365E-01 -.188E-04 0.393E-04 0.176E-05
-.523E+01 0.429E+01 -.124E+03 0.457E+01 -.517E+01 0.124E+03 0.730E+00 0.863E+00 0.415E-01 0.113E-04 -.255E-04 0.604E-05
0.127E+01 -.147E+01 0.146E+03 -.137E+01 0.151E+01 -.146E+03 -.104E-01 -.710E-01 -.256E+00 0.894E-04 0.376E-04 -.273E-03
-.749E+00 -.137E+01 0.231E+03 0.754E+00 0.144E+01 -.232E+03 -.109E-01 -.340E-01 0.447E+00 0.214E-03 0.226E-03 -.188E-03
0.136E+01 -.469E+01 -.234E+03 -.160E+01 0.505E+01 0.233E+03 0.236E+00 -.340E+00 0.105E+01 0.183E-04 -.524E-04 0.143E-04
-.392E+01 0.352E+01 -.348E+02 0.371E+01 -.229E+01 0.349E+02 0.216E+00 -.122E+01 -.420E-01 0.809E-05 0.722E-06 -.240E-04
0.268E+01 -.687E+00 0.559E+02 -.246E+01 0.709E+00 -.564E+02 -.236E+00 -.145E-01 0.425E+00 0.465E-04 0.848E-04 -.144E-03
-.105E+01 -.702E+00 0.307E+03 0.110E+01 0.712E+00 -.309E+03 -.133E-01 -.273E-01 0.155E+01 0.258E-03 0.166E-03 -.124E-03
0.329E+02 -.106E+02 -.298E+03 -.330E+02 0.106E+02 0.297E+03 0.184E+00 0.661E-02 0.146E+01 -.950E-05 -.183E-04 -.642E-04
0.298E+01 0.636E+01 -.133E+03 -.317E+01 -.697E+01 0.132E+03 0.183E+00 0.604E+00 0.592E+00 0.182E-04 -.223E-04 0.987E-05
0.271E+00 -.859E+00 0.146E+03 -.142E+00 0.933E+00 -.146E+03 -.382E-01 -.350E-01 -.244E+00 -.586E-04 -.648E-04 -.148E-03
0.847E+00 -.822E+00 0.232E+03 -.837E+00 0.720E+00 -.232E+03 -.194E-01 0.729E-01 0.668E+00 -.672E-04 -.141E-03 -.243E-03
0.595E+01 -.351E+01 -.236E+03 -.586E+01 0.353E+01 0.235E+03 -.551E-01 -.740E-01 0.111E+01 0.170E-04 0.418E-05 0.523E-04
0.274E+01 -.179E+01 -.326E+02 -.278E+01 0.251E+01 0.333E+02 0.294E-01 -.722E+00 -.784E+00 -.107E-04 -.665E-04 -.101E-03
-.228E+01 -.289E+01 0.563E+02 0.161E+01 0.286E+01 -.567E+02 0.985E+00 -.160E-01 0.397E+00 -.472E-04 -.461E-04 -.141E-03
0.945E+00 -.151E+01 0.308E+03 -.981E+00 0.150E+01 -.310E+03 0.596E-01 0.781E-02 0.196E+01 -.158E-03 -.863E-04 -.313E-03
0.323E+02 -.226E+02 -.280E+03 -.302E+02 0.221E+02 0.279E+03 -.208E+01 0.476E+00 0.119E+01 -.332E-04 -.814E-05 0.200E-04
0.356E+01 0.678E+01 -.107E+03 -.313E+01 -.701E+01 0.107E+03 -.447E+00 0.236E+00 -.791E-01 0.264E-04 0.298E-04 0.492E-04
0.474E+00 0.173E+01 0.147E+03 -.397E+00 -.168E+01 -.146E+03 -.847E-01 -.449E-01 -.377E+00 0.161E-03 -.127E-04 -.491E-04
0.899E+00 0.117E+01 0.232E+03 -.884E+00 -.136E+01 -.232E+03 -.211E-01 0.166E+00 0.367E+00 0.362E-04 -.240E-03 -.671E-04
-.288E+02 0.959E+01 -.228E+03 0.274E+02 -.958E+01 0.227E+03 0.155E+01 0.785E-01 0.441E+00 0.564E-04 0.220E-04 0.535E-04
0.237E+01 0.491E+01 -.339E+02 -.231E+01 -.405E+01 0.336E+02 -.694E-01 -.873E+00 0.285E+00 0.145E-04 -.173E-04 -.322E-04
-.394E+00 0.758E+00 0.548E+02 0.282E+00 -.806E+00 -.552E+02 0.648E-01 0.295E-01 0.457E+00 0.341E-04 -.254E-04 -.800E-04
0.656E+00 0.544E+00 0.308E+03 -.746E+00 -.511E+00 -.310E+03 0.135E+00 -.132E-01 0.198E+01 -.151E-04 -.245E-03 -.368E-03
-.249E+02 0.118E+02 -.301E+03 0.232E+02 -.108E+02 0.298E+03 0.173E+01 -.978E+00 0.275E+01 0.610E-04 0.251E-04 0.508E-04
0.801E+01 0.313E+00 -.103E+03 -.654E+01 0.128E+00 0.103E+03 -.148E+01 -.472E+00 0.329E+00 -.106E-04 0.293E-04 0.420E-04
0.872E+00 0.102E+01 0.148E+03 -.828E+00 -.106E+01 -.148E+03 -.344E-01 0.192E-01 -.415E+00 0.165E-04 0.708E-04 -.665E-04
0.117E+01 0.836E+00 0.232E+03 -.112E+01 -.653E+00 -.233E+03 -.603E-01 -.165E+00 0.402E+00 -.706E-05 0.467E-03 -.105E-03
-.145E+02 0.111E+02 -.206E+03 0.131E+02 -.111E+02 0.206E+03 0.135E+01 -.134E+00 0.377E+00 0.371E-04 -.558E-05 0.342E-04
0.443E+01 0.329E+01 -.265E+02 -.431E+01 -.357E+01 0.266E+02 -.115E+00 0.296E+00 -.170E+00 0.188E-04 0.462E-04 0.342E-04
-.313E+01 0.312E+01 0.580E+02 0.237E+01 -.305E+01 -.583E+02 0.103E+01 -.178E-01 0.347E+00 0.119E-03 0.391E-04 -.315E-04
0.964E+00 0.149E+01 0.308E+03 -.956E+00 -.152E+01 -.310E+03 -.102E-01 0.369E-01 0.162E+01 0.375E-04 0.847E-04 -.147E-03
-.138E+02 0.204E+02 -.314E+03 0.143E+02 -.202E+02 0.315E+03 -.552E+00 -.158E+00 -.164E+01 0.436E-04 -.121E-05 0.685E-05
0.639E+01 -.145E+02 -.129E+03 -.636E+01 0.148E+02 0.128E+03 -.395E-01 -.379E+00 0.820E+00 -.798E-05 -.406E-04 0.271E-05
0.668E+00 -.179E+01 0.148E+03 -.539E+00 0.178E+01 -.147E+03 -.845E-02 -.168E-01 -.330E+00 -.202E-03 0.595E-05 -.166E-03
0.108E+01 -.122E+01 0.232E+03 -.107E+01 0.128E+01 -.233E+03 -.194E-01 -.436E-01 0.678E+00 -.107E-03 -.896E-04 -.281E-03
0.190E+02 -.159E+02 -.214E+03 -.187E+02 0.159E+02 0.213E+03 -.264E+00 -.290E-01 0.488E+00 -.243E-04 -.183E-04 0.229E-04
0.488E+01 -.567E+01 -.281E+02 -.478E+01 0.465E+01 0.280E+02 -.124E+00 0.102E+01 0.621E-01 -.390E-05 0.356E-04 -.523E-04
0.565E+00 -.115E+01 0.596E+02 -.698E+00 0.118E+01 -.600E+02 0.129E+00 -.263E-01 0.340E+00 -.649E-04 0.318E-04 -.107E-03
0.127E+01 -.555E+00 0.307E+03 -.121E+01 0.532E+00 -.309E+03 -.494E-01 0.910E-02 0.193E+01 -.127E-03 0.250E-03 -.200E-03
0.177E+02 -.128E+02 -.279E+03 -.180E+02 0.120E+02 0.275E+03 0.307E+00 0.757E+00 0.390E+01 0.631E-06 -.169E-04 -.215E-04
0.203E+01 -.137E+02 -.124E+03 -.160E+01 0.144E+02 0.124E+03 -.440E+00 -.646E+00 -.598E-01 -.192E-05 0.140E-04 0.117E-04
0.137E+00 -.138E+01 0.146E+03 -.236E+00 0.130E+01 -.146E+03 0.462E-01 0.927E-01 -.148E+00 0.388E-04 0.949E-04 -.856E-04
0.445E+00 -.902E+00 0.231E+03 -.486E+00 0.788E+00 -.232E+03 0.474E-01 0.447E-01 0.604E+00 -.418E-04 -.433E-04 -.118E-03
0.286E+01 -.659E+01 -.229E+03 -.307E+01 0.669E+01 0.228E+03 0.252E+00 -.114E+00 0.655E+00 -.161E-05 0.195E-04 0.490E-04
0.198E+01 -.522E+01 -.328E+02 -.192E+01 0.531E+01 0.320E+02 -.696E-01 -.859E-01 0.788E+00 -.185E-04 -.685E-05 -.401E-04
0.292E+01 -.342E+01 0.577E+02 -.229E+01 0.342E+01 -.580E+02 -.812E+00 -.496E-01 0.369E+00 -.181E-04 0.460E-04 -.340E-04
0.840E+00 -.193E+01 0.307E+03 -.765E+00 0.191E+01 -.309E+03 -.797E-01 0.335E-01 0.167E+01 -.219E-03 0.145E-03 -.156E-03
-.161E+02 -.304E+02 -.308E+03 0.163E+02 0.302E+02 0.309E+03 -.224E+00 0.990E-01 -.761E+00 0.274E-04 -.360E-05 0.304E-04
0.420E+01 0.102E+02 -.143E+03 -.410E+01 -.985E+01 0.142E+03 -.152E+00 -.409E+00 0.108E+01 0.194E-04 0.501E-04 0.428E-04
0.499E+00 0.240E+01 0.147E+03 -.530E+00 -.240E+01 -.146E+03 0.223E-01 0.619E-02 -.325E+00 0.139E-03 0.693E-04 -.197E-03
0.653E+00 0.164E+01 0.231E+03 -.666E+00 -.154E+01 -.232E+03 0.340E-01 -.979E-01 0.648E+00 0.184E-03 0.149E-03 -.109E-03
0.365E+02 0.154E+02 -.216E+03 -.348E+02 -.154E+02 0.216E+03 -.179E+01 -.181E-01 0.297E+00 -.530E-04 0.812E-04 0.620E-04
0.134E+01 -.283E+01 -.375E+02 -.119E+01 0.172E+01 0.377E+02 -.151E+00 0.109E+01 -.165E+00 0.361E-04 0.374E-04 -.331E-04
-.859E+00 0.152E+01 0.548E+02 0.581E+00 -.138E+01 -.553E+02 0.489E+00 -.336E-01 0.770E+00 0.531E-04 0.882E-04 -.151E-03
0.640E+00 0.651E+00 0.308E+03 -.716E+00 -.632E+00 -.310E+03 0.201E-01 -.741E-02 0.161E+01 0.577E-04 0.218E-04 -.230E-03
0.285E+02 0.918E+01 -.292E+03 -.269E+02 -.955E+01 0.289E+03 -.159E+01 0.356E+00 0.247E+01 -.411E-04 0.159E-04 0.377E-04
0.565E+01 0.595E+01 -.128E+03 -.569E+01 -.626E+01 0.128E+03 0.403E-01 0.346E+00 0.827E+00 0.125E-04 -.406E-04 0.376E-04
0.692E+00 0.841E+00 0.149E+03 -.766E+00 -.898E+00 -.149E+03 0.838E-01 0.134E-01 -.328E+00 0.526E-04 -.175E-03 -.508E-04
0.922E+00 0.805E+00 0.232E+03 -.918E+00 -.921E+00 -.232E+03 0.972E-02 0.144E+00 0.543E+00 0.168E-04 -.236E-03 0.256E-04
0.308E+02 0.915E+01 -.189E+03 -.294E+02 -.920E+01 0.189E+03 -.146E+01 0.297E-01 0.375E+00 -.329E-04 -.718E-04 0.499E-04
0.214E+01 0.568E+01 -.346E+02 -.220E+01 -.564E+01 0.348E+02 0.340E-01 -.640E-01 -.173E+00 0.527E-04 0.670E-05 -.310E-04
0.573E+01 0.401E+01 0.595E+02 -.493E+01 -.400E+01 -.599E+02 -.106E+01 -.214E-01 0.367E+00 0.300E-04 -.410E-04 -.159E-03
0.105E+01 0.196E+01 0.306E+03 -.106E+01 -.194E+01 -.308E+03 0.461E-01 -.414E-01 0.204E+01 0.173E-03 -.151E-03 -.360E-04
0.310E+02 0.309E+02 -.257E+03 -.314E+02 -.307E+02 0.258E+03 0.256E+00 -.179E+00 -.112E+01 -.864E-04 0.702E-05 0.189E-04
0.404E+01 -.161E+01 -.108E+03 -.333E+01 0.741E+00 0.108E+03 -.693E+00 0.872E+00 0.313E-02 -.274E-04 -.224E-04 0.644E-05
0.333E+00 -.202E+01 0.148E+03 -.463E+00 0.205E+01 -.148E+03 0.183E-01 -.530E-01 -.330E+00 -.551E-04 0.103E-04 0.558E-04
0.772E+00 -.148E+01 0.232E+03 -.727E+00 0.167E+01 -.232E+03 -.144E-01 -.123E+00 0.430E+00 -.214E-03 0.132E-03 0.146E-04
-.364E+01 -.191E+02 -.201E+03 0.347E+01 0.189E+02 0.200E+03 0.183E+00 0.234E+00 0.377E+00 0.209E-04 -.264E-04 0.396E-04
0.274E+01 0.294E+01 -.261E+02 -.263E+01 -.181E+01 0.264E+02 -.105E+00 -.109E+01 -.330E+00 -.905E-05 -.394E-04 -.172E-04
0.838E+00 -.162E+01 0.614E+02 -.860E+00 0.162E+01 -.618E+02 0.267E-01 0.497E-01 0.451E+00 0.268E-05 -.926E-04 -.145E-04
0.879E+00 -.640E+00 0.306E+03 -.107E+01 0.660E+00 -.308E+03 0.111E+00 -.354E-01 0.149E+01 -.253E-03 -.169E-04 0.127E-03
0.223E+01 -.131E+02 -.244E+03 -.300E+01 0.138E+02 0.244E+03 0.756E+00 -.628E+00 -.120E-01 0.384E-05 -.178E-04 0.855E-06
-.327E+01 0.377E+01 -.128E+03 0.326E+01 -.461E+01 0.127E+03 -.846E-02 0.849E+00 0.693E+00 0.209E-05 -.161E-04 -.453E-06
-.174E+01 -.113E+01 0.145E+03 0.182E+01 0.107E+01 -.145E+03 0.289E-01 0.917E-01 -.416E+00 0.347E-04 0.336E-04 -.152E-03
-.819E+00 -.919E+00 0.231E+03 0.806E+00 0.897E+00 -.232E+03 -.822E-02 0.115E-01 0.620E+00 0.708E-04 0.281E-03 -.107E-03
-.734E+01 -.274E+01 -.231E+03 0.749E+01 0.283E+01 0.230E+03 -.160E+00 0.398E-01 0.890E+00 -.863E-06 -.123E-04 0.605E-04
-.238E+01 -.481E+01 -.278E+02 0.237E+01 0.531E+01 0.287E+02 -.854E-02 -.478E+00 -.852E+00 0.212E-04 0.891E-05 -.283E-04
-.620E+01 -.294E+01 0.558E+02 0.542E+01 0.285E+01 -.561E+02 0.105E+01 0.102E+00 0.365E+00 0.719E-04 0.319E-04 -.101E-03
-.940E+00 -.186E+01 0.307E+03 0.976E+00 0.185E+01 -.309E+03 -.337E-01 0.179E-01 0.188E+01 0.156E-03 0.246E-03 -.797E-04
0.658E+01 -.902E+01 -.319E+03 -.706E+01 0.924E+01 0.321E+03 0.510E+00 -.144E+00 -.113E+01 -.346E-04 -.875E-06 0.549E-04
-.831E+01 0.747E+01 -.105E+03 0.746E+01 -.725E+01 0.105E+03 0.795E+00 -.285E+00 0.203E+00 -.208E-04 0.648E-04 -.409E-04
-.226E+01 0.202E+01 0.146E+03 0.224E+01 -.209E+01 -.145E+03 0.334E-01 0.800E-01 -.408E+00 -.213E-03 0.189E-04 -.170E-03
-.853E+00 0.190E+01 0.231E+03 0.816E+00 -.196E+01 -.232E+03 0.263E-01 0.731E-01 0.533E+00 -.350E-04 0.645E-04 -.203E-03
-.462E+02 0.819E+01 -.233E+03 0.445E+02 -.953E+01 0.232E+03 0.187E+01 0.101E+01 0.995E+00 0.280E-04 0.473E-04 0.240E-04
-.137E+01 0.476E+01 -.336E+02 0.154E+01 -.443E+01 0.332E+02 -.132E+00 -.321E+00 0.456E+00 -.606E-05 0.423E-04 -.127E-03
-.220E+01 0.122E+01 0.542E+02 0.218E+01 -.119E+01 -.545E+02 -.105E+00 -.594E-01 0.435E+00 -.593E-04 0.332E-04 -.167E-03
-.646E+00 0.827E+00 0.307E+03 0.720E+00 -.817E+00 -.309E+03 -.788E-01 0.225E-01 0.199E+01 0.166E-04 0.150E-03 -.191E-03
-.340E+02 0.937E+01 -.299E+03 0.326E+02 -.993E+01 0.296E+03 0.142E+01 0.567E+00 0.254E+01 0.184E-04 -.929E-05 0.519E-04
-.557E+01 0.404E+01 -.899E+02 0.494E+01 -.404E+01 0.896E+02 0.568E+00 0.477E-01 0.235E+00 -.653E-05 -.313E-04 -.350E-05
-.279E+01 0.732E+00 0.148E+03 0.281E+01 -.808E+00 -.147E+03 -.258E-01 0.520E-01 -.303E+00 -.863E-04 -.984E-04 -.624E-04
-.109E+01 0.629E+00 0.232E+03 0.106E+01 -.550E+00 -.232E+03 0.499E-01 -.823E-01 0.515E+00 0.243E-05 -.368E-03 -.971E-06
-.548E+02 0.434E+01 -.201E+03 0.527E+02 -.361E+01 0.201E+03 0.213E+01 -.637E+00 -.966E-01 0.185E-04 0.350E-05 0.203E-04
-.291E+01 0.643E+01 -.201E+02 0.286E+01 -.668E+01 0.205E+02 0.176E-01 0.250E+00 -.360E+00 -.219E-04 -.615E-05 -.103E-03
-.935E+01 0.326E+01 0.570E+02 0.831E+01 -.320E+01 -.575E+02 0.138E+01 -.456E-01 0.391E+00 -.782E-04 -.295E-04 -.130E-03
-.905E+00 0.188E+01 0.307E+03 0.907E+00 -.189E+01 -.308E+03 -.536E-02 0.506E-02 0.155E+01 -.345E-04 -.242E-03 0.275E-04
-.476E+02 0.343E+02 -.258E+03 0.452E+02 -.342E+02 0.254E+03 0.220E+01 -.170E-01 0.483E+01 -.396E-04 -.368E-05 -.101E-03
-.674E+01 -.156E+02 -.120E+03 0.595E+01 0.164E+02 0.119E+03 0.787E+00 -.857E+00 0.628E+00 0.198E-04 -.197E-04 0.334E-04
-.228E+01 -.183E+01 0.147E+03 0.238E+01 0.185E+01 -.147E+03 0.105E-01 -.327E-01 -.262E+00 0.167E-03 0.450E-04 -.450E-04
-.107E+01 -.163E+01 0.232E+03 0.105E+01 0.163E+01 -.232E+03 0.234E-01 -.125E-02 0.619E+00 0.108E-03 0.221E-04 0.915E-04
-.139E+02 -.111E+02 -.223E+03 0.143E+02 0.107E+02 0.223E+03 -.426E+00 0.395E+00 0.461E+00 -.165E-04 -.459E-04 0.539E-04
-.391E+01 -.854E+01 -.232E+02 0.379E+01 0.732E+01 0.228E+02 0.132E+00 0.122E+01 0.336E+00 0.833E-05 -.474E-04 -.226E-04
-.351E+01 -.145E+01 0.585E+02 0.356E+01 0.142E+01 -.589E+02 -.168E+00 0.487E-01 0.452E+00 0.131E-04 -.339E-04 -.486E-04
-.130E+01 -.903E+00 0.306E+03 0.119E+01 0.865E+00 -.308E+03 0.126E+00 0.507E-02 0.203E+01 0.120E-03 -.153E-03 0.149E-03
-.440E+02 -.189E+02 -.262E+03 0.443E+02 0.193E+02 0.261E+03 -.328E+00 -.381E+00 0.894E+00 0.270E-04 0.981E-05 -.463E-06
-.241E+02 -.419E+01 -.267E+03 0.267E+02 0.282E+01 0.269E+03 -.275E+01 0.143E+01 -.162E+01 -.684E-05 0.905E-04 -.193E-03
0.640E+02 0.164E+01 -.441E+03 -.657E+02 -.346E+01 0.443E+03 0.156E+01 0.179E+01 -.225E+01 -.697E-04 -.325E-04 -.223E-03
-.621E+02 0.110E+02 -.457E+03 0.617E+02 -.958E+01 0.460E+03 0.822E+00 -.171E+01 -.317E+01 -.631E-04 -.453E-04 -.369E-03
0.163E+02 0.117E+02 -.864E+02 -.173E+02 -.117E+02 0.892E+02 0.981E+00 0.791E-01 -.274E+01 -.593E-05 0.289E-05 -.786E-04
-.808E+01 -.294E+02 -.658E+02 0.832E+01 0.318E+02 0.661E+02 -.338E+00 -.257E+01 -.403E+00 0.335E-05 0.155E-06 -.380E-04
-----------------------------------------------------------------------------------------------
-.331E+01 -.220E+00 -.665E+02 -.441E-12 -.199E-12 0.810E-12 0.337E+01 0.229E+00 0.665E+02 -.209E-03 0.798E-05 -.770E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95958 2.01763 12.49315 -0.003817 -0.000381 0.023070
2.88244 1.92760 8.40027 -0.123296 0.012581 0.014801
0.96231 1.92760 7.02768 0.025200 -0.053632 -0.051046
2.89248 1.95115 13.87574 -0.004120 -0.048906 -0.034595
0.96397 0.00358 11.18236 0.049178 0.005790 0.004631
2.88244 0.00747 9.75698 -0.313225 -0.024309 0.009267
0.96231 0.00747 5.65408 -0.006704 -0.007821 0.050162
1.91183 0.00180 14.71270 -0.011767 0.016369 0.003911
0.93234 5.79216 12.63801 0.046720 0.012704 0.056448
2.88244 5.76787 8.40027 -0.000689 0.012415 0.016852
0.96231 5.76787 7.02768 0.040185 -0.014967 0.001266
2.96526 5.69946 13.89010 -0.037757 0.071009 -0.038119
0.95217 3.91978 11.13311 -0.032360 0.054998 0.080510
2.88244 3.84774 9.75698 -0.043411 0.054917 0.066205
0.96231 3.84774 5.65408 -0.029937 0.018728 0.060706
3.66401 3.80931 15.06430 -0.109099 0.050670 0.089018
0.95272 9.58971 12.57420 0.072131 0.014071 -0.028180
2.88244 9.60814 8.40027 -0.000962 0.005111 0.000658
0.96231 9.60814 7.02768 -0.007532 0.040109 -0.045034
2.95765 9.64647 13.87643 0.027054 -0.035504 0.028049
0.96821 7.67538 11.18195 0.016494 -0.030737 0.096156
2.88244 7.68801 9.75698 -0.176741 -0.040485 0.061521
0.96231 7.68801 5.65408 -0.044013 -0.004454 -0.042311
3.97081 7.67529 14.60451 0.001204 -0.000043 -0.003876
0.94860 13.34013 12.47646 0.063658 -0.009926 -0.000661
2.88244 13.44841 8.40027 -0.117580 -0.035833 -0.007279
0.96231 13.44841 7.02768 -0.006224 0.042114 -0.099160
2.87639 13.41207 13.86560 0.001144 0.028232 0.036420
0.95669 11.45385 11.11185 -0.001425 0.009007 0.015636
2.88244 11.52828 9.75698 -0.014948 0.007676 -0.060620
0.96231 11.52828 5.65408 0.034339 -0.016789 0.150891
3.80019 11.53966 14.93534 0.005027 0.018757 -0.032256
4.79734 1.82864 12.48401 -0.000891 -0.004314 0.045813
6.72271 1.92760 8.40027 0.089888 0.039202 -0.007497
4.80258 1.92760 7.02768 -0.009565 -0.029218 0.018100
6.73149 1.90940 13.84576 0.037677 -0.057277 -0.037464
4.80244 15.35121 11.06169 -0.009894 -0.005448 -0.020035
6.72271 0.00747 9.75698 0.306568 -0.049114 -0.030967
4.80258 0.00747 5.65408 0.022652 0.003329 -0.019008
7.72367 15.32247 14.67258 0.019129 0.006993 0.019433
4.82725 5.73759 12.39828 -0.017497 0.001390 0.001030
6.72271 5.76787 8.40027 -0.007928 0.010078 0.025874
4.80258 5.76787 7.02768 -0.006682 -0.018695 -0.054217
6.64891 5.88883 13.91238 0.056368 0.088476 0.004273
4.80081 3.77474 11.11383 -0.003566 -0.012240 0.035184
6.72271 3.84774 9.75698 -0.047783 -0.018985 -0.001369
4.80258 3.84774 5.65408 0.045380 0.019223 0.006369
5.93428 3.86680 14.81316 0.018136 -0.004877 -0.122688
4.85180 9.64645 12.39343 -0.005819 -0.030754 0.019561
6.72271 9.60814 8.40027 0.009685 -0.018058 -0.002445
4.80258 9.60814 7.02768 -0.011397 0.018669 -0.063432
6.64222 9.54451 13.91388 -0.017561 -0.064756 -0.011508
4.80822 7.69078 11.08604 0.004953 0.012975 -0.049661
6.72271 7.68801 9.75698 0.272761 0.046846 -0.012440
4.80258 7.68801 5.65408 -0.003289 0.001158 0.126181
6.18245 7.71226 15.36395 0.006401 -0.002723 0.004241
4.81058 13.50536 12.49921 -0.007697 -0.031987 0.031401
6.72271 13.44841 8.40027 0.120044 -0.027431 -0.030913
4.80258 13.44841 7.02768 -0.016162 0.014991 0.007861
6.72970 13.37829 13.86518 0.044329 0.057049 -0.024337
4.80203 11.58702 11.10312 -0.017025 0.000657 0.038631
6.72271 11.52828 9.75698 -0.005161 -0.005226 -0.067435
4.80258 11.52828 5.65408 0.009705 -0.014100 0.006994
6.20527 11.49912 15.15943 0.024326 0.009019 -0.108132
8.66155 2.01659 12.47174 -0.013217 -0.000396 -0.011180
10.56298 1.92760 8.40027 -0.052755 0.012062 0.019296
8.64285 1.92760 7.02768 0.006190 -0.069524 -0.064508
10.51439 1.77535 13.91129 0.034792 -0.015753 -0.012416
8.64588 0.00772 11.17160 -0.015029 0.001956 0.004027
10.56298 0.00747 9.75698 -0.186389 -0.051107 0.020364
8.64285 0.00747 5.65408 -0.005072 0.010193 0.026704
9.95652 15.32239 15.33125 0.018338 -0.015948 0.012791
8.63006 5.78835 12.58255 -0.047103 -0.018977 -0.007816
10.56298 5.76787 8.40027 -0.009201 0.011975 0.024412
8.64285 5.76787 7.02768 0.020712 0.009581 -0.031628
10.63383 5.80918 13.83864 -0.029568 -0.001794 0.002954
8.64227 3.92070 11.12249 -0.005662 -0.015662 -0.026707
10.56298 3.84774 9.75698 0.209857 0.108727 0.231354
8.64285 3.84774 5.65408 -0.055997 0.011588 0.100495
11.38612 3.78794 14.69302 -0.003570 -0.015335 0.054121
8.62941 9.59212 12.60214 -0.003542 0.037119 0.003315
10.56298 9.60814 8.40027 0.010209 -0.044539 0.006063
8.64285 9.60814 7.02768 0.013142 0.028642 -0.033072
10.64031 9.60664 13.86071 0.003823 -0.022878 0.039734
8.64353 7.69779 11.18027 -0.018848 -0.022043 -0.005540
10.56298 7.68801 9.75698 -0.268068 -0.012500 -0.049631
8.64285 7.68801 5.65408 0.041632 -0.018245 -0.049750
11.18305 7.69010 15.11629 -0.073219 0.026548 -0.158914
8.66253 13.35911 12.47348 0.013606 -0.001956 0.006138
10.56298 13.44841 8.40027 -0.112383 -0.023098 -0.016349
8.64285 13.44841 7.02768 0.030216 0.067794 -0.083967
10.53458 13.50122 13.90688 0.013803 0.030538 0.008896
8.63952 11.44981 11.12490 0.011801 0.037664 -0.029182
10.56298 11.52828 9.75698 0.004216 0.042261 0.082496
8.64285 11.52828 5.65408 -0.079886 -0.015756 0.153243
11.19183 11.54406 15.08964 -0.011950 0.036007 0.023524
12.49237 1.84503 12.55614 -0.023980 0.014950 -0.006307
14.40325 1.92760 8.40027 0.108011 0.034729 0.012089
12.48312 1.92760 7.02768 -0.021157 -0.009879 0.006010
14.45567 1.79351 13.92453 -0.011642 0.127815 0.048032
12.48787 0.00835 11.07198 -0.015294 0.016142 0.020972
14.40325 0.00747 9.75698 0.266696 0.011701 0.030699
12.48312 0.00747 5.65408 0.002125 0.001887 0.001519
15.02714 15.35204 15.37235 0.026706 0.071094 0.060698
12.54058 5.80731 12.44772 -0.057984 -0.062430 -0.033896
14.40325 5.76787 8.40027 0.012237 0.013838 0.014780
12.48312 5.76787 7.02768 -0.011009 0.009400 -0.059121
14.32703 5.88351 14.04965 0.163300 -0.337505 -0.215868
12.49506 3.80945 11.17178 0.038467 0.002862 -0.034334
14.40325 3.84774 9.75698 -0.130320 -0.021202 0.145836
12.48312 3.84774 5.65408 -0.004476 0.032474 -0.005624
13.65673 3.79578 14.83448 -0.011273 0.005000 0.011444
12.46159 9.61768 12.36950 -0.058267 0.051028 -0.076587
14.40325 9.60814 8.40027 0.000184 -0.023973 0.013525
12.48312 9.60814 7.02768 0.019265 -0.003833 -0.064741
14.31209 9.59245 13.84239 0.000262 0.098080 -0.142262
12.48672 7.69620 11.05780 -0.026533 -0.004769 0.017006
14.40325 7.68801 9.75698 0.329760 0.017969 -0.044491
12.48312 7.68801 5.65408 -0.003808 -0.004893 0.089764
13.56152 7.83698 15.21002 -0.158307 0.127311 -0.008671
12.48460 13.54002 12.54359 0.000992 0.013364 0.017541
14.40325 13.44841 8.40027 0.111061 -0.011593 -0.012603
12.48312 13.44841 7.02768 -0.004175 -0.000677 0.013720
14.46517 13.57421 13.91064 -0.034918 0.008098 -0.026475
12.47997 11.59814 11.13890 0.011891 0.007535 -0.047139
14.40325 11.52828 9.75698 -0.115177 0.013922 0.031065
12.48312 11.52828 5.65408 0.009650 -0.033204 -0.001959
13.53579 11.59996 14.67257 -0.014377 -0.008215 -0.007185
10.68034 11.62176 17.41290 -0.132786 0.059749 0.035000
8.09374 11.30897 17.37270 -0.124476 -0.035170 -0.131210
13.54683 8.89720 17.54163 0.387919 -0.267305 0.017213
10.66519 7.64629 16.52379 -0.067045 0.015638 0.015835
10.87722 13.13608 17.63423 -0.099210 -0.123407 -0.073986
-----------------------------------------------------------------------------------
total drift: 0.053674 0.008675 0.028991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.6351407442 eV
energy without entropy= -655.6274841195 energy(sigma->0) = -655.63258854
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.8635: real time 1.8618
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 282.5194: real time 284.5352
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 15.0 %
volume of typ 2: 0.4 %
volume of typ 3: 0.0 %