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 2021.06.20 09:11:36
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 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 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 = 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 H 15Jun2001 :
energy of atom 2 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 0.064 0.130 0.602- 13 2.36 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.405- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.34 33 2.36 16 2.37 1 2.39
5 0.063 0.001 0.538- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.137 0.003 0.713- 104 2.28 28 2.32 4 2.34
9 0.064 0.374 0.606- 13 2.37 21 2.37 108 2.39 12 2.39
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.339- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.535- 14 2.35 1 2.36 110 2.36 9 2.37
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.35
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.37
17 0.062 0.624 0.604- 29 2.37 21 2.37 20 2.37 116 2.42
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.666- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.538- 17 2.37 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.702- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.600- 29 2.34 28 2.36 124 2.39 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.876 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.34 30 2.34 126 2.35 17 2.37
30 0.188 0.750 0.470- 29 2.34 26 2.35 18 2.35 61 2.35
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.405- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.339- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.532- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.375 0.596- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.405- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.339- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 14 2.35 41 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.627 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.405- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.339- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.670- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.470- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.601- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.535- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.405- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.538- 70 2.38 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.38
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.999 0.735- 40 2.32 68 2.37 92 2.39
73 0.563 0.377 0.606- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.383 0.668- 80 2.33 88 2.37 105 2.37 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.470- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.747 0.249 0.703- 112 2.32 76 2.33 68 2.34
81 0.562 0.625 0.608- 85 2.38 93 2.39 52 2.39 84 2.41
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.694 0.623 0.670- 113 2.36 88 2.39 81 2.41 96 2.48
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.726 0.501 0.737- 120 2.34 76 2.37 84 2.39
89 0.563 0.870 0.601- 93 2.35 92 2.38 60 2.40 69 2.40
90 0.688 0.875 0.405- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.877 0.671- 89 2.38 121 2.39 72 2.39 96 2.44
93 0.562 0.746 0.536- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.470- 125 2.35 90 2.35 82 2.35 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.730 0.752 0.736- 128 2.41 92 2.44 84 2.48 129 2.65
97 0.812 0.120 0.603- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.937 0.129 0.669- 104 2.35 112 2.36 97 2.37 1 2.38
101 0.813 0.001 0.533- 70 2.33 102 2.33 121 2.33 97 2.34
102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.989 0.000 0.717- 8 2.28 100 2.35 124 2.35
105 0.813 0.375 0.595- 109 2.34 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.667- 120 2.32 112 2.36 105 2.38 9 2.39
109 0.813 0.246 0.535- 105 2.34 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.893 0.249 0.732- 80 2.32 108 2.36 100 2.36
113 0.811 0.629 0.596- 125 2.34 84 2.36 117 2.37 116 2.40
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.631 0.669- 120 2.34 113 2.40 17 2.42 128 2.55
117 0.813 0.501 0.533- 86 2.33 118 2.33 105 2.35 113 2.37
118 0.938 0.500 0.470- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.870 0.498 0.702- 108 2.32 88 2.34 116 2.34
121 0.811 0.882 0.603- 101 2.33 124 2.38 125 2.39 92 2.39
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.937 0.872 0.669- 104 2.35 121 2.38 25 2.39 128 2.45
125 0.812 0.757 0.535- 113 2.34 94 2.35 126 2.36 121 2.39
126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.887 0.757 0.741- 132 1.49 96 2.41 124 2.45 116 2.55
129 0.720 0.750 0.863- 131 1.50 130 1.54 133 1.54 96 2.65
130 0.764 0.666 0.886- 129 1.54
131 0.624 0.744 0.874- 129 1.50
132 0.886 0.773 0.811- 128 1.49
133 0.748 0.812 0.917- 129 1.54
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063506210 0.130473890 0.602359950
0.187624280 0.125297370 0.404771120
0.062624280 0.125297370 0.338977070
0.189886670 0.132784440 0.669148960
0.062671000 0.000771680 0.537985420
0.187624280 0.000297370 0.469803730
0.062624280 0.000297370 0.273134260
0.137313260 0.003424160 0.713402270
0.063790000 0.374459650 0.606111920
0.187624280 0.375297370 0.404771120
0.062624280 0.375297370 0.338977070
0.193648690 0.366206290 0.669112830
0.062778780 0.253698970 0.535190620
0.187624280 0.250297370 0.469803730
0.062624280 0.250297370 0.273134260
0.229314330 0.249043060 0.738351510
0.061752120 0.623975090 0.603887040
0.187624280 0.625297370 0.404771120
0.062624280 0.625297370 0.338977070
0.191590830 0.623484340 0.665650250
0.062665610 0.498338870 0.538012880
0.187624280 0.500297370 0.469803730
0.062624280 0.500297370 0.273134260
0.257032190 0.496008010 0.701569490
0.061816020 0.869062470 0.599669790
0.187624280 0.875297370 0.404771120
0.062624280 0.875297370 0.338977070
0.186293370 0.875773320 0.665717070
0.062747340 0.745606240 0.534343880
0.187624280 0.750297370 0.469803730
0.062624280 0.750297370 0.273134260
0.256505230 0.750354190 0.702454440
0.311552570 0.119660190 0.600449830
0.437624280 0.125297370 0.404771120
0.312624280 0.125297370 0.338977070
0.438860110 0.125380250 0.664455410
0.312361240 0.000854170 0.531696010
0.437624280 0.000297370 0.469803730
0.312624280 0.000297370 0.273134260
0.500173860 0.996999770 0.704797600
0.313154060 0.374631490 0.595926670
0.437624280 0.375297370 0.404771120
0.312624280 0.375297370 0.338977070
0.433688580 0.383714930 0.667822900
0.312134770 0.246400310 0.534817540
0.437624280 0.250297370 0.469803730
0.312624280 0.250297370 0.273134260
0.374529610 0.253259590 0.703276390
0.315983150 0.626565480 0.595314290
0.437624280 0.625297370 0.404771120
0.312624280 0.625297370 0.338977070
0.431201520 0.624197580 0.669577590
0.312892730 0.500445840 0.532234780
0.437624280 0.500297370 0.469803730
0.312624280 0.500297370 0.273134260
0.401102470 0.501958330 0.736807360
0.313399210 0.881662480 0.600528930
0.437624280 0.875297370 0.404771120
0.312624280 0.875297370 0.338977070
0.435847060 0.868132620 0.668177770
0.312837750 0.754783560 0.534720160
0.437624280 0.750297370 0.469803730
0.312624280 0.750297370 0.273134260
0.401398700 0.748149550 0.734713170
0.564230350 0.132012970 0.599147870
0.687624280 0.125297370 0.404771120
0.562624280 0.125297370 0.338977070
0.684493460 0.118294300 0.668677400
0.562653720 0.000418000 0.537621440
0.687624280 0.000297370 0.469803730
0.562624280 0.000297370 0.273134260
0.645741530 0.999172920 0.734724890
0.563462000 0.377231560 0.605551610
0.687624280 0.375297370 0.404771120
0.562624280 0.375297370 0.338977070
0.693694490 0.382660720 0.667604020
0.562862710 0.256020020 0.534975050
0.687624280 0.250297370 0.469803730
0.562624280 0.250297370 0.273134260
0.746674230 0.249038680 0.703180460
0.562343070 0.624843440 0.607506050
0.687624280 0.625297370 0.404771120
0.562624280 0.625297370 0.338977070
0.694370730 0.623235180 0.669791610
0.562398670 0.501589670 0.538202370
0.687624280 0.500297370 0.469803730
0.562624280 0.500297370 0.273134260
0.725892340 0.500904860 0.736938620
0.562904520 0.870226610 0.601366940
0.687624280 0.875297370 0.404771120
0.562624280 0.875297370 0.338977070
0.686035570 0.876630560 0.670535180
0.562429970 0.746063780 0.535732860
0.687624280 0.750297370 0.469803730
0.562624280 0.750297370 0.273134260
0.730003130 0.752322850 0.736087490
0.812440630 0.119523920 0.602537980
0.937624280 0.125297370 0.404771120
0.812624280 0.125297370 0.338977070
0.937487800 0.128829290 0.668782420
0.812591310 0.000515620 0.532881190
0.937624280 0.000297370 0.469803730
0.812624280 0.000297370 0.273134260
0.988694260 0.000406650 0.716729720
0.812729580 0.374541330 0.595249670
0.937624280 0.375297370 0.404771120
0.812624280 0.375297370 0.338977070
0.932796260 0.368531240 0.667449420
0.812950960 0.245562300 0.535282730
0.937624280 0.250297370 0.469803730
0.812624280 0.250297370 0.273134260
0.892943910 0.248883660 0.731670530
0.810987500 0.629110870 0.596073650
0.937624280 0.625297370 0.404771120
0.812624280 0.625297370 0.338977070
0.931676990 0.630539350 0.669225480
0.812617080 0.501398600 0.532674870
0.937624280 0.500297370 0.469803730
0.812624280 0.500297370 0.273134260
0.870363230 0.498165170 0.701730110
0.811029970 0.882026070 0.602557150
0.937624280 0.875297370 0.404771120
0.812624280 0.875297370 0.338977070
0.937331420 0.872174800 0.668510920
0.812264580 0.756589030 0.534986230
0.937624280 0.750297370 0.469803730
0.812624280 0.750297370 0.273134260
0.886737440 0.757017920 0.740750060
0.720493000 0.750016510 0.863001230
0.764118580 0.665647450 0.885891870
0.623861170 0.744174400 0.873986170
0.886344040 0.772728990 0.811016740
0.748200190 0.812215020 0.917286570
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
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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
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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= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
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 4
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
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 = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 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 = 0.76E-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 = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 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)
0.06350621 0.13047389 0.60235995
0.18762428 0.12529737 0.40477112
0.06262428 0.12529737 0.33897707
0.18988667 0.13278444 0.66914896
0.06267100 0.00077168 0.53798542
0.18762428 0.00029737 0.46980373
0.06262428 0.00029737 0.27313426
0.13731326 0.00342416 0.71340227
0.06379000 0.37445965 0.60611192
0.18762428 0.37529737 0.40477112
0.06262428 0.37529737 0.33897707
0.19364869 0.36620629 0.66911283
0.06277878 0.25369897 0.53519062
0.18762428 0.25029737 0.46980373
0.06262428 0.25029737 0.27313426
0.22931433 0.24904306 0.73835151
0.06175212 0.62397509 0.60388704
0.18762428 0.62529737 0.40477112
0.06262428 0.62529737 0.33897707
0.19159083 0.62348434 0.66565025
0.06266561 0.49833887 0.53801288
0.18762428 0.50029737 0.46980373
0.06262428 0.50029737 0.27313426
0.25703219 0.49600801 0.70156949
0.06181602 0.86906247 0.59966979
0.18762428 0.87529737 0.40477112
0.06262428 0.87529737 0.33897707
0.18629337 0.87577332 0.66571707
0.06274734 0.74560624 0.53434388
0.18762428 0.75029737 0.46980373
0.06262428 0.75029737 0.27313426
0.25650523 0.75035419 0.70245444
0.31155257 0.11966019 0.60044983
0.43762428 0.12529737 0.40477112
0.31262428 0.12529737 0.33897707
0.43886011 0.12538025 0.66445541
0.31236124 0.00085417 0.53169601
0.43762428 0.00029737 0.46980373
0.31262428 0.00029737 0.27313426
0.50017386 0.99699977 0.70479760
0.31315406 0.37463149 0.59592667
0.43762428 0.37529737 0.40477112
0.31262428 0.37529737 0.33897707
0.43368858 0.38371493 0.66782290
0.31213477 0.24640031 0.53481754
0.43762428 0.25029737 0.46980373
0.31262428 0.25029737 0.27313426
0.37452961 0.25325959 0.70327639
0.31598315 0.62656548 0.59531429
0.43762428 0.62529737 0.40477112
0.31262428 0.62529737 0.33897707
0.43120152 0.62419758 0.66957759
0.31289273 0.50044584 0.53223478
0.43762428 0.50029737 0.46980373
0.31262428 0.50029737 0.27313426
0.40110247 0.50195833 0.73680736
0.31339921 0.88166248 0.60052893
0.43762428 0.87529737 0.40477112
0.31262428 0.87529737 0.33897707
0.43584706 0.86813262 0.66817777
0.31283775 0.75478356 0.53472016
0.43762428 0.75029737 0.46980373
0.31262428 0.75029737 0.27313426
0.40139870 0.74814955 0.73471317
0.56423035 0.13201297 0.59914787
0.68762428 0.12529737 0.40477112
0.56262428 0.12529737 0.33897707
0.68449346 0.11829430 0.66867740
0.56265372 0.00041800 0.53762144
0.68762428 0.00029737 0.46980373
0.56262428 0.00029737 0.27313426
0.64574153 0.99917292 0.73472489
0.56346200 0.37723156 0.60555161
0.68762428 0.37529737 0.40477112
0.56262428 0.37529737 0.33897707
0.69369449 0.38266072 0.66760402
0.56286271 0.25602002 0.53497505
0.68762428 0.25029737 0.46980373
0.56262428 0.25029737 0.27313426
0.74667423 0.24903868 0.70318046
0.56234307 0.62484344 0.60750605
0.68762428 0.62529737 0.40477112
0.56262428 0.62529737 0.33897707
0.69437073 0.62323518 0.66979161
0.56239867 0.50158967 0.53820237
0.68762428 0.50029737 0.46980373
0.56262428 0.50029737 0.27313426
0.72589234 0.50090486 0.73693862
0.56290452 0.87022661 0.60136694
0.68762428 0.87529737 0.40477112
0.56262428 0.87529737 0.33897707
0.68603557 0.87663056 0.67053518
0.56242997 0.74606378 0.53573286
0.68762428 0.75029737 0.46980373
0.56262428 0.75029737 0.27313426
0.73000313 0.75232285 0.73608749
0.81244063 0.11952392 0.60253798
0.93762428 0.12529737 0.40477112
0.81262428 0.12529737 0.33897707
0.93748780 0.12882929 0.66878242
0.81259131 0.00051562 0.53288119
0.93762428 0.00029737 0.46980373
0.81262428 0.00029737 0.27313426
0.98869426 0.00040665 0.71672972
0.81272958 0.37454133 0.59524967
0.93762428 0.37529737 0.40477112
0.81262428 0.37529737 0.33897707
0.93279626 0.36853124 0.66744942
0.81295096 0.24556230 0.53528273
0.93762428 0.25029737 0.46980373
0.81262428 0.25029737 0.27313426
0.89294391 0.24888366 0.73167053
0.81098750 0.62911087 0.59607365
0.93762428 0.62529737 0.40477112
0.81262428 0.62529737 0.33897707
0.93167699 0.63053935 0.66922548
0.81261708 0.50139860 0.53267487
0.93762428 0.50029737 0.46980373
0.81262428 0.50029737 0.27313426
0.87036323 0.49816517 0.70173011
0.81102997 0.88202607 0.60255715
0.93762428 0.87529737 0.40477112
0.81262428 0.87529737 0.33897707
0.93733142 0.87217480 0.66851092
0.81226458 0.75658903 0.53498623
0.93762428 0.75029737 0.46980373
0.81262428 0.75029737 0.27313426
0.88673744 0.75701792 0.74075006
0.72049300 0.75001651 0.86300123
0.76411858 0.66564745 0.88589187
0.62386117 0.74417440 0.87398617
0.88634404 0.77272899 0.81101674
0.74820019 0.81221502 0.91728657
position of ions in cartesian coordinates (Angst):
0.97552397 2.00421986 12.56638509
2.88211158 1.92470292 8.44430272
0.96197658 1.92470292 7.07171252
2.91686433 2.03971241 13.95973207
0.96269424 0.01185384 11.22340879
2.88211158 0.00456792 9.80100783
0.96197658 0.00456792 5.69810508
2.10927997 0.05259880 14.88294108
0.97988329 5.75210464 12.64465839
2.88211158 5.76497292 8.44430272
0.96197658 5.76497292 7.07171252
2.97465302 5.62532412 13.95897833
0.96434986 3.89709017 11.16510390
2.88211158 3.84483792 9.80100783
0.96197658 3.84483792 5.69810508
3.52251577 3.82557037 15.40343013
0.94857926 9.58493128 12.59824312
2.88211158 9.60524292 8.44430272
0.96197658 9.60524292 7.07171252
2.94304207 9.57739283 13.88674226
0.96261145 7.65502325 11.22398166
2.88211158 7.68510792 9.80100783
0.96197658 7.68510792 5.69810508
3.94829203 7.61921872 14.63608657
0.94956083 13.34973813 12.51026319
2.88211158 13.44551292 8.44430272
0.96197658 13.44551292 7.07171252
2.86166736 13.45282403 13.88813626
0.96386691 11.45331710 11.14743928
2.88211158 11.52537792 9.80100783
0.96197658 11.52537792 5.69810508
3.94019736 11.52625074 14.65454833
4.78578395 1.83810975 12.52653632
6.72238158 1.92470292 8.44430272
4.80224658 1.92470292 7.07171252
6.74136526 1.92597605 13.86181561
4.79820600 0.01312097 11.09219962
6.72238158 0.00456792 9.80100783
4.80224658 0.00456792 5.69810508
7.68321068 15.31499323 14.70343115
4.81038457 5.75474429 12.43217452
6.72238158 5.76497292 8.44430272
4.80224658 5.76497292 7.07171252
6.66192497 5.89427574 13.93206791
4.79472717 3.78497487 11.15732073
6.72238158 3.84483792 9.80100783
4.80224658 3.84483792 5.69810508
5.75317930 3.89034082 14.67169579
4.85384245 9.62472246 12.41939909
6.72238158 9.60524292 8.44430272
4.80224658 9.60524292 7.07171252
6.62372104 9.58834896 13.96867412
4.80637026 7.68738858 11.10343940
6.72238158 7.68510792 9.80100783
4.80224658 7.68510792 5.69810508
6.16136713 7.71062206 15.37121620
4.81415034 13.54328789 12.52818650
6.72238158 13.44551292 8.44430272
4.80224658 13.44551292 7.07171252
6.69508156 13.33545463 13.93947118
4.80552570 11.59429065 11.15528920
6.72238158 11.52537792 9.80100783
4.80224658 11.52537792 5.69810508
6.16591754 11.49238509 15.32752738
8.66718754 2.02786179 12.49937493
10.56265158 1.92470292 8.44430272
8.64251658 1.92470292 7.07171252
10.51455880 1.81712821 13.94989442
8.64296881 0.00642093 11.21581547
10.56265158 0.00456792 9.80100783
8.64251658 0.00456792 5.69810508
9.91928730 15.34837516 15.32777188
8.65538486 5.79468417 12.63296924
10.56265158 5.76497292 8.44430272
8.64251658 5.76497292 7.07171252
10.65589656 5.87808193 13.92750166
8.64617912 3.93274401 11.16060670
10.56265158 3.84483792 9.80100783
8.64251658 3.84483792 5.69810508
11.46972258 3.82550309 14.66969450
8.63819689 9.59827007 12.67374261
10.56265158 9.60524292 8.44430272
8.64251658 9.60524292 7.07171252
10.66628433 9.57356546 13.97313898
8.63905096 7.70495905 11.22793479
10.56265158 7.68510792 9.80100783
8.64251658 7.68510792 5.69810508
11.15049031 7.69443963 15.37395454
8.64682136 13.36762057 12.54566899
10.56265158 13.44551292 8.44430272
8.64251658 13.44551292 7.07171252
10.53824727 13.46599216 13.98865128
8.63953176 11.46034541 11.17641607
10.56265158 11.52537792 9.80100783
8.64251658 11.52537792 5.69810508
11.21363648 11.55649148 15.35619833
12.47996551 1.83601650 12.57009914
14.40292158 1.92470292 8.44430272
12.48278658 1.92470292 7.07171252
14.40082509 1.97895703 13.95208534
12.48228012 0.00792048 11.11692476
14.40292158 0.00456792 9.80100783
12.48278658 0.00456792 5.69810508
15.18741162 0.00624658 14.95235808
12.48440410 5.75335933 12.41805100
14.40292158 5.76497292 8.44430272
12.48278658 5.76497292 7.07171252
14.32875797 5.66103786 13.92427640
12.48780473 3.77210214 11.16702549
14.40292158 3.84483792 9.80100783
12.48278658 3.84483792 5.69810508
13.71658284 3.82312181 15.26405206
12.45764387 9.66382240 12.43524080
14.40292158 9.60524292 8.44430272
12.48278658 9.60524292 7.07171252
14.31156478 9.68576540 13.96132843
12.48267598 7.70202401 11.11262052
14.40292158 7.68510792 9.80100783
12.48278658 7.68510792 5.69810508
13.36971921 7.65235503 14.63943742
12.45829625 13.54887302 12.57049906
14.40292158 13.44551292 8.44430272
12.48278658 13.44551292 7.07171252
14.39842293 13.39754688 13.94642133
12.47726119 11.62202462 11.16083993
14.40292158 11.52537792 9.80100783
12.48278658 11.52537792 5.69810508
13.62124475 11.62861283 15.45346849
11.06755061 11.52106361 18.00386262
11.73768664 10.22506373 18.48140532
9.58318134 11.43132249 18.23302956
13.61520171 11.86995183 16.91936635
11.49316297 12.47649990 19.13635904
--------------------------------------------------------------------------------------------------------
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 170266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12455. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1587
Maximum index for augmentation-charges 523 (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 0.0372: real time 0.0372
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.0722: real time 1.0924
SETDIJ: cpu time 0.0899: real time 0.0898
EDDAV: cpu time 6.9360: real time 7.0205
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 8.1040: real time 8.2088
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1527621E+04 (-0.1224555E+05)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38249.28136163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.71652098
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01410570
eigenvalues EBANDS = -418.20017761
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1527.62107252 eV
energy without entropy = 1527.63517822 energy(sigma->0) = 1527.62577442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.2173: real time 13.3759
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 13.2217: real time 13.3803
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2025264E+04 (-0.1940264E+04)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38249.28136163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.71652098
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.06988099
eigenvalues EBANDS = -2443.54799267
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.64275585 eV
energy without entropy = -497.71263684 energy(sigma->0) = -497.66604951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 9.6868: real time 9.8335
DOS: cpu time 0.0015: real time 0.0015
--------------------------------------------
LOOP: cpu time 9.6889: real time 9.8356
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1679806E+03 (-0.1636604E+03)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38249.28136163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.71652098
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25821667
eigenvalues EBANDS = -2611.20046834
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.62332917 eV
energy without entropy = -665.36511250 energy(sigma->0) = -665.53725695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 6.2628: real time 6.3449
DOS: cpu time 0.0020: real time 0.0020
--------------------------------------------
LOOP: cpu time 6.2652: real time 6.3473
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8742861E+01 (-0.8665743E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38249.28136163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.71652098
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24941441
eigenvalues EBANDS = -2619.95213123
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.36618981 eV
energy without entropy = -674.11677540 energy(sigma->0) = -674.28305167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 6.8099: real time 6.8725
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1316: real time 0.1453
MIXING: cpu time 0.0324: real time 0.0323
--------------------------------------------
LOOP: cpu time 6.9764: real time 7.0526
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2036365E+00 (-0.2031108E+00)
number of electron 519.9999948 magnetization
augmentation part -30.7958168 magnetization
Broyden mixing:
rms(total) = 0.40900E+01 rms(broyden)= 0.40897E+01
rms(prec ) = 0.42704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38249.28136163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.71652098
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25023999
eigenvalues EBANDS = -2620.15494219
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.56982635 eV
energy without entropy = -674.31958636 energy(sigma->0) = -674.48641302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.9701: real time 0.9858
SETDIJ: cpu time 0.1029: real time 0.1069
EDDAV: cpu time 4.9106: real time 4.9734
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.1285: real time 0.1531
MIXING: cpu time 0.0369: real time 0.0369
--------------------------------------------
LOOP: cpu time 6.1518: real time 6.2588
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1314117E+02 (-0.2004382E+01)
number of electron 519.9999941 magnetization
augmentation part -30.4061673 magnetization
Broyden mixing:
rms(total) = 0.24272E+01 rms(broyden)= 0.24271E+01
rms(prec ) = 0.25047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3351
2.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38498.30188086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.34326925
PAW double counting = 25044.12195278 -22780.83465795
entropy T*S EENTRO = -0.06750348
eigenvalues EBANDS = -2366.33869537
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.42865997 eV
energy without entropy = -661.36115649 energy(sigma->0) = -661.40615881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.0565: real time 1.0830
SETDIJ: cpu time 0.1452: real time 0.1452
EDDAV: cpu time 5.3494: real time 5.3884
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1157: real time 0.1384
MIXING: cpu time 0.0347: real time 0.0347
--------------------------------------------
LOOP: cpu time 6.7039: real time 6.7919
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3329561E+01 (-0.1604748E+01)
number of electron 519.9999946 magnetization
augmentation part -30.0692212 magnetization
Broyden mixing:
rms(total) = 0.59305E+00 rms(broyden)= 0.59299E+00
rms(prec ) = 0.84332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
0.7049 2.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38686.01657652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.18226130
PAW double counting = 52602.07611908 -50345.75004290
entropy T*S EENTRO = -0.13680168
eigenvalues EBANDS = -2189.42492985
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.09909901 eV
energy without entropy = -657.96229733 energy(sigma->0) = -658.05349845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.9193: real time 0.9344
SETDIJ: cpu time 0.1946: real time 0.2025
EDDAV: cpu time 5.4693: real time 5.5575
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1118: real time 0.1351
MIXING: cpu time 0.0359: real time 0.0358
--------------------------------------------
LOOP: cpu time 6.7334: real time 6.8678
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2154055E+00 (-0.6852470E+00)
number of electron 519.9999931 magnetization
augmentation part -30.0169968 magnetization
Broyden mixing:
rms(total) = 0.35789E+00 rms(broyden)= 0.35779E+00
rms(prec ) = 0.50515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.4701 0.7922 0.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38715.75903389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.73111566
PAW double counting = 56519.27623049 -54263.18724552
entropy T*S EENTRO = -0.02200074
eigenvalues EBANDS = -2161.79592239
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.88369355 eV
energy without entropy = -657.86169281 energy(sigma->0) = -657.87635997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.5621: real time 1.5945
SETDIJ: cpu time 0.0977: real time 0.0977
EDDAV: cpu time 6.4634: real time 6.5613
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.1155: real time 0.1358
MIXING: cpu time 0.0369: real time 0.0369
--------------------------------------------
LOOP: cpu time 8.2787: real time 8.4293
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2442798E+00 (-0.1891465E+00)
number of electron 519.9999935 magnetization
augmentation part -30.0181661 magnetization
Broyden mixing:
rms(total) = 0.21568E+00 rms(broyden)= 0.21564E+00
rms(prec ) = 0.28498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.4584 0.8932 0.8932 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38716.85363187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.89164226
PAW double counting = 57919.69117490 -55663.35882924
entropy T*S EENTRO = -0.06351543
eigenvalues EBANDS = -2161.49836399
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.63941374 eV
energy without entropy = -657.57589831 energy(sigma->0) = -657.61824193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 4.6632: real time 4.7422
SETDIJ: cpu time 0.5016: real time 0.5048
EDDAV: cpu time 10.0658: real time 10.1695
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1365: real time 0.1415
MIXING: cpu time 0.0555: real time 0.0555
--------------------------------------------
LOOP: cpu time 15.4251: real time 15.6161
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2127500E-01 (-0.7212588E-01)
number of electron 519.9999936 magnetization
augmentation part -30.0267970 magnetization
Broyden mixing:
rms(total) = 0.17196E+00 rms(broyden)= 0.17193E+00
rms(prec ) = 0.23650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.3902 1.2197 1.2197 0.4799 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38720.56099052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.80015854
PAW double counting = 58038.39584678 -55781.85483124
entropy T*S EENTRO = -0.06661527
eigenvalues EBANDS = -2158.06678411
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.61813873 eV
energy without entropy = -657.55152347 energy(sigma->0) = -657.59593365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1066: real time 1.1064
SETDIJ: cpu time 0.2012: real time 0.2011
EDDAV: cpu time 6.0286: real time 6.0581
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1237: real time 0.1397
MIXING: cpu time 0.0486: real time 0.0486
--------------------------------------------
LOOP: cpu time 7.5110: real time 7.5562
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2966839E-01 (-0.3001326E-01)
number of electron 519.9999936 magnetization
augmentation part -30.0383614 magnetization
Broyden mixing:
rms(total) = 0.10317E+00 rms(broyden)= 0.10315E+00
rms(prec ) = 0.13639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
2.2910 1.4231 1.4231 0.7050 0.4525 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38729.48499147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.82658097
PAW double counting = 57808.08833249 -55551.20656993
entropy T*S EENTRO = -0.07430218
eigenvalues EBANDS = -2149.41975244
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58847035 eV
energy without entropy = -657.51416817 energy(sigma->0) = -657.56370295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1833: real time 1.1829
SETDIJ: cpu time 0.0768: real time 0.0767
EDDAV: cpu time 4.9625: real time 4.9993
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.1202: real time 0.1414
MIXING: cpu time 0.0433: real time 0.0433
--------------------------------------------
LOOP: cpu time 6.3888: real time 6.4465
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5815754E-02 (-0.1285835E-01)
number of electron 519.9999936 magnetization
augmentation part -30.0466747 magnetization
Broyden mixing:
rms(total) = 0.65683E-01 rms(broyden)= 0.65670E-01
rms(prec ) = 0.87063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
1.9728 1.9728 1.6220 0.9392 0.4442 0.4442 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38735.47039515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.79353208
PAW double counting = 57591.87348333 -55334.80850646
entropy T*S EENTRO = -0.07845561
eigenvalues EBANDS = -2143.64064279
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58265459 eV
energy without entropy = -657.50419898 energy(sigma->0) = -657.55650272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.9270: real time 0.9398
SETDIJ: cpu time 0.0909: real time 0.0912
EDDAV: cpu time 4.5075: real time 4.5722
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1182: real time 0.1421
MIXING: cpu time 0.0482: real time 0.0481
--------------------------------------------
LOOP: cpu time 5.6942: real time 5.7958
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1498692E-02 (-0.5509751E-02)
number of electron 519.9999936 magnetization
augmentation part -30.0509385 magnetization
Broyden mixing:
rms(total) = 0.41600E-01 rms(broyden)= 0.41594E-01
rms(prec ) = 0.57569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.2141 2.2141 1.4212 0.8901 0.7164 0.5080 0.3632 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38741.07145108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.66999782
PAW double counting = 57398.52316817 -55141.33678306
entropy T*S EENTRO = -0.08045473
eigenvalues EBANDS = -2138.28103154
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58115590 eV
energy without entropy = -657.50070117 energy(sigma->0) = -657.55433766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.8942: real time 0.9135
SETDIJ: cpu time 0.2658: real time 0.2664
EDDAV: cpu time 4.7021: real time 4.7833
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1149: real time 0.1388
MIXING: cpu time 0.0528: real time 0.0528
--------------------------------------------
LOOP: cpu time 6.0322: real time 6.1571
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.4345158E-03 (-0.2318272E-02)
number of electron 519.9999936 magnetization
augmentation part -30.0521528 magnetization
Broyden mixing:
rms(total) = 0.33280E-01 rms(broyden)= 0.33274E-01
rms(prec ) = 0.50641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
2.3158 2.3158 1.4065 1.0113 1.0113 0.4731 0.4353 0.2833 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38745.51595565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.53567787
PAW double counting = 57335.53838224 -55078.31929888
entropy T*S EENTRO = -0.07795412
eigenvalues EBANDS = -2134.00561127
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58072138 eV
energy without entropy = -657.50276727 energy(sigma->0) = -657.55473668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.6451: real time 1.6800
SETDIJ: cpu time 0.1046: real time 0.1085
EDDAV: cpu time 4.8035: real time 4.8950
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.4118: real time 0.4377
MIXING: cpu time 0.3684: real time 0.3801
--------------------------------------------
LOOP: cpu time 7.3360: real time 7.5040
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1269013E-02 (-0.1471266E-02)
number of electron 519.9999936 magnetization
augmentation part -30.0519022 magnetization
Broyden mixing:
rms(total) = 0.22714E-01 rms(broyden)= 0.22710E-01
rms(prec ) = 0.34122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.4602 2.4602 1.5623 1.1938 1.1938 0.5437 0.5437 0.3781 0.2813 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38749.57148121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.41042858
PAW double counting = 57284.28429448 -55027.05704211
entropy T*S EENTRO = -0.07926275
eigenvalues EBANDS = -2130.08092637
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.57945237 eV
energy without entropy = -657.50018962 energy(sigma->0) = -657.55303145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 4.8152: real time 4.9505
SETDIJ: cpu time 0.2821: real time 0.2819
EDDAV: cpu time 5.6795: real time 5.7963
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.1459: real time 0.1589
MIXING: cpu time 0.0582: real time 0.0582
--------------------------------------------
LOOP: cpu time 10.9839: real time 11.2488
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.4416279E-03 (-0.6208657E-03)
number of electron 519.9999937 magnetization
augmentation part -30.0505626 magnetization
Broyden mixing:
rms(total) = 0.13032E-01 rms(broyden)= 0.13030E-01
rms(prec ) = 0.19743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.6766 2.6766 1.7153 1.5031 0.8959 0.8959 0.5354 0.4605 0.3730 0.2866
0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38753.99953706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.28694113
PAW double counting = 57217.54247904 -54960.31514369
entropy T*S EENTRO = -0.08047192
eigenvalues EBANDS = -2125.77479016
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.57901074 eV
energy without entropy = -657.49853883 energy(sigma->0) = -657.55218677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.9356: real time 0.9555
SETDIJ: cpu time 0.0818: real time 0.0817
EDDAV: cpu time 4.9186: real time 4.9841
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.1274: real time 0.1410
MIXING: cpu time 0.0634: real time 0.0634
--------------------------------------------
LOOP: cpu time 6.1289: real time 6.2279
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8148171E-03 (-0.2862792E-03)
number of electron 519.9999936 magnetization
augmentation part -30.0493717 magnetization
Broyden mixing:
rms(total) = 0.85956E-02 rms(broyden)= 0.85947E-02
rms(prec ) = 0.13942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.8221 2.8221 1.6555 1.6555 0.9489 0.9489 0.6254 0.4950 0.4857 0.3685
0.2869 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38759.10878741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.17842250
PAW double counting = 57134.61887213 -54877.38751006
entropy T*S EENTRO = -0.08025104
eigenvalues EBANDS = -2120.77912085
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.57982556 eV
energy without entropy = -657.49957452 energy(sigma->0) = -657.55307521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.8672: real time 0.8700
SETDIJ: cpu time 0.0920: real time 0.0919
EDDAV: cpu time 4.3721: real time 4.4342
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1107: real time 0.1340
MIXING: cpu time 0.0587: real time 0.0587
--------------------------------------------
LOOP: cpu time 5.5034: real time 5.5914
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6747292E-03 (-0.1180724E-03)
number of electron 519.9999936 magnetization
augmentation part -30.0489317 magnetization
Broyden mixing:
rms(total) = 0.57890E-02 rms(broyden)= 0.57881E-02
rms(prec ) = 0.10074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
3.3137 2.5554 1.7366 1.7366 1.1093 1.1093 0.8139 0.5228 0.4986 0.4355
0.3696 0.2870 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38761.95086248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.12888381
PAW double counting = 57091.91216357 -54834.67335293
entropy T*S EENTRO = -0.08038366
eigenvalues EBANDS = -2117.99457514
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58050029 eV
energy without entropy = -657.50011663 energy(sigma->0) = -657.55370574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 1.0171: real time 1.0167
SETDIJ: cpu time 0.0723: real time 0.0723
EDDAV: cpu time 5.2104: real time 5.2819
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.1187: real time 0.1386
MIXING: cpu time 0.0657: real time 0.0658
--------------------------------------------
LOOP: cpu time 6.4872: real time 6.5782
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1098027E-02 (-0.5386527E-04)
number of electron 519.9999936 magnetization
augmentation part -30.0486643 magnetization
Broyden mixing:
rms(total) = 0.45020E-02 rms(broyden)= 0.45015E-02
rms(prec ) = 0.76286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
3.3883 2.4877 1.9389 1.9389 1.1616 1.1616 0.8621 0.6224 0.5579 0.4724
0.4126 0.3682 0.2869 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38764.30716973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.09737542
PAW double counting = 57076.90884191 -54819.66260765
entropy T*S EENTRO = -0.08038910
eigenvalues EBANDS = -2115.67829249
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58159832 eV
energy without entropy = -657.50120922 energy(sigma->0) = -657.55480195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.8037: real time 0.8114
SETDIJ: cpu time 0.0652: real time 0.0691
EDDAV: cpu time 8.7903: real time 8.9357
DOS: cpu time 0.0026: real time 0.0027
CHARGE: cpu time 0.1929: real time 0.2871
MIXING: cpu time 0.1464: real time 0.1505
--------------------------------------------
LOOP: cpu time 10.0024: real time 10.2577
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1188059E-02 (-0.2898105E-04)
number of electron 519.9999936 magnetization
augmentation part -30.0484434 magnetization
Broyden mixing:
rms(total) = 0.31398E-02 rms(broyden)= 0.31394E-02
rms(prec ) = 0.56646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
3.6266 2.4587 2.4587 1.6223 1.4892 0.9979 0.9979 0.9062 0.5629 0.4768
0.4768 0.2869 0.2759 0.3685 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38765.84787088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.08578799
PAW double counting = 57083.64626996 -54826.39905240
entropy T*S EENTRO = -0.08037045
eigenvalues EBANDS = -2114.15136878
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58278638 eV
energy without entropy = -657.50241592 energy(sigma->0) = -657.55599622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 1.2731: real time 1.2760
SETDIJ: cpu time 0.0735: real time 0.0775
EDDAV: cpu time 5.0131: real time 5.0857
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.1422: real time 0.1761
MIXING: cpu time 0.3139: real time 0.3134
--------------------------------------------
LOOP: cpu time 6.8208: real time 6.9337
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1600857E-02 (-0.1837777E-04)
number of electron 519.9999936 magnetization
augmentation part -30.0481045 magnetization
Broyden mixing:
rms(total) = 0.21324E-02 rms(broyden)= 0.21322E-02
rms(prec ) = 0.35654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
4.1667 2.5103 2.5103 1.6292 1.6292 1.1180 1.1180 0.8529 0.8529 0.5550
0.2759 0.2869 0.4813 0.4551 0.3700 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38767.78018856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07338334
PAW double counting = 57084.21512877 -54826.96961191
entropy T*S EENTRO = -0.08055767
eigenvalues EBANDS = -2112.23116869
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58438723 eV
energy without entropy = -657.50382956 energy(sigma->0) = -657.55753467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.0310: real time 1.0385
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 4.7232: real time 4.7883
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1143: real time 0.1392
MIXING: cpu time 0.0801: real time 0.0806
--------------------------------------------
LOOP: cpu time 6.0332: real time 6.1318
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1153141E-02 (-0.1222142E-04)
number of electron 519.9999936 magnetization
augmentation part -30.0479051 magnetization
Broyden mixing:
rms(total) = 0.20220E-02 rms(broyden)= 0.20218E-02
rms(prec ) = 0.28901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
4.7348 2.5463 2.2747 1.8861 1.8861 1.2270 1.2270 0.8942 0.8942 0.2759
0.2869 0.5451 0.4933 0.4933 0.4643 0.3708 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38769.13295183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.06941393
PAW double counting = 57075.60499318 -54818.35804328
entropy T*S EENTRO = -0.08045991
eigenvalues EBANDS = -2110.88505876
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58554037 eV
energy without entropy = -657.50508046 energy(sigma->0) = -657.55872040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0050: real time 1.0077
SETDIJ: cpu time 0.1083: real time 0.1081
EDDAV: cpu time 3.6403: real time 3.6983
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1377: real time 0.1547
MIXING: cpu time 0.0775: real time 0.0776
--------------------------------------------
LOOP: cpu time 4.9712: real time 5.0488
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.7162941E-03 (-0.6036584E-05)
number of electron 519.9999936 magnetization
augmentation part -30.0479367 magnetization
Broyden mixing:
rms(total) = 0.11709E-02 rms(broyden)= 0.11708E-02
rms(prec ) = 0.16104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
5.6214 2.6772 2.6772 2.5580 1.5139 1.5139 0.9840 0.9840 1.0299 0.8893
0.5586 0.2759 0.2869 0.4839 0.4481 0.4481 0.3793 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38769.89516429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.06963619
PAW double counting = 57074.38290747 -54817.13396030
entropy T*S EENTRO = -0.08052074
eigenvalues EBANDS = -2110.12527677
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58625667 eV
energy without entropy = -657.50573593 energy(sigma->0) = -657.55941642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.8381: real time 0.8397
SETDIJ: cpu time 0.0757: real time 0.0756
EDDAV: cpu time 3.6020: real time 3.6609
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.3091: real time 0.3339
MIXING: cpu time 0.0888: real time 0.0888
--------------------------------------------
LOOP: cpu time 4.9165: real time 5.0017
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5607878E-03 (-0.2917340E-05)
number of electron 519.9999936 magnetization
augmentation part -30.0480642 magnetization
Broyden mixing:
rms(total) = 0.67379E-03 rms(broyden)= 0.67374E-03
rms(prec ) = 0.94269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
6.4227 2.9302 2.3908 2.3908 1.6626 1.3469 1.3469 1.0450 1.0450 0.8112
0.8112 0.5677 0.2759 0.2869 0.4766 0.4766 0.4328 0.3789 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.26047106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07196361
PAW double counting = 57083.53757707 -54826.28770420
entropy T*S EENTRO = -0.08051751
eigenvalues EBANDS = -2109.75913231
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58681746 eV
energy without entropy = -657.50629994 energy(sigma->0) = -657.55997828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8167: real time 0.8244
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 3.7775: real time 3.8586
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.3789: real time 0.4303
MIXING: cpu time 0.1391: real time 0.1390
--------------------------------------------
LOOP: cpu time 5.1966: real time 5.3367
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1640634E-03 (-0.9299263E-06)
number of electron 519.9999936 magnetization
augmentation part -30.0480605 magnetization
Broyden mixing:
rms(total) = 0.54565E-03 rms(broyden)= 0.54560E-03
rms(prec ) = 0.72667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
6.8463 3.0758 2.4820 2.1323 2.1323 1.4435 1.4435 1.0406 1.0406 0.8531
0.8531 0.5677 0.2759 0.2869 0.4884 0.4884 0.4635 0.4424 0.3702 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.40640519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07139263
PAW double counting = 57083.65299534 -54826.40405313
entropy T*S EENTRO = -0.08050052
eigenvalues EBANDS = -2109.61301955
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58698152 eV
energy without entropy = -657.50648100 energy(sigma->0) = -657.56014801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 2.4413: real time 2.4580
SETDIJ: cpu time 0.4545: real time 0.4580
EDDAV: cpu time 9.7450: real time 9.9351
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.4601: real time 0.4804
MIXING: cpu time 0.6548: real time 0.6659
--------------------------------------------
LOOP: cpu time 13.7658: real time 14.0075
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1020943E-03 (-0.4300985E-06)
number of electron 519.9999936 magnetization
augmentation part -30.0480416 magnetization
Broyden mixing:
rms(total) = 0.32282E-03 rms(broyden)= 0.32279E-03
rms(prec ) = 0.46841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
7.5695 3.2547 2.4941 2.4941 2.4449 1.5280 1.5280 1.0406 1.0406 0.9661
0.9161 0.9161 0.2759 0.2869 0.5648 0.3703 0.3790 0.4748 0.4748 0.4540
0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.48901802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07069632
PAW double counting = 57081.55530604 -54824.30727055
entropy T*S EENTRO = -0.08051722
eigenvalues EBANDS = -2109.53028171
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58708361 eV
energy without entropy = -657.50656640 energy(sigma->0) = -657.56024454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.8864: real time 0.8941
SETDIJ: cpu time 0.1106: real time 0.1105
EDDAV: cpu time 3.5980: real time 3.6502
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1196: real time 0.1397
MIXING: cpu time 0.1207: real time 0.1207
--------------------------------------------
LOOP: cpu time 4.8378: real time 4.9178
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1319213E-03 (-0.7259027E-06)
number of electron 519.9999936 magnetization
augmentation part -30.0480478 magnetization
Broyden mixing:
rms(total) = 0.16861E-03 rms(broyden)= 0.16860E-03
rms(prec ) = 0.25204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
7.8639 3.4787 2.4387 2.4387 1.9155 1.9155 1.4799 1.4799 1.0859 1.0859
0.8898 0.8898 0.8235 0.2759 0.2869 0.5637 0.3702 0.3791 0.4754 0.4754
0.4588 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.55835690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07094908
PAW double counting = 57079.69007698 -54822.44225386
entropy T*S EENTRO = -0.08052641
eigenvalues EBANDS = -2109.46060042
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58721553 eV
energy without entropy = -657.50668912 energy(sigma->0) = -657.56037340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.9538: real time 0.9733
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 3.7556: real time 3.8252
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.1317: real time 0.1355
MIXING: cpu time 0.1290: real time 0.1309
--------------------------------------------
LOOP: cpu time 5.0492: real time 5.1441
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3521232E-04 (-0.1716943E-06)
number of electron 519.9999936 magnetization
augmentation part -30.0480666 magnetization
Broyden mixing:
rms(total) = 0.15417E-03 rms(broyden)= 0.15416E-03
rms(prec ) = 0.20204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
7.9392 3.5142 2.4988 2.4988 2.0970 2.0970 1.5054 1.5054 1.0814 1.0814
0.8880 0.8880 0.8334 0.6956 0.2759 0.2869 0.5647 0.3702 0.3791 0.4770
0.4770 0.4551 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.56422835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07135180
PAW double counting = 57080.22025040 -54822.97214616
entropy T*S EENTRO = -0.08052397
eigenvalues EBANDS = -2109.45464502
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58725075 eV
energy without entropy = -657.50672678 energy(sigma->0) = -657.56040942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.8449: real time 0.8636
SETDIJ: cpu time 0.0809: real time 0.0808
EDDAV: cpu time 3.2209: real time 3.3023
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.1163: real time 0.1333
MIXING: cpu time 0.1176: real time 0.1175
--------------------------------------------
LOOP: cpu time 4.3833: real time 4.5008
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1469161E-04 (-0.8965640E-07)
number of electron 519.9999936 magnetization
augmentation part -30.0480728 magnetization
Broyden mixing:
rms(total) = 0.10182E-03 rms(broyden)= 0.10182E-03
rms(prec ) = 0.13982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
8.1666 3.7302 3.3762 2.5407 2.5407 1.9197 1.5589 1.5589 1.4300 1.0412
1.0412 0.9189 0.9092 0.9092 0.2759 0.2869 0.5641 0.5464 0.3702 0.3791
0.4746 0.4746 0.4603 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.56879699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07136127
PAW double counting = 57080.24888339 -54823.00069237
entropy T*S EENTRO = -0.08052783
eigenvalues EBANDS = -2109.45016453
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58726544 eV
energy without entropy = -657.50673761 energy(sigma->0) = -657.56042283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.1375: real time 1.1467
SETDIJ: cpu time 0.3066: real time 0.3262
EDDAV: cpu time 3.7874: real time 3.8251
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1025: real time 0.1201
MIXING: cpu time 0.1148: real time 0.1147
--------------------------------------------
LOOP: cpu time 5.4516: real time 5.5358
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1373405E-04 (-0.1817948E-06)
number of electron 519.9999936 magnetization
augmentation part -30.0480645 magnetization
Broyden mixing:
rms(total) = 0.66132E-04 rms(broyden)= 0.66129E-04
rms(prec ) = 0.83561E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
8.2526 4.6862 3.2012 2.4590 2.3579 1.8104 1.8104 1.5133 1.5133 1.0600
1.0600 0.9824 0.8613 0.8613 0.7615 0.2759 0.2869 0.5638 0.5367 0.3702
0.3791 0.4761 0.4761 0.4562 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.58528878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07103124
PAW double counting = 57079.33546102 -54822.08738072
entropy T*S EENTRO = -0.08052864
eigenvalues EBANDS = -2109.43390498
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58727917 eV
energy without entropy = -657.50675053 energy(sigma->0) = -657.56043629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 2.7293: real time 2.7905
SETDIJ: cpu time 0.2562: real time 0.2601
EDDAV: cpu time 3.7833: real time 3.8429
DOS: cpu time 0.0042: real time 0.0041
--------------------------------------------
LOOP: cpu time 6.7736: real time 6.8983
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6900227E-06 (-0.3377294E-07)
number of electron 519.9999936 magnetization
augmentation part -30.0480645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25680.05329204
-Hartree energ DENC = -38770.58759667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07101697
PAW double counting = 57079.30300392 -54822.05494908
entropy T*S EENTRO = -0.08052977
eigenvalues EBANDS = -2109.43158545
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.58727986 eV
energy without entropy = -657.50675009 energy(sigma->0) = -657.56043660
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5711 2 -88.3486 3 -88.0958 4 -88.6267 5 -88.5577
6 -88.3173 7 -88.4729 8 -88.6937 9 -88.7303 10 -88.3443
11 -88.0824 12 -88.6548 13 -88.3350 14 -88.3168 15 -88.4493
16 -88.3088 17 -88.7870 18 -88.3471 19 -88.0624 20 -88.6956
21 -88.5875 22 -88.3576 23 -88.4071 24 -89.0836 25 -88.5519
26 -88.3422 27 -88.0749 28 -88.6633 29 -88.3516 30 -88.3308
31 -88.4183 32 -89.1733 33 -88.5516 34 -88.3402 35 -88.0928
36 -88.6213 37 -88.2524 38 -88.3377 39 -88.4240 40 -89.0616
41 -88.5455 42 -88.3395 43 -88.0960 44 -88.6036 45 -88.4302
46 -88.3517 47 -88.4212 48 -89.1503 49 -88.5143 50 -88.3538
51 -88.1013 52 -88.5038 53 -88.2886 54 -88.3028 55 -88.5122
56 -88.1849 57 -88.5692 58 -88.3442 59 -88.0922 60 -88.6101
61 -88.4171 62 -88.3185 63 -88.4194 64 -88.2847 65 -88.5134
66 -88.3478 67 -88.0550 68 -88.5912 69 -88.5679 70 -88.3315
71 -88.4250 72 -88.3146 73 -88.6451 74 -88.3379 75 -88.0696
76 -88.5230 77 -88.3875 78 -88.3267 79 -88.4170 80 -88.9344
81 -88.5718 82 -88.3468 83 -88.1036 84 -88.5352 85 -88.4804
86 -88.3181 87 -88.4223 88 -88.1425 89 -88.5446 90 -88.3442
91 -88.0899 92 -88.5448 93 -88.3755 94 -88.3249 95 -88.4912
96 -88.5666 97 -88.5593 98 -88.3431 99 -88.1033 100 -88.5888
101 -88.2479 102 -88.3258 103 -88.4386 104 -88.5865 105 -88.4518
106 -88.3513 107 -88.0905 108 -88.5710 109 -88.4055 110 -88.3274
111 -88.4232 112 -88.2507 113 -88.4311 114 -88.3433 115 -88.0924
116 -88.7195 117 -88.3452 118 -88.3456 119 -88.4829 120 -88.9809
121 -88.4721 122 -88.3406 123 -88.1044 124 -88.6017 125 -88.3682
126 -88.3251 127 -88.4245 128 -88.7644 129 -88.3309 130 -35.2772
131 -35.1779 132 -36.3651 133 -35.4627
E-fermi : 0.5600 XC(G=0): -5.8206 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.7606 2.00000
3 -10.6052 2.00000
4 -10.5881 2.00000
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199 -1.3044 2.00000
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202 -1.2110 2.00000
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206 -1.1012 2.00000
207 -1.0606 2.00000
208 -1.0215 2.00000
209 -0.9793 2.00000
210 -0.9685 2.00000
211 -0.9337 2.00000
212 -0.8747 2.00000
213 -0.8473 2.00000
214 -0.8411 2.00000
215 -0.7957 2.00000
216 -0.7869 2.00000
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218 -0.6611 2.00000
219 -0.6510 2.00000
220 -0.6052 2.00000
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230 -0.1682 2.00000
231 -0.1593 2.00000
232 -0.1105 2.00002
233 -0.0840 2.00005
234 -0.0592 2.00011
235 -0.0414 2.00018
236 -0.0319 2.00023
237 -0.0125 2.00040
238 -0.0086 2.00044
239 0.0201 2.00091
240 0.0299 2.00115
241 0.0739 2.00314
242 0.1129 2.00695
243 0.1413 2.01170
244 0.1622 2.01657
245 0.2118 2.03360
246 0.2683 2.05894
247 0.3053 2.07024
248 0.3099 2.07072
249 0.3420 2.06421
250 0.3619 2.04822
251 0.4045 1.96809
252 0.4130 1.94288
253 0.4308 1.87888
254 0.4315 1.87620
255 0.4357 1.85852
256 0.4519 1.78290
257 0.4694 1.68603
258 0.4801 1.61997
259 0.4930 1.53317
260 0.5102 1.40682
261 0.5312 1.24040
262 0.5697 0.91767
263 0.7204 0.01868
264 0.7762 -0.06329
265 0.8755 -0.04821
266 1.0175 -0.00567
267 1.1049 -0.00080
268 1.2224 -0.00003
269 1.2475 -0.00001
270 1.3088 -0.00000
271 1.3190 -0.00000
272 1.3589 -0.00000
273 1.3741 -0.00000
274 1.4001 -0.00000
275 1.4456 -0.00000
276 1.4785 -0.00000
277 1.5019 -0.00000
278 1.5196 -0.00000
279 1.5756 -0.00000
280 1.6816 -0.00000
281 1.8536 -0.00000
282 1.8641 -0.00000
283 2.1480 -0.00000
284 2.2058 -0.00000
285 2.2336 -0.00000
286 2.2409 -0.00000
287 2.2734 -0.00000
288 2.3073 -0.00000
289 2.3251 -0.00000
290 2.3703 -0.00000
291 2.3732 -0.00000
292 2.3923 -0.00000
293 2.4009 -0.00000
294 2.4481 -0.00000
295 2.4819 -0.00000
296 2.5540 -0.00000
297 2.6537 -0.00000
298 2.6912 -0.00000
299 2.7112 -0.00000
300 2.7543 -0.00000
301 2.7617 -0.00000
302 2.8408 -0.00000
303 2.8684 -0.00000
304 2.8759 -0.00000
305 2.8913 -0.00000
306 2.9062 -0.00000
307 2.9563 -0.00000
308 2.9680 -0.00000
309 2.9889 -0.00000
310 3.0203 -0.00000
311 3.0233 -0.00000
312 3.0284 -0.00000
313 3.0526 -0.00000
314 3.0893 -0.00000
315 3.1026 -0.00000
316 3.1276 -0.00000
317 3.1322 -0.00000
318 3.1565 -0.00000
319 3.1858 -0.00000
320 3.1889 -0.00000
321 3.2104 -0.00000
322 3.2359 -0.00000
323 3.2431 -0.00000
324 3.2791 -0.00000
325 3.2946 -0.00000
326 3.3214 -0.00000
327 3.3483 -0.00000
328 3.3883 -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
19.034 26.560 -0.002 0.001 0.001 -0.004 0.001 0.001
26.560 37.066 -0.003 0.001 0.001 -0.006 0.002 0.002
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0.001 0.001 -0.000 4.269 0.000 -0.001 7.960 0.000
0.001 0.001 -0.000 0.000 4.269 -0.000 0.000 7.960
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0.001 0.002 -0.001 7.960 0.000 -0.001 14.852 0.000
0.001 0.002 -0.000 0.000 7.960 -0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.688 -2.167 0.067 -0.012 -0.017 -0.020 -0.003 0.006
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0.067 -0.015 3.177 -0.052 0.016 -0.757 0.016 -0.005
-0.012 -0.008 -0.052 3.053 -0.007 0.016 -0.739 0.001
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0.006 -0.002 -0.005 0.001 -0.732 0.002 -0.000 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.4556: real time 0.4723
FORLOC: cpu time 4.4172: real time 4.4172
FORNL : cpu time 0.5344: real time 0.5409
STRESS: cpu time 1.7256: real time 1.7266
FORCOR: cpu time 1.6531: real time 1.6524
FORHAR: cpu time 1.2754: real time 1.2959
MIXING: cpu time 0.1931: real time 0.1968
OFIELD: cpu time 0.0007: real time 0.0007
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
Ewald 34492.70825 35401.85086-44214.62196 23.31768 9.47420 13.07720
Hartree 37609.58306 37964.93688-36803.92655 18.61920 3.78220 -0.35974
E(xc) -1622.44249 -1624.04634 -1622.17697 -0.05668 0.07525 -0.22345
Local -78436.88758-79791.27592 74695.31478 -43.54624 -12.05470 -15.58702
n-local 5001.13523 5096.40020 4957.23545 1.09288 -0.06621 5.51658
augment -760.11686 -776.37106 -758.64536 -0.22085 0.15846 -0.56205
Kinetic 3574.48419 3638.50210 3611.42472 2.24545 -3.36782 -1.54959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8262740 25.7066355 -19.6859532 1.4514376 -1.9986156 0.3119295
in kB -8.4057130 8.3667741 -6.4072144 0.4724014 -0.6504922 0.1015241
external PRESSURE = -2.1487178 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.786E-01 -.227E+01 -.454E+02 -.220E-12 -.355E-13 0.126E-11 0.814E-01 0.227E+01 0.454E+02 0.882E-05 0.542E-04 -.975E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97552 2.00422 12.56639 -0.023285 0.021547 0.020735
2.88211 1.92470 8.44430 -0.073294 0.010908 -0.014882
0.96198 1.92470 7.07171 -0.015295 -0.011120 -0.094067
2.91686 2.03971 13.95973 0.007332 -0.013017 -0.005705
0.96269 0.01185 11.22341 -0.023211 -0.023017 0.046515
2.88211 0.00457 9.80101 -0.421820 -0.002407 -0.072075
0.96198 0.00457 5.69811 -0.008625 -0.007210 0.107895
2.10928 0.05260 14.88294 -0.091776 0.005142 -0.021597
0.97988 5.75210 12.64466 -0.024075 -0.009800 0.021336
2.88211 5.76497 8.44430 -0.000137 0.005784 -0.005438
0.96198 5.76497 7.07171 -0.018089 -0.021115 -0.015190
2.97465 5.62532 13.95898 -0.006120 0.019780 -0.000634
0.96435 3.89709 11.16510 -0.002222 -0.001949 0.024035
2.88211 3.84484 9.80101 -0.060674 0.001657 -0.058274
0.96198 3.84484 5.69811 0.039315 0.016891 0.081384
3.52252 3.82557 15.40343 0.011072 0.028911 0.001906
0.94858 9.58493 12.59824 -0.202052 0.072696 0.214736
2.88211 9.60524 8.44430 -0.007951 0.029184 0.008532
0.96198 9.60524 7.07171 0.001308 0.017219 -0.022131
2.94304 9.57739 13.88674 -0.012011 -0.005645 -0.006711
0.96261 7.65502 11.22398 -0.029655 0.034470 0.069401
2.88211 7.68511 9.80101 -0.322477 -0.042141 -0.015969
0.96198 7.68511 5.69811 -0.012702 0.018089 -0.034307
3.94829 7.61922 14.63609 0.008322 0.008708 0.000545
0.94956 13.34974 12.51026 -0.132983 -0.056245 0.162990
2.88211 13.44551 8.44430 -0.096678 0.001428 -0.016393
0.96198 13.44551 7.07171 -0.001170 -0.016175 -0.071500
2.86167 13.45282 13.88814 0.011096 0.001282 0.001759
0.96387 11.45332 11.14744 0.003495 -0.008741 0.039491
2.88211 11.52538 9.80101 0.024526 -0.023824 -0.095921
0.96198 11.52538 5.69811 0.018476 -0.002230 0.064173
3.94020 11.52625 14.65455 0.037761 -0.033733 0.000206
4.78578 1.83811 12.52654 0.004480 -0.000138 0.013914
6.72238 1.92470 8.44430 0.098563 -0.017741 -0.007384
4.80225 1.92470 7.07171 0.004973 0.008409 0.003477
6.74137 1.92598 13.86182 0.007696 -0.012627 0.006377
4.79821 0.01312 11.09220 0.002276 0.000529 0.039697
6.72238 0.00457 9.80101 0.357189 -0.004811 -0.059988
4.80225 0.00457 5.69811 0.018941 -0.003098 0.012756
7.68321 15.31499 14.70343 0.017084 -0.008634 -0.011105
4.81038 5.75474 12.43217 -0.006891 -0.006916 0.013370
6.72238 5.76497 8.44430 0.021436 0.015880 -0.006410
4.80225 5.76497 7.07171 -0.030761 -0.023207 -0.074615
6.66192 5.89428 13.93207 0.002702 0.006358 0.002742
4.79473 3.78497 11.15732 0.006544 -0.010205 0.025648
6.72238 3.84484 9.80101 -0.029227 0.035703 -0.006120
4.80225 3.84484 5.69811 0.025294 0.026466 0.004450
5.75318 3.89034 14.67170 0.011050 0.000717 -0.002200
4.85384 9.62472 12.41940 0.001573 -0.000750 0.010769
6.72238 9.60524 8.44430 -0.007537 -0.042056 -0.026204
4.80225 9.60524 7.07171 -0.017441 0.013126 -0.073219
6.62372 9.58835 13.96867 -0.001537 0.008315 -0.001800
4.80637 7.68739 11.10344 0.002366 -0.000104 0.030512
6.72238 7.68511 9.80101 0.370593 0.020874 -0.053605
4.80225 7.68511 5.69811 0.042705 -0.004296 0.162572
6.16137 7.71062 15.37122 -0.001505 0.006520 -0.012408
4.81415 13.54329 12.52819 0.001703 -0.003856 0.013928
6.72238 13.44551 8.44430 0.091354 -0.027153 -0.024356
4.80225 13.44551 7.07171 0.011088 0.002477 0.004224
6.69508 13.33545 13.93947 0.007555 -0.005138 -0.006386
4.80553 11.59429 11.15529 0.006437 0.000361 0.029536
6.72238 11.52538 9.80101 0.045021 0.012223 -0.007518
4.80225 11.52538 5.69811 -0.004724 -0.018141 0.003737
6.16592 11.49239 15.32753 0.021651 0.001965 -0.001951
8.66719 2.02786 12.49937 -0.006746 0.002522 0.002699
10.56265 1.92470 8.44430 -0.105911 -0.015952 -0.009180
8.64252 1.92470 7.07171 -0.013530 0.008384 -0.088653
10.51456 1.81713 13.94989 0.003198 0.008356 -0.019752
8.64297 0.00642 11.21582 0.023534 -0.005443 0.037629
10.56265 0.00457 9.80101 -0.286991 -0.018790 0.001727
8.64252 0.00457 5.69811 -0.013284 0.017914 0.079709
9.91929 15.34838 15.32777 0.007088 -0.021712 -0.076013
8.65538 5.79468 12.63297 -0.000493 -0.003398 0.009072
10.56265 5.76497 8.44430 0.020418 -0.005338 0.005609
8.64252 5.76497 7.07171 -0.002559 -0.000082 -0.023473
10.65590 5.87808 13.92750 -0.029927 0.002237 -0.008068
8.64618 3.93274 11.16061 0.005144 0.000310 0.021026
10.56265 3.84484 9.80101 0.077048 0.041680 0.004072
8.64252 3.84484 5.69811 0.001294 -0.016117 0.037060
11.46972 3.82550 14.66969 0.073638 0.012874 -0.076565
8.63820 9.59827 12.67374 0.092619 0.047632 0.133498
10.56265 9.60524 8.44430 -0.004711 -0.049041 -0.028429
8.64252 9.60524 7.07171 0.003873 0.027994 -0.026667
10.66628 9.57357 13.97314 0.042597 0.312221 0.400648
8.63905 7.70496 11.22793 0.026485 0.018346 0.051313
10.56265 7.68511 9.80101 -0.352644 0.072596 0.015592
8.64252 7.68511 5.69811 0.004342 -0.032923 0.004929
11.15049 7.69444 15.37395 0.055307 -0.018771 -0.074013
8.64682 13.36762 12.54567 0.074531 -0.045002 0.112912
10.56265 13.44551 8.44430 -0.117327 -0.030764 -0.054175
8.64252 13.44551 7.07171 0.015428 0.045033 -0.081707
10.53825 13.46599 13.98865 0.059972 -0.224432 0.324080
8.63953 11.46035 11.17642 -0.005158 -0.011742 0.023841
10.56265 11.52538 9.80101 -0.053128 0.049718 0.048511
8.64252 11.52538 5.69811 0.012160 -0.001412 0.104624
11.21364 11.55649 15.35620 0.096113 0.108028 0.271793
12.47997 1.83602 12.57010 -0.000750 0.008623 0.011516
14.40292 1.92470 8.44430 0.084847 0.007174 -0.032740
12.48279 1.92470 7.07171 0.010947 -0.000916 0.007423
14.40083 1.97896 13.95209 -0.014281 0.032228 0.072955
12.48228 0.00792 11.11692 0.005354 -0.052142 0.038289
14.40292 0.00457 9.80101 0.291510 0.025997 0.069323
12.48279 0.00457 5.69811 -0.017453 0.006434 0.022337
15.18741 0.00625 14.95236 0.000078 -0.009275 -0.218571
12.48440 5.75336 12.41805 -0.016036 0.002174 -0.001142
14.40292 5.76497 8.44430 -0.007539 0.014594 -0.003488
12.48279 5.76497 7.07171 -0.006238 -0.009379 -0.075164
14.32876 5.66104 13.92428 -0.030909 -0.021137 0.017567
12.48780 3.77210 11.16703 -0.023625 0.014148 0.003071
14.40292 3.84484 9.80101 0.025633 -0.044774 0.014204
12.48279 3.84484 5.69811 -0.011445 0.035532 -0.000439
13.71658 3.82312 15.26405 0.040130 -0.010199 0.106971
12.45764 9.66382 12.43524 0.047891 0.103768 0.299848
14.40292 9.60524 8.44430 0.016172 0.009863 0.015234
12.48279 9.60524 7.07171 0.013550 0.020920 -0.064981
14.31156 9.68577 13.96133 -0.096419 0.332538 0.504464
12.48268 7.70202 11.11262 -0.002035 0.112565 0.143224
14.40292 7.68511 9.80101 0.301828 -0.010745 0.032706
12.48279 7.68511 5.69811 0.001298 -0.003549 0.143578
13.36972 7.65236 14.63944 0.030502 0.127617 0.027356
12.45830 13.54887 12.57050 0.012803 -0.099294 0.160058
14.40292 13.44551 8.44430 0.101351 0.001402 -0.029737
12.48279 13.44551 7.07171 0.024738 -0.005149 0.025235
14.39842 13.39755 13.94642 -0.098680 -0.184294 0.426151
12.47726 11.62202 11.16084 0.010802 -0.000989 0.016149
14.40292 11.52538 9.80101 -0.058280 0.014993 -0.034406
12.48279 11.52538 5.69811 -0.020477 -0.036627 -0.016176
13.62124 11.62861 15.45347 -0.239501 -0.229572 -2.019984
11.06755 11.52106 18.00386 -0.435575 -0.509996 -0.161859
11.73769 10.22506 18.48141 -0.259658 0.287636 -0.438181
9.58318 11.43132 18.23303 -0.002100 -0.164463 0.008452
13.61520 11.86995 16.91937 0.818259 -0.161339 0.438045
11.49316 12.47650 19.13636 0.143878 0.134329 -0.948222
-----------------------------------------------------------------------------------
total drift: 0.002815 0.001137 0.000844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.5872798621 eV
energy without entropy= -657.5067500886 energy(sigma->0) = -657.56043660
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.9650: real time 0.9806
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 239.2085: real time 243.0642
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.885 0.066 1.686
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.729 0.900 0.064 1.693
5 0.725 0.894 0.056 1.676
6 0.725 0.933 0.062 1.721
7 0.828 0.718 0.030 1.577
8 0.760 0.866 0.049 1.675
9 0.721 0.902 0.058 1.682
10 0.730 0.912 0.064 1.706
11 0.728 0.923 0.061 1.712
12 0.731 0.902 0.063 1.697
13 0.728 0.929 0.060 1.717
14 0.726 0.931 0.062 1.719
15 0.828 0.719 0.030 1.577
16 0.794 0.815 0.046 1.654
17 0.722 0.900 0.059 1.680
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.732 0.926 0.059 1.717
21 0.725 0.906 0.058 1.689
22 0.727 0.928 0.062 1.717
23 0.829 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.734 0.896 0.066 1.696
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.922 0.063 1.713
29 0.725 0.939 0.062 1.726
30 0.725 0.932 0.063 1.719
31 0.827 0.720 0.030 1.577
32 0.781 0.817 0.056 1.654
33 0.731 0.913 0.067 1.711
34 0.731 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.929 0.060 1.715
37 0.729 0.961 0.067 1.757
38 0.725 0.932 0.062 1.720
39 0.829 0.719 0.030 1.578
40 0.781 0.819 0.052 1.652
41 0.739 0.900 0.072 1.710
42 0.730 0.912 0.064 1.707
43 0.729 0.921 0.061 1.712
44 0.731 0.905 0.064 1.700
45 0.729 0.924 0.062 1.715
46 0.726 0.928 0.062 1.716
47 0.827 0.719 0.030 1.577
48 0.784 0.811 0.053 1.649
49 0.745 0.896 0.073 1.714
50 0.730 0.912 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.890 0.064 1.682
53 0.729 0.950 0.065 1.744
54 0.725 0.932 0.062 1.720
55 0.828 0.717 0.030 1.576
56 0.795 0.816 0.046 1.657
57 0.732 0.909 0.067 1.708
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.903 0.063 1.696
61 0.727 0.927 0.062 1.716
62 0.726 0.930 0.062 1.718
63 0.829 0.719 0.030 1.578
64 0.787 0.824 0.046 1.657
65 0.731 0.910 0.067 1.709
66 0.730 0.912 0.064 1.706
67 0.729 0.922 0.061 1.712
68 0.730 0.904 0.063 1.697
69 0.725 0.898 0.057 1.680
70 0.726 0.930 0.062 1.717
71 0.827 0.720 0.030 1.577
72 0.778 0.832 0.045 1.655
73 0.722 0.907 0.059 1.687
74 0.730 0.913 0.064 1.706
75 0.728 0.923 0.061 1.712
76 0.730 0.907 0.064 1.701
77 0.725 0.934 0.061 1.720
78 0.726 0.928 0.062 1.717
79 0.827 0.719 0.030 1.577
80 0.777 0.830 0.052 1.660
81 0.724 0.897 0.056 1.676
82 0.731 0.912 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.729 0.874 0.057 1.660
85 0.725 0.905 0.057 1.688
86 0.725 0.929 0.061 1.716
87 0.829 0.719 0.030 1.578
88 0.791 0.817 0.046 1.654
89 0.733 0.893 0.065 1.691
90 0.731 0.912 0.064 1.707
91 0.729 0.921 0.061 1.712
92 0.727 0.881 0.058 1.667
93 0.727 0.922 0.059 1.708
94 0.727 0.927 0.062 1.716
95 0.828 0.718 0.030 1.576
96 0.735 0.837 0.042 1.614
97 0.733 0.897 0.066 1.696
98 0.730 0.913 0.064 1.707
99 0.728 0.922 0.061 1.711
100 0.728 0.900 0.063 1.692
101 0.727 0.953 0.065 1.745
102 0.725 0.929 0.062 1.716
103 0.829 0.718 0.030 1.578
104 0.759 0.864 0.047 1.669
105 0.741 0.901 0.072 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.730 0.911 0.063 1.704
109 0.727 0.922 0.061 1.710
110 0.726 0.928 0.062 1.716
111 0.828 0.719 0.030 1.578
112 0.775 0.842 0.046 1.663
113 0.732 0.910 0.066 1.708
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.731 0.874 0.052 1.657
117 0.726 0.941 0.064 1.732
118 0.726 0.929 0.062 1.717
119 0.827 0.718 0.030 1.576
120 0.779 0.820 0.055 1.654
121 0.726 0.914 0.060 1.699
122 0.730 0.912 0.064 1.707
123 0.728 0.922 0.061 1.711
124 0.725 0.893 0.057 1.676
125 0.727 0.926 0.062 1.714
126 0.726 0.930 0.062 1.718
127 0.828 0.719 0.030 1.578
128 0.725 0.884 0.061 1.670
129 0.702 0.926 0.077 1.704
130 0.135 0.001 0.000 0.136
131 0.139 0.001 0.000 0.140
132 0.137 0.001 0.000 0.138
133 0.133 0.001 0.000 0.133
--------------------------------------------------
tot 96.82 113.65 7.35 217.82
total amount of memory used by VASP MPI-rank0 170266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12455. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 338.712
User time (sec): 295.478
System time (sec): 43.234
Elapsed time (sec): 363.030
Maximum memory used (kb): 642588.
Average memory used (kb): 0.
Minor page faults: 428622
Major page faults: 0
Voluntary context switches: 10036