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 0.063 0.131 0.599- 13 2.34 100 2.36 4 2.39 5 2.40
2 0.188 0.125 0.402- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.189 0.129 0.665- 8 2.34 33 2.36 16 2.36 1 2.39
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.188 0.000 0.468- 37 2.32 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.124 0.002 0.704- 28 2.33 104 2.34 4 2.34
9 0.063 0.376 0.604- 21 2.38 13 2.39 12 2.39 108 2.40
10 0.188 0.375 0.402- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.368 0.666- 24 2.32 16 2.35 41 2.39 9 2.39
13 0.062 0.255 0.533- 1 2.34 110 2.36 14 2.36 9 2.39
14 0.188 0.250 0.468- 2 2.35 10 2.35 45 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.234 0.248 0.729- 48 2.31 12 2.35 4 2.36
17 0.062 0.624 0.602- 21 2.36 29 2.37 116 2.37 20 2.38
18 0.188 0.625 0.402- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.625 0.664- 32 2.32 24 2.34 17 2.38 49 2.41
21 0.063 0.500 0.536- 17 2.36 9 2.38 22 2.38 118 2.40
22 0.188 0.500 0.468- 53 2.34 18 2.35 10 2.35 21 2.38
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 0.497 0.700- 12 2.32 20 2.34 56 2.34
25 0.062 0.869 0.598- 29 2.33 124 2.35 28 2.37 5 2.40
26 0.188 0.875 0.402- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.875 0.664- 8 2.33 32 2.34 25 2.37 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.468- 61 2.35 26 2.35 18 2.35 29 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.252 0.750 0.707- 20 2.32 28 2.34 64 2.34
33 0.312 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.402- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.124 0.663- 48 2.33 40 2.34 65 2.37 33 2.37
37 0.313 1.000 0.530- 6 2.32 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.502 0.996 0.703- 72 2.33 60 2.33 36 2.34
41 0.314 0.374 0.594- 53 2.35 45 2.35 44 2.38 12 2.39
42 0.438 0.375 0.402- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.667- 48 2.32 56 2.38 41 2.38 73 2.38
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.380 0.252 0.705- 16 2.31 44 2.32 36 2.33
49 0.315 0.628 0.594- 61 2.33 52 2.35 53 2.35 20 2.41
50 0.438 0.625 0.402- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.623 0.667- 49 2.35 64 2.37 56 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.33 22 2.34 41 2.35 49 2.35
54 0.438 0.500 0.468- 53 2.33 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.402 0.502 0.736- 24 2.34 44 2.38 52 2.39
57 0.313 0.880 0.599- 37 2.33 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.402- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.437 0.870 0.665- 40 2.33 64 2.35 57 2.36 89 2.39
61 0.313 0.755 0.532- 49 2.33 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.402 0.748 0.729- 32 2.34 60 2.35 52 2.37
65 0.564 0.131 0.597- 77 2.33 68 2.36 36 2.37 69 2.39
66 0.688 0.125 0.402- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.116 0.667- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.535- 70 2.38 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.38
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.648 0.998 0.735- 40 2.33 68 2.37 92 2.38
73 0.562 0.377 0.603- 76 2.37 85 2.37 77 2.37 44 2.38
74 0.688 0.375 0.402- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.379 0.664- 80 2.32 88 2.34 105 2.36 73 2.37
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.37
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.38
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.741 0.247 0.704- 112 2.29 76 2.32 68 2.33
81 0.561 0.624 0.604- 85 2.37 84 2.38 93 2.38 52 2.39
82 0.688 0.625 0.402- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.623 0.665- 96 2.35 113 2.35 88 2.35 81 2.38
85 0.562 0.501 0.536- 73 2.37 81 2.37 54 2.39 86 2.39
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.39
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.733 0.500 0.725- 132 1.51 76 2.34 84 2.35 120 2.42
89 0.563 0.869 0.598- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.402- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.685 0.879 0.667- 89 2.36 96 2.36 72 2.38 121 2.39
93 0.562 0.745 0.533- 89 2.34 62 2.36 94 2.36 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.36
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.730 0.751 0.720- 129 2.34 84 2.35 92 2.36 128 2.38
97 0.813 0.120 0.602- 101 2.37 100 2.39 68 2.40 109 2.40
98 0.938 0.125 0.402- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.117 0.667- 112 2.33 1 2.36 104 2.38 97 2.39
101 0.813 0.000 0.531- 102 2.33 70 2.33 121 2.35 97 2.37
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.978 0.999 0.737- 8 2.34 124 2.38 100 2.38
105 0.814 0.376 0.595- 117 2.35 109 2.35 76 2.36 108 2.39
106 0.938 0.375 0.402- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.381 0.669- 112 2.32 105 2.39 9 2.40 120 2.41
109 0.813 0.247 0.534- 105 2.35 110 2.37 78 2.38 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 13 2.36 109 2.37
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.889 0.247 0.709- 80 2.29 108 2.32 100 2.33
113 0.811 0.626 0.593- 125 2.33 117 2.33 84 2.35 116 2.38
114 0.938 0.625 0.402- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.622 0.665- 128 2.30 120 2.37 17 2.37 113 2.38
117 0.813 0.501 0.530- 118 2.32 86 2.32 113 2.33 105 2.35
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.890 0.505 0.732- 116 2.37 108 2.41 88 2.42
121 0.812 0.882 0.601- 101 2.35 92 2.39 125 2.40 124 2.40
122 0.938 0.875 0.402- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.882 0.667- 128 2.33 25 2.35 104 2.38 121 2.40
125 0.812 0.755 0.534- 113 2.33 94 2.36 126 2.37 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.37
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.752 0.706- 116 2.30 124 2.33 96 2.38
129 0.709 0.750 0.831- 133 1.50 96 2.34 130 2.53 131 2.77
130 0.545 0.733 0.841- 129 2.53
131 0.840 0.627 0.846- 129 2.77
132 0.695 0.497 0.792- 88 1.51
133 0.719 0.843 0.853- 129 1.50
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)
0.062859750 0.131312580 0.598774200
0.187572980 0.125243120 0.402487720
0.062572980 0.125243120 0.336693670
0.189300690 0.129263410 0.665367640
0.062696500 0.000243730 0.535833400
0.187572980 0.000243120 0.467520330
0.062572980 0.000243120 0.270850860
0.123711960 0.002012060 0.703832250
0.062605370 0.376233390 0.604458010
0.187572980 0.375243120 0.402487720
0.062572980 0.375243120 0.336693670
0.193565290 0.368366570 0.666375750
0.062311040 0.254832760 0.533161150
0.187572980 0.250243120 0.467520330
0.062572980 0.250243120 0.270850860
0.233514640 0.247827780 0.729451230
0.061546720 0.624005920 0.602476710
0.187572980 0.625243120 0.402487720
0.062572980 0.625243120 0.336693670
0.191429420 0.624984130 0.664437960
0.063107400 0.499573570 0.535739350
0.187572980 0.500243120 0.467520330
0.062572980 0.500243120 0.270850860
0.258157930 0.497065900 0.699782800
0.061564600 0.868572330 0.597891170
0.187572980 0.875243120 0.402487720
0.062572980 0.875243120 0.336693670
0.186493210 0.874584190 0.664258100
0.062330220 0.745549940 0.532573580
0.187572980 0.750243120 0.467520330
0.062572980 0.750243120 0.270850860
0.252215190 0.750481370 0.707143770
0.312355050 0.118935550 0.598209150
0.437572980 0.125243120 0.402487720
0.312572980 0.125243120 0.336693670
0.438896430 0.123768870 0.663246530
0.312519850 0.999814940 0.529893810
0.437572980 0.000243120 0.467520330
0.312572980 0.000243120 0.270850860
0.502491650 0.996392630 0.703438440
0.314094680 0.374066660 0.594257230
0.437572980 0.375243120 0.402487720
0.312572980 0.375243120 0.336693670
0.433573440 0.383697750 0.666600510
0.312395390 0.246020540 0.532761820
0.437572980 0.250243120 0.467520330
0.312572980 0.250243120 0.270850860
0.380411810 0.251982520 0.705017140
0.315140750 0.627757650 0.593775240
0.437572980 0.625243120 0.402487720
0.312572980 0.625243120 0.336693670
0.431042750 0.622534590 0.667212980
0.312880140 0.500494080 0.531050900
0.437572980 0.500243120 0.467520330
0.312572980 0.500243120 0.270850860
0.402097880 0.502119100 0.736199090
0.312812610 0.880143840 0.598898190
0.437572980 0.875243120 0.402487720
0.312572980 0.875243120 0.336693670
0.436624440 0.869684360 0.665196210
0.312640060 0.754638240 0.532247580
0.437572980 0.750243120 0.467520330
0.312572980 0.750243120 0.270850860
0.401530990 0.748479360 0.729017140
0.564145930 0.131150960 0.597430290
0.687572980 0.125243120 0.402487720
0.562572980 0.125243120 0.336693670
0.684390620 0.115717460 0.666942240
0.562755160 0.000129010 0.535380130
0.687572980 0.000243120 0.467520330
0.562572980 0.000243120 0.270850860
0.647788930 0.997651610 0.735094930
0.562325230 0.376834580 0.602946180
0.687572980 0.375243120 0.402487720
0.562572980 0.375243120 0.336693670
0.692509350 0.379156700 0.663650660
0.562665240 0.255183310 0.532976830
0.687572980 0.250243120 0.467520330
0.562572980 0.250243120 0.270850860
0.740828300 0.247031940 0.703948620
0.561030050 0.624307290 0.604401230
0.687572980 0.625243120 0.402487720
0.562572980 0.625243120 0.336693670
0.692552080 0.622971830 0.664550350
0.562438870 0.501186370 0.535824340
0.687572980 0.500243120 0.467520330
0.562572980 0.500243120 0.270850860
0.733223880 0.500159400 0.725098500
0.563082840 0.869482130 0.598209170
0.687572980 0.875243120 0.402487720
0.562572980 0.875243120 0.336693670
0.685022690 0.878875420 0.666770490
0.562317040 0.745343650 0.533221120
0.687572980 0.750243120 0.467520330
0.562572980 0.750243120 0.270850860
0.729687020 0.750658790 0.719921040
0.813294680 0.120345530 0.602036740
0.937572980 0.125243120 0.402487720
0.812572980 0.125243120 0.336693670
0.941437800 0.116670490 0.667332650
0.812663520 0.000429680 0.530646010
0.937572980 0.000243120 0.467520330
0.812572980 0.000243120 0.270850860
0.978196260 0.999060710 0.736542690
0.814447680 0.376341290 0.594575680
0.937572980 0.375243120 0.402487720
0.812572980 0.375243120 0.336693670
0.933182910 0.381199880 0.668656770
0.812839580 0.246919760 0.534242150
0.937572980 0.250243120 0.467520330
0.812572980 0.250243120 0.270850860
0.889447620 0.247486230 0.709341360
0.811233290 0.626419990 0.593344730
0.937572980 0.625243120 0.402487720
0.812572980 0.625243120 0.336693670
0.932016580 0.621713080 0.664546400
0.812861160 0.501369230 0.529930210
0.937572980 0.500243120 0.467520330
0.812572980 0.500243120 0.270850860
0.890213270 0.505280380 0.732139110
0.812379740 0.881668270 0.601343360
0.937572980 0.875243120 0.402487720
0.812572980 0.875243120 0.336693670
0.941139700 0.882445140 0.666910830
0.812261340 0.754942820 0.533807490
0.937572980 0.750243120 0.467520330
0.812572980 0.750243120 0.270850860
0.883359070 0.752176250 0.705523860
0.708893930 0.750015400 0.830943380
0.545354090 0.733209690 0.841174880
0.839763730 0.627282640 0.846215300
0.694948400 0.496872120 0.791902640
0.719479760 0.842596220 0.852726260
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)
0.06285975 0.13131258 0.59877420
0.18757298 0.12524312 0.40248772
0.06257298 0.12524312 0.33669367
0.18930069 0.12926341 0.66536764
0.06269650 0.00024373 0.53583340
0.18757298 0.00024312 0.46752033
0.06257298 0.00024312 0.27085086
0.12371196 0.00201206 0.70383225
0.06260537 0.37623339 0.60445801
0.18757298 0.37524312 0.40248772
0.06257298 0.37524312 0.33669367
0.19356529 0.36836657 0.66637575
0.06231104 0.25483276 0.53316115
0.18757298 0.25024312 0.46752033
0.06257298 0.25024312 0.27085086
0.23351464 0.24782778 0.72945123
0.06154672 0.62400592 0.60247671
0.18757298 0.62524312 0.40248772
0.06257298 0.62524312 0.33669367
0.19142942 0.62498413 0.66443796
0.06310740 0.49957357 0.53573935
0.18757298 0.50024312 0.46752033
0.06257298 0.50024312 0.27085086
0.25815793 0.49706590 0.69978280
0.06156460 0.86857233 0.59789117
0.18757298 0.87524312 0.40248772
0.06257298 0.87524312 0.33669367
0.18649321 0.87458419 0.66425810
0.06233022 0.74554994 0.53257358
0.18757298 0.75024312 0.46752033
0.06257298 0.75024312 0.27085086
0.25221519 0.75048137 0.70714377
0.31235505 0.11893555 0.59820915
0.43757298 0.12524312 0.40248772
0.31257298 0.12524312 0.33669367
0.43889643 0.12376887 0.66324653
0.31251985 0.99981494 0.52989381
0.43757298 0.00024312 0.46752033
0.31257298 0.00024312 0.27085086
0.50249165 0.99639263 0.70343844
0.31409468 0.37406666 0.59425723
0.43757298 0.37524312 0.40248772
0.31257298 0.37524312 0.33669367
0.43357344 0.38369775 0.66660051
0.31239539 0.24602054 0.53276182
0.43757298 0.25024312 0.46752033
0.31257298 0.25024312 0.27085086
0.38041181 0.25198252 0.70501714
0.31514075 0.62775765 0.59377524
0.43757298 0.62524312 0.40248772
0.31257298 0.62524312 0.33669367
0.43104275 0.62253459 0.66721298
0.31288014 0.50049408 0.53105090
0.43757298 0.50024312 0.46752033
0.31257298 0.50024312 0.27085086
0.40209788 0.50211910 0.73619909
0.31281261 0.88014384 0.59889819
0.43757298 0.87524312 0.40248772
0.31257298 0.87524312 0.33669367
0.43662444 0.86968436 0.66519621
0.31264006 0.75463824 0.53224758
0.43757298 0.75024312 0.46752033
0.31257298 0.75024312 0.27085086
0.40153099 0.74847936 0.72901714
0.56414593 0.13115096 0.59743029
0.68757298 0.12524312 0.40248772
0.56257298 0.12524312 0.33669367
0.68439062 0.11571746 0.66694224
0.56275516 0.00012901 0.53538013
0.68757298 0.00024312 0.46752033
0.56257298 0.00024312 0.27085086
0.64778893 0.99765161 0.73509493
0.56232523 0.37683458 0.60294618
0.68757298 0.37524312 0.40248772
0.56257298 0.37524312 0.33669367
0.69250935 0.37915670 0.66365066
0.56266524 0.25518331 0.53297683
0.68757298 0.25024312 0.46752033
0.56257298 0.25024312 0.27085086
0.74082830 0.24703194 0.70394862
0.56103005 0.62430729 0.60440123
0.68757298 0.62524312 0.40248772
0.56257298 0.62524312 0.33669367
0.69255208 0.62297183 0.66455035
0.56243887 0.50118637 0.53582434
0.68757298 0.50024312 0.46752033
0.56257298 0.50024312 0.27085086
0.73322388 0.50015940 0.72509850
0.56308284 0.86948213 0.59820917
0.68757298 0.87524312 0.40248772
0.56257298 0.87524312 0.33669367
0.68502269 0.87887542 0.66677049
0.56231704 0.74534365 0.53322112
0.68757298 0.75024312 0.46752033
0.56257298 0.75024312 0.27085086
0.72968702 0.75065879 0.71992104
0.81329468 0.12034553 0.60203674
0.93757298 0.12524312 0.40248772
0.81257298 0.12524312 0.33669367
0.94143780 0.11667049 0.66733265
0.81266352 0.00042968 0.53064601
0.93757298 0.00024312 0.46752033
0.81257298 0.00024312 0.27085086
0.97819626 0.99906071 0.73654269
0.81444768 0.37634129 0.59457568
0.93757298 0.37524312 0.40248772
0.81257298 0.37524312 0.33669367
0.93318291 0.38119988 0.66865677
0.81283958 0.24691976 0.53424215
0.93757298 0.25024312 0.46752033
0.81257298 0.25024312 0.27085086
0.88944762 0.24748623 0.70934136
0.81123329 0.62641999 0.59334473
0.93757298 0.62524312 0.40248772
0.81257298 0.62524312 0.33669367
0.93201658 0.62171308 0.66454640
0.81286116 0.50136923 0.52993021
0.93757298 0.50024312 0.46752033
0.81257298 0.50024312 0.27085086
0.89021327 0.50528038 0.73213911
0.81237974 0.88166827 0.60134336
0.93757298 0.87524312 0.40248772
0.81257298 0.87524312 0.33669367
0.94113970 0.88244514 0.66691083
0.81226134 0.75494282 0.53380749
0.93757298 0.75024312 0.46752033
0.81257298 0.75024312 0.27085086
0.88335907 0.75217625 0.70552386
0.70889393 0.75001540 0.83094338
0.54535409 0.73320969 0.84117488
0.83976373 0.62728264 0.84621530
0.69494840 0.49687212 0.79190264
0.71947976 0.84259622 0.85272626
position of ions in cartesian coordinates (Angst):
0.96559365 2.01710305 12.49157946
2.88132355 1.92386959 8.39666662
0.96118855 1.92386959 7.02407641
2.90786304 1.98562558 13.88084648
0.96308595 0.00374396 11.17851352
2.88132355 0.00373459 9.75337172
0.96118855 0.00373459 5.65046897
1.90034931 0.03090741 14.68329209
0.96168610 5.77935120 12.61015465
2.88132355 5.76413959 8.39666662
0.96118855 5.76413959 7.02407641
2.97337190 5.65850835 13.90187759
0.95716487 3.91450641 11.12276526
2.88132355 3.84400459 9.75337172
0.96118855 3.84400459 5.65046897
3.58703707 3.80690235 15.21775320
0.94542409 9.58540486 12.56882093
2.88132355 9.60440959 8.39666662
0.96118855 9.60440959 7.02407641
2.94056263 9.60043122 13.86145157
0.96939782 7.67398957 11.17655146
2.88132355 7.68427459 9.75337172
0.96118855 7.68427459 5.65046897
3.96558462 7.63546906 14.59881279
0.94569875 13.34220905 12.47315776
2.88132355 13.44467959 8.39666662
0.96118855 13.44467959 7.02407641
2.86473712 13.43455771 13.85769934
0.95745950 11.45245227 11.11050742
2.88132355 11.52454459 9.75337172
0.96118855 11.52454459 5.65046897
3.87429771 11.52820436 14.75237676
4.79811091 1.82697850 12.47979143
6.72159355 1.92386959 8.39666662
4.80145855 1.92386959 7.02407641
6.74192317 1.90122351 13.83659605
4.80064242 15.35823728 11.05460227
6.72159355 0.00373459 9.75337172
4.80145855 0.00373459 5.65046897
7.71881443 15.30566690 14.67507646
4.82483351 5.74606789 12.39734679
6.72159355 5.76413959 8.39666662
4.80145855 5.76413959 7.02407641
6.66015630 5.89401183 13.90656651
4.79873058 3.77914120 11.11443447
6.72159355 3.84400459 9.75337172
4.80145855 3.84400459 5.65046897
5.84353625 3.87072365 14.70801117
4.84090227 9.64303548 12.38729155
6.72159355 9.60440959 8.39666662
4.80145855 9.60440959 7.02407641
6.62128217 9.56280364 13.91934381
4.80617686 7.68812960 11.07874139
6.72159355 7.68427459 9.75337172
4.80145855 7.68427459 5.65046897
6.17665770 7.71309166 15.35852652
4.80513953 13.51995994 12.49416613
6.72159355 13.44467959 8.39666662
4.80145855 13.44467959 7.02407641
6.70702295 13.35929103 13.87727012
4.80248897 11.59205838 11.10370643
6.72159355 11.52454459 9.75337172
4.80145855 11.52454459 5.65046897
6.16794966 11.49745133 15.20869725
8.66589076 2.01462039 12.46354292
10.56186355 1.92386959 8.39666662
8.64172855 1.92386959 7.02407641
10.51297907 1.77754516 13.91369566
8.64452703 0.00198173 11.16905744
10.56186355 0.00373459 9.75337172
8.64172855 0.00373459 5.65046897
9.95073758 15.32500619 15.33549162
8.63792284 5.78858613 12.57861497
10.56186355 5.76413959 8.39666662
8.64172855 5.76413959 7.02407641
10.63769153 5.82425640 13.84502698
8.64314576 3.91989124 11.11891999
10.56186355 3.84400459 9.75337172
8.64172855 3.84400459 5.65046897
11.37992278 3.79467739 14.68571979
8.61802748 9.59003423 12.60897011
10.56186355 9.60440959 8.39666662
8.64172855 9.60440959 7.02407641
10.63834791 9.56952012 13.86379624
8.63966848 7.69876392 11.17832452
10.56186355 7.68427459 9.75337172
8.64172855 7.68427459 5.65046897
11.26311068 7.68298856 15.12694690
8.64956055 13.35618456 12.47979185
10.56186355 13.44467959 8.39666662
8.64172855 13.44467959 7.02407641
10.52268834 13.50047564 13.91011262
8.63779704 11.44928344 11.12401635
10.56186355 11.52454459 9.75337172
8.64172855 11.52454459 5.65046897
11.20878069 11.53092973 15.01893514
12.49308464 1.84863731 12.55964231
14.40213355 1.92386959 8.39666662
12.48199855 1.92386959 7.02407641
14.46150136 1.79218473 13.92184036
12.48338934 0.00660035 11.07029461
14.40213355 0.00373459 9.75337172
12.48199855 0.00373459 5.65046897
15.02615101 15.34665149 15.36569468
12.51079597 5.78100866 12.40399027
14.40213355 5.76413959 8.39666662
12.48199855 5.76413959 7.02407641
14.33469734 5.85564185 13.94946404
12.48609382 3.79295419 11.14531699
14.40213355 3.84400459 9.75337172
12.48199855 3.84400459 5.65046897
13.66287605 3.80165578 14.79822271
12.46141947 9.62248758 12.37831029
14.40213355 9.60440959 8.39666662
12.48199855 9.60440959 7.02407641
14.31678125 9.55018436 13.86371383
12.48642531 7.70157285 11.05536165
14.40213355 7.68427459 9.75337172
12.48199855 7.68427459 5.65046897
13.67463726 7.76165234 15.27382754
12.47903018 13.54337683 12.54517707
14.40213355 13.44467959 8.39666662
12.48199855 13.44467959 7.02407641
14.45692222 13.55531039 13.91304038
12.47721142 11.59673705 11.13624915
14.40213355 11.52454459 9.75337172
12.48199855 11.52454459 5.65046897
13.56934934 11.55423955 14.71858233
10.88937637 11.52104656 17.33507432
8.37722780 11.26289270 17.54852305
12.89967784 9.63573882 17.65367589
10.67515797 7.63249239 16.52060952
11.05198615 12.94318794 17.78950702
--------------------------------------------------------------------------------------------------------
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 177386. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12540. kBytes
fftplans : 21749. kBytes
grid : 51206. kBytes
one-center: 1078. kBytes
wavefun : 60813. kBytes
INWAV: cpu time 0.0000: real time 0.0000
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 1591
Maximum index for augmentation-charges 865 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0181: real time 0.0181
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.0689: real time 1.0679
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 7.0898: real time 7.1092
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 8.1952: real time 8.2136
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1583069E+04 (-0.1256628E+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 = 24356.19473066
-Hartree energ DENC = -37572.22546540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.56896641
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = 0.01103074
eigenvalues EBANDS = -351.88230030
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1583.06866345 eV
energy without entropy = 1583.05763271 energy(sigma->0) = 1583.06498653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 7.2480: real time 7.2642
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 7.2489: real time 7.2651
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2072347E+04 (-0.1982800E+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 = 24356.19473066
-Hartree energ DENC = -37572.22546540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.56896641
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.01988376
eigenvalues EBANDS = -2424.19826453
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.27821528 eV
energy without entropy = -489.25833152 energy(sigma->0) = -489.27158736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 7.6406: real time 7.6597
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 7.6415: real time 7.6605
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1745040E+03 (-0.1700348E+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 = 24356.19473066
-Hartree energ DENC = -37572.22546540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.56896641
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.10635138
eigenvalues EBANDS = -2598.61574697
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.78216534 eV
energy without entropy = -663.67581396 energy(sigma->0) = -663.74671488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 8.3621: real time 8.3865
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 8.3630: real time 8.3874
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8716694E+01 (-0.8654730E+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 = 24356.19473066
-Hartree energ DENC = -37572.22546540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.56896641
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.11370832
eigenvalues EBANDS = -2607.32508441
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.49885972 eV
energy without entropy = -672.38515140 energy(sigma->0) = -672.46095695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 7.5371: real time 7.5707
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.2789: real time 0.2885
MIXING: cpu time 0.0377: real time 0.0377
--------------------------------------------
LOOP: cpu time 7.8557: real time 7.8990
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2050737E+00 (-0.2044303E+00)
number of electron 531.9999893 magnetization
augmentation part -34.0949650 magnetization
Broyden mixing:
rms(total) = 0.41125E+01 rms(broyden)= 0.41123E+01
rms(prec ) = 0.43122E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -37572.22546540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1244.56896641
PAW double counting = 11916.09433128 -9594.01366302
entropy T*S EENTRO = -0.11481642
eigenvalues EBANDS = -2607.52904997
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.70393338 eV
energy without entropy = -672.58911696 energy(sigma->0) = -672.66566124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.5779: real time 0.5776
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 6.9756: real time 6.9925
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1657: real time 0.1765
MIXING: cpu time 0.0234: real time 0.0234
--------------------------------------------
LOOP: cpu time 7.7779: real time 7.8053
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1348444E+02 (-0.2655678E+01)
number of electron 531.9999899 magnetization
augmentation part -33.8373614 magnetization
Broyden mixing:
rms(total) = 0.24871E+01 rms(broyden)= 0.24871E+01
rms(prec ) = 0.25765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2060
2.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -37827.06075455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1230.55281479
PAW double counting = 25689.87314946 -23374.00227779
entropy T*S EENTRO = -0.16745493
eigenvalues EBANDS = -2346.96304037
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.21949642 eV
energy without entropy = -659.05204149 energy(sigma->0) = -659.16367811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.5476: real time 0.5473
SETDIJ: cpu time 0.0366: real time 0.0366
EDDAV: cpu time 6.6797: real time 6.7018
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2413: real time 0.2521
MIXING: cpu time 0.0439: real time 0.0439
--------------------------------------------
LOOP: cpu time 7.5510: real time 7.5836
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1098178E+01 (-0.2050897E+01)
number of electron 531.9999883 magnetization
augmentation part -33.4775927 magnetization
Broyden mixing:
rms(total) = 0.94865E+00 rms(broyden)= 0.94858E+00
rms(prec ) = 0.13978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
2.4466 0.6000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38005.68201968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1212.09883788
PAW double counting = 49749.18107575 -47439.74081639
entropy T*S EENTRO = 0.16191708
eigenvalues EBANDS = -2179.59633389
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.12131845 eV
energy without entropy = -658.28323553 energy(sigma->0) = -658.17529081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.4720: real time 0.4728
SETDIJ: cpu time 0.0331: real time 0.0331
EDDAV: cpu time 7.0032: real time 7.0240
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.2578: real time 0.2783
MIXING: cpu time 0.0267: real time 0.0267
--------------------------------------------
LOOP: cpu time 7.7956: real time 7.8377
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2227820E+01 (-0.1095842E+01)
number of electron 531.9999900 magnetization
augmentation part -33.4559977 magnetization
Broyden mixing:
rms(total) = 0.42919E+00 rms(broyden)= 0.42905E+00
rms(prec ) = 0.65077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4813 0.6279 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38029.25565524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1207.24364975
PAW double counting = 56992.43596980 -54684.11903800
entropy T*S EENTRO = -0.15810119
eigenvalues EBANDS = -2157.20672046
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.89349828 eV
energy without entropy = -655.73539709 energy(sigma->0) = -655.84079788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.4640: real time 0.4637
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 7.0836: real time 7.1015
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1729: real time 0.1832
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 7.7776: real time 7.8056
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2592079E+00 (-0.3819690E+00)
number of electron 531.9999892 magnetization
augmentation part -33.4065950 magnetization
Broyden mixing:
rms(total) = 0.32971E+00 rms(broyden)= 0.32968E+00
rms(prec ) = 0.38095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.4724 0.7782 0.7782 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38042.85305952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.24319488
PAW double counting = 58850.71230318 -56542.24611562
entropy T*S EENTRO = 0.02467332
eigenvalues EBANDS = -2144.68259338
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63429035 eV
energy without entropy = -655.65896367 energy(sigma->0) = -655.64251479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.4662: real time 0.4658
SETDIJ: cpu time 0.0321: real time 0.0321
EDDAV: cpu time 6.6483: real time 6.6676
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1699: real time 0.1772
MIXING: cpu time 0.0277: real time 0.0277
--------------------------------------------
LOOP: cpu time 7.3453: real time 7.3717
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3163363E-01 (-0.8568134E-01)
number of electron 531.9999893 magnetization
augmentation part -33.4109839 magnetization
Broyden mixing:
rms(total) = 0.25109E+00 rms(broyden)= 0.25107E+00
rms(prec ) = 0.29450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.4074 1.1092 1.1092 0.5110 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38044.72304415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.16296738
PAW double counting = 59125.23678579 -56816.48748285
entropy T*S EENTRO = 0.02171165
eigenvalues EBANDS = -2143.14135633
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.60265672 eV
energy without entropy = -655.62436836 energy(sigma->0) = -655.60989393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4533: real time 0.4539
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 6.8717: real time 6.8907
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1737: real time 0.1837
MIXING: cpu time 0.0263: real time 0.0263
--------------------------------------------
LOOP: cpu time 7.5605: real time 7.5902
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3090111E-01 (-0.3507157E-01)
number of electron 531.9999893 magnetization
augmentation part -33.4178596 magnetization
Broyden mixing:
rms(total) = 0.16926E+00 rms(broyden)= 0.16924E+00
rms(prec ) = 0.21514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.2757 1.4762 1.4762 0.6967 0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38047.94121494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.31631888
PAW double counting = 58914.03380471 -56604.92653507
entropy T*S EENTRO = -0.01300195
eigenvalues EBANDS = -2140.06218604
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.57175561 eV
energy without entropy = -655.55875366 energy(sigma->0) = -655.56742162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.4659: real time 0.4658
SETDIJ: cpu time 0.0348: real time 0.0347
EDDAV: cpu time 6.8501: real time 6.8667
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1757: real time 0.1836
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 7.5549: real time 7.5793
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1329387E-02 (-0.2540330E-01)
number of electron 531.9999894 magnetization
augmentation part -33.4282825 magnetization
Broyden mixing:
rms(total) = 0.10435E+00 rms(broyden)= 0.10432E+00
rms(prec ) = 0.15935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.9341 1.7262 1.7262 0.7276 0.5778 0.4006 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38054.20482430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.40860857
PAW double counting = 58628.41956748 -56318.97386412
entropy T*S EENTRO = -0.01016355
eigenvalues EBANDS = -2134.04622971
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.57042622 eV
energy without entropy = -655.56026267 energy(sigma->0) = -655.56703837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4615: real time 0.4611
SETDIJ: cpu time 0.0321: real time 0.0321
EDDAV: cpu time 6.7938: real time 6.8133
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1806: real time 0.1919
MIXING: cpu time 0.0319: real time 0.0320
--------------------------------------------
LOOP: cpu time 7.5012: real time 7.5315
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1833190E-01 (-0.1544046E-01)
number of electron 531.9999894 magnetization
augmentation part -33.4354972 magnetization
Broyden mixing:
rms(total) = 0.56274E-01 rms(broyden)= 0.56255E-01
rms(prec ) = 0.76551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.1620 2.1620 1.2266 0.8282 0.8282 0.3990 0.3990 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38059.26044194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.32429458
PAW double counting = 58553.86225457 -56244.26547443
entropy T*S EENTRO = -0.01112864
eigenvalues EBANDS = -2129.20670587
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55209432 eV
energy without entropy = -655.54096569 energy(sigma->0) = -655.54838478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.5659: real time 0.5657
SETDIJ: cpu time 0.0347: real time 0.0347
EDDAV: cpu time 6.5358: real time 6.5593
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.2837: real time 0.2983
MIXING: cpu time 0.0351: real time 0.0350
--------------------------------------------
LOOP: cpu time 7.4569: real time 7.4945
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.4141811E-02 (-0.3503215E-02)
number of electron 531.9999894 magnetization
augmentation part -33.4385706 magnetization
Broyden mixing:
rms(total) = 0.42837E-01 rms(broyden)= 0.42833E-01
rms(prec ) = 0.49981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.1048 2.1048 1.2837 0.9866 0.9866 0.6142 0.3962 0.3791 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38062.67421322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.17167242
PAW double counting = 58544.08734375 -56234.45036806
entropy T*S EENTRO = -0.00718393
eigenvalues EBANDS = -2125.98555519
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54795251 eV
energy without entropy = -655.54076859 energy(sigma->0) = -655.54555787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6067: real time 0.6065
SETDIJ: cpu time 0.0329: real time 0.0329
EDDAV: cpu time 6.5774: real time 6.5913
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1698: real time 0.1767
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 7.4191: real time 7.4397
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6547813E-03 (-0.1006500E-02)
number of electron 531.9999894 magnetization
augmentation part -33.4389429 magnetization
Broyden mixing:
rms(total) = 0.36778E-01 rms(broyden)= 0.36777E-01
rms(prec ) = 0.42948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
1.9453 1.9453 1.7792 1.1526 1.1526 0.6323 0.5176 0.4199 0.3732 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38065.24088115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1206.06619771
PAW double counting = 58489.47457404 -56179.85480862
entropy T*S EENTRO = -0.00834374
eigenvalues EBANDS = -2123.50533712
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54729773 eV
energy without entropy = -655.53895399 energy(sigma->0) = -655.54451648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.4783: real time 0.4781
SETDIJ: cpu time 0.0328: real time 0.0328
EDDAV: cpu time 6.5963: real time 6.6104
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1738: real time 0.1832
MIXING: cpu time 0.0284: real time 0.0283
--------------------------------------------
LOOP: cpu time 7.3109: real time 7.3341
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3290246E-03 (-0.7805679E-03)
number of electron 531.9999894 magnetization
augmentation part -33.4387608 magnetization
Broyden mixing:
rms(total) = 0.24784E-01 rms(broyden)= 0.24783E-01
rms(prec ) = 0.32832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
2.5517 2.5517 1.8188 1.3406 0.8508 0.8508 0.7718 0.2934 0.4158 0.3852
0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38068.51922807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.97105594
PAW double counting = 58369.70352068 -56060.10226129
entropy T*S EENTRO = -0.00871421
eigenvalues EBANDS = -2120.30358448
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54762676 eV
energy without entropy = -655.53891254 energy(sigma->0) = -655.54472202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.4636: real time 0.4633
SETDIJ: cpu time 0.0318: real time 0.0317
EDDAV: cpu time 6.9850: real time 7.0025
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1714: real time 0.1801
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 7.6874: real time 7.7132
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1189477E-02 (-0.9243325E-03)
number of electron 531.9999894 magnetization
augmentation part -33.4378472 magnetization
Broyden mixing:
rms(total) = 0.19699E-01 rms(broyden)= 0.19695E-01
rms(prec ) = 0.31641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.7207 2.7207 1.5652 1.5652 0.9501 0.9501 0.7573 0.5076 0.4065 0.3817
0.2895 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38073.60248789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.84812381
PAW double counting = 58218.59194818 -55908.98647528
entropy T*S EENTRO = -0.00628042
eigenvalues EBANDS = -2115.35109357
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54881623 eV
energy without entropy = -655.54253581 energy(sigma->0) = -655.54672276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.4669: real time 0.4667
SETDIJ: cpu time 0.0347: real time 0.0347
EDDAV: cpu time 6.6306: real time 6.6473
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1811: real time 0.1912
MIXING: cpu time 0.0290: real time 0.0291
--------------------------------------------
LOOP: cpu time 7.3435: real time 7.3702
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6406858E-03 (-0.5302647E-03)
number of electron 531.9999894 magnetization
augmentation part -33.4378190 magnetization
Broyden mixing:
rms(total) = 0.12146E-01 rms(broyden)= 0.12143E-01
rms(prec ) = 0.16443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.6741 2.6741 1.4934 1.4934 1.0782 1.0782 0.7114 0.7114 0.4423 0.3899
0.3899 0.2932 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38077.35587655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.75913711
PAW double counting = 58169.79308564 -55860.16133814
entropy T*S EENTRO = -0.00848348
eigenvalues EBANDS = -2111.71012246
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54817555 eV
energy without entropy = -655.53969207 energy(sigma->0) = -655.54534772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6781: real time 0.6774
SETDIJ: cpu time 0.0356: real time 0.0356
EDDAV: cpu time 8.5062: real time 8.5417
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.4223: real time 0.4491
MIXING: cpu time 0.1867: real time 0.1866
--------------------------------------------
LOOP: cpu time 9.8320: real time 9.8933
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9483030E-04 (-0.1005195E-03)
number of electron 531.9999894 magnetization
augmentation part -33.4377351 magnetization
Broyden mixing:
rms(total) = 0.83368E-02 rms(broyden)= 0.83362E-02
rms(prec ) = 0.11615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.6545 2.6545 1.4023 1.4023 1.3084 1.3084 0.7643 0.7643 0.4881 0.4074
0.4074 0.3663 0.2943 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38078.26807955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.73585899
PAW double counting = 58199.54856588 -55889.90902118
entropy T*S EENTRO = -0.00900273
eigenvalues EBANDS = -2110.82857037
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54827038 eV
energy without entropy = -655.53926765 energy(sigma->0) = -655.54526947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.6654: real time 1.6765
SETDIJ: cpu time 0.0713: real time 0.0713
EDDAV: cpu time 10.5061: real time 10.5768
DOS: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 0.4134: real time 0.4267
MIXING: cpu time 0.2142: real time 0.2141
--------------------------------------------
LOOP: cpu time 12.8767: real time 12.9714
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5279266E-03 (-0.4529841E-04)
number of electron 531.9999894 magnetization
augmentation part -33.4372119 magnetization
Broyden mixing:
rms(total) = 0.54998E-02 rms(broyden)= 0.54995E-02
rms(prec ) = 0.86469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.8550 2.3926 1.9349 1.6566 1.6566 0.9907 0.8143 0.8143 0.7396 0.4821
0.4121 0.3804 0.3804 0.2939 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38079.45936696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.71387361
PAW double counting = 58212.09787093 -55902.45714889
entropy T*S EENTRO = -0.00816996
eigenvalues EBANDS = -2109.66180637
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.54879831 eV
energy without entropy = -655.54062835 energy(sigma->0) = -655.54607499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 2.5541: real time 2.5647
SETDIJ: cpu time 0.1507: real time 0.1507
EDDAV: cpu time 10.0227: real time 10.1118
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3310: real time 0.3678
MIXING: cpu time 0.2103: real time 0.2142
--------------------------------------------
LOOP: cpu time 13.2735: real time 13.4140
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1328501E-02 (-0.4283732E-04)
number of electron 531.9999894 magnetization
augmentation part -33.4361964 magnetization
Broyden mixing:
rms(total) = 0.41965E-02 rms(broyden)= 0.41962E-02
rms(prec ) = 0.63220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
3.4971 2.5316 2.5316 1.5280 1.5280 0.9516 0.9516 0.8788 0.8788 0.5577
0.4399 0.4177 0.3754 0.3754 0.2938 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38082.09116593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.67862025
PAW double counting = 58201.35444008 -55891.71508031
entropy T*S EENTRO = -0.00857500
eigenvalues EBANDS = -2107.06482195
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55012681 eV
energy without entropy = -655.54155181 energy(sigma->0) = -655.54726847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 2.2216: real time 2.2359
SETDIJ: cpu time 0.1366: real time 0.1414
EDDAV: cpu time 9.8451: real time 9.9454
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.3484: real time 0.3595
MIXING: cpu time 0.2307: real time 0.2344
--------------------------------------------
LOOP: cpu time 12.7872: real time 12.9216
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1257359E-02 (-0.2302734E-04)
number of electron 531.9999894 magnetization
augmentation part -33.4353726 magnetization
Broyden mixing:
rms(total) = 0.42536E-02 rms(broyden)= 0.42534E-02
rms(prec ) = 0.50828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
3.5087 2.3917 2.3917 1.3979 1.3979 1.4209 0.9472 0.9472 0.7649 0.7649
0.5329 0.4485 0.3916 0.3916 0.3650 0.2939 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38084.36762561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65632622
PAW double counting = 58177.75569719 -55868.11636925
entropy T*S EENTRO = -0.00903416
eigenvalues EBANDS = -2104.81142266
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55138417 eV
energy without entropy = -655.54235000 energy(sigma->0) = -655.54837278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 2.0371: real time 2.0556
SETDIJ: cpu time 0.0882: real time 0.0881
EDDAV: cpu time 8.1414: real time 8.2201
DOS: cpu time 0.0028: real time 0.0029
CHARGE: cpu time 0.3178: real time 0.3403
MIXING: cpu time 0.2223: real time 0.2262
--------------------------------------------
LOOP: cpu time 10.8115: real time 10.9351
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2711559E-03 (-0.3366444E-05)
number of electron 531.9999894 magnetization
augmentation part -33.4354545 magnetization
Broyden mixing:
rms(total) = 0.31324E-02 rms(broyden)= 0.31323E-02
rms(prec ) = 0.39257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1228
3.6957 2.4644 2.0243 2.0243 1.5821 1.5821 0.9536 0.9536 0.8140 0.8140
0.6205 0.5228 0.4208 0.4208 0.3760 0.3700 0.2938 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38084.65688094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65690589
PAW double counting = 58171.87262761 -55862.23100236
entropy T*S EENTRO = -0.00903202
eigenvalues EBANDS = -2104.52415828
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55165532 eV
energy without entropy = -655.54262330 energy(sigma->0) = -655.54864465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.9623: real time 1.9684
SETDIJ: cpu time 0.1129: real time 0.1131
EDDAV: cpu time 8.2320: real time 8.3209
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.3536: real time 0.3745
MIXING: cpu time 0.1896: real time 0.1934
--------------------------------------------
LOOP: cpu time 10.8543: real time 10.9744
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6268748E-03 (-0.5100855E-05)
number of electron 531.9999894 magnetization
augmentation part -33.4356710 magnetization
Broyden mixing:
rms(total) = 0.18396E-02 rms(broyden)= 0.18396E-02
rms(prec ) = 0.25429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
4.6964 2.5774 2.5434 2.5434 1.5974 1.5974 1.0899 0.9561 0.9561 0.7980
0.7980 0.5477 0.4950 0.4338 0.4046 0.3824 0.3679 0.2939 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38085.29008216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65705280
PAW double counting = 58162.27077859 -55852.62415950
entropy T*S EENTRO = -0.00903104
eigenvalues EBANDS = -2103.89643184
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55228220 eV
energy without entropy = -655.54325115 energy(sigma->0) = -655.54927185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.9763: real time 1.9834
SETDIJ: cpu time 0.1196: real time 0.1201
EDDAV: cpu time 7.5776: real time 7.6311
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3142: real time 0.3343
MIXING: cpu time 0.1945: real time 0.1943
--------------------------------------------
LOOP: cpu time 10.1871: real time 10.2680
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9171631E-03 (-0.9142741E-05)
number of electron 531.9999894 magnetization
augmentation part -33.4358311 magnetization
Broyden mixing:
rms(total) = 0.24333E-02 rms(broyden)= 0.24333E-02
rms(prec ) = 0.25870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
5.9024 2.8811 2.2354 2.2354 1.5234 1.5234 1.4799 0.9892 0.9892 0.7795
0.7795 0.6463 0.5756 0.4617 0.4329 0.4055 0.3803 0.3689 0.2939 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.39767489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65551829
PAW double counting = 58166.28262151 -55856.63356607
entropy T*S EENTRO = -0.00896720
eigenvalues EBANDS = -2102.79379097
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55319936 eV
energy without entropy = -655.54423216 energy(sigma->0) = -655.55021029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.6747: real time 1.6732
SETDIJ: cpu time 0.1263: real time 0.1263
EDDAV: cpu time 6.5423: real time 6.5956
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3138: real time 0.3277
MIXING: cpu time 0.2168: real time 0.2167
--------------------------------------------
LOOP: cpu time 8.8768: real time 8.9423
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1406599E-03 (-0.1123777E-05)
number of electron 531.9999894 magnetization
augmentation part -33.4357937 magnetization
Broyden mixing:
rms(total) = 0.14809E-02 rms(broyden)= 0.14809E-02
rms(prec ) = 0.15903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
6.1544 2.8484 2.3662 1.8463 1.8463 1.5422 1.5422 1.0089 1.0089 0.7764
0.7764 0.7329 0.6532 0.5052 0.4841 0.4235 0.4093 0.3806 0.3684 0.2769
0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.63092987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65415616
PAW double counting = 58171.15431714 -55861.50670648
entropy T*S EENTRO = -0.00894357
eigenvalues EBANDS = -2102.56061764
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55334002 eV
energy without entropy = -655.54439645 energy(sigma->0) = -655.55035883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.8102: real time 1.8166
SETDIJ: cpu time 0.1116: real time 0.1155
EDDAV: cpu time 5.7383: real time 5.8017
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3198: real time 0.3453
MIXING: cpu time 0.2390: real time 0.2429
--------------------------------------------
LOOP: cpu time 8.2217: real time 8.3248
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7031000E-04 (-0.5337092E-06)
number of electron 531.9999894 magnetization
augmentation part -33.4357233 magnetization
Broyden mixing:
rms(total) = 0.63263E-03 rms(broyden)= 0.63262E-03
rms(prec ) = 0.77910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
6.5511 2.7566 2.4484 2.0623 2.0623 1.6544 1.6544 1.0140 1.0140 0.9256
0.9256 0.7724 0.7724 0.5503 0.2769 0.2939 0.5093 0.4651 0.3685 0.3804
0.4078 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.71501517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65345107
PAW double counting = 58173.09026341 -55863.44346076
entropy T*S EENTRO = -0.00892891
eigenvalues EBANDS = -2102.47651438
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55341033 eV
energy without entropy = -655.54448142 energy(sigma->0) = -655.55043403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.8193: real time 1.8217
SETDIJ: cpu time 0.0684: real time 0.0683
EDDAV: cpu time 6.2199: real time 6.2788
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3036: real time 0.3218
MIXING: cpu time 0.2306: real time 0.2344
--------------------------------------------
LOOP: cpu time 8.6444: real time 8.7275
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1434625E-03 (-0.8028699E-06)
number of electron 531.9999894 magnetization
augmentation part -33.4357161 magnetization
Broyden mixing:
rms(total) = 0.56597E-03 rms(broyden)= 0.56595E-03
rms(prec ) = 0.65158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
7.1829 3.1268 2.5695 2.1864 2.1864 1.5745 1.5745 1.0069 1.0069 1.0232
1.0232 0.8033 0.8033 0.8286 0.5506 0.2939 0.2769 0.4917 0.3684 0.3808
0.4064 0.4517 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.81159967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65396355
PAW double counting = 58174.74556207 -55865.09897858
entropy T*S EENTRO = -0.00896741
eigenvalues EBANDS = -2102.37930322
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55355379 eV
energy without entropy = -655.54458639 energy(sigma->0) = -655.55056466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.7270: real time 1.7375
SETDIJ: cpu time 0.0876: real time 0.0875
EDDAV: cpu time 6.3043: real time 6.3518
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2967: real time 0.3020
MIXING: cpu time 0.2568: real time 0.2605
--------------------------------------------
LOOP: cpu time 8.6753: real time 8.7422
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9024124E-04 (-0.5037703E-06)
number of electron 531.9999894 magnetization
augmentation part -33.4357147 magnetization
Broyden mixing:
rms(total) = 0.50854E-03 rms(broyden)= 0.50853E-03
rms(prec ) = 0.55198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
7.4785 3.4176 2.5242 2.0960 2.0960 1.5540 1.5540 1.3598 1.0933 1.0933
0.9080 0.9080 0.8144 0.8144 0.5611 0.5611 0.2939 0.2769 0.4917 0.3684
0.3808 0.4065 0.4295 0.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.85495704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65484893
PAW double counting = 58176.38585818 -55866.73956999
entropy T*S EENTRO = -0.00897317
eigenvalues EBANDS = -2102.33484964
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55364403 eV
energy without entropy = -655.54467086 energy(sigma->0) = -655.55065298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.9198: real time 1.9267
SETDIJ: cpu time 0.1186: real time 0.1186
EDDAV: cpu time 5.3977: real time 5.4790
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2979: real time 0.3050
MIXING: cpu time 0.2625: real time 0.2664
--------------------------------------------
LOOP: cpu time 7.9994: real time 8.0986
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2567106E-04 (-0.1602861E-06)
number of electron 531.9999894 magnetization
augmentation part -33.4357181 magnetization
Broyden mixing:
rms(total) = 0.25665E-03 rms(broyden)= 0.25664E-03
rms(prec ) = 0.29323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
7.5874 3.4364 2.5103 2.1813 2.1813 1.6159 1.6159 1.5751 1.2753 1.2753
0.9633 0.9633 0.8017 0.8017 0.7688 0.5880 0.2769 0.2939 0.5276 0.4837
0.3685 0.3807 0.4069 0.4265 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.86862376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65494642
PAW double counting = 58175.88396876 -55866.23784656
entropy T*S EENTRO = -0.00895434
eigenvalues EBANDS = -2102.32096394
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55366970 eV
energy without entropy = -655.54471536 energy(sigma->0) = -655.55068492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.8644: real time 1.8797
SETDIJ: cpu time 0.1136: real time 0.1135
EDDAV: cpu time 5.5459: real time 5.6093
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.2975: real time 0.3142
MIXING: cpu time 0.2568: real time 0.2567
--------------------------------------------
LOOP: cpu time 8.0822: real time 8.1773
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1925253E-04 (-0.1904520E-06)
number of electron 531.9999894 magnetization
augmentation part -33.4357257 magnetization
Broyden mixing:
rms(total) = 0.21623E-03 rms(broyden)= 0.21623E-03
rms(prec ) = 0.24298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
7.8012 3.8147 2.7838 2.2371 2.0404 2.0404 1.5808 1.5808 1.3458 1.3458
0.9873 0.9873 0.8122 0.8122 0.7685 0.7685 0.2769 0.2939 0.5591 0.5401
0.3684 0.3807 0.4816 0.4068 0.4274 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.88528761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65458402
PAW double counting = 58173.87434357 -55864.22824676
entropy T*S EENTRO = -0.00895970
eigenvalues EBANDS = -2102.30465099
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55368896 eV
energy without entropy = -655.54472926 energy(sigma->0) = -655.55070239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 1.7219: real time 1.7326
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 4.3410: real time 4.4083
DOS: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 6.1492: real time 6.2271
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8841351E-05 (-0.1159697E-06)
number of electron 531.9999894 magnetization
augmentation part -33.4357257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 121.96319728
Ewald energy TEWEN = 24356.19473066
-Hartree energ DENC = -38086.89642864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1205.65457325
PAW double counting = 58173.67979774 -55864.03364865
entropy T*S EENTRO = -0.00895923
eigenvalues EBANDS = -2102.29358232
atomic energy EATOM = 13951.49576861
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.55369780 eV
energy without entropy = -655.54473856 energy(sigma->0) = -655.55071139
--------------------------------------------------------------------------------------------------------
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 -88.4226 2 -88.1819 3 -87.9139 4 -88.5014 5 -88.4608
6 -88.1801 7 -88.2646 8 -88.9264 9 -88.5848 10 -88.1786
11 -87.9127 12 -88.5172 13 -88.2627 14 -88.1621 15 -88.3004
16 -88.2408 17 -88.6296 18 -88.1766 19 -87.8938 20 -88.6039
21 -88.3978 22 -88.1749 23 -88.2301 24 -88.9894 25 -88.4344
26 -88.1801 27 -87.9031 28 -88.5646 29 -88.2639 30 -88.1717
31 -88.2583 32 -89.0284 33 -88.4179 34 -88.1702 35 -87.9176
36 -88.5120 37 -88.0900 38 -88.1796 39 -88.2274 40 -88.9474
41 -88.3853 42 -88.1768 43 -87.9272 44 -88.4909 45 -88.2691
46 -88.1735 47 -88.2494 48 -88.8969 49 -88.3643 50 -88.1727
51 -87.9262 52 -88.3801 53 -88.1280 54 -88.1436 55 -88.3219
56 -88.0466 57 -88.4445 58 -88.1686 59 -87.9167 60 -88.4800
61 -88.2422 62 -88.1445 63 -88.2507 64 -88.3999 65 -88.3851
66 -88.1769 67 -87.8836 68 -88.4796 69 -88.4160 70 -88.1612
71 -88.2382 72 -88.1429 73 -88.5088 74 -88.1565 75 -87.8862
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81 -88.4625 82 -88.1641 83 -87.9048 84 -88.3358 85 -88.3400
86 -88.1478 87 -88.2283 88 -88.3656 89 -88.3845 90 -88.1685
91 -87.9030 92 -88.3821 93 -88.2230 94 -88.1549 95 -88.2971
96 -88.3717 97 -88.4886 98 -88.1868 99 -87.9290 100 -88.4926
101 -88.1317 102 -88.1890 103 -88.2468 104 -88.1735 105 -88.3068
106 -88.1793 107 -87.9085 108 -88.4582 109 -88.2895 110 -88.1628
111 -88.2491 112 -88.4828 113 -88.2540 114 -88.1634 115 -87.9056
116 -88.4004 117 -88.0574 118 -88.1543 119 -88.2702 120 -88.4735
121 -88.4539 122 -88.1808 123 -87.9280 124 -88.4947 125 -88.2845
126 -88.1791 127 -88.2486 128 -88.8644 129 -89.3265 130 -95.5687
131 -95.5386 132 -35.6215 133 -36.0078
E-fermi : 0.7346 XC(G=0): -5.9222 alpha+bet : -6.4405
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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240 0.0723 2.00003
241 0.1304 2.00017
242 0.1441 2.00024
243 0.1471 2.00026
244 0.1553 2.00033
245 0.1728 2.00052
246 0.2077 2.00124
247 0.2327 2.00222
248 0.2463 2.00299
249 0.2535 2.00350
250 0.3184 2.01220
251 0.4514 2.06233
252 0.4670 2.06754
253 0.4807 2.07033
254 0.4970 2.07048
255 0.5022 2.06960
256 0.5160 2.06454
257 0.5641 2.00460
258 0.5851 1.95091
259 0.5976 1.90904
260 0.6086 1.86623
261 0.6113 1.85476
262 0.6171 1.82853
263 0.6239 1.79620
264 0.6439 1.68708
265 0.6517 1.63938
266 0.6797 1.44549
267 0.7088 1.21623
268 0.8032 0.45558
269 0.8804 0.06080
270 0.9391 -0.05457
271 0.9488 -0.06203
272 1.1286 -0.01761
273 1.1727 -0.00824
274 1.2740 -0.00092
275 1.4149 -0.00002
276 1.4802 -0.00000
277 1.4856 -0.00000
278 1.5015 -0.00000
279 1.5375 -0.00000
280 1.5471 -0.00000
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283 1.6547 -0.00000
284 1.6761 -0.00000
285 1.6982 -0.00000
286 1.7115 -0.00000
287 1.9169 -0.00000
288 1.9831 -0.00000
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290 2.3351 -0.00000
291 2.3721 -0.00000
292 2.3933 -0.00000
293 2.4177 -0.00000
294 2.4504 -0.00000
295 2.4669 -0.00000
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303 2.7677 -0.00000
304 2.7869 -0.00000
305 2.8343 -0.00000
306 2.8746 -0.00000
307 2.9329 -0.00000
308 2.9746 -0.00000
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310 3.0312 -0.00000
311 3.0421 -0.00000
312 3.0463 -0.00000
313 3.0923 -0.00000
314 3.1205 -0.00000
315 3.1361 -0.00000
316 3.1454 -0.00000
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319 3.1936 -0.00000
320 3.2192 -0.00000
321 3.2381 -0.00000
322 3.2488 -0.00000
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327 3.3516 -0.00000
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329 3.3910 -0.00000
330 3.3944 -0.00000
331 3.4226 -0.00000
332 3.4668 -0.00000
333 3.4850 -0.00000
334 3.5348 -0.00000
335 3.5524 -0.00000
336 3.5776 -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
19.021 26.541 -0.002 -0.000 0.002 -0.004 -0.000 0.003
26.541 37.039 -0.003 -0.000 0.002 -0.005 -0.001 0.004
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0.003 0.004 -0.000 0.000 7.958 -0.001 0.000 14.848
total augmentation occupancy for first ion, spin component: 1
5.814 -2.230 -0.020 0.047 -0.019 0.011 -0.025 0.008
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0.047 -0.040 -0.168 3.162 -0.041 0.051 -0.769 0.009
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0.008 0.001 -0.019 0.009 -0.746 0.005 -0.002 0.187
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.3154: real time 0.3321
FORLOC: cpu time 1.5314: real time 1.5296
FORNL : cpu time 0.7993: real time 0.8005
STRESS: cpu time 2.5083: real time 2.5190
FORCOR: cpu time 2.8938: real time 2.8891
FORHAR: cpu time 1.8107: real time 1.8068
MIXING: cpu time 0.2742: real time 0.2735
OFIELD: cpu time 0.0004: real time 0.0004
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 121.96320 121.96320 121.96320
Ewald 33360.24456 34114.47154-43118.64336 -64.11847 16.13796 36.51730
Hartree 36710.92396 36949.66368-35573.66797 -41.94371 7.54108 26.99682
E(xc) -1671.24371 -1673.70429 -1671.72758 -0.43528 0.06760 0.16352
Local -76693.84240-77793.01120 72064.26642 98.33931 -23.34158 -62.47663
n-local 5280.15159 5388.87904 5244.98656 5.73871 0.42605 -1.42913
augment -831.20626 -851.31401 -833.97164 -1.83254 -0.03677 0.15915
Kinetic 3697.64548 3771.98625 3757.15066 6.32727 -0.38898 0.41185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.3635894 28.9342041 -9.6437077 2.0752809 0.4053600 0.3428806
in kB -8.2551224 9.4172553 -3.1387509 0.6754445 0.1319331 0.1115978
external PRESSURE = -0.6588727 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
-----------------------------------------------------------------------------------------------
-.275E+01 -.107E+02 -.128E+03 0.209E+01 0.115E+02 0.128E+03 0.668E+00 -.836E+00 -.633E-01 0.141E-03 -.127E-03 0.219E-03
0.123E+01 -.728E+00 0.145E+03 -.131E+01 0.785E+00 -.145E+03 -.429E-01 -.296E-01 -.341E+00 -.165E-03 0.227E-04 -.410E-03
-.579E+00 -.676E+00 0.231E+03 0.596E+00 0.590E+00 -.231E+03 -.267E-01 0.355E-01 0.376E+00 0.722E-04 0.583E-06 -.245E-03
-.131E+01 -.137E+01 -.236E+03 0.142E+01 0.132E+01 0.235E+03 -.124E+00 0.475E-01 0.927E+00 -.264E-05 -.166E-03 0.181E-03
-.167E+01 -.315E+01 -.384E+02 0.173E+01 0.317E+01 0.376E+02 -.356E-01 -.131E-01 0.870E+00 0.571E-04 0.133E-04 0.483E-04
0.505E+01 -.204E+01 0.542E+02 -.436E+01 0.200E+01 -.547E+02 -.103E+01 0.290E-01 0.430E+00 -.330E-04 0.875E-04 -.202E-03
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-.524E+02 -.206E+02 -.255E+03 0.523E+02 0.204E+02 0.254E+03 0.105E+00 0.124E+00 0.137E+01 -.975E-04 0.749E-04 0.881E-04
-.113E+02 -.155E+02 -.263E+03 0.119E+02 0.200E+02 0.260E+03 -.603E+00 -.468E+01 0.334E+01 0.258E-03 0.211E-03 -.364E-03
0.853E+02 0.359E+00 -.425E+03 -.881E+02 -.971E+00 0.425E+03 0.293E+01 0.400E+00 -.422E+00 0.847E-04 0.217E-05 -.498E-03
-.803E+02 0.333E+02 -.443E+03 0.808E+02 -.354E+02 0.444E+03 -.955E+00 0.260E+01 -.409E+00 -.229E-03 0.495E-04 -.612E-03
0.161E+02 0.147E+02 -.849E+02 -.172E+02 -.148E+02 0.873E+02 0.108E+01 0.849E-01 -.261E+01 0.608E-04 0.133E-04 -.209E-03
-.707E+01 -.328E+02 -.663E+02 0.763E+01 0.356E+02 0.674E+02 -.236E+00 -.278E+01 -.826E+00 0.263E-04 -.254E-04 -.970E-04
-----------------------------------------------------------------------------------------------
-.147E+01 0.413E+01 -.624E+02 -.867E-12 -.711E-13 0.696E-12 0.153E+01 -.412E+01 0.624E+02 -.189E-03 0.260E-03 -.386E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96559 2.01710 12.49158 0.012119 -0.009567 0.010339
2.88132 1.92387 8.39667 -0.116989 0.027620 0.016869
0.96119 1.92387 7.02408 -0.010431 -0.050562 -0.070417
2.90786 1.98563 13.88085 -0.012475 -0.004296 -0.010511
0.96309 0.00374 11.17851 0.027768 0.006785 -0.010562
2.88132 0.00373 9.75337 -0.335211 -0.007493 -0.017933
0.96119 0.00373 5.65047 0.008582 -0.007020 0.071614
1.90035 0.03091 14.68329 -0.013544 0.057689 -0.015259
0.96169 5.77935 12.61015 0.019982 -0.007882 0.056442
2.88132 5.76414 8.39667 0.010589 0.020426 0.010894
0.96119 5.76414 7.02408 0.003259 -0.027545 -0.026885
2.97337 5.65851 13.90188 -0.033241 -0.010728 -0.023542
0.95716 3.91451 11.12277 -0.011021 0.017421 0.038070
2.88132 3.84400 9.75337 -0.013999 0.003674 0.009539
0.96119 3.84400 5.65047 0.000889 0.021149 0.096981
3.58704 3.80690 15.21775 -0.135615 0.031173 0.199160
0.94542 9.58540 12.56882 -0.024908 -0.001331 -0.013471
2.88132 9.60441 8.39667 -0.001809 0.005806 0.007291
0.96119 9.60441 7.02408 -0.000685 0.032756 -0.041868
2.94056 9.60043 13.86145 0.019509 -0.087231 0.006949
0.96940 7.67399 11.17655 0.018432 -0.041654 0.045446
2.88132 7.68427 9.75337 -0.211705 -0.036553 0.015425
0.96119 7.68427 5.65047 -0.039677 0.018404 -0.016214
3.96558 7.63547 14.59881 0.013641 -0.008071 0.004896
0.94570 13.34221 12.47316 0.016234 -0.008352 -0.015587
2.88132 13.44468 8.39667 -0.108970 -0.020218 -0.011769
0.96119 13.44468 7.02408 -0.025995 0.017671 -0.092098
2.86474 13.43456 13.85770 -0.003957 0.029243 -0.005927
0.95746 11.45245 11.11051 0.004500 0.003602 0.001964
2.88132 11.52454 9.75337 -0.005554 -0.002999 -0.054819
0.96119 11.52454 5.65047 0.039665 -0.012085 0.115392
3.87430 11.52820 14.75238 0.058827 -0.005541 -0.252679
4.79811 1.82698 12.47979 0.002852 -0.007397 0.015059
6.72159 1.92387 8.39667 0.098439 0.019974 0.000831
4.80146 1.92387 7.02408 0.002976 -0.019709 -0.000062
6.74192 1.90122 13.83660 0.026970 -0.029105 -0.022562
4.80064 15.35824 11.05460 -0.002742 0.005675 -0.020723
6.72159 0.00373 9.75337 0.319289 -0.033550 -0.037815
4.80146 0.00373 5.65047 0.017956 -0.000963 -0.013499
7.71881 15.30567 14.67508 -0.008534 0.004245 0.009331
4.82483 5.74607 12.39735 -0.026794 0.006084 -0.011617
6.72159 5.76414 8.39667 0.009725 0.013784 0.015980
4.80146 5.76414 7.02408 -0.012827 -0.019601 -0.072159
6.66016 5.89401 13.90657 0.032578 0.044742 0.012008
4.79873 3.77914 11.11443 -0.014242 -0.005304 0.025764
6.72159 3.84400 9.75337 -0.035095 -0.004558 0.013649
4.80146 3.84400 5.65047 0.049880 0.012373 0.023610
5.84354 3.87072 14.70801 -0.032156 -0.006373 -0.203450
4.84090 9.64304 12.38729 0.004322 -0.032877 -0.000038
6.72159 9.60441 8.39667 0.001003 -0.024898 -0.005366
4.80146 9.60441 7.02408 -0.002563 0.017758 -0.075581
6.62128 9.56280 13.91934 -0.024085 -0.021047 0.015733
4.80618 7.68813 11.07874 0.001483 0.018074 -0.044494
6.72159 7.68427 9.75337 0.281909 0.045987 -0.009169
4.80146 7.68427 5.65047 -0.004124 0.000648 0.127095
6.17666 7.71309 15.35853 -0.010182 -0.006821 -0.006949
4.80514 13.51996 12.49417 -0.006889 0.007391 -0.000122
6.72159 13.44468 8.39667 0.118405 -0.045163 -0.018936
4.80146 13.44468 7.02408 0.004552 0.021743 -0.003107
6.70702 13.35929 13.87727 0.030582 0.007643 0.008621
4.80249 11.59206 11.10371 0.001010 0.000227 0.036293
6.72159 11.52454 9.75337 0.003570 0.016102 -0.036873
4.80146 11.52454 5.65047 -0.009722 -0.014610 0.029836
6.16795 11.49745 15.20870 0.005641 -0.001035 0.082899
8.66589 2.01462 12.46354 -0.010196 -0.004766 -0.008522
10.56186 1.92387 8.39667 -0.094497 -0.015599 -0.002035
8.64173 1.92387 7.02408 0.001466 -0.013614 -0.065036
10.51298 1.77755 13.91370 0.009675 -0.041209 -0.014227
8.64453 0.00198 11.16906 -0.014230 -0.001348 -0.005132
10.56186 0.00373 9.75337 -0.187434 -0.025110 0.041209
8.64173 0.00373 5.65047 0.009707 0.006920 0.055843
9.95074 15.32501 15.33549 0.009787 -0.006991 0.006048
8.63792 5.78859 12.57861 -0.042589 -0.014963 0.001819
10.56186 5.76414 8.39667 -0.009828 0.004059 0.014106
8.64173 5.76414 7.02408 0.022828 -0.014100 -0.028166
10.63769 5.82426 13.84503 -0.013256 -0.030882 -0.055436
8.64315 3.91989 11.11892 -0.001979 -0.011499 -0.019999
10.56186 3.84400 9.75337 0.147609 0.053271 0.137226
8.64173 3.84400 5.65047 -0.059914 -0.002256 0.073642
11.37992 3.79468 14.68572 0.013403 -0.017507 0.022237
8.61803 9.59003 12.60897 0.018036 0.031322 0.018402
10.56186 9.60441 8.39667 -0.004341 -0.043635 0.009645
8.64173 9.60441 7.02408 0.030235 0.032857 -0.032434
10.63835 9.56952 13.86380 -0.032966 -0.045775 -0.035365
8.63967 7.69876 11.17832 -0.013047 -0.019161 -0.004004
10.56186 7.68427 9.75337 -0.292789 0.037192 -0.018368
8.64173 7.68427 5.65047 0.018467 -0.014372 -0.038573
11.26311 7.68299 15.12695 0.000612 0.009415 0.139861
8.64956 13.35618 12.47979 -0.015025 0.007635 -0.002526
10.56186 13.44468 8.39667 -0.100188 -0.031360 -0.008776
8.64173 13.44468 7.02408 0.027396 0.056351 -0.092438
10.52269 13.50048 13.91011 -0.020084 0.047855 -0.055998
8.63780 11.44928 11.12402 0.003642 0.026352 -0.011779
10.56186 11.52454 9.75337 0.003639 0.048185 0.087248
8.64173 11.52454 5.65047 -0.074016 -0.017370 0.118718
11.20878 11.53093 15.01894 -0.012969 0.112999 -0.042299
12.49308 1.84864 12.55964 -0.015892 0.014176 -0.003597
14.40213 1.92387 8.39667 0.115901 0.042581 -0.019074
12.48200 1.92387 7.02408 -0.010196 -0.012371 0.016494
14.46150 1.79218 13.92184 -0.016798 0.051831 0.016217
12.48339 0.00660 11.07029 -0.021692 -0.002664 0.000920
14.40213 0.00373 9.75337 0.253844 0.012950 0.080000
12.48200 0.00373 5.65047 -0.003973 0.003248 -0.000546
15.02615 15.34665 15.36569 0.008732 0.030777 0.039920
12.51080 5.78101 12.40399 -0.022857 -0.040254 -0.015485
14.40213 5.76414 8.39667 0.000587 0.034570 0.000426
12.48200 5.76414 7.02408 -0.010243 -0.005170 -0.059104
14.33470 5.85564 13.94946 0.054589 -0.035120 -0.037971
12.48609 3.79295 11.14532 0.017222 -0.001871 -0.036855
14.40213 3.84400 9.75337 -0.106216 -0.051040 0.105859
12.48200 3.84400 5.65047 0.006797 0.037125 0.000512
13.66288 3.80166 14.79822 0.016026 0.030785 -0.032574
12.46142 9.62249 12.37831 -0.034412 0.026753 -0.033244
14.40213 9.60441 8.39667 -0.001110 -0.023913 0.022330
12.48200 9.60441 7.02408 0.019419 -0.008534 -0.066548
14.31678 9.55018 13.86371 -0.003346 -0.036254 -0.019781
12.48643 7.70157 11.05536 -0.014099 -0.019232 0.042598
14.40213 7.68427 9.75337 0.350867 0.007935 -0.029707
12.48200 7.68427 5.65047 -0.000581 0.008883 0.094191
13.67464 7.76165 15.27383 0.059416 -0.072322 -0.054095
12.47903 13.54338 12.54518 0.001689 0.005753 0.027443
14.40213 13.44468 8.39667 0.094071 -0.013741 -0.003355
12.48200 13.44468 7.02408 0.009859 -0.000029 0.025179
14.45692 13.55531 13.91304 -0.028742 0.016345 -0.018320
12.47721 11.59674 11.13625 0.003854 -0.000480 -0.038438
14.40213 11.52454 9.75337 -0.124976 0.019446 0.056849
12.48200 11.52454 5.65047 0.001107 -0.034558 -0.010019
13.56935 11.55424 14.71858 0.013138 -0.058243 -0.035325
10.88938 11.52105 17.33507 -0.009530 -0.242322 -0.405831
8.37723 11.26289 17.54852 0.175975 -0.211875 0.038359
12.89968 9.63574 17.65368 -0.386807 0.469767 0.161786
10.67516 7.63249 16.52061 -0.004981 -0.025193 -0.176697
11.05199 12.94319 17.78951 0.324805 0.065630 0.320672
-----------------------------------------------------------------------------------
total drift: 0.062193 0.007890 0.041063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.5536977983 eV
energy without entropy= -655.5447385635 energy(sigma->0) = -655.55071139
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.0364: real time 2.0396
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 286.9682: real time 288.8317
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.4 %
volume of typ 3: 0.0 %