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 09:02:44
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 2.35 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 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 2.38 1 2.39
5 0.063 0.001 0.537- 6 2.39 25 2.39 102 2.39 1 2.40
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.136 0.004 0.711- 104 2.29 28 2.32 4 2.34
9 0.064 0.375 0.606- 13 2.37 21 2.37 108 2.38 12 2.39
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 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 9 2.39 41 2.39
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.38
17 0.063 0.624 0.603- 21 2.36 29 2.36 20 2.37 116 2.38
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.32 17 2.37 49 2.41
21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33
25 0.063 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.39
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.33 30 2.35 126 2.35 17 2.36
30 0.188 0.750 0.469- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.272- 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 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 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 0.531- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.33 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 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 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 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.272- 35 2.36 43 2.36
48 0.374 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.272- 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 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 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 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.537- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.646 0.999 0.736- 40 2.33 68 2.37 92 2.39
73 0.563 0.377 0.605- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 105 2.37 88 2.38 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 0.469- 66 2.35 74 2.35 77 2.35 109 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.745 0.249 0.703- 112 2.31 76 2.33 68 2.33
81 0.562 0.625 0.607- 85 2.38 84 2.38 93 2.38 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.622 0.668- 113 2.36 81 2.38 96 2.39 88 2.40
85 0.562 0.501 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.469- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.725 0.501 0.737- 120 2.34 76 2.38 84 2.40
89 0.562 0.870 0.601- 93 2.35 92 2.36 69 2.40 60 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.878 0.669- 89 2.36 121 2.38 96 2.38 72 2.39
93 0.562 0.746 0.535- 89 2.35 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.728 0.751 0.725- 92 2.38 84 2.39 128 2.45
97 0.812 0.119 0.603- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.127 0.668- 104 2.35 112 2.36 97 2.37 1 2.38
101 0.813 0.000 0.533- 102 2.33 70 2.34 97 2.34 121 2.35
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.987 0.001 0.721- 8 2.29 124 2.34 100 2.35
105 0.812 0.374 0.595- 109 2.35 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.667- 120 2.33 112 2.34 105 2.38 9 2.38
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.37 97 2.39
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.891 0.249 0.728- 80 2.31 108 2.34 100 2.36
113 0.810 0.629 0.595- 125 2.33 117 2.36 84 2.36 116 2.41
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.934 0.628 0.666- 120 2.34 17 2.38 128 2.38 113 2.41
117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.36
118 0.938 0.500 0.469- 117 2.33 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.870 0.499 0.701- 108 2.33 116 2.34 88 2.34
121 0.811 0.881 0.603- 101 2.35 92 2.38 125 2.38 124 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.940 0.876 0.667- 104 2.34 25 2.36 128 2.38 121 2.39
125 0.812 0.756 0.535- 113 2.33 94 2.36 126 2.36 121 2.38
126 0.938 0.750 0.469- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.888 0.753 0.725- 124 2.38 116 2.38 96 2.45
129 0.745 0.754 0.877- 130 1.49 133 1.52 131 1.62
130 0.769 0.662 0.892- 129 1.49
131 0.639 0.750 0.873- 129 1.62
132 0.848 0.783 0.841-
133 0.750 0.809 0.937- 129 1.52
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)
0.063874640 0.130491910 0.601908300
0.187589760 0.125214770 0.404088790
0.062589760 0.125214770 0.338294740
0.190191210 0.133244390 0.668818540
0.062732130 0.000779070 0.537466340
0.187589760 0.000214770 0.469121400
0.062589760 0.000214770 0.272451930
0.135743600 0.003525730 0.711291870
0.064283890 0.374512530 0.605568610
0.187589760 0.375214770 0.404088790
0.062589760 0.375214770 0.338294740
0.193727360 0.366197020 0.668935060
0.062833650 0.253544490 0.534793850
0.187589760 0.250214770 0.469121400
0.062589760 0.250214770 0.272451930
0.229197210 0.249154340 0.738481930
0.062613990 0.623558500 0.602938580
0.187589760 0.625214770 0.404088790
0.062589760 0.625214770 0.338294740
0.191689330 0.623282050 0.665398820
0.062896330 0.498338610 0.537450200
0.187589760 0.500214770 0.469121400
0.062589760 0.500214770 0.272451930
0.257058030 0.495915170 0.701472950
0.062550660 0.869216660 0.598918770
0.187589760 0.875214770 0.404088790
0.062589760 0.875214770 0.338294740
0.186672430 0.875449990 0.665348650
0.062622660 0.745637510 0.534007330
0.187589760 0.750214770 0.469121400
0.062589760 0.750214770 0.272451930
0.256631500 0.750081950 0.702242220
0.311580990 0.119650870 0.600008310
0.437589760 0.125214770 0.404088790
0.312589760 0.125214770 0.338294740
0.438754770 0.125247270 0.664161720
0.312343810 0.000840430 0.531285500
0.437589760 0.000214770 0.469121400
0.312589760 0.000214770 0.272451930
0.499873370 0.996898670 0.704804880
0.313067350 0.374568130 0.595565680
0.437589760 0.375214770 0.404088790
0.312589760 0.375214770 0.338294740
0.433517450 0.383700460 0.667603690
0.312128320 0.246361860 0.534392090
0.437589760 0.250214770 0.469121400
0.312589760 0.250214770 0.272451930
0.374417250 0.253104940 0.702967310
0.316018200 0.626465720 0.594911390
0.437589760 0.625214770 0.404088790
0.312589760 0.625214770 0.338294740
0.430959040 0.624067820 0.669294590
0.312847140 0.500363770 0.531779900
0.437589760 0.500214770 0.469121400
0.312589760 0.500214770 0.272451930
0.401099650 0.501919370 0.736764850
0.313486220 0.881602200 0.600076760
0.437589760 0.875214770 0.404088790
0.312589760 0.875214770 0.338294740
0.435716240 0.868191260 0.667878180
0.312842230 0.754671870 0.534309090
0.437589760 0.750214770 0.469121400
0.312589760 0.750214770 0.272451930
0.401476330 0.748152280 0.734621440
0.564116750 0.131891500 0.598844190
0.687589760 0.125214770 0.404088790
0.562589760 0.125214770 0.338294740
0.684259260 0.117722800 0.668566900
0.562517760 0.000392950 0.537245500
0.687589760 0.000214770 0.469121400
0.562589760 0.000214770 0.272451930
0.645602280 0.999306760 0.735655820
0.563189610 0.377202330 0.605164120
0.687589760 0.375214770 0.404088790
0.562589760 0.375214770 0.338294740
0.693321580 0.382941660 0.667220950
0.562830710 0.255910870 0.534590560
0.687589760 0.250214770 0.469121400
0.562589760 0.250214770 0.272451930
0.744648110 0.249081930 0.703038830
0.561569420 0.624576930 0.606725650
0.687589760 0.625214770 0.404088790
0.562589760 0.625214770 0.338294740
0.692576560 0.621526050 0.667783110
0.562153300 0.501433350 0.537726840
0.687589760 0.500214770 0.469121400
0.562589760 0.500214770 0.272451930
0.725228650 0.501093480 0.737144170
0.562358760 0.870298110 0.600661870
0.687589760 0.875214770 0.404088790
0.562589760 0.875214770 0.338294740
0.684416750 0.878478090 0.669021160
0.562471470 0.745933960 0.535434820
0.687589760 0.750214770 0.469121400
0.562589760 0.750214770 0.272451930
0.728128210 0.750845310 0.725407970
0.812317130 0.119320560 0.602809100
0.937589760 0.125214770 0.404088790
0.812589760 0.125214770 0.338294740
0.938243630 0.126757810 0.668358250
0.812796810 0.000251420 0.532771300
0.937589760 0.000214770 0.469121400
0.812589760 0.000214770 0.272451930
0.987115310 0.000511680 0.720930900
0.812426220 0.374034060 0.595169290
0.937589760 0.375214770 0.404088790
0.812589760 0.375214770 0.338294740
0.933236240 0.369342010 0.666528250
0.813083450 0.244849230 0.534934290
0.937589760 0.250214770 0.469121400
0.812589760 0.250214770 0.272451930
0.891242580 0.248677990 0.727906130
0.810236930 0.628733110 0.595159530
0.937589760 0.625214770 0.404088790
0.812589760 0.625214770 0.338294740
0.933663930 0.628449540 0.666180820
0.812544440 0.501010780 0.532246760
0.937589760 0.500214770 0.469121400
0.812589760 0.500214770 0.272451930
0.869582250 0.498793510 0.700936190
0.810958920 0.880618150 0.603010810
0.937589760 0.875214770 0.404088790
0.812589760 0.875214770 0.338294740
0.940092970 0.875801520 0.666679690
0.812305440 0.756388680 0.534625020
0.937589760 0.750214770 0.469121400
0.812589760 0.750214770 0.272451930
0.887690130 0.753301530 0.724829130
0.744713250 0.753740860 0.877284860
0.769082360 0.661957440 0.892471320
0.639209780 0.750038240 0.873044130
0.848028420 0.782635660 0.840922280
0.749695620 0.809332280 0.937368690
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 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)
0.06387464 0.13049191 0.60190830
0.18758976 0.12521477 0.40408879
0.06258976 0.12521477 0.33829474
0.19019121 0.13324439 0.66881854
0.06273213 0.00077907 0.53746634
0.18758976 0.00021477 0.46912140
0.06258976 0.00021477 0.27245193
0.13574360 0.00352573 0.71129187
0.06428389 0.37451253 0.60556861
0.18758976 0.37521477 0.40408879
0.06258976 0.37521477 0.33829474
0.19372736 0.36619702 0.66893506
0.06283365 0.25354449 0.53479385
0.18758976 0.25021477 0.46912140
0.06258976 0.25021477 0.27245193
0.22919721 0.24915434 0.73848193
0.06261399 0.62355850 0.60293858
0.18758976 0.62521477 0.40408879
0.06258976 0.62521477 0.33829474
0.19168933 0.62328205 0.66539882
0.06289633 0.49833861 0.53745020
0.18758976 0.50021477 0.46912140
0.06258976 0.50021477 0.27245193
0.25705803 0.49591517 0.70147295
0.06255066 0.86921666 0.59891877
0.18758976 0.87521477 0.40408879
0.06258976 0.87521477 0.33829474
0.18667243 0.87544999 0.66534865
0.06262266 0.74563751 0.53400733
0.18758976 0.75021477 0.46912140
0.06258976 0.75021477 0.27245193
0.25663150 0.75008195 0.70224222
0.31158099 0.11965087 0.60000831
0.43758976 0.12521477 0.40408879
0.31258976 0.12521477 0.33829474
0.43875477 0.12524727 0.66416172
0.31234381 0.00084043 0.53128550
0.43758976 0.00021477 0.46912140
0.31258976 0.00021477 0.27245193
0.49987337 0.99689867 0.70480488
0.31306735 0.37456813 0.59556568
0.43758976 0.37521477 0.40408879
0.31258976 0.37521477 0.33829474
0.43351745 0.38370046 0.66760369
0.31212832 0.24636186 0.53439209
0.43758976 0.25021477 0.46912140
0.31258976 0.25021477 0.27245193
0.37441725 0.25310494 0.70296731
0.31601820 0.62646572 0.59491139
0.43758976 0.62521477 0.40408879
0.31258976 0.62521477 0.33829474
0.43095904 0.62406782 0.66929459
0.31284714 0.50036377 0.53177990
0.43758976 0.50021477 0.46912140
0.31258976 0.50021477 0.27245193
0.40109965 0.50191937 0.73676485
0.31348622 0.88160220 0.60007676
0.43758976 0.87521477 0.40408879
0.31258976 0.87521477 0.33829474
0.43571624 0.86819126 0.66787818
0.31284223 0.75467187 0.53430909
0.43758976 0.75021477 0.46912140
0.31258976 0.75021477 0.27245193
0.40147633 0.74815228 0.73462144
0.56411675 0.13189150 0.59884419
0.68758976 0.12521477 0.40408879
0.56258976 0.12521477 0.33829474
0.68425926 0.11772280 0.66856690
0.56251776 0.00039295 0.53724550
0.68758976 0.00021477 0.46912140
0.56258976 0.00021477 0.27245193
0.64560228 0.99930676 0.73565582
0.56318961 0.37720233 0.60516412
0.68758976 0.37521477 0.40408879
0.56258976 0.37521477 0.33829474
0.69332158 0.38294166 0.66722095
0.56283071 0.25591087 0.53459056
0.68758976 0.25021477 0.46912140
0.56258976 0.25021477 0.27245193
0.74464811 0.24908193 0.70303883
0.56156942 0.62457693 0.60672565
0.68758976 0.62521477 0.40408879
0.56258976 0.62521477 0.33829474
0.69257656 0.62152605 0.66778311
0.56215330 0.50143335 0.53772684
0.68758976 0.50021477 0.46912140
0.56258976 0.50021477 0.27245193
0.72522865 0.50109348 0.73714417
0.56235876 0.87029811 0.60066187
0.68758976 0.87521477 0.40408879
0.56258976 0.87521477 0.33829474
0.68441675 0.87847809 0.66902116
0.56247147 0.74593396 0.53543482
0.68758976 0.75021477 0.46912140
0.56258976 0.75021477 0.27245193
0.72812821 0.75084531 0.72540797
0.81231713 0.11932056 0.60280910
0.93758976 0.12521477 0.40408879
0.81258976 0.12521477 0.33829474
0.93824363 0.12675781 0.66835825
0.81279681 0.00025142 0.53277130
0.93758976 0.00021477 0.46912140
0.81258976 0.00021477 0.27245193
0.98711531 0.00051168 0.72093090
0.81242622 0.37403406 0.59516929
0.93758976 0.37521477 0.40408879
0.81258976 0.37521477 0.33829474
0.93323624 0.36934201 0.66652825
0.81308345 0.24484923 0.53493429
0.93758976 0.25021477 0.46912140
0.81258976 0.25021477 0.27245193
0.89124258 0.24867799 0.72790613
0.81023693 0.62873311 0.59515953
0.93758976 0.62521477 0.40408879
0.81258976 0.62521477 0.33829474
0.93366393 0.62844954 0.66618082
0.81254444 0.50101078 0.53224676
0.93758976 0.50021477 0.46912140
0.81258976 0.50021477 0.27245193
0.86958225 0.49879351 0.70093619
0.81095892 0.88061815 0.60301081
0.93758976 0.87521477 0.40408879
0.81258976 0.87521477 0.33829474
0.94009297 0.87580152 0.66667969
0.81230544 0.75638868 0.53462502
0.93758976 0.75021477 0.46912140
0.81258976 0.75021477 0.27245193
0.88769013 0.75330153 0.72482913
0.74471325 0.75374086 0.87728486
0.76908236 0.66195744 0.89247132
0.63920978 0.75003824 0.87304413
0.84802842 0.78263566 0.84092228
0.74969562 0.80933228 0.93736869
position of ions in cartesian coordinates (Angst):
0.98118346 2.00449667 12.55696280
2.88158131 1.92343410 8.43006801
0.96144631 1.92343410 7.05747780
2.92154239 2.04677773 13.95283888
0.96363327 0.01196736 11.21257979
2.88158131 0.00329910 9.78677312
0.96144631 0.00329910 5.68387037
2.08516830 0.05415902 14.83891409
0.98746998 5.75291693 12.63332390
2.88158131 5.76370410 8.43006801
0.96144631 5.76370410 7.05747780
2.97586148 5.62518172 13.95526971
0.96519272 3.89471719 11.15682652
2.88158131 3.84356910 9.78677312
0.96144631 3.84356910 5.68387037
3.52071668 3.82727975 15.40615095
0.96181851 9.57853200 12.57845642
2.88158131 9.60397410 8.43006801
0.96144631 9.60397410 7.05747780
2.94455513 9.57428543 13.88149695
0.96615556 7.65501926 11.21224308
2.88158131 7.68383910 9.78677312
0.96144631 7.68383910 5.68387037
3.94868896 7.61779260 14.63407257
0.96084569 13.35210665 12.49459547
2.88158131 13.44424410 8.43006801
0.96144631 13.44424410 7.05747780
2.86749013 13.44785733 13.88045031
0.96195169 11.45379744 11.14041820
2.88158131 11.52410910 9.78677312
0.96144631 11.52410910 5.68387037
3.94213700 11.52206884 14.65012101
4.78622051 1.83796659 12.51732536
6.72185131 1.92343410 8.43006801
4.80171631 1.92343410 7.05747780
6.73974712 1.92393333 13.85568867
4.79793825 0.01290991 11.08363560
6.72185131 0.00329910 9.78677312
4.80171631 0.00329910 5.68387037
7.67859483 15.31344022 14.70358302
4.80905261 5.75377101 12.42464357
6.72185131 5.76370410 8.43006801
4.80171631 5.76370410 7.05747780
6.65929623 5.89405346 13.92749477
4.79462809 3.78438424 11.14844503
6.72185131 3.84356910 9.78677312
4.80171631 3.84356910 5.68387037
5.75145333 3.88796523 14.66524778
4.85438085 9.62319004 12.41099383
6.72185131 9.60397410 8.43006801
4.80171631 9.60397410 7.05747780
6.61999629 9.58635571 13.96277019
4.80566995 7.68612790 11.09394973
6.72185131 7.68383910 9.78677312
4.80171631 7.68383910 5.68387037
6.16132381 7.71002360 15.37032936
4.81548690 13.54236192 12.51875336
6.72185131 13.44424410 8.43006801
4.80171631 13.44424410 7.05747780
6.69307202 13.33635540 13.93322116
4.80559452 11.59257497 11.14671349
6.72185131 11.52410910 9.78677312
4.80171631 11.52410910 5.68387037
6.16711002 11.49242703 15.32561371
8.66544253 2.02599588 12.49303958
10.56212131 1.92343410 8.43006801
8.64198631 1.92343410 7.05747780
10.51096123 1.80834935 13.94758918
8.64088031 0.00603614 11.20797264
10.56212131 0.00329910 9.78677312
8.64198631 0.00329910 5.68387037
9.91714827 15.35043108 15.34719286
8.65120065 5.79423517 12.62488546
10.56212131 5.76370410 8.43006801
8.64198631 5.76370410 7.05747780
10.65016826 5.88239747 13.91951008
8.64568756 3.93106735 11.15258550
10.56212131 3.84356910 9.78677312
8.64198631 3.84356910 5.68387037
11.43859919 3.82616745 14.66673983
8.62631279 9.59417619 12.65746197
10.56212131 9.60397410 8.43006801
8.64198631 9.60397410 7.05747780
10.63872394 9.54731138 13.93123782
8.63528181 7.70255780 11.21801432
10.56212131 7.68383910 9.78677312
8.64198631 7.68383910 5.68387037
11.14029531 7.69733703 15.37824270
8.63843790 13.36871889 12.53095988
10.56212131 13.44424410 8.43006801
8.64198631 13.44424410 7.05747780
10.51338045 13.49437222 13.95706592
8.64016925 11.45835123 11.17019838
10.56212131 11.52410910 9.78677312
8.64198631 11.52410910 5.68387037
11.18483568 11.53379487 15.13340304
12.47806842 1.83289267 12.57575522
14.40239131 1.92343410 8.43006801
12.48225631 1.92343410 7.05747780
14.41243546 1.94713686 13.94323634
12.48543682 0.00386208 11.11463224
14.40239131 0.00329910 9.78677312
12.48225631 0.00329910 5.68387037
15.16315725 0.00785996 15.04000276
12.47974416 5.74556712 12.41637411
14.40239131 5.76370410 8.43006801
12.48225631 5.76370410 7.05747780
14.33551654 5.67349216 13.90505903
12.48983992 3.76114861 11.15975636
14.40239131 3.84356910 9.78677312
12.48225631 3.84356910 5.68387037
13.69044857 3.81996250 15.18551945
12.44611430 9.65801960 12.41617050
14.40239131 9.60397410 8.43006801
12.48225631 9.60397410 7.05747780
14.34208632 9.65366366 13.89781097
12.48156015 7.69606667 11.10368933
14.40239131 7.68383910 9.78677312
12.48225631 7.68383910 5.68387037
13.35772251 7.66200701 14.62287472
12.45720485 13.52724585 12.57996328
14.40239131 13.44424410 8.43006801
12.48225631 13.44424410 7.05747780
14.44084332 13.45325721 13.90821836
12.47788885 11.61894702 11.15330440
14.40239131 11.52410910 9.78677312
12.48225631 11.52410910 5.68387037
13.63587910 11.57152507 15.12132732
11.43959981 11.57827365 18.30184657
11.81393566 10.16838119 18.61866528
9.81895257 11.52139741 18.21337680
13.02663240 12.02212898 17.54325333
11.51613439 12.43221790 19.55531062
--------------------------------------------------------------------------------------------------------
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 170276. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12465. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0003: real time 0.0003
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 1593
Maximum index for augmentation-charges 518 (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 0.1145: real time 0.1149
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9821: real time 0.9839
SETDIJ: cpu time 0.0979: real time 0.0979
EDDAV: cpu time 13.4292: real time 31.0778
DOS: cpu time 0.0158: real time 0.0918
--------------------------------------------
LOOP: cpu time 14.5282: real time 32.2546
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1526549E+04 (-0.1224356E+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 = 25643.41482313
-Hartree energ DENC = -38214.08618949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.83633804
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.02314529
eigenvalues EBANDS = -417.70024305
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1526.54885366 eV
energy without entropy = 1526.57199895 energy(sigma->0) = 1526.55656875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 11.7534: real time 16.3735
DOS: cpu time 0.0162: real time 0.0932
--------------------------------------------
LOOP: cpu time 11.7704: real time 16.4695
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2022131E+04 (-0.1937814E+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 = 25643.41482313
-Hartree energ DENC = -38214.08618949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.83633804
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00044304
eigenvalues EBANDS = -2439.85438811
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.58170308 eV
energy without entropy = -495.58214612 energy(sigma->0) = -495.58185076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 18.3241: real time 38.9042
DOS: cpu time 0.0112: real time 0.0472
--------------------------------------------
LOOP: cpu time 18.3365: real time 38.9527
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1679818E+03 (-0.1632555E+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 = 25643.41482313
-Hartree energ DENC = -38214.08618949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.83633804
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12441372
eigenvalues EBANDS = -2607.71133923
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.56351096 eV
energy without entropy = -663.43909724 energy(sigma->0) = -663.52203972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 13.0019: real time 33.3844
DOS: cpu time 0.0172: real time 0.0531
--------------------------------------------
LOOP: cpu time 13.0198: real time 33.4382
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8765299E+01 (-0.8696128E+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 = 25643.41482313
-Hartree energ DENC = -38214.08618949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.83633804
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12054435
eigenvalues EBANDS = -2616.48050808
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.32881043 eV
energy without entropy = -672.20826608 energy(sigma->0) = -672.28862898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 14.4789: real time 23.6230
DOS: cpu time 0.0056: real time 0.0451
CHARGE: cpu time 0.1480: real time 2.3637
MIXING: cpu time 0.1305: real time 0.2115
--------------------------------------------
LOOP: cpu time 14.7772: real time 26.2690
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2409606E+00 (-0.2402312E+00)
number of electron 519.9999916 magnetization
augmentation part -30.8403097 magnetization
Broyden mixing:
rms(total) = 0.40842E+01 rms(broyden)= 0.40839E+01
rms(prec ) = 0.42705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38214.08618949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.83633804
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12164726
eigenvalues EBANDS = -2616.72036572
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.56977099 eV
energy without entropy = -672.44812373 energy(sigma->0) = -672.52922190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.5067: real time 1.6234
SETDIJ: cpu time 0.1083: real time 0.1082
EDDAV: cpu time 8.4337: real time 14.7291
DOS: cpu time 0.0083: real time 0.0448
CHARGE: cpu time 0.2829: real time 4.3690
MIXING: cpu time 0.1358: real time 0.4851
--------------------------------------------
LOOP: cpu time 10.4767: real time 21.3608
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1299685E+02 (-0.2188072E+01)
number of electron 519.9999926 magnetization
augmentation part -30.4559940 magnetization
Broyden mixing:
rms(total) = 0.24336E+01 rms(broyden)= 0.24335E+01
rms(prec ) = 0.25286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2613
2.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38464.45880269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.58108835
PAW double counting = 25038.91466447 -22775.61536911
entropy T*S EENTRO = -0.20372193
eigenvalues EBANDS = -2361.32552598
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.57291834 eV
energy without entropy = -659.36919641 energy(sigma->0) = -659.50501103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.9849: real time 7.2135
SETDIJ: cpu time 0.1097: real time 0.5272
EDDAV: cpu time 10.5887: real time 19.4744
DOS: cpu time 0.0106: real time 0.0444
CHARGE: cpu time 0.2728: real time 1.2610
MIXING: cpu time 0.1127: real time 0.2474
--------------------------------------------
LOOP: cpu time 13.0806: real time 28.7696
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1170067E+00 (-0.2323814E+01)
number of electron 519.9999895 magnetization
augmentation part -30.1302258 magnetization
Broyden mixing:
rms(total) = 0.90007E+00 rms(broyden)= 0.89999E+00
rms(prec ) = 0.14559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.4448 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38634.41065262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1181.50835866
PAW double counting = 49696.40273904 -47439.45074491
entropy T*S EENTRO = 0.05788659
eigenvalues EBANDS = -2204.24370636
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.45591167 eV
energy without entropy = -659.51379826 energy(sigma->0) = -659.47520720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.5878: real time 2.1157
SETDIJ: cpu time 0.0926: real time 0.1475
EDDAV: cpu time 14.1316: real time 22.3320
DOS: cpu time 0.0194: real time 0.0497
CHARGE: cpu time 0.1705: real time 3.1927
MIXING: cpu time 0.0252: real time 0.1186
--------------------------------------------
LOOP: cpu time 16.0390: real time 27.9800
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3446504E+01 (-0.1136425E+01)
number of electron 519.9999919 magnetization
augmentation part -30.0827098 magnetization
Broyden mixing:
rms(total) = 0.39392E+00 rms(broyden)= 0.39380E+00
rms(prec ) = 0.56186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.4876 0.5911 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38658.68867437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1177.39960507
PAW double counting = 55852.93231974 -53596.87548421
entropy T*S EENTRO = -0.07344354
eigenvalues EBANDS = -2179.60144539
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.00940759 eV
energy without entropy = -655.93596404 energy(sigma->0) = -655.98492640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.1587: real time 1.8560
SETDIJ: cpu time 0.0685: real time 0.1173
EDDAV: cpu time 11.3506: real time 24.9009
DOS: cpu time 0.0139: real time 0.0502
CHARGE: cpu time 0.5638: real time 2.1635
MIXING: cpu time 0.0536: real time 0.2904
--------------------------------------------
LOOP: cpu time 13.2101: real time 29.3832
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3403732E+00 (-0.3077821E+00)
number of electron 519.9999911 magnetization
augmentation part -30.0449471 magnetization
Broyden mixing:
rms(total) = 0.25021E+00 rms(broyden)= 0.25017E+00
rms(prec ) = 0.30073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.4689 0.7608 0.7608 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38677.33065602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.19654036
PAW double counting = 57928.42911536 -55672.31570317
entropy T*S EENTRO = -0.00952559
eigenvalues EBANDS = -2161.94264983
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.66903437 eV
energy without entropy = -655.65950877 energy(sigma->0) = -655.66585917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.1544: real time 4.0453
SETDIJ: cpu time 0.1094: real time 0.2309
EDDAV: cpu time 15.5596: real time 21.1409
DOS: cpu time 0.0046: real time 0.0065
CHARGE: cpu time 0.2066: real time 3.6722
MIXING: cpu time 0.0526: real time 0.0532
--------------------------------------------
LOOP: cpu time 17.0913: real time 29.1823
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3083926E-02 (-0.1073831E+00)
number of electron 519.9999911 magnetization
augmentation part -30.0615024 magnetization
Broyden mixing:
rms(total) = 0.17911E+00 rms(broyden)= 0.17909E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.3974 0.9499 0.9499 0.4659 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38681.99524957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.13350556
PAW double counting = 58146.71151728 -55890.25203156
entropy T*S EENTRO = -0.01312817
eigenvalues EBANDS = -2157.68664597
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.67211830 eV
energy without entropy = -655.65899013 energy(sigma->0) = -655.66774224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1796: real time 1.1806
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 8.9284: real time 14.9385
DOS: cpu time 0.0050: real time 0.0187
CHARGE: cpu time 0.7701: real time 2.5879
MIXING: cpu time 0.1288: real time 0.3403
--------------------------------------------
LOOP: cpu time 11.0895: real time 19.1435
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2117305E-01 (-0.3927798E-01)
number of electron 519.9999912 magnetization
augmentation part -30.0720643 magnetization
Broyden mixing:
rms(total) = 0.13493E+00 rms(broyden)= 0.13491E+00
rms(prec ) = 0.18056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
2.3223 1.1630 1.1630 0.5405 0.5405 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38685.01579507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.24889317
PAW double counting = 57889.20965511 -55632.47098349
entropy T*S EENTRO = -0.01678194
eigenvalues EBANDS = -2154.80507194
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.65094525 eV
energy without entropy = -655.63416331 energy(sigma->0) = -655.64535127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 4.9338: real time 10.2982
SETDIJ: cpu time 0.3560: real time 1.0316
EDDAV: cpu time 20.6077: real time 28.2260
DOS: cpu time 0.0238: real time 0.0556
CHARGE: cpu time 0.1816: real time 0.7599
MIXING: cpu time 0.2904: real time 0.4130
--------------------------------------------
LOOP: cpu time 26.4181: real time 40.8442
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1028681E-01 (-0.2081969E-01)
number of electron 519.9999911 magnetization
augmentation part -30.0812646 magnetization
Broyden mixing:
rms(total) = 0.94863E-01 rms(broyden)= 0.94849E-01
rms(prec ) = 0.12701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
2.2351 1.4518 1.4518 0.6628 0.6628 0.4272 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38689.78676075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.29544761
PAW double counting = 57605.87837093 -55348.92115059
entropy T*S EENTRO = -0.01833205
eigenvalues EBANDS = -2150.19426360
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.64065843 eV
energy without entropy = -655.62232638 energy(sigma->0) = -655.63454775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 2.3855: real time 2.4406
SETDIJ: cpu time 0.3361: real time 0.3361
EDDAV: cpu time 16.0523: real time 24.0531
DOS: cpu time 0.0073: real time 0.0185
CHARGE: cpu time 0.1441: real time 1.3635
MIXING: cpu time 0.0393: real time 0.1603
--------------------------------------------
LOOP: cpu time 18.9658: real time 28.3731
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5431943E-02 (-0.9133980E-02)
number of electron 519.9999912 magnetization
augmentation part -30.0881908 magnetization
Broyden mixing:
rms(total) = 0.54965E-01 rms(broyden)= 0.54955E-01
rms(prec ) = 0.75603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
2.0300 2.0300 1.5556 0.7793 0.7793 0.4990 0.4013 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38696.83745498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.21720688
PAW double counting = 57388.95644809 -55131.82214210
entropy T*S EENTRO = -0.02148096
eigenvalues EBANDS = -2143.39031490
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63522649 eV
energy without entropy = -655.61374553 energy(sigma->0) = -655.62806617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.6490: real time 5.3938
SETDIJ: cpu time 0.1302: real time 0.5119
EDDAV: cpu time 14.7377: real time 26.5909
DOS: cpu time 0.0332: real time 0.0822
CHARGE: cpu time 0.4150: real time 1.4562
MIXING: cpu time 0.3327: real time 1.1623
--------------------------------------------
LOOP: cpu time 17.2992: real time 35.2053
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5555188E-03 (-0.4208504E-02)
number of electron 519.9999912 magnetization
augmentation part -30.0917377 magnetization
Broyden mixing:
rms(total) = 0.38296E-01 rms(broyden)= 0.38287E-01
rms(prec ) = 0.56653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.1373 2.1373 1.5663 0.8640 0.6800 0.6800 0.4275 0.3721 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38703.36022544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.04838895
PAW double counting = 57280.44371817 -55023.21406738
entropy T*S EENTRO = -0.02853048
eigenvalues EBANDS = -2137.12410215
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63467097 eV
energy without entropy = -655.60614049 energy(sigma->0) = -655.62516081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 4.4508: real time 11.9562
SETDIJ: cpu time 0.3455: real time 0.3930
EDDAV: cpu time 7.6794: real time 15.3205
DOS: cpu time 0.0028: real time 0.0052
CHARGE: cpu time 0.2986: real time 4.4874
MIXING: cpu time 0.2079: real time 0.3121
--------------------------------------------
LOOP: cpu time 12.9906: real time 32.4908
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2454836E-02 (-0.1568657E-02)
number of electron 519.9999912 magnetization
augmentation part -30.0922010 magnetization
Broyden mixing:
rms(total) = 0.25184E-01 rms(broyden)= 0.25179E-01
rms(prec ) = 0.36344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
2.2176 2.2176 1.8426 1.0414 0.7587 0.7587 0.5283 0.3954 0.3533 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.41482313
-Hartree energ DENC = -38707.14336947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.91670639
PAW double counting = 57244.22018218 -54986.97472026
entropy T*S EENTRO = -0.02798384
eigenvalues EBANDS = -2133.48654361
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.63221614 eV
energy without entropy = -655.60423230 energy(sigma->0) = -655.62288819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.8393: real time 2.5399
SETDIJ: cpu time 0.0659: real time 0.1479