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 0.132 0.598- 13 2.34 100 2.36 4 2.37 5 2.40
2 0.188 0.126 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.126 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.187 0.124 0.664- 16 2.33 8 2.34 1 2.37 33 2.38
5 0.063 0.000 0.536- 6 2.39 102 2.39 1 2.40 25 2.41
6 0.188 0.001 0.468- 37 2.32 26 2.35 2 2.35 5 2.39
7 0.063 0.001 0.271- 3 2.36 27 2.36
8 0.126 0.996 0.705- 28 2.34 104 2.34 4 2.34
9 0.060 0.378 0.604- 21 2.37 12 2.38 13 2.39 108 2.39
10 0.188 0.376 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.376 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.191 0.376 0.665- 16 2.32 24 2.33 9 2.38 41 2.40
13 0.062 0.255 0.533- 1 2.34 110 2.35 14 2.37 9 2.39
14 0.188 0.251 0.468- 2 2.35 10 2.35 45 2.35 13 2.37
15 0.063 0.251 0.271- 3 2.36 11 2.36
16 0.251 0.249 0.706- 48 2.30 12 2.32 4 2.33
17 0.064 0.626 0.604- 29 2.37 21 2.37 116 2.37 20 2.41
18 0.188 0.626 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.626 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.195 0.634 0.667- 24 2.33 32 2.37 49 2.40 17 2.41
21 0.063 0.501 0.536- 17 2.37 9 2.37 22 2.39 118 2.40
22 0.188 0.501 0.468- 53 2.34 18 2.35 10 2.35 21 2.39
23 0.063 0.501 0.271- 11 2.36 19 2.36
24 0.258 0.504 0.699- 20 2.33 56 2.33 12 2.33
25 0.063 0.869 0.599- 29 2.34 124 2.36 28 2.40 5 2.41
26 0.188 0.876 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.876 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.190 0.868 0.667- 8 2.34 57 2.36 32 2.38 25 2.40
29 0.063 0.747 0.533- 25 2.34 126 2.35 30 2.36 17 2.37
30 0.188 0.751 0.468- 61 2.35 26 2.35 18 2.35 29 2.36
31 0.063 0.751 0.271- 19 2.36 27 2.36
32 0.238 0.751 0.733- 20 2.37 28 2.38 64 2.50
33 0.313 0.119 0.598- 37 2.32 36 2.36 4 2.38 45 2.38
34 0.438 0.126 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.126 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.437 0.128 0.665- 40 2.34 48 2.35 33 2.36 65 2.38
37 0.313 0.999 0.531- 6 2.32 33 2.32 38 2.33 57 2.33
38 0.438 0.001 0.468- 37 2.33 34 2.35 58 2.35 69 2.38
39 0.313 0.001 0.271- 35 2.36 59 2.36
40 0.502 1.000 0.703- 72 2.33 60 2.33 36 2.34
41 0.314 0.374 0.594- 45 2.34 53 2.35 44 2.36 12 2.40
42 0.438 0.376 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.376 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.431 0.379 0.667- 41 2.36 48 2.36 56 2.38 73 2.39
45 0.313 0.246 0.533- 41 2.34 46 2.35 14 2.35 33 2.38
46 0.438 0.251 0.468- 45 2.35 42 2.35 34 2.35 77 2.36
47 0.313 0.251 0.271- 35 2.36 43 2.36
48 0.399 0.251 0.726- 16 2.30 36 2.35 44 2.36
49 0.315 0.627 0.594- 61 2.34 53 2.34 52 2.35 20 2.40
50 0.438 0.626 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.626 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.433 0.621 0.665- 49 2.35 64 2.35 81 2.37 56 2.37
53 0.313 0.501 0.531- 54 2.33 22 2.34 49 2.34 41 2.35
54 0.438 0.501 0.468- 53 2.33 50 2.35 42 2.35 85 2.39
55 0.313 0.501 0.271- 43 2.36 51 2.36
56 0.402 0.501 0.734- 24 2.33 52 2.37 44 2.38
57 0.313 0.880 0.599- 37 2.33 60 2.36 28 2.36 61 2.37
58 0.438 0.876 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.876 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.439 0.872 0.664- 40 2.33 64 2.34 57 2.36 89 2.37
61 0.313 0.755 0.533- 49 2.34 30 2.35 62 2.35 57 2.37
62 0.438 0.751 0.468- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.751 0.271- 51 2.36 59 2.36
64 0.400 0.749 0.723- 60 2.34 52 2.35 32 2.50 130 2.69
65 0.563 0.131 0.598- 77 2.34 68 2.36 36 2.38 69 2.39
66 0.688 0.126 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.126 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.116 0.667- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.001 0.535- 70 2.38 38 2.38 89 2.38 65 2.39
70 0.688 0.001 0.468- 101 2.33 90 2.35 66 2.35 69 2.38
71 0.563 0.001 0.271- 67 2.36 91 2.36
72 0.647 0.997 0.734- 40 2.33 68 2.37 92 2.38
73 0.561 0.377 0.604- 76 2.37 85 2.37 77 2.37 44 2.39
74 0.688 0.376 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.376 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 2.35 105 2.36 73 2.37
77 0.563 0.255 0.533- 65 2.34 46 2.36 78 2.36 73 2.37
78 0.688 0.251 0.468- 66 2.35 74 2.35 77 2.36 109 2.39
79 0.563 0.251 0.271- 67 2.36 75 2.36
80 0.742 0.247 0.704- 112 2.28 76 2.32 68 2.33
81 0.563 0.624 0.604- 85 2.37 84 2.37 52 2.37 93 2.37
82 0.688 0.626 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.626 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.627 0.664- 113 2.35 88 2.36 96 2.37 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 0.501 0.468- 117 2.32 82 2.35 74 2.35 85 2.39
87 0.563 0.501 0.271- 75 2.36 83 2.36
88 0.729 0.502 0.724- 132 1.49 76 2.35 84 2.36 120 2.40
89 0.564 0.870 0.597- 93 2.34 92 2.36 60 2.37 69 2.38
90 0.688 0.876 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.876 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.879 0.666- 89 2.36 96 2.37 121 2.37 72 2.38
93 0.563 0.746 0.533- 89 2.34 62 2.36 94 2.36 81 2.37
94 0.688 0.751 0.468- 82 2.35 90 2.35 93 2.36 125 2.36
95 0.563 0.751 0.271- 83 2.36 91 2.36
96 0.725 0.752 0.725- 84 2.37 92 2.37 128 2.40 129 2.40
97 0.813 0.120 0.602- 101 2.36 100 2.39 68 2.40 109 2.40
98 0.938 0.126 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.126 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.118 0.668- 112 2.34 1 2.36 104 2.38 97 2.39
101 0.813 0.000 0.531- 102 2.32 70 2.33 121 2.34 97 2.36
102 0.938 0.001 0.468- 101 2.32 98 2.35 122 2.35 5 2.39
103 0.813 0.001 0.271- 99 2.36 123 2.36
104 0.980 0.000 0.736- 8 2.34 124 2.37 100 2.38
105 0.815 0.377 0.595- 117 2.34 109 2.36 76 2.36 108 2.38
106 0.938 0.376 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.376 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.380 0.670- 112 2.32 105 2.38 9 2.39 120 2.40
109 0.813 0.247 0.535- 105 2.36 110 2.37 78 2.39 97 2.40
110 0.938 0.251 0.468- 98 2.35 106 2.35 13 2.35 109 2.37
111 0.813 0.251 0.271- 99 2.36 107 2.36
112 0.890 0.248 0.713- 80 2.28 108 2.32 100 2.34
113 0.811 0.627 0.593- 117 2.33 125 2.33 84 2.35 116 2.37
114 0.938 0.626 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.626 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.626 0.663- 128 2.32 120 2.36 113 2.37 17 2.37
117 0.813 0.501 0.530- 118 2.32 86 2.32 113 2.33 105 2.34
118 0.938 0.501 0.468- 117 2.32 114 2.35 106 2.35 21 2.40
119 0.813 0.501 0.271- 107 2.36 115 2.36
120 0.885 0.508 0.726- 116 2.36 88 2.40 108 2.40 131 2.51
121 0.813 0.882 0.601- 101 2.34 92 2.37 125 2.40 124 2.41
122 0.938 0.876 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.876 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.883 0.667- 128 2.32 25 2.36 104 2.37 121 2.41
125 0.813 0.755 0.534- 113 2.33 94 2.36 126 2.36 121 2.40
126 0.938 0.751 0.468- 114 2.35 122 2.35 29 2.35 125 2.36
127 0.813 0.751 0.271- 115 2.36 123 2.36
128 0.878 0.756 0.704- 116 2.32 124 2.32 96 2.40
129 0.683 0.756 0.836- 133 1.56 96 2.40 130 2.73
130 0.507 0.737 0.825- 64 2.69 129 2.73
131 0.913 0.545 0.841- 120 2.51
132 0.698 0.499 0.792- 88 1.49
133 0.689 0.857 0.838- 129 1.56
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)
0.061827600 0.131684810 0.598448960
0.187718940 0.125729350 0.402833650
0.062718940 0.125729350 0.337039600
0.187017150 0.124212720 0.664416000
0.062726670 0.000258960 0.536220020
0.187718940 0.000729350 0.467866260
0.062718940 0.000729350 0.271196790
0.125771880 0.995982120 0.704858150
0.060355190 0.377518450 0.604370540
0.187718940 0.375729350 0.402833650
0.062718940 0.375729350 0.337039600
0.191428970 0.375582520 0.665275580
0.062131330 0.255492310 0.533477730
0.187718940 0.250729350 0.467866260
0.062718940 0.250729350 0.271196790
0.251442080 0.248966720 0.706422890
0.063979440 0.625871270 0.603676170
0.187718940 0.625729350 0.402833650
0.062718940 0.625729350 0.337039600
0.194651900 0.634295540 0.666940490
0.062992340 0.501358830 0.536275130
0.187718940 0.500729350 0.467866260
0.062718940 0.500729350 0.271196790
0.257994580 0.503995390 0.699240370
0.063123900 0.869023870 0.599309390
0.187718940 0.875729350 0.402833650
0.062718940 0.875729350 0.337039600
0.189838690 0.868033260 0.666632130
0.062544240 0.746511990 0.533012940
0.187718940 0.750729350 0.467866260
0.062718940 0.750729350 0.271196790
0.238343870 0.751489150 0.733166930
0.312927440 0.119264600 0.598368800
0.437718940 0.125729350 0.402833650
0.312718940 0.125729350 0.337039600
0.437004620 0.128207160 0.664718450
0.312577750 0.999136190 0.530573860
0.437718940 0.000729350 0.467866260
0.312718940 0.000729350 0.271196790
0.501659990 0.999849030 0.702567270
0.314448200 0.373554980 0.594134820
0.437718940 0.375729350 0.402833650
0.312718940 0.375729350 0.337039600
0.431217690 0.378888080 0.667321410
0.312867480 0.245799360 0.532730620
0.437718940 0.250729350 0.467866260
0.312718940 0.250729350 0.271196790
0.398535500 0.251023830 0.725696790
0.315052450 0.627407080 0.594127860
0.437718940 0.625729350 0.402833650
0.312718940 0.625729350 0.337039600
0.433053800 0.621024640 0.665337770
0.312858570 0.500867980 0.531424790
0.437718940 0.500729350 0.467866260
0.312718940 0.500729350 0.271196790
0.402273990 0.501256050 0.733661050
0.313078040 0.879679990 0.599270250
0.437718940 0.875729350 0.402833650
0.312718940 0.875729350 0.337039600
0.438978760 0.872249260 0.663714800
0.312503380 0.754615520 0.532581110
0.437718940 0.750729350 0.467866260
0.312718940 0.750729350 0.271196790
0.400464690 0.748574260 0.722841350
0.563213990 0.131404880 0.598317330
0.687718940 0.125729350 0.402833650
0.562718940 0.125729350 0.337039600
0.684503850 0.115818980 0.667002840
0.562907490 0.000971880 0.535431090
0.687718940 0.000729350 0.467866260
0.562718940 0.000729350 0.271196790
0.647148620 0.997054850 0.733719800
0.560926870 0.376646500 0.603723660
0.687718940 0.375729350 0.402833650
0.562718940 0.375729350 0.337039600
0.692168950 0.378483680 0.663329110
0.562705160 0.255336170 0.533375490
0.687718940 0.250729350 0.467866260
0.562718940 0.250729350 0.271196790
0.742149960 0.246904880 0.703795630
0.562574250 0.624410940 0.603564050
0.687718940 0.625729350 0.402833650
0.562718940 0.625729350 0.337039600
0.692930780 0.626532240 0.664294210
0.562746850 0.500683480 0.536006050
0.687718940 0.500729350 0.467866260
0.562718940 0.500729350 0.271196790
0.729176800 0.501659950 0.724178270
0.564196260 0.870465760 0.597331680
0.687718940 0.875729350 0.402833650
0.562718940 0.875729350 0.337039600
0.685908990 0.878551820 0.666119910
0.562658340 0.745775920 0.533189410
0.687718940 0.750729350 0.467866260
0.562718940 0.750729350 0.271196790
0.724717030 0.752361800 0.725291250
0.813232990 0.120032580 0.602104890
0.937718940 0.125729350 0.402833650
0.812718940 0.125729350 0.337039600
0.940973610 0.118343630 0.667660920
0.813076450 0.000368510 0.530931620
0.937718940 0.000729350 0.467866260
0.812718940 0.000729350 0.271196790
0.979507060 0.000440550 0.735926340
0.815212510 0.377139410 0.595402910
0.937718940 0.375729350 0.402833650
0.812718940 0.375729350 0.337039600
0.932720710 0.380077160 0.669691070
0.813276240 0.247352160 0.535156450
0.937718940 0.250729350 0.467866260
0.812718940 0.250729350 0.271196790
0.889825930 0.247735970 0.713266090
0.810960380 0.626671010 0.592528130
0.937718940 0.625729350 0.402833650
0.812718940 0.625729350 0.337039600
0.931886490 0.626222580 0.662830180
0.812793770 0.501184070 0.529978490
0.937718940 0.500729350 0.467866260
0.812718940 0.500729350 0.271196790
0.885145490 0.507645080 0.726095620
0.813043190 0.881509990 0.601440070
0.937718940 0.875729350 0.402833650
0.812718940 0.875729350 0.337039600
0.941479030 0.883303400 0.667401370
0.812569160 0.755491300 0.533755940
0.937718940 0.750729350 0.467866260
0.812718940 0.750729350 0.271196790
0.878103770 0.755551650 0.704022770
0.683491540 0.755503350 0.836422290
0.507374770 0.736932420 0.824793380
0.912658530 0.545483630 0.841461630
0.697581360 0.499274550 0.791649620
0.688583160 0.857198070 0.837824020
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)
0.06182760 0.13168481 0.59844896
0.18771894 0.12572935 0.40283365
0.06271894 0.12572935 0.33703960
0.18701715 0.12421272 0.66441600
0.06272667 0.00025896 0.53622002
0.18771894 0.00072935 0.46786626
0.06271894 0.00072935 0.27119679
0.12577188 0.99598212 0.70485815
0.06035519 0.37751845 0.60437054
0.18771894 0.37572935 0.40283365
0.06271894 0.37572935 0.33703960
0.19142897 0.37558252 0.66527558
0.06213133 0.25549231 0.53347773
0.18771894 0.25072935 0.46786626
0.06271894 0.25072935 0.27119679
0.25144208 0.24896672 0.70642289
0.06397944 0.62587127 0.60367617
0.18771894 0.62572935 0.40283365
0.06271894 0.62572935 0.33703960
0.19465190 0.63429554 0.66694049
0.06299234 0.50135883 0.53627513
0.18771894 0.50072935 0.46786626
0.06271894 0.50072935 0.27119679
0.25799458 0.50399539 0.69924037
0.06312390 0.86902387 0.59930939
0.18771894 0.87572935 0.40283365
0.06271894 0.87572935 0.33703960
0.18983869 0.86803326 0.66663213
0.06254424 0.74651199 0.53301294
0.18771894 0.75072935 0.46786626
0.06271894 0.75072935 0.27119679
0.23834387 0.75148915 0.73316693
0.31292744 0.11926460 0.59836880
0.43771894 0.12572935 0.40283365
0.31271894 0.12572935 0.33703960
0.43700462 0.12820716 0.66471845
0.31257775 0.99913619 0.53057386
0.43771894 0.00072935 0.46786626
0.31271894 0.00072935 0.27119679
0.50165999 0.99984903 0.70256727
0.31444820 0.37355498 0.59413482
0.43771894 0.37572935 0.40283365
0.31271894 0.37572935 0.33703960
0.43121769 0.37888808 0.66732141
0.31286748 0.24579936 0.53273062
0.43771894 0.25072935 0.46786626
0.31271894 0.25072935 0.27119679
0.39853550 0.25102383 0.72569679
0.31505245 0.62740708 0.59412786
0.43771894 0.62572935 0.40283365
0.31271894 0.62572935 0.33703960
0.43305380 0.62102464 0.66533777
0.31285857 0.50086798 0.53142479
0.43771894 0.50072935 0.46786626
0.31271894 0.50072935 0.27119679
0.40227399 0.50125605 0.73366105
0.31307804 0.87967999 0.59927025
0.43771894 0.87572935 0.40283365
0.31271894 0.87572935 0.33703960
0.43897876 0.87224926 0.66371480
0.31250338 0.75461552 0.53258111
0.43771894 0.75072935 0.46786626
0.31271894 0.75072935 0.27119679
0.40046469 0.74857426 0.72284135
0.56321399 0.13140488 0.59831733
0.68771894 0.12572935 0.40283365
0.56271894 0.12572935 0.33703960
0.68450385 0.11581898 0.66700284
0.56290749 0.00097188 0.53543109
0.68771894 0.00072935 0.46786626
0.56271894 0.00072935 0.27119679
0.64714862 0.99705485 0.73371980
0.56092687 0.37664650 0.60372366
0.68771894 0.37572935 0.40283365
0.56271894 0.37572935 0.33703960
0.69216895 0.37848368 0.66332911
0.56270516 0.25533617 0.53337549
0.68771894 0.25072935 0.46786626
0.56271894 0.25072935 0.27119679
0.74214996 0.24690488 0.70379563
0.56257425 0.62441094 0.60356405
0.68771894 0.62572935 0.40283365
0.56271894 0.62572935 0.33703960
0.69293078 0.62653224 0.66429421
0.56274685 0.50068348 0.53600605
0.68771894 0.50072935 0.46786626
0.56271894 0.50072935 0.27119679
0.72917680 0.50165995 0.72417827
0.56419626 0.87046576 0.59733168
0.68771894 0.87572935 0.40283365
0.56271894 0.87572935 0.33703960
0.68590899 0.87855182 0.66611991
0.56265834 0.74577592 0.53318941
0.68771894 0.75072935 0.46786626
0.56271894 0.75072935 0.27119679
0.72471703 0.75236180 0.72529125
0.81323299 0.12003258 0.60210489
0.93771894 0.12572935 0.40283365
0.81271894 0.12572935 0.33703960
0.94097361 0.11834363 0.66766092
0.81307645 0.00036851 0.53093162
0.93771894 0.00072935 0.46786626
0.81271894 0.00072935 0.27119679
0.97950706 0.00044055 0.73592634
0.81521251 0.37713941 0.59540291
0.93771894 0.37572935 0.40283365
0.81271894 0.37572935 0.33703960
0.93272071 0.38007716 0.66969107
0.81327624 0.24735216 0.53515645
0.93771894 0.25072935 0.46786626
0.81271894 0.25072935 0.27119679
0.88982593 0.24773597 0.71326609
0.81096038 0.62667101 0.59252813
0.93771894 0.62572935 0.40283365
0.81271894 0.62572935 0.33703960
0.93188649 0.62622258 0.66283018
0.81279377 0.50118407 0.52997849
0.93771894 0.50072935 0.46786626
0.81271894 0.50072935 0.27119679
0.88514549 0.50764508 0.72609562
0.81304319 0.88150999 0.60144007
0.93771894 0.87572935 0.40283365
0.81271894 0.87572935 0.33703960
0.94147903 0.88330340 0.66740137
0.81256916 0.75549130 0.53375594
0.93771894 0.75072935 0.46786626
0.81271894 0.75072935 0.27119679
0.87810377 0.75555165 0.70402277
0.68349154 0.75550335 0.83642229
0.50737477 0.73693242 0.82479338
0.91265853 0.54548363 0.84146163
0.69758136 0.49927455 0.79164962
0.68858316 0.85719807 0.83782402
position of ions in cartesian coordinates (Angst):
0.94973871 2.02282090 12.48479433
2.88356565 1.93133860 8.40388338
0.96343065 1.93133860 7.03129317
2.87278540 1.90804153 13.86099344
0.96354940 0.00397791 11.18657916
2.88356565 0.01120360 9.76058849
0.96343065 0.01120360 5.65768574
1.93199191 15.29936102 14.70469434
0.92712090 5.79909111 12.60832986
2.88356565 5.77160860 8.40388338
0.96343065 5.77160860 7.03129317
2.94055572 5.76935314 13.87892593
0.95440433 3.92463781 11.12936973
2.88356565 3.85147360 9.76058849
0.96343065 3.85147360 5.65768574
3.86242191 3.82439770 14.73733782
0.98279330 9.61405865 12.59384396
2.88356565 9.61187860 8.40388338
0.96343065 9.61187860 7.03129317
2.99006341 9.74346453 13.91365915
0.96763037 7.70141310 11.18772886
2.88356565 7.69174360 9.76058849
0.96343065 7.69174360 5.65768574
3.96307538 7.74191351 14.58749666
0.96965128 13.34914519 12.50274455
2.88356565 13.45214860 8.40388338
0.96343065 13.45214860 7.03129317
2.91612730 13.33392835 13.90722617
0.96074707 11.46723040 11.11967331
2.88356565 11.53201360 9.76058849
0.96343065 11.53201360 5.65768574
3.66121925 11.54368495 15.29526984
4.80690344 1.83203306 12.48312204
6.72383565 1.93133860 8.40388338
4.80370065 1.93133860 7.03129317
6.71286293 1.96940044 13.86730313
4.80153182 15.34781095 11.06878942
6.72383565 0.01120360 9.76058849
4.80370065 0.01120360 5.65768574
7.70603924 15.35876094 14.65690218
4.83026396 5.73820793 12.39479308
6.72383565 5.77160860 8.40388338
4.80370065 5.77160860 7.03129317
6.62396943 5.82013011 13.92160587
4.80598239 3.77574363 11.11378358
6.72383565 3.85147360 9.76058849
4.80370065 3.85147360 5.65768574
6.12193570 3.85599713 15.13942838
4.83954589 9.63765035 12.39464789
6.72383565 9.61187860 8.40388338
4.80370065 9.61187860 7.03129317
6.65217407 9.53960918 13.88022333
4.80584552 7.69387311 11.08654145
6.72383565 7.69174360 9.76058849
4.80370065 7.69174360 5.65768574
6.17936294 7.69983428 15.30557813
4.80921682 13.51283470 12.50192801
6.72383565 13.45214860 8.40388338
4.80370065 13.45214860 7.03129317
6.74318785 13.39869066 13.84636506
4.80038942 11.59170937 11.11066451
6.72383565 11.53201360 9.76058849
4.80370065 11.53201360 5.65768574
6.15157014 11.49890909 15.07985842
8.65157516 2.01852087 12.48204827
10.56410565 1.93133860 8.40388338
8.64397065 1.93133860 7.03129317
10.51471840 1.77910462 13.91495989
8.64686699 0.01492913 11.17012057
10.56410565 0.01120360 9.76058849
8.64397065 0.01120360 5.65768574
9.94090172 15.31583932 15.30680377
8.61644252 5.78569702 12.59483470
10.56410565 5.77160860 8.40388338
8.64397065 5.77160860 7.03129317
10.63246261 5.81391809 13.83831883
8.64375898 3.92223933 11.12723680
10.56410565 3.85147360 9.76058849
8.64397065 3.85147360 5.65768574
11.40022491 3.79272561 14.68252813
8.64174806 9.59162640 12.59150493
10.56410565 9.61187860 8.40388338
8.64397065 9.61187860 7.03129317
10.64416515 9.62421186 13.85845267
8.64439938 7.69103899 11.18211533
10.56410565 7.69174360 9.76058849
8.64397065 7.69174360 5.65768574
11.20094316 7.70603862 15.10774913
8.66666389 13.37129418 12.46148572
10.56410565 13.45214860 8.40388338
8.64397065 13.45214860 7.03129317
10.53630287 13.49550479 13.89654027
8.64303977 11.45592357 11.12335482
10.56410565 11.53201360 9.76058849
8.64397065 11.53201360 5.65768574
11.13243628 11.55708980 15.13096803
12.49213702 1.84383006 12.56106405
14.40437565 1.93133860 8.40388338
12.48424065 1.93133860 7.03129317
14.45437090 1.81788597 13.92868870
12.48973239 0.00566071 11.07625298
14.40437565 0.01120360 9.76058849
12.48424065 0.01120360 5.65768574
15.04628631 0.00676732 15.35283643
12.52254458 5.79326865 12.42124788
14.40437565 5.77160860 8.40388338
12.48424065 5.77160860 7.03129317
14.32759744 5.83839566 13.97104153
12.49280138 3.79959632 11.16439105
14.40437565 3.85147360 9.76058849
12.48424065 3.85147360 5.65768574
13.66868730 3.80549205 14.88010011
12.45722727 9.62634352 12.36127445
14.40437565 9.61187860 8.40388338
12.48424065 9.61187860 7.03129317
14.31478292 9.61945515 13.82791019
12.48539012 7.69872859 11.05636886
14.40437565 7.69174360 9.76058849
12.48424065 7.69174360 5.65768574
13.59679068 7.79797669 15.14774874
12.48922149 13.54094548 12.54719463
14.40437565 13.45214860 8.40388338
12.48424065 13.45214860 7.03129317
14.46213470 13.56849419 13.92327399
12.48193987 11.60516230 11.13517372
14.40437565 11.53201360 9.76058849
12.48424065 11.53201360 5.65768574
13.48862226 11.60608934 14.68726671
10.49916823 11.60534740 17.44937490
7.79382443 11.32007786 17.20677351
14.01942069 8.37921768 17.55450521
10.71560308 7.66939630 16.51533104
10.57738101 13.16748813 17.47861768
--------------------------------------------------------------------------------------------------------
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 177375. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12529. 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 1585
Maximum index for augmentation-charges 872 (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 0.0196: real time 0.0196
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.8260: real time 0.8254
SETDIJ: cpu time 0.0586: real time 0.0586
EDDAV: cpu time 6.1638: real time 6.1801
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 7.0516: real time 7.0673
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1580715E+04 (-0.1256288E+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 = 24404.26698637
-Hartree energ DENC = -37621.64892839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.86105279
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = 0.03686493
eigenvalues EBANDS = -352.61866847
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1580.71483579 eV
energy without entropy = 1580.67797086 energy(sigma->0) = 1580.70254748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 7.0543: real time 7.0723
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 7.0552: real time 7.0732
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2066367E+04 (-0.1980623E+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 = 24404.26698637
-Hartree energ DENC = -37621.64892839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.86105279
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.04695985
eigenvalues EBANDS = -2418.90199555
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.65231606 eV
energy without entropy = -485.60535622 energy(sigma->0) = -485.63666278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 7.6132: real time 7.6253
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 7.6145: real time 7.6266
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1779753E+03 (-0.1728717E+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 = 24404.26698637
-Hartree energ DENC = -37621.64892839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.86105279
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.14065893
eigenvalues EBANDS = -2596.78361271
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.62763231 eV
energy without entropy = -663.48697337 energy(sigma->0) = -663.58074599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 8.2601: real time 8.2740
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 8.2612: real time 8.2751
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8999443E+01 (-0.8928454E+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 = 24404.26698637
-Hartree energ DENC = -37621.64892839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.86105279
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.14825518
eigenvalues EBANDS = -2605.77545923
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.62707508 eV
energy without entropy = -672.47881990 energy(sigma->0) = -672.57765668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 8.0071: real time 8.0204
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1989: real time 0.2048
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 8.2276: real time 8.2468
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2327511E+00 (-0.2322001E+00)
number of electron 531.9999815 magnetization
augmentation part -34.1464107 magnetization
Broyden mixing:
rms(total) = 0.41133E+01 rms(broyden)= 0.41130E+01
rms(prec ) = 0.42979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -37621.64892839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.86105279
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.14714751
eigenvalues EBANDS = -2606.00931802
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.85982619 eV
energy without entropy = -672.71267868 energy(sigma->0) = -672.81077702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.6242: real time 0.6239
SETDIJ: cpu time 0.0400: real time 0.0400
EDDAV: cpu time 6.3127: real time 6.3667
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1646: real time 0.1748
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 7.1646: real time 7.2284
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1311247E+02 (-0.2153703E+01)
number of electron 531.9999817 magnetization
augmentation part -33.7731079 magnetization
Broyden mixing:
rms(total) = 0.24829E+01 rms(broyden)= 0.24829E+01
rms(prec ) = 0.25602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2158
2.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -37869.36493852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1230.75484054
PAW double counting = 25689.42920569 -23373.61094245
entropy T*S EENTRO = -0.12098655
eigenvalues EBANDS = -2353.05080430
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.74735441 eV
energy without entropy = -659.62636787 energy(sigma->0) = -659.70702556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.4566: real time 0.4564
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 6.3564: real time 6.3751
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1713: real time 0.1804
MIXING: cpu time 0.0221: real time 0.0221
--------------------------------------------
LOOP: cpu time 7.0413: real time 7.0689
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2193728E+01 (-0.2131252E+01)
number of electron 531.9999810 magnetization
augmentation part -33.4174471 magnetization
Broyden mixing:
rms(total) = 0.77412E+00 rms(broyden)= 0.77406E+00
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
0.6913 2.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38052.39360764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1211.05117379
PAW double counting = 51568.56789262 -49259.47065140
entropy T*S EENTRO = 0.11023121
eigenvalues EBANDS = -2181.04226980
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.55362654 eV
energy without entropy = -657.66385775 energy(sigma->0) = -657.59037028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.4523: real time 0.4520
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 7.0938: real time 7.1160
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1761: real time 0.1807
MIXING: cpu time 0.0232: real time 0.0232
--------------------------------------------
LOOP: cpu time 7.7804: real time 7.8069
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7512341E+00 (-0.7316108E+00)
number of electron 531.9999815 magnetization
augmentation part -33.4191089 magnetization
Broyden mixing:
rms(total) = 0.50290E+00 rms(broyden)= 0.50277E+00
rms(prec ) = 0.75850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.4731 0.6374 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38073.00981097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1207.40523380
PAW double counting = 57346.40156464 -55037.93753938
entropy T*S EENTRO = 0.01063760
eigenvalues EBANDS = -2162.58796275
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.80239240 eV
energy without entropy = -656.81303000 energy(sigma->0) = -656.80593827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.4638: real time 0.4636
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 6.8840: real time 6.8938
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1748: real time 0.1835
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 7.5813: real time 7.5996
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4553648E+00 (-0.3055873E+00)
number of electron 531.9999813 magnetization
augmentation part -33.4236946 magnetization
Broyden mixing:
rms(total) = 0.39391E+00 rms(broyden)= 0.39384E+00
rms(prec ) = 0.48143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
2.4637 0.6873 0.6873 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38082.00861464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.67950670
PAW double counting = 58684.31745506 -56375.72420403
entropy T*S EENTRO = -0.02851706
eigenvalues EBANDS = -2153.94959247
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.34702758 eV
energy without entropy = -656.31851052 energy(sigma->0) = -656.33752189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.4459: real time 0.4456
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 6.7153: real time 6.7303
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1749: real time 0.1853
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 7.4006: real time 7.4258
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1106224E+00 (-0.6460929E-01)
number of electron 531.9999811 magnetization
augmentation part -33.4276433 magnetization
Broyden mixing:
rms(total) = 0.32531E+00 rms(broyden)= 0.32530E+00
rms(prec ) = 0.35093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.4223 1.0048 1.0048 0.5062 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38084.61876484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.62658145
PAW double counting = 58783.09336416 -56474.33475463
entropy T*S EENTRO = -0.02183386
eigenvalues EBANDS = -2151.45378678
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.23640513 eV
energy without entropy = -656.21457128 energy(sigma->0) = -656.22912718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4736: real time 0.4735
SETDIJ: cpu time 0.0691: real time 0.0690
EDDAV: cpu time 6.6046: real time 6.6337
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.1684: real time 0.1760
MIXING: cpu time 0.0278: real time 0.0278
--------------------------------------------
LOOP: cpu time 7.3463: real time 7.3828
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2069214E-01 (-0.2500420E-01)
number of electron 531.9999813 magnetization
augmentation part -33.4266573 magnetization
Broyden mixing:
rms(total) = 0.22472E+00 rms(broyden)= 0.22471E+00
rms(prec ) = 0.24665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.3356 1.5091 1.5091 0.6902 0.3803 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38085.62569242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.67754872
PAW double counting = 58593.83054471 -56284.85213296
entropy T*S EENTRO = -0.05103321
eigenvalues EBANDS = -2150.56580265
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.21571299 eV
energy without entropy = -656.16467978 energy(sigma->0) = -656.19870192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.4469: real time 0.4468
SETDIJ: cpu time 0.0325: real time 0.0325
EDDAV: cpu time 6.4497: real time 6.4780
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1677: real time 0.1774
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 7.1238: real time 7.1617
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1579342E-02 (-0.2775865E-01)
number of electron 531.9999813 magnetization
augmentation part -33.4276298 magnetization
Broyden mixing:
rms(total) = 0.98584E-01 rms(broyden)= 0.98567E-01
rms(prec ) = 0.15195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
2.2491 1.6747 1.6747 0.7312 0.6021 0.3855 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38096.79444688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.60004034
PAW double counting = 58371.55864597 -56062.16143034
entropy T*S EENTRO = -0.04301156
eigenvalues EBANDS = -2139.90296143
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.21729233 eV
energy without entropy = -656.17428077 energy(sigma->0) = -656.20295514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4515: real time 0.4516
SETDIJ: cpu time 0.0329: real time 0.0329
EDDAV: cpu time 6.7079: real time 6.7236
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1686: real time 0.1805
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 7.3919: real time 7.4195
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7781369E-02 (-0.2308203E-01)
number of electron 531.9999812 magnetization
augmentation part -33.4258320 magnetization
Broyden mixing:
rms(total) = 0.72907E-01 rms(broyden)= 0.72883E-01
rms(prec ) = 0.11130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.1842 1.8443 1.4441 0.7769 0.7769 0.3870 0.3144 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38101.76546555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.43245903
PAW double counting = 58440.41075537 -56130.90546270
entropy T*S EENTRO = -0.04402826
eigenvalues EBANDS = -2135.19880304
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20951096 eV
energy without entropy = -656.16548270 energy(sigma->0) = -656.19483487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.4481: real time 0.4478
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 6.6558: real time 6.6748
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1749: real time 0.1815
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 7.3475: real time 7.3729
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1133949E-01 (-0.5563019E-02)
number of electron 531.9999813 magnetization
augmentation part -33.4269793 magnetization
Broyden mixing:
rms(total) = 0.54859E-01 rms(broyden)= 0.54855E-01
rms(prec ) = 0.60203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.1991 1.7652 1.2231 0.9556 0.9556 0.5170 0.4059 0.2871 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38104.22287666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.27222134
PAW double counting = 58534.23730341 -56224.70319463
entropy T*S EENTRO = -0.04477913
eigenvalues EBANDS = -2132.91835538
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19817147 eV
energy without entropy = -656.15339233 energy(sigma->0) = -656.18324509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.4681: real time 0.4676
SETDIJ: cpu time 0.0347: real time 0.0347
EDDAV: cpu time 6.7735: real time 6.7987
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1710: real time 0.1738
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 7.4779: real time 7.5055
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.6021944E-03 (-0.9276049E-03)
number of electron 531.9999813 magnetization
augmentation part -33.4294277 magnetization
Broyden mixing:
rms(total) = 0.44857E-01 rms(broyden)= 0.44856E-01
rms(prec ) = 0.49128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
2.1885 1.6897 1.1903 1.0096 1.0096 0.4770 0.4092 0.3091 0.3091 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38105.48180948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.21184839
PAW double counting = 58523.53725474 -56214.00857584
entropy T*S EENTRO = -0.04659074
eigenvalues EBANDS = -2131.71195183
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19756927 eV
energy without entropy = -656.15097853 energy(sigma->0) = -656.18203902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.4629: real time 0.4627
SETDIJ: cpu time 0.0350: real time 0.0349
EDDAV: cpu time 6.5269: real time 6.5640
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1746: real time 0.1841
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 7.2304: real time 7.2768
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1356575E-03 (-0.2366130E-03)
number of electron 531.9999813 magnetization
augmentation part -33.4314397 magnetization
Broyden mixing:
rms(total) = 0.32485E-01 rms(broyden)= 0.32485E-01
rms(prec ) = 0.36502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
1.9717 1.9717 1.4018 1.4018 1.0305 1.0305 0.7292 0.4214 0.4214 0.2992
0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38106.63516765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.18550143
PAW double counting = 58464.11687415 -56154.59050809
entropy T*S EENTRO = -0.04661927
eigenvalues EBANDS = -2130.58246359
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19743361 eV
energy without entropy = -656.15081434 energy(sigma->0) = -656.18189386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.4583: real time 0.4581
SETDIJ: cpu time 0.0314: real time 0.0314
EDDAV: cpu time 6.8955: real time 6.9777
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1816: real time 0.1914
MIXING: cpu time 0.0262: real time 0.0262
--------------------------------------------
LOOP: cpu time 7.5943: real time 7.6860
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9241073E-03 (-0.3659518E-03)
number of electron 531.9999813 magnetization
augmentation part -33.4314933 magnetization
Broyden mixing:
rms(total) = 0.15718E-01 rms(broyden)= 0.15717E-01
rms(prec ) = 0.23322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.6404 2.6404 1.4991 1.4991 1.0329 1.0329 0.7495 0.5694 0.4194 0.3943
0.3002 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38111.94425471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.07855981
PAW double counting = 58242.18079370 -55932.62175108
entropy T*S EENTRO = -0.04615874
eigenvalues EBANDS = -2125.41437935
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19835772 eV
energy without entropy = -656.15219898 energy(sigma->0) = -656.18297148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5882: real time 0.5879
SETDIJ: cpu time 0.0348: real time 0.0347
EDDAV: cpu time 6.6999: real time 6.7140
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1737: real time 0.1806
MIXING: cpu time 0.0401: real time 0.0400
--------------------------------------------
LOOP: cpu time 7.5379: real time 7.5584
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2276429E-03 (-0.3890947E-03)
number of electron 531.9999813 magnetization
augmentation part -33.4317707 magnetization
Broyden mixing:
rms(total) = 0.12409E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.16414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.6452 2.6452 1.4872 1.4872 1.0734 1.0734 0.6951 0.6951 0.4640 0.2823
0.2999 0.4077 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38117.53253803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.92899042
PAW double counting = 58150.91782757 -55841.31496809
entropy T*S EENTRO = -0.04688606
eigenvalues EBANDS = -2120.01852731
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19813008 eV
energy without entropy = -656.15124402 energy(sigma->0) = -656.18250139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.4516: real time 0.4513
SETDIJ: cpu time 0.0420: real time 0.0420
EDDAV: cpu time 6.9779: real time 7.1534
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1703: real time 0.1802
MIXING: cpu time 0.0334: real time 0.0334
--------------------------------------------
LOOP: cpu time 7.6767: real time 7.8619
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6717791E-04 (-0.8517418E-04)
number of electron 531.9999813 magnetization
augmentation part -33.4319835 magnetization
Broyden mixing:
rms(total) = 0.93535E-02 rms(broyden)= 0.93532E-02
rms(prec ) = 0.11622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
2.6456 2.6456 1.4505 1.4505 1.1260 1.1260 0.6747 0.6076 0.6076 0.5017
0.4076 0.2823 0.3001 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38118.69495999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.88964655
PAW double counting = 58190.74883311 -55881.14788443
entropy T*S EENTRO = -0.04689520
eigenvalues EBANDS = -2118.89359645
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19819726 eV
energy without entropy = -656.15130206 energy(sigma->0) = -656.18256552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6357: real time 0.6353
SETDIJ: cpu time 0.0524: real time 0.0523
EDDAV: cpu time 10.8496: real time 10.8986
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.3917: real time 0.4221
MIXING: cpu time 0.2661: real time 0.2739
--------------------------------------------
LOOP: cpu time 12.2011: real time 12.2878
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3817954E-03 (-0.1939376E-04)
number of electron 531.9999813 magnetization
augmentation part -33.4315040 magnetization
Broyden mixing:
rms(total) = 0.65347E-02 rms(broyden)= 0.65346E-02
rms(prec ) = 0.89650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
2.8217 2.5403 1.5246 1.5246 1.2409 1.2409 0.7863 0.7863 0.7898 0.5791
0.2823 0.2999 0.4673 0.4093 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38119.70632076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.87119384
PAW double counting = 58203.93275576 -55894.33456136
entropy T*S EENTRO = -0.04696530
eigenvalues EBANDS = -2117.89824581
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19857905 eV
energy without entropy = -656.15161375 energy(sigma->0) = -656.18292395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 2.3039: real time 2.3050
SETDIJ: cpu time 0.1627: real time 0.1665
EDDAV: cpu time 9.5348: real time 9.6488
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.3558: real time 0.3817
MIXING: cpu time 0.1924: real time 0.1962
--------------------------------------------
LOOP: cpu time 12.5573: real time 12.7060
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1217080E-02 (-0.4048978E-04)
number of electron 531.9999813 magnetization
augmentation part -33.4299867 magnetization
Broyden mixing:
rms(total) = 0.39075E-02 rms(broyden)= 0.39073E-02
rms(prec ) = 0.61025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
3.6283 2.3874 2.3874 1.5928 1.5928 0.9654 0.9654 0.8428 0.8428 0.6574
0.2823 0.3000 0.4934 0.4522 0.4055 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38122.51171037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.83111592
PAW double counting = 58210.90745093 -55901.31251989
entropy T*S EENTRO = -0.04690325
eigenvalues EBANDS = -2115.13094990
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.19979613 eV
energy without entropy = -656.15289288 energy(sigma->0) = -656.18416172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 2.1967: real time 2.2018
SETDIJ: cpu time 0.1512: real time 0.1512
EDDAV: cpu time 8.7564: real time 8.8337
DOS: cpu time 0.0023: real time 0.0022
CHARGE: cpu time 0.3529: real time 0.3714
MIXING: cpu time 0.1537: real time 0.1573
--------------------------------------------
LOOP: cpu time 11.6150: real time 11.7195
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1239263E-02 (-0.3586953E-04)
number of electron 531.9999813 magnetization
augmentation part -33.4287456 magnetization
Broyden mixing:
rms(total) = 0.73522E-02 rms(broyden)= 0.73520E-02
rms(prec ) = 0.79424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
3.8566 2.4453 2.4453 1.5372 1.5372 0.9741 0.9741 0.8209 0.7284 0.7284
0.5990 0.4783 0.2823 0.3000 0.4037 0.3904 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38124.90106439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80419118
PAW double counting = 58210.98095824 -55901.38832968
entropy T*S EENTRO = -0.04715680
eigenvalues EBANDS = -2112.76720384
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20103539 eV
energy without entropy = -656.15387859 energy(sigma->0) = -656.18531646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 2.0467: real time 2.0525
SETDIJ: cpu time 0.1113: real time 0.1153
EDDAV: cpu time 8.4611: real time 8.5711
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.3072: real time 0.3271
MIXING: cpu time 0.2113: real time 0.2151
--------------------------------------------
LOOP: cpu time 11.1432: real time 11.2868
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3046429E-03 (-0.5992944E-05)
number of electron 531.9999813 magnetization
augmentation part -33.4285956 magnetization
Broyden mixing:
rms(total) = 0.62399E-02 rms(broyden)= 0.62399E-02
rms(prec ) = 0.65807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
3.8285 2.4439 2.4439 1.4779 1.4779 0.9870 0.9870 0.8799 0.8799 0.9005
0.7136 0.5193 0.4682 0.2823 0.3000 0.4107 0.3673 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38125.33356781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80236539
PAW double counting = 58207.31692884 -55897.72397177
entropy T*S EENTRO = -0.04712469
eigenvalues EBANDS = -2112.33719148
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20134004 eV
energy without entropy = -656.15421534 energy(sigma->0) = -656.18563181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 2.1767: real time 2.1829
SETDIJ: cpu time 0.1507: real time 0.1545
EDDAV: cpu time 7.8616: real time 7.9260
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.3118: real time 0.3319
MIXING: cpu time 0.2360: real time 0.2400
--------------------------------------------
LOOP: cpu time 10.7402: real time 10.8387
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3616641E-03 (-0.2934000E-05)
number of electron 531.9999813 magnetization
augmentation part -33.4288534 magnetization
Broyden mixing:
rms(total) = 0.26612E-02 rms(broyden)= 0.26611E-02
rms(prec ) = 0.31177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
4.0800 2.4297 2.4297 1.6131 1.6131 1.6231 0.9746 0.9746 0.9819 0.9819
0.6922 0.6922 0.5376 0.2823 0.3000 0.4536 0.4092 0.3728 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38125.63409010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80469700
PAW double counting = 58198.18090329 -55888.58543789
entropy T*S EENTRO = -0.04709466
eigenvalues EBANDS = -2112.03723760
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20170170 eV
energy without entropy = -656.15460704 energy(sigma->0) = -656.18600348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 2.1388: real time 2.1528
SETDIJ: cpu time 0.1251: real time 0.1250
EDDAV: cpu time 8.2257: real time 8.3013
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.3272: real time 0.3431
MIXING: cpu time 0.2490: real time 0.2529
--------------------------------------------
LOOP: cpu time 11.0693: real time 11.1785
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6660445E-03 (-0.7479236E-05)
number of electron 531.9999813 magnetization
augmentation part -33.4294237 magnetization
Broyden mixing:
rms(total) = 0.31040E-02 rms(broyden)= 0.31040E-02
rms(prec ) = 0.33201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
5.5947 2.8585 2.2319 2.2319 1.5858 1.5858 1.2988 0.9849 0.9849 0.7852
0.7852 0.7105 0.5543 0.2823 0.3000 0.4788 0.4510 0.4074 0.3698 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.26652377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80835641
PAW double counting = 58189.86106888 -55880.26131707
entropy T*S EENTRO = -0.04712281
eigenvalues EBANDS = -2111.40606882
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20236775 eV
energy without entropy = -656.15524493 energy(sigma->0) = -656.18666014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 2.0352: real time 2.0448
SETDIJ: cpu time 0.1178: real time 0.1177
EDDAV: cpu time 6.4577: real time 6.5152
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.2700: real time 0.2985
MIXING: cpu time 0.1999: real time 0.1996
--------------------------------------------
LOOP: cpu time 9.0854: real time 9.1819
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3499111E-03 (-0.3137075E-05)
number of electron 531.9999813 magnetization
augmentation part -33.4295519 magnetization
Broyden mixing:
rms(total) = 0.31556E-02 rms(broyden)= 0.31556E-02
rms(prec ) = 0.32235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
6.1839 2.8991 2.2458 2.2458 1.5366 1.5366 1.3454 1.0282 1.0282 0.8761
0.8761 0.7107 0.7107 0.5567 0.2823 0.3000 0.4583 0.4583 0.4073 0.3728
0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.71886877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80935124
PAW double counting = 58193.68297328 -55884.08215942
entropy T*S EENTRO = -0.04715583
eigenvalues EBANDS = -2110.95410794
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20271766 eV
energy without entropy = -656.15556183 energy(sigma->0) = -656.18699905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.7203: real time 1.7265
SETDIJ: cpu time 0.0635: real time 0.0635
EDDAV: cpu time 6.1727: real time 6.2263
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.3266: real time 0.3451
MIXING: cpu time 0.2632: real time 0.2630
--------------------------------------------
LOOP: cpu time 8.5515: real time 8.6295
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9467304E-04 (-0.5967822E-06)
number of electron 531.9999813 magnetization
augmentation part -33.4295277 magnetization
Broyden mixing:
rms(total) = 0.19643E-02 rms(broyden)= 0.19643E-02
rms(prec ) = 0.20200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
6.4877 2.9360 2.3086 2.1104 1.5399 1.5399 1.4608 1.1542 1.1542 0.9571
0.9571 0.6916 0.6916 0.6722 0.2823 0.3000 0.5284 0.4775 0.4513 0.4081
0.3722 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.83014283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80936335
PAW double counting = 58197.44972161 -55887.84938246
entropy T*S EENTRO = -0.04717216
eigenvalues EBANDS = -2110.84242540
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20281233 eV
energy without entropy = -656.15564017 energy(sigma->0) = -656.18708828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.8612: real time 1.8688
SETDIJ: cpu time 0.0878: real time 0.0878
EDDAV: cpu time 5.7817: real time 5.8556
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.3205: real time 0.3407
MIXING: cpu time 0.2902: real time 0.2899
--------------------------------------------
LOOP: cpu time 8.3455: real time 8.4467
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8483787E-04 (-0.7125798E-06)
number of electron 531.9999813 magnetization
augmentation part -33.4294327 magnetization
Broyden mixing:
rms(total) = 0.60376E-03 rms(broyden)= 0.60375E-03
rms(prec ) = 0.68073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
7.2366 3.2651 2.4313 2.1070 1.5918 1.5918 1.8336 1.4245 1.0237 1.0237
1.0046 0.8103 0.8103 0.7127 0.5306 0.5306 0.2823 0.3000 0.4593 0.4557
0.4075 0.3724 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.89387394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.80966090
PAW double counting = 58200.30035521 -55890.70075832
entropy T*S EENTRO = -0.04715295
eigenvalues EBANDS = -2110.77775853
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20289717 eV
energy without entropy = -656.15574422 energy(sigma->0) = -656.18717952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.7454: real time 1.7481
SETDIJ: cpu time 0.0944: real time 0.0944
EDDAV: cpu time 6.2366: real time 6.3154
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.3263: real time 0.3485
MIXING: cpu time 0.2914: real time 0.2952
--------------------------------------------
LOOP: cpu time 8.6977: real time 8.8051
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8906583E-04 (-0.7037190E-06)
number of electron 531.9999813 magnetization
augmentation part -33.4293687 magnetization
Broyden mixing:
rms(total) = 0.63028E-03 rms(broyden)= 0.63026E-03
rms(prec ) = 0.66434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
7.5794 3.5630 2.5185 2.3004 1.5806 1.5806 1.8093 1.4701 1.0585 1.0585
0.8941 0.8941 0.7618 0.7618 0.6284 0.6007 0.2823 0.3000 0.4757 0.4757
0.4410 0.4077 0.3724 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.93622969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.81048136
PAW double counting = 58201.15919347 -55891.56033862
entropy T*S EENTRO = -0.04716710
eigenvalues EBANDS = -2110.73391519
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20298623 eV
energy without entropy = -656.15581914 energy(sigma->0) = -656.18726387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.7995: real time 1.8018
SETDIJ: cpu time 0.1198: real time 0.1197
EDDAV: cpu time 5.5351: real time 5.5916
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.3603: real time 0.3682
MIXING: cpu time 0.2971: real time 0.3008
--------------------------------------------
LOOP: cpu time 8.1157: real time 8.1858
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2230509E-04 (-0.1672675E-06)
number of electron 531.9999813 magnetization
augmentation part -33.4293418 magnetization
Broyden mixing:
rms(total) = 0.65230E-03 rms(broyden)= 0.65229E-03
rms(prec ) = 0.67189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
7.6283 3.6235 2.5627 2.3157 1.5713 1.5713 1.7326 1.5410 1.1404 1.1404
0.9577 0.9577 0.7426 0.7426 0.6839 0.5871 0.2823 0.3000 0.5074 0.5074
0.4573 0.4458 0.4077 0.3723 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.94734101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.81058076
PAW double counting = 58200.39028457 -55890.79156448
entropy T*S EENTRO = -0.04716218
eigenvalues EBANDS = -2110.72259694
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20300854 eV
energy without entropy = -656.15584636 energy(sigma->0) = -656.18728781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.8877: real time 1.9016
SETDIJ: cpu time 0.1222: real time 0.1221
EDDAV: cpu time 5.3719: real time 5.4209
DOS: cpu time 0.0029: real time 0.0030
--------------------------------------------
LOOP: cpu time 7.3866: real time 7.4495
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9046162E-05 (-0.6285953E-07)
number of electron 531.9999813 magnetization
augmentation part -33.4293418 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24404.26698637
-Hartree energ DENC = -38126.95254291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.81038033
PAW double counting = 58199.33584417 -55889.73710844
entropy T*S EENTRO = -0.04715936
eigenvalues EBANDS = -2110.71762298
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.20301758 eV
energy without entropy = -656.15585823 energy(sigma->0) = -656.18729780
--------------------------------------------------------------------------------------------------------
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 -88.4351 2 -88.2185 3 -87.9378 4 -88.5636 5 -88.4813
6 -88.2127 7 -88.3105 8 -88.8898 9 -88.6797 10 -88.2096
11 -87.9291 12 -88.5907 13 -88.3112 14 -88.2191 15 -88.2966
16 -88.9277 17 -88.6643 18 -88.2180 19 -87.9509 20 -88.5028
21 -88.4558 22 -88.2136 23 -88.2657 24 -88.9263 25 -88.4768
26 -88.2155 27 -87.9616 28 -88.4885 29 -88.2688 30 -88.1812
31 -88.3350 32 -88.3796 33 -88.4274 34 -88.2062 35 -87.9588
36 -88.4675 37 -88.1279 38 -88.2044 39 -88.2718 40 -88.8719
41 -88.3875 42 -88.2138 43 -87.9706 44 -88.4271 45 -88.2564
46 -88.1734 47 -88.2906 48 -88.2374 49 -88.2879 50 -88.2078
51 -87.9710 52 -88.2946 53 -88.1480 54 -88.1762 55 -88.3701
56 -88.0048 57 -88.3818 58 -88.2043 59 -87.9570 60 -88.4030
61 -88.2338 62 -88.1905 63 -88.2954 64 -88.9659 65 -88.3956
66 -88.2102 67 -87.9333 68 -88.4731 69 -88.4138 70 -88.1944
71 -88.2700 72 -88.1247 73 -88.4878 74 -88.1843 75 -87.9457
76 -88.4048 77 -88.2421 78 -88.1969 79 -88.3201 80 -88.6571
81 -88.4321 82 -88.2042 83 -87.9497 84 -88.3228 85 -88.3520
86 -88.1602 87 -88.2701 88 -88.4218 89 -88.3492 90 -88.2105
91 -87.9386 92 -88.3267 93 -88.2227 94 -88.1757 95 -88.3381
96 -88.3305 97 -88.4834 98 -88.2192 99 -87.9697 100 -88.5031
101 -88.1405 102 -88.2065 103 -88.2971 104 -88.1801 105 -88.3198
106 -88.2193 107 -87.9431 108 -88.5981 109 -88.3352 110 -88.1826
111 -88.2976 112 -88.4474 113 -88.2433 114 -88.2052 115 -87.9473
116 -88.4799 117 -88.0825 118 -88.1957 119 -88.3124 120 -89.0959
121 -88.4535 122 -88.2202 123 -87.9760 124 -88.5215 125 -88.3235
126 -88.2133 127 -88.2994 128 -88.9789 129 -88.4033 130 -95.8617
131 -95.2021 132 -35.8449 133 -34.9660
E-fermi : 0.6936 XC(G=0): -5.9318 alpha+bet : -6.4405
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -12.0475 2.00000
3 -10.9816 2.00000
4 -10.6078 2.00000
5 -10.4553 2.00000
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7 -10.3696 2.00000
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93 -5.3807 2.00000
94 -5.3260 2.00000
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97 -5.1718 2.00000
98 -5.1435 2.00000
99 -5.1181 2.00000
100 -5.1036 2.00000
101 -5.0945 2.00000
102 -5.0538 2.00000
103 -4.8793 2.00000
104 -4.8231 2.00000
105 -4.6257 2.00000
106 -4.5560 2.00000
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108 -4.3280 2.00000
109 -4.2961 2.00000
110 -4.2739 2.00000
111 -4.2600 2.00000
112 -4.1914 2.00000
113 -4.1192 2.00000
114 -4.0935 2.00000
115 -4.0580 2.00000
116 -3.9231 2.00000
117 -3.9060 2.00000
118 -3.8801 2.00000
119 -3.7292 2.00000
120 -3.6981 2.00000
121 -3.5650 2.00000
122 -3.4925 2.00000
123 -3.3649 2.00000
124 -3.3116 2.00000
125 -3.2929 2.00000
126 -3.2252 2.00000
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141 -2.7938 2.00000
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143 -2.7475 2.00000
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149 -2.5382 2.00000
150 -2.5209 2.00000
151 -2.5020 2.00000
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153 -2.4781 2.00000
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156 -2.4157 2.00000
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158 -2.3705 2.00000
159 -2.3176 2.00000
160 -2.2943 2.00000
161 -2.2823 2.00000
162 -2.2640 2.00000
163 -2.2529 2.00000
164 -2.2414 2.00000
165 -2.1879 2.00000
166 -2.1537 2.00000
167 -2.1416 2.00000
168 -2.1137 2.00000
169 -2.0782 2.00000
170 -2.0646 2.00000
171 -2.0353 2.00000
172 -1.9966 2.00000
173 -1.9711 2.00000
174 -1.9549 2.00000
175 -1.9410 2.00000
176 -1.9029 2.00000
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184 -1.7131 2.00000
185 -1.6945 2.00000
186 -1.6677 2.00000
187 -1.5786 2.00000
188 -1.5357 2.00000
189 -1.5249 2.00000
190 -1.5019 2.00000
191 -1.4788 2.00000
192 -1.4441 2.00000
193 -1.4295 2.00000
194 -1.3985 2.00000
195 -1.3757 2.00000
196 -1.3573 2.00000
197 -1.3267 2.00000
198 -1.3056 2.00000
199 -1.2877 2.00000
200 -1.2675 2.00000
201 -1.2379 2.00000
202 -1.2071 2.00000
203 -1.1906 2.00000
204 -1.1608 2.00000
205 -1.1477 2.00000
206 -1.1184 2.00000
207 -1.1000 2.00000
208 -1.0837 2.00000
209 -1.0317 2.00000
210 -1.0088 2.00000
211 -0.9747 2.00000
212 -0.9465 2.00000
213 -0.9182 2.00000
214 -0.8929 2.00000
215 -0.8724 2.00000
216 -0.8333 2.00000
217 -0.8021 2.00000
218 -0.7435 2.00000
219 -0.7230 2.00000
220 -0.7122 2.00000
221 -0.6759 2.00000
222 -0.6403 2.00000
223 -0.6340 2.00000
224 -0.5933 2.00000
225 -0.5734 2.00000
226 -0.5189 2.00000
227 -0.4579 2.00000
228 -0.3870 2.00000
229 -0.3604 2.00000
230 -0.3375 2.00000
231 -0.3189 2.00000
232 -0.3156 2.00000
233 -0.1700 2.00000
234 -0.1536 2.00000
235 -0.0843 2.00000
236 -0.0500 2.00000
237 -0.0374 2.00000
238 -0.0159 2.00001
239 0.0026 2.00001
240 0.0491 2.00005
241 0.0904 2.00017
242 0.1043 2.00025
243 0.1176 2.00036
244 0.1200 2.00038
245 0.1355 2.00057
246 0.1897 2.00212
247 0.2132 2.00355
248 0.2330 2.00533
249 0.2487 2.00724
250 0.3156 2.02242
251 0.3603 2.04006
252 0.4301 2.06858
253 0.4489 2.07092
254 0.4607 2.06972
255 0.4670 2.06799
256 0.4904 2.05340
257 0.5267 1.99668
258 0.5431 1.95386
259 0.5572 1.90682
260 0.5691 1.85971
261 0.5721 1.84674
262 0.5773 1.82339
263 0.5888 1.76586
264 0.6120 1.63082
265 0.6237 1.55367
266 0.6418 1.42270
267 0.6806 1.10998
268 0.7117 0.84774
269 0.8653 -0.00706
270 0.9110 -0.06393
271 1.0067 -0.04936
272 1.1194 -0.01031
273 1.2686 -0.00037
274 1.3245 -0.00008
275 1.4102 -0.00000
276 1.4403 -0.00000
277 1.4532 -0.00000
278 1.4979 -0.00000
279 1.5221 -0.00000
280 1.5666 -0.00000
281 1.5810 -0.00000
282 1.6258 -0.00000
283 1.6321 -0.00000
284 1.6459 -0.00000
285 1.6891 -0.00000
286 1.7750 -0.00000
287 1.9255 -0.00000
288 2.0076 -0.00000
289 2.2617 -0.00000
290 2.3256 -0.00000
291 2.3347 -0.00000
292 2.3884 -0.00000
293 2.4167 -0.00000
294 2.4313 -0.00000
295 2.4665 -0.00000
296 2.4726 -0.00000
297 2.5140 -0.00000
298 2.5228 -0.00000
299 2.5672 -0.00000
300 2.5988 -0.00000
301 2.6301 -0.00000
302 2.7344 -0.00000
303 2.7567 -0.00000
304 2.7994 -0.00000
305 2.8084 -0.00000
306 2.8754 -0.00000
307 2.9199 -0.00000
308 2.9482 -0.00000
309 2.9815 -0.00000
310 2.9947 -0.00000
311 3.0178 -0.00000
312 3.0441 -0.00000
313 3.0718 -0.00000
314 3.0921 -0.00000
315 3.1213 -0.00000
316 3.1273 -0.00000
317 3.1425 -0.00000
318 3.1598 -0.00000
319 3.1827 -0.00000
320 3.1973 -0.00000
321 3.2126 -0.00000
322 3.2140 -0.00000
323 3.2478 -0.00000
324 3.2626 -0.00000
325 3.2776 -0.00000
326 3.2981 -0.00000
327 3.3358 -0.00000
328 3.3486 -0.00000
329 3.3591 -0.00000
330 3.3942 -0.00000
331 3.4157 -0.00000
332 3.4484 -0.00000
333 3.4708 -0.00000
334 3.5159 -0.00000
335 3.5416 -0.00000
336 3.5507 -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
19.024 26.545 -0.002 -0.000 0.001 -0.003 -0.001 0.002
26.545 37.044 -0.002 -0.001 0.002 -0.005 -0.001 0.003
-0.002 -0.002 4.269 -0.000 -0.000 7.959 -0.000 -0.000
-0.000 -0.001 -0.000 4.269 0.000 -0.000 7.960 0.000
0.001 0.002 -0.000 0.000 4.269 -0.000 0.000 7.960
-0.003 -0.005 7.959 -0.000 -0.000 14.849 -0.001 -0.001
-0.001 -0.001 -0.000 7.960 0.000 -0.001 14.852 0.001
0.002 0.003 -0.000 0.000 7.960 -0.001 0.001 14.851
total augmentation occupancy for first ion, spin component: 1
5.868 -2.258 -0.019 0.061 0.024 0.011 -0.028 -0.007
-2.258 1.000 0.043 -0.046 -0.036 -0.016 0.020 0.008
-0.019 0.043 3.310 -0.166 0.038 -0.797 0.050 -0.010
0.061 -0.046 -0.166 3.177 -0.030 0.051 -0.773 0.007
0.024 -0.036 0.038 -0.030 3.144 -0.011 0.007 -0.756
0.011 -0.016 -0.797 0.051 -0.011 0.201 -0.016 0.003
-0.028 0.020 0.050 -0.773 0.007 -0.016 0.196 -0.001
-0.007 0.008 -0.010 0.007 -0.756 0.003 -0.001 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.3162: real time 0.3363
FORLOC: cpu time 1.6763: real time 1.6781
FORNL : cpu time 1.0557: real time 1.0596
STRESS: cpu time 3.0124: real time 3.0297
FORCOR: cpu time 2.9477: real time 2.9598
FORHAR: cpu time 1.7537: real time 1.7637
MIXING: cpu time 0.2428: real time 0.2425
OFIELD: cpu time 0.0002: real time 0.0002
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 33502.90281 34198.54225-43297.29993 -26.38940 12.53862 122.61614
Hartree 36865.02759 37052.75006-35790.79813 -29.85041 0.73955 68.55254
E(xc) -1671.44310 -1674.03974 -1671.33767 0.03740 0.08529 0.39872
Local -76995.29626-77989.55119 72471.95332 58.40121 -9.35279 -182.96025
n-local 5280.96662 5391.42162 5244.80357 0.19487 -0.78968 -2.02933
augment -832.43338 -852.64525 -831.04030 0.18587 0.69710 1.53308
Kinetic 3702.49637 3780.29456 3742.33842 -2.90420 -5.12677 -8.85140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8161500 28.7355022 -9.4175271 -0.3246425 -1.2086739 -0.7405000
in kB -8.4024179 9.3525835 -3.0651355 -0.1056618 -0.3933887 -0.2410116
external PRESSURE = -0.7049900 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
-----------------------------------------------------------------------------------------------
-.215E+01 -.104E+02 -.128E+03 0.167E+01 0.111E+02 0.128E+03 0.491E+00 -.683E+00 -.152E+00 0.446E-04 -.132E-04 0.375E-04
0.138E+01 -.494E+00 0.145E+03 -.147E+01 0.541E+00 -.145E+03 -.236E-01 -.562E-01 -.282E+00 0.917E-04 -.187E-04 0.584E-03
-.453E+00 -.243E+00 0.231E+03 0.441E+00 0.354E+00 -.232E+03 0.153E-01 -.110E+00 0.455E+00 -.135E-03 0.239E-05 -.167E-04
0.111E+01 -.177E+01 -.240E+03 -.130E+01 0.152E+01 0.239E+03 0.169E+00 0.187E+00 0.120E+01 0.165E-04 -.229E-04 -.152E-03
-.143E+01 -.233E+01 -.388E+02 0.148E+01 0.237E+01 0.380E+02 -.186E-01 -.478E-01 0.816E+00 0.457E-05 -.111E-03 0.380E-03
0.527E+01 -.209E+01 0.543E+02 -.460E+01 0.208E+01 -.547E+02 -.100E+01 -.137E-01 0.423E+00 -.376E-04 -.106E-03 0.558E-03
-.567E+00 -.128E+01 0.308E+03 0.614E+00 0.127E+01 -.310E+03 -.206E-01 0.414E-02 0.160E+01 -.121E-03 -.149E-03 -.773E-03
-.239E+02 -.826E+01 -.290E+03 0.221E+02 0.757E+01 0.289E+03 0.179E+01 0.670E+00 0.107E+01 0.127E-03 -.955E-04 -.200E-03
-.413E+01 0.512E+01 -.150E+03 0.397E+01 -.476E+01 0.148E+03 0.268E+00 -.385E+00 0.140E+01 0.740E-04 0.170E-03 0.610E-04
0.120E+01 0.130E+01 0.146E+03 -.129E+01 -.131E+01 -.145E+03 0.785E-01 0.180E-01 -.334E+00 0.342E-04 0.239E-03 0.504E-03
-.648E+00 0.123E+01 0.231E+03 0.660E+00 -.121E+01 -.231E+03 0.304E-01 -.474E-01 0.600E+00 -.214E-04 0.301E-03 -.155E-04
0.405E+02 0.575E+01 -.237E+03 -.387E+02 -.563E+01 0.237E+03 -.178E+01 -.224E-01 0.525E+00 -.182E-03 0.122E-03 -.246E-03
-.232E+01 -.395E+01 -.403E+02 0.202E+01 0.257E+01 0.403E+02 0.299E+00 0.141E+01 0.365E-01 0.241E-04 0.150E-03 0.440E-03
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0.149E+02 0.932E+01 -.874E+02 -.160E+02 -.937E+01 0.905E+02 0.940E+00 0.684E-01 -.281E+01 -.870E-04 0.750E-04 0.877E-04
-.632E+01 -.280E+02 -.660E+02 0.635E+01 0.302E+02 0.660E+02 -.130E+00 -.248E+01 -.831E-01 -.445E-04 0.665E-04 -.767E-04
-----------------------------------------------------------------------------------------------
-.193E+00 -.107E+01 -.504E+02 -.444E-14 0.888E-13 -.711E-13 0.231E+00 0.107E+01 0.504E+02 -.513E-03 -.131E-03 -.961E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94974 2.02282 12.48479 0.005402 0.009918 0.014820
2.88357 1.93134 8.40388 -0.107784 -0.008884 0.010168
0.96343 1.93134 7.03129 0.002668 0.000721 -0.079456
2.87279 1.90804 13.86099 -0.016937 -0.059034 -0.013807
0.96355 0.00398 11.18658 0.036265 -0.001149 0.005180
2.88357 0.01120 9.76059 -0.333066 -0.016437 0.007515
0.96343 0.01120 5.65769 0.026161 -0.007082 0.097710
1.93199 15.29936 14.70469 0.001027 -0.023318 -0.017852
0.92712 5.79909 12.60833 0.108889 -0.017303 -0.016049
2.88357 5.77161 8.40388 -0.013747 0.001133 0.014160
0.96343 5.77161 7.03129 0.042246 -0.026995 -0.023274
2.94056 5.76935 13.87893 -0.035284 0.103787 -0.015731
0.95440 3.92464 11.12937 -0.007655 0.035763 0.036826
2.88357 3.85147 9.76059 -0.036963 0.043131 0.020117
0.96343 3.85147 5.65769 -0.007085 0.002937 0.045733
3.86242 3.82440 14.73734 0.013902 0.018315 -0.176401
0.98279 9.61406 12.59384 0.086179 0.024947 0.010006
2.88357 9.61188 8.40388 -0.000676 0.007046 0.010698
0.96343 9.61188 7.03129 -0.031142 0.035497 -0.057511
2.99006 9.74346 13.91366 0.039242 0.022684 0.025557
0.96763 7.70141 11.18773 0.021681 -0.009074 0.065486
2.88357 7.69174 9.76059 -0.227369 -0.010012 0.035844
0.96343 7.69174 5.65769 -0.041799 -0.004127 -0.012097
3.96308 7.74191 14.58750 0.011399 0.009000 -0.018195
0.96965 13.34915 12.50274 0.053586 -0.008242 0.029085
2.88357 13.45215 8.40388 -0.091537 -0.048212 -0.001082
0.96343 13.45215 7.03129 -0.055754 0.032980 -0.119335
2.91613 13.33393 13.90723 0.018910 -0.013849 0.036517
0.96075 11.46723 11.11967 0.008835 0.016559 0.014177
2.88357 11.53201 9.76059 -0.024220 0.012901 -0.070304
0.96343 11.53201 5.65769 0.062717 -0.021044 0.147334
3.66122 11.54368 15.29527 -0.021058 0.000905 0.187864
4.80690 1.83203 12.48312 0.005057 -0.005204 0.024744
6.72384 1.93134 8.40388 0.081183 0.045104 0.008749
4.80370 1.93134 7.03129 -0.009775 -0.017881 0.005899
6.71286 1.96940 13.86730 0.018377 -0.006676 -0.016542
4.80153 15.34781 11.06879 -0.011445 -0.022411 -0.012024
6.72384 0.01120 9.76059 0.291978 -0.024362 -0.052022
4.80370 0.01120 5.65769 0.022558 0.001750 -0.010779
7.70604 15.35876 14.65690 -0.003815 0.028319 -0.007551
4.83026 5.73821 12.39479 0.013363 0.008928 -0.008174
6.72384 5.77161 8.40388 -0.009491 0.018004 0.021822
4.80370 5.77161 7.03129 -0.005840 -0.018701 -0.066472
6.62397 5.82013 13.92161 0.012561 0.015954 0.004255
4.80598 3.77574 11.11378 0.009948 -0.002947 0.034261
6.72384 3.85147 9.76059 -0.014005 -0.035856 -0.035766
4.80370 3.85147 5.65769 0.009762 0.014154 0.013809
6.12194 3.85600 15.13943 0.131727 -0.016525 0.151132
4.83955 9.63765 12.39465 -0.024119 -0.019686 0.010311
6.72384 9.61188 8.40388 0.004614 -0.011953 0.001746
4.80370 9.61188 7.03129 -0.015600 0.031218 -0.079528
6.65217 9.53961 13.88022 -0.010234 -0.046666 -0.030745
4.80585 7.69387 11.08654 -0.000077 0.002951 -0.039649
6.72384 7.69174 9.76059 0.277119 0.011495 -0.011959
4.80370 7.69174 5.65769 0.006977 -0.002473 0.146383
6.17936 7.69983 15.30558 -0.003723 -0.013674 -0.043228
4.80922 13.51283 12.50193 -0.010340 -0.006361 0.014988
6.72384 13.45215 8.40388 0.097015 -0.006233 -0.021178
4.80370 13.45215 7.03129 -0.010561 0.014917 0.001880
6.74319 13.39869 13.84637 0.014239 0.038818 -0.037966
4.80039 11.59171 11.11066 -0.021462 0.003848 0.038031
6.72384 11.53201 9.76059 -0.012861 -0.020383 -0.062663
4.80370 11.53201 5.65769 0.027084 -0.018752 0.016346
6.15157 11.49891 15.07986 -0.121699 0.005323 -0.210881
8.65158 2.01852 12.48205 -0.018209 0.002079 0.000289
10.56411 1.93134 8.40388 -0.059418 0.004818 0.011383
8.64397 1.93134 7.03129 0.033065 -0.059822 -0.080125
10.51472 1.77910 13.91496 0.015286 -0.001812 -0.004741
8.64687 0.01493 11.17012 -0.015290 0.004844 0.003108
10.56411 0.01120 9.76059 -0.179543 -0.008128 0.009573
8.64397 0.01120 5.65769 -0.002194 0.001069 0.037468
9.94090 15.31584 15.30680 0.003672 -0.015936 -0.003109
8.61644 5.78570 12.59483 -0.043591 -0.019035 -0.004119
10.56411 5.77161 8.40388 -0.002826 0.016416 0.011915
8.64397 5.77161 7.03129 0.046788 0.014659 -0.042838
10.63246 5.81392 13.83832 -0.003046 0.037897 0.026010
8.64376 3.92224 11.12724 -0.003055 -0.007832 -0.020479
10.56411 3.85147 9.76059 0.167356 0.050274 0.180329
8.64397 3.85147 5.65769 -0.066912 -0.005645 0.100465
11.40022 3.79273 14.68253 -0.017957 -0.013487 0.023017
8.64175 9.59163 12.59150 -0.023587 0.031656 -0.010324
10.56411 9.61188 8.40388 0.018394 -0.027412 0.009779
8.64397 9.61188 7.03129 0.007532 0.024210 -0.054151
10.64417 9.62421 13.85845 0.013643 -0.031162 0.048372
8.64440 7.69104 11.18212 -0.016632 -0.013583 0.000642
10.56411 7.69174 9.76059 -0.315734 -0.033218 -0.085978
8.64397 7.69174 5.65769 0.021325 -0.008110 -0.023040
11.20094 7.70604 15.10775 0.093595 0.043372 -0.307636
8.66666 13.37129 12.46149 0.015433 -0.006050 0.001217
10.56411 13.45215 8.40388 -0.110360 -0.030015 -0.020439
8.64397 13.45215 7.03129 0.006731 0.048182 -0.110847
10.53630 13.49550 13.89654 0.011871 0.012159 0.016214
8.64304 11.45592 11.12335 0.009542 0.024367 -0.026128
10.56411 11.53201 9.76059 0.015907 0.039450 0.043682
8.64397 11.53201 5.65769 -0.048160 -0.008602 0.153353
11.13244 11.55709 15.13097 -0.028829 0.021359 -0.000562
12.49214 1.84383 12.56106 -0.015807 0.023536 -0.006454
14.40438 1.93134 8.40388 0.111209 0.029475 0.016317
12.48424 1.93134 7.03129 -0.011407 -0.009484 -0.002311
14.45437 1.81789 13.92869 -0.010612 0.061938 0.038779
12.48973 0.00566 11.07625 -0.008147 0.014585 0.013901
14.40438 0.01120 9.76059 0.269190 0.002027 0.041049
12.48424 0.01120 5.65769 0.005679 0.003699 0.029330
15.04629 0.00677 15.35284 0.026915 0.031174 0.012541
12.52254 5.79327 12.42125 -0.055855 -0.057635 -0.044608
14.40438 5.77161 8.40388 0.007720 0.008528 0.017327
12.48424 5.77161 7.03129 -0.008044 0.008532 -0.068644
14.32760 5.83840 13.97104 -0.032045 0.000364 -0.039029
12.49280 3.79960 11.16439 0.005603 -0.008979 -0.038891
14.40438 3.85147 9.76059 -0.131324 -0.026270 0.092179
12.48424 3.85147 5.65769 -0.019128 0.035550 -0.000899
13.66869 3.80549 14.88010 0.005336 -0.048348 0.019652
12.45723 9.62634 12.36127 -0.020897 0.016619 -0.018162
14.40438 9.61188 8.40388 0.001066 -0.028037 0.011895
12.48424 9.61188 7.03129 0.001327 -0.002053 -0.070129
14.31478 9.61946 13.82791 -0.050852 0.015195 -0.017072
12.48539 7.69873 11.05637 -0.020161 -0.001429 0.017067
14.40438 7.69174 9.76059 0.345857 0.054240 -0.039401
12.48424 7.69174 5.65769 0.010965 -0.004837 0.105442
13.59679 7.79798 15.14775 -0.018030 -0.012871 -0.013626
12.48922 13.54095 12.54719 -0.004984 0.000179 0.009835
14.40438 13.45215 8.40388 0.106835 -0.010898 -0.021520
12.48424 13.45215 7.03129 0.001538 0.005252 0.003528
14.46213 13.56849 13.92327 -0.004196 0.014270 -0.000416
12.48194 11.60516 11.13517 0.007489 0.015452 -0.033748
14.40438 11.53201 9.76059 -0.069398 0.032074 0.040092
12.48424 11.53201 5.65769 0.003561 -0.039847 0.008748
13.48862 11.60609 14.68727 0.000332 0.007307 -0.009885
10.49917 11.60535 17.44937 -0.107186 0.225255 0.009776
7.79382 11.32008 17.20677 -0.066693 -0.002628 0.016546
14.01942 8.37922 17.55451 0.214140 -0.199597 -0.045868
10.71560 7.66940 16.51533 -0.126299 0.014209 0.210687
10.57738 13.16749 17.47862 -0.094044 -0.301012 -0.067255
-----------------------------------------------------------------------------------
total drift: 0.037291 0.002120 0.015527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.2030175848 eV
energy without entropy= -656.1558582271 energy(sigma->0) = -656.18729780
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.6464: real time 1.6606
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 274.1951: real time 276.2222
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 %