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 20:37:42
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 0.063 0.131 0.602- 13 2.35 100 2.38 4 2.40 5 2.41
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 0.134 0.669- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.062 1.000 0.539- 102 2.40 6 2.41 25 2.41 1 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.41
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.133 0.004 0.709- 104 2.28 28 2.32 4 2.33
9 0.063 0.375 0.606- 13 2.38 21 2.38 108 2.39 12 2.40
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 0.193 0.367 0.669- 24 2.32 16 2.37 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.230 0.250 0.738- 48 2.35 12 2.37 4 2.38
17 0.059 0.626 0.607- 29 2.37 20 2.38 21 2.38 116 2.41
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 0.191 0.623 0.665- 32 2.32 24 2.32 17 2.38 49 2.41
21 0.062 0.500 0.539- 9 2.38 17 2.38 118 2.40 22 2.42
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.42
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33
25 0.060 0.868 0.601- 29 2.34 28 2.36 124 2.39 5 2.41
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 0.874 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.062 0.745 0.535- 25 2.34 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.470- 18 2.35 26 2.35 61 2.35 29 2.36
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.749 0.703- 20 2.32 64 2.32 28 2.34
33 0.312 0.119 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 2.40
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.996 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.374 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 0.433 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 41 2.35 14 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 0.626 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 0.669- 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 2.40
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.37 52 2.39
57 0.313 0.881 0.600- 37 2.33 60 2.36 61 2.38 28 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 2.36 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 2.37
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.32 60 2.36 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.40
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 0.685 0.118 0.668- 80 2.34 65 2.36 72 2.36 97 2.40
69 0.563 0.999 0.538- 70 2.39 65 2.40 38 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.645 0.999 0.734- 40 2.32 68 2.36 92 2.37
73 0.563 0.378 0.605- 85 2.37 77 2.37 76 2.38 44 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 0.693 0.383 0.667- 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- 77 2.35 74 2.35 66 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.747 0.249 0.701- 112 2.32 76 2.33 68 2.34
81 0.564 0.626 0.609- 52 2.39 93 2.39 85 2.39 84 2.40
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 0.692 0.628 0.675- 113 2.37 88 2.37 81 2.40 96 2.42
85 0.563 0.503 0.539- 73 2.37 81 2.39 86 2.40 54 2.40
86 0.688 0.500 0.470- 117 2.35 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.727 0.501 0.735- 120 2.32 76 2.37 84 2.37
89 0.564 0.869 0.603- 93 2.35 92 2.38 60 2.40 69 2.41
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 0.874 0.674- 72 2.37 89 2.38 121 2.39 96 2.41
93 0.563 0.746 0.536- 89 2.35 94 2.37 62 2.37 81 2.39
94 0.688 0.750 0.470- 82 2.35 90 2.35 93 2.37 125 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.727 0.753 0.740- 128 2.38 92 2.41 84 2.42 129 2.57
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.40 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 2.34 112 2.37 97 2.37 1 2.38
101 0.812 0.997 0.534- 121 2.34 97 2.34 70 2.34 102 2.35
102 0.938 0.000 0.470- 101 2.35 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.986 0.001 0.719- 8 2.28 124 2.34 100 2.34
105 0.812 0.375 0.594- 109 2.35 117 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 0.931 0.371 0.667- 120 2.33 112 2.36 105 2.38 9 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.40
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.892 0.250 0.731- 80 2.32 108 2.36 100 2.37
113 0.810 0.631 0.602- 125 2.35 84 2.37 117 2.38 116 2.41
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 0.635 0.675- 120 2.32 128 2.39 113 2.41 17 2.41
117 0.812 0.505 0.535- 86 2.35 105 2.35 118 2.36 113 2.38
118 0.938 0.500 0.470- 106 2.35 114 2.35 117 2.36 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.871 0.502 0.702- 88 2.32 116 2.32 108 2.33
121 0.810 0.880 0.605- 101 2.34 124 2.37 92 2.39 125 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 0.936 0.873 0.671- 104 2.34 128 2.37 121 2.37 25 2.39
125 0.813 0.756 0.536- 113 2.35 94 2.37 126 2.37 121 2.39
126 0.938 0.750 0.470- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.882 0.757 0.735- 132 1.54 124 2.37 96 2.38 116 2.39
129 0.728 0.746 0.863- 131 1.48 130 1.52 133 1.54 96 2.57
130 0.769 0.661 0.885- 129 1.52
131 0.634 0.743 0.877- 129 1.48
132 0.877 0.766 0.808- 128 1.54
133 0.763 0.813 0.912- 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)
0.062985190 0.130672460 0.602243050
0.187617380 0.125280850 0.404634650
0.062617380 0.125280850 0.338840600
0.189902710 0.133587710 0.668891230
0.062219260 0.999648850 0.538775160
0.187617380 0.000280850 0.469667260
0.062617380 0.000280850 0.272997790
0.133354380 0.003597130 0.708590000
0.062970880 0.374905410 0.606093780
0.187617380 0.375280850 0.404634650
0.062617380 0.375280850 0.338840600
0.193236990 0.366584130 0.668963830
0.062653200 0.253924250 0.535133710
0.187617380 0.250280850 0.469667260
0.062617380 0.250280850 0.272997790
0.229508450 0.249635750 0.738429830
0.058516070 0.625646180 0.606624760
0.187617380 0.625280850 0.404634650
0.062617380 0.625280850 0.338840600
0.190968310 0.623460140 0.665363790
0.061936070 0.500259290 0.539334270
0.187617380 0.500280850 0.469667260
0.062617380 0.500280850 0.272997790
0.256974070 0.496305810 0.701276050
0.059881930 0.868000430 0.601432620
0.187617380 0.875280850 0.404634650
0.062617380 0.875280850 0.338840600
0.186468460 0.874412440 0.665680060
0.062232750 0.745460770 0.535189810
0.187617380 0.750280850 0.469667260
0.062617380 0.750280850 0.272997790
0.257450580 0.749281000 0.702542170
0.311614370 0.119491890 0.600357400
0.437617380 0.125280850 0.404634650
0.312617380 0.125280850 0.338840600
0.439045690 0.125016280 0.664351660
0.312381610 0.000740460 0.531538590
0.437617380 0.000280850 0.469667260
0.312617380 0.000280850 0.272997790
0.499880380 0.996452250 0.704614200
0.312810290 0.374421200 0.595797570
0.437617380 0.375280850 0.404634650
0.312617380 0.375280850 0.338840600
0.433370860 0.383786820 0.667617380
0.312194660 0.246175910 0.534715200
0.437617380 0.250280850 0.469667260
0.312617380 0.250280850 0.272997790
0.374635420 0.253089420 0.702904460
0.315720460 0.626345930 0.594974630
0.437617380 0.625280850 0.404634650
0.312617380 0.625280850 0.338840600
0.431117060 0.624495620 0.669218580
0.312882270 0.500163600 0.532028010
0.437617380 0.500280850 0.469667260
0.312617380 0.500280850 0.272997790
0.401064760 0.502250410 0.736392020
0.313367670 0.881454060 0.600222900
0.437617380 0.875280850 0.404634650
0.312617380 0.875280850 0.338840600
0.435964390 0.867664520 0.667855990
0.312876190 0.754652830 0.534509090
0.437617380 0.750280850 0.469667260
0.312617380 0.750280850 0.272997790
0.402294070 0.748084610 0.734729990
0.564034920 0.131647110 0.598731860
0.687617380 0.125280850 0.404634650
0.562617380 0.125280850 0.338840600
0.684574830 0.117959390 0.667826790
0.563013890 0.999331830 0.537977680
0.687617380 0.000280850 0.469667260
0.562617380 0.000280850 0.272997790
0.645262220 0.999156990 0.733788610
0.562631560 0.377513540 0.604976620
0.687617380 0.375280850 0.404634650
0.562617380 0.375280850 0.338840600
0.692813530 0.383075650 0.666572890
0.562865170 0.255925190 0.534776450
0.687617380 0.250280850 0.469667260
0.562617380 0.250280850 0.272997790
0.746956540 0.249223310 0.701109260
0.563610310 0.625758570 0.609260830
0.687617380 0.625280850 0.404634650
0.562617380 0.625280850 0.338840600
0.691969500 0.627869900 0.674769620
0.562844390 0.502865600 0.538776410
0.687617380 0.500280850 0.469667260
0.562617380 0.500280850 0.272997790
0.727317450 0.501392620 0.734760570
0.564331250 0.869324720 0.602652200
0.687617380 0.875280850 0.404634650
0.562617380 0.875280850 0.338840600
0.685521120 0.874310490 0.673531020
0.562641080 0.745839660 0.536197780
0.687617380 0.750280850 0.469667260
0.562617380 0.750280850 0.272997790
0.727086770 0.753067810 0.740017270
0.812694820 0.118591860 0.602078260
0.937617380 0.125280850 0.404634650
0.812617380 0.125280850 0.338840600
0.937266510 0.128869950 0.668830310
0.812375060 0.997442700 0.534086670
0.937617380 0.000280850 0.469667260
0.812617380 0.000280850 0.272997790
0.985641600 0.001216070 0.719083410
0.812034170 0.375126470 0.594351830
0.937617380 0.375280850 0.404634650
0.812617380 0.375280850 0.338840600
0.931315450 0.370587620 0.666732580
0.812678630 0.245292230 0.535156940
0.937617380 0.250280850 0.469667260
0.812617380 0.250280850 0.272997790
0.892297440 0.249890360 0.730614180
0.810225730 0.630632860 0.601769040
0.937617380 0.625280850 0.404634650
0.812617380 0.625280850 0.338840600
0.931878130 0.634558800 0.674702970
0.812275870 0.504934990 0.534691440
0.937617380 0.500280850 0.469667260
0.812617380 0.500280850 0.272997790
0.871423390 0.501509150 0.702131470
0.810290550 0.879769370 0.605252240
0.937617380 0.875280850 0.404634650
0.812617380 0.875280850 0.338840600
0.936282630 0.872987110 0.671035690
0.812591650 0.755513690 0.536312480
0.937617380 0.750280850 0.469667260
0.812617380 0.750280850 0.272997790
0.881969720 0.757213610 0.734671090
0.728452700 0.745977500 0.863138100
0.769369430 0.661346370 0.885185580
0.634020950 0.743440060 0.876803540
0.877249470 0.766047210 0.807919260
0.763193800 0.813197550 0.911516650
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
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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
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72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
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81 81
82 82
83 83
84 84
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86 86
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88 88
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90 90
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96 96
97 97
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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)
0.06298519 0.13067246 0.60224305
0.18761738 0.12528085 0.40463465
0.06261738 0.12528085 0.33884060
0.18990271 0.13358771 0.66889123
0.06221926 0.99964885 0.53877516
0.18761738 0.00028085 0.46966726
0.06261738 0.00028085 0.27299779
0.13335438 0.00359713 0.70859000
0.06297088 0.37490541 0.60609378
0.18761738 0.37528085 0.40463465
0.06261738 0.37528085 0.33884060
0.19323699 0.36658413 0.66896383
0.06265320 0.25392425 0.53513371
0.18761738 0.25028085 0.46966726
0.06261738 0.25028085 0.27299779
0.22950845 0.24963575 0.73842983
0.05851607 0.62564618 0.60662476
0.18761738 0.62528085 0.40463465
0.06261738 0.62528085 0.33884060
0.19096831 0.62346014 0.66536379
0.06193607 0.50025929 0.53933427
0.18761738 0.50028085 0.46966726
0.06261738 0.50028085 0.27299779
0.25697407 0.49630581 0.70127605
0.05988193 0.86800043 0.60143262
0.18761738 0.87528085 0.40463465
0.06261738 0.87528085 0.33884060
0.18646846 0.87441244 0.66568006
0.06223275 0.74546077 0.53518981
0.18761738 0.75028085 0.46966726
0.06261738 0.75028085 0.27299779
0.25745058 0.74928100 0.70254217
0.31161437 0.11949189 0.60035740
0.43761738 0.12528085 0.40463465
0.31261738 0.12528085 0.33884060
0.43904569 0.12501628 0.66435166
0.31238161 0.00074046 0.53153859
0.43761738 0.00028085 0.46966726
0.31261738 0.00028085 0.27299779
0.49988038 0.99645225 0.70461420
0.31281029 0.37442120 0.59579757
0.43761738 0.37528085 0.40463465
0.31261738 0.37528085 0.33884060
0.43337086 0.38378682 0.66761738
0.31219466 0.24617591 0.53471520
0.43761738 0.25028085 0.46966726
0.31261738 0.25028085 0.27299779
0.37463542 0.25308942 0.70290446
0.31572046 0.62634593 0.59497463
0.43761738 0.62528085 0.40463465
0.31261738 0.62528085 0.33884060
0.43111706 0.62449562 0.66921858
0.31288227 0.50016360 0.53202801
0.43761738 0.50028085 0.46966726
0.31261738 0.50028085 0.27299779
0.40106476 0.50225041 0.73639202
0.31336767 0.88145406 0.60022290
0.43761738 0.87528085 0.40463465
0.31261738 0.87528085 0.33884060
0.43596439 0.86766452 0.66785599
0.31287619 0.75465283 0.53450909
0.43761738 0.75028085 0.46966726
0.31261738 0.75028085 0.27299779
0.40229407 0.74808461 0.73472999
0.56403492 0.13164711 0.59873186
0.68761738 0.12528085 0.40463465
0.56261738 0.12528085 0.33884060
0.68457483 0.11795939 0.66782679
0.56301389 0.99933183 0.53797768
0.68761738 0.00028085 0.46966726
0.56261738 0.00028085 0.27299779
0.64526222 0.99915699 0.73378861
0.56263156 0.37751354 0.60497662
0.68761738 0.37528085 0.40463465
0.56261738 0.37528085 0.33884060
0.69281353 0.38307565 0.66657289
0.56286517 0.25592519 0.53477645
0.68761738 0.25028085 0.46966726
0.56261738 0.25028085 0.27299779
0.74695654 0.24922331 0.70110926
0.56361031 0.62575857 0.60926083
0.68761738 0.62528085 0.40463465
0.56261738 0.62528085 0.33884060
0.69196950 0.62786990 0.67476962
0.56284439 0.50286560 0.53877641
0.68761738 0.50028085 0.46966726
0.56261738 0.50028085 0.27299779
0.72731745 0.50139262 0.73476057
0.56433125 0.86932472 0.60265220
0.68761738 0.87528085 0.40463465
0.56261738 0.87528085 0.33884060
0.68552112 0.87431049 0.67353102
0.56264108 0.74583966 0.53619778
0.68761738 0.75028085 0.46966726
0.56261738 0.75028085 0.27299779
0.72708677 0.75306781 0.74001727
0.81269482 0.11859186 0.60207826
0.93761738 0.12528085 0.40463465
0.81261738 0.12528085 0.33884060
0.93726651 0.12886995 0.66883031
0.81237506 0.99744270 0.53408667
0.93761738 0.00028085 0.46966726
0.81261738 0.00028085 0.27299779
0.98564160 0.00121607 0.71908341
0.81203417 0.37512647 0.59435183
0.93761738 0.37528085 0.40463465
0.81261738 0.37528085 0.33884060
0.93131545 0.37058762 0.66673258
0.81267863 0.24529223 0.53515694
0.93761738 0.25028085 0.46966726
0.81261738 0.25028085 0.27299779
0.89229744 0.24989036 0.73061418
0.81022573 0.63063286 0.60176904
0.93761738 0.62528085 0.40463465
0.81261738 0.62528085 0.33884060
0.93187813 0.63455880 0.67470297
0.81227587 0.50493499 0.53469144
0.93761738 0.50028085 0.46966726
0.81261738 0.50028085 0.27299779
0.87142339 0.50150915 0.70213147
0.81029055 0.87976937 0.60525224
0.93761738 0.87528085 0.40463465
0.81261738 0.87528085 0.33884060
0.93628263 0.87298711 0.67103569
0.81259165 0.75551369 0.53631248
0.93761738 0.75028085 0.46966726
0.81261738 0.75028085 0.27299779
0.88196972 0.75721361 0.73467109
0.72845270 0.74597750 0.86313810
0.76936943 0.66134637 0.88518558
0.63402095 0.74344006 0.87680354
0.87724947 0.76604721 0.80791926
0.76319380 0.81319755 0.91151665
position of ions in cartesian coordinates (Angst):
0.96752054 2.00727011 12.56394633
2.88200558 1.92444916 8.44145570
0.96187058 1.92444916 7.06886549
2.91711072 2.05205150 13.95435533
0.95575503 15.35568596 11.23988429
2.88200558 0.00431416 9.79816080
0.96187058 0.00431416 5.69525806
2.04846730 0.05525580 14.78254789
0.96730073 5.75895200 12.64427995
2.88200558 5.76471916 8.44145570
0.96187058 5.76471916 7.06886549
2.96832886 5.63112815 13.95586990
0.96242082 3.90055072 11.16391665
2.88200558 3.84458416 9.79816080
0.96187058 3.84458416 5.69525806
3.52549766 3.83467473 15.40506404
0.89887003 9.61060102 12.65535721
2.88200558 9.60498916 8.44145570
0.96187058 9.60498916 7.06886549
2.93347949 9.57702109 13.88076616
0.95140493 7.68452297 11.25154839
2.88200558 7.68485416 9.79816080
0.96187058 7.68485416 5.69525806
3.94739925 7.62379325 14.62996485
0.91985112 13.33342405 12.54703920
2.88200558 13.44525916 8.44145570
0.96187058 13.44525916 7.06886549
2.86435693 13.43191944 13.88736416
0.95596225 11.45108252 11.16508700
2.88200558 11.52512416 9.79816080
0.96187058 11.52512416 5.69525806
3.95471896 11.50976538 14.65637855
4.78673327 1.83552448 12.52460805
6.72227558 1.92444916 8.44145570
4.80214058 1.92444916 7.06886549
6.74421597 1.92038508 13.85965118
4.79851890 0.01137427 11.08891554
6.72227558 0.00431416 9.79816080
4.80214058 0.00431416 5.69525806
7.67870251 15.30658273 14.69960507
4.80510389 5.75151401 12.42948124
6.72227558 5.76471916 8.44145570
4.80214058 5.76471916 7.06886549
6.65704445 5.89538004 13.92778037
4.79564715 3.78152785 11.15518573
6.72227558 3.84458416 9.79816080
4.80214058 3.84458416 5.69525806
5.75480466 3.88772683 14.66393661
4.84980724 9.62134994 12.41231313
6.72227558 9.60498916 8.44145570
4.80214058 9.60498916 7.06886549
6.62242365 9.59292718 13.96118448
4.80620958 7.68305307 11.09912578
6.72227558 7.68485416 9.79816080
4.80214058 7.68485416 5.69525806
6.16078786 7.71510873 15.36255141
4.81366585 13.54008633 12.52180212
6.72227558 13.44525916 8.44145570
4.80214058 13.44525916 7.06886549
6.69688387 13.32826410 13.93275823
4.80611618 11.59228249 11.15088587
6.72227558 11.52512416 9.79816080
4.80214058 11.52512416 5.69525806
6.17967139 11.49138754 15.32787827
8.66418553 2.02224179 12.49069616
10.56254558 1.92444916 8.44145570
8.64241058 1.92444916 7.06886549
10.51580873 1.81198363 13.93214907
8.64850141 15.35081619 11.22324732
10.56254558 0.00431416 9.79816080
8.64241058 0.00431416 5.69525806
9.91192458 15.34813046 15.30823928
8.64262840 5.79901569 12.62097385
10.56254558 5.76471916 8.44145570
8.64241058 5.76471916 7.06886549
10.64236406 5.88445571 13.90599031
8.64621691 3.93128732 11.15646352
10.56254558 3.84458416 9.79816080
8.64241058 3.84458416 5.69525806
11.47405917 3.82833920 14.62648529
8.65766306 9.61232745 12.71035069
10.56254558 9.60498916 8.44145570
8.64241058 9.60498916 7.06886549
10.62939885 9.64475976 14.07698983
8.64589770 7.72455871 11.23991036
10.56254558 7.68485416 9.79816080
8.64241058 7.68485416 5.69525806
11.17238153 7.70193215 15.32851623
8.66873748 13.35376657 12.57248198
10.56254558 13.44525916 8.44145570
8.64241058 13.44525916 7.06886549
10.53034477 13.43035338 14.05115026
8.64277464 11.45690268 11.18611519
10.56254558 11.52512416 9.79816080
8.64241058 11.52512416 5.69525806
11.16883804 11.56793487 15.43818109
12.48387015 1.82169905 12.56050849
14.40281558 1.92444916 8.44145570
12.48268058 1.92444916 7.06886549
14.39742584 1.97958161 13.95308442
12.47895829 15.32179711 11.14207338
14.40281558 0.00431416 9.79816080
12.48268058 0.00431416 5.69525806
15.14051947 0.01868015 15.00146057
12.47372185 5.76234772 12.39932033
14.40281558 5.76471916 8.44145570
12.48268058 5.76471916 7.06886549
14.30601113 5.69262608 13.90932175
12.48362145 3.76795357 11.16440127
14.40281558 3.84458416 9.79816080
12.48268058 3.84458416 5.69525806
13.70665236 3.83858581 15.24201457
12.44594226 9.68720181 12.55405757
14.40281558 9.60498916 8.44145570
12.48268058 9.60498916 7.06886549
14.31465451 9.74750849 14.07559938
12.47743462 7.75634678 11.15469005
14.40281558 7.68485416 9.79816080
12.48268058 7.68485416 5.69525806
13.38600441 7.70372217 14.64781056
12.44693796 13.51420767 12.62672381
14.40281558 13.44525916 8.44145570
12.48268058 13.44525916 7.06886549
14.38231238 13.41002484 13.99909288
12.48228534 11.60550623 11.18850805
14.40281558 11.52512416 9.79816080
12.48268058 11.52512416 5.69525806
13.54800743 11.63161884 15.32664951
11.18982020 11.45902006 18.00671799
11.81834536 10.15899450 18.46667076
9.73924653 11.42004224 18.29180531
13.47549929 11.76731248 16.85474697
11.72348102 12.49159262 19.01598743
--------------------------------------------------------------------------------------------------------
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 0.0004: 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 1590
Maximum index for augmentation-charges 519 (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 0.0889: real time 0.0898
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.3544: real time 2.3881
SETDIJ: cpu time 0.0712: real time 0.0719
EDDAV: cpu time 6.8166: real time 8.5316
DOS: cpu time 0.0021: real time 0.0114
--------------------------------------------
LOOP: cpu time 9.2491: real time 11.0078
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529137E+04 (-0.1224742E+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 = 25640.83619681
-Hartree energ DENC = -38208.23119553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47108101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01189746
eigenvalues EBANDS = -418.76486524
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.13710397 eV
energy without entropy = 1529.14900143 energy(sigma->0) = 1529.14106979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 8.6778: real time 10.1609
DOS: cpu time 0.0021: real time 0.0103
--------------------------------------------
LOOP: cpu time 8.6832: real time 10.1799
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2026745E+04 (-0.1941183E+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 = 25640.83619681
-Hartree energ DENC = -38208.23119553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47108101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03093632
eigenvalues EBANDS = -2445.55262341
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.60782041 eV
energy without entropy = -497.63875673 energy(sigma->0) = -497.61813252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 7.0993: real time 9.6162
DOS: cpu time 0.0886: real time 0.0891
--------------------------------------------
LOOP: cpu time 7.1910: real time 9.7083
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1687635E+03 (-0.1644641E+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 = 25640.83619681
-Hartree energ DENC = -38208.23119553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47108101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25105197
eigenvalues EBANDS = -2614.03412691
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.37131220 eV
energy without entropy = -666.12026023 energy(sigma->0) = -666.28762821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 11.2392: real time 12.2794
DOS: cpu time 0.0088: real time 0.0109
--------------------------------------------
LOOP: cpu time 11.2498: real time 12.2920
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8187366E+01 (-0.8128798E+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 = 25640.83619681
-Hartree energ DENC = -38208.23119553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47108101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26336299
eigenvalues EBANDS = -2622.20918151
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.55867782 eV
energy without entropy = -674.29531483 energy(sigma->0) = -674.47089016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 6.9114: real time 7.5551
DOS: cpu time 0.0147: real time 0.0147
CHARGE: cpu time 0.2218: real time 0.3086
MIXING: cpu time 0.1411: real time 0.1413
--------------------------------------------
LOOP: cpu time 7.2904: real time 8.0212
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2254170E+00 (-0.2249378E+00)
number of electron 519.9999967 magnetization
augmentation part -30.7930316 magnetization
Broyden mixing:
rms(total) = 0.40915E+01 rms(broyden)= 0.40912E+01
rms(prec ) = 0.42714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38208.23119553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47108101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26443735
eigenvalues EBANDS = -2622.43352418
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.78409485 eV
energy without entropy = -674.51965750 energy(sigma->0) = -674.69594907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.5535: real time 1.5550
SETDIJ: cpu time 0.1061: real time 0.1065
EDDAV: cpu time 3.9348: real time 3.9821
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1318: real time 0.1546
MIXING: cpu time 0.0375: real time 0.0374
--------------------------------------------
LOOP: cpu time 5.7651: real time 5.8371
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1308217E+02 (-0.2004748E+01)
number of electron 519.9999961 magnetization
augmentation part -30.4024641 magnetization
Broyden mixing:
rms(total) = 0.24296E+01 rms(broyden)= 0.24296E+01
rms(prec ) = 0.25093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3354
2.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38457.13129224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.09771815
PAW double counting = 25061.18721657 -22797.91001370
entropy T*S EENTRO = -0.06470931
eigenvalues EBANDS = -2368.80370591
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.70192382 eV
energy without entropy = -661.63721450 energy(sigma->0) = -661.68035404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6584: real time 0.6585
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 3.3805: real time 3.5821
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.0956: real time 0.3877
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 4.2006: real time 4.6943
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3046483E+01 (-0.1652011E+01)
number of electron 519.9999969 magnetization
augmentation part -30.0894358 magnetization
Broyden mixing:
rms(total) = 0.64120E+00 rms(broyden)= 0.64112E+00
rms(prec ) = 0.99851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
0.6686 2.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38642.91049028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.04667537
PAW double counting = 52517.57227545 -50261.22638927
entropy T*S EENTRO = -0.18032067
eigenvalues EBANDS = -2193.98213965
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.65544085 eV
energy without entropy = -658.47512018 energy(sigma->0) = -658.59533396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.5949: real time 0.5945
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 6.3150: real time 6.4885
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.2159: real time 0.2434
MIXING: cpu time 0.0731: real time 0.0731
--------------------------------------------
LOOP: cpu time 7.2499: real time 7.4503
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5400765E+00 (-0.9107852E+00)
number of electron 519.9999952 magnetization
augmentation part -30.0153356 magnetization
Broyden mixing:
rms(total) = 0.35655E+00 rms(broyden)= 0.35644E+00
rms(prec ) = 0.50547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.4741 0.8203 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38675.19056179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.63739694
PAW double counting = 56325.87716697 -54069.82878828
entropy T*S EENTRO = -0.01107730
eigenvalues EBANDS = -2163.44300597
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.11536439 eV
energy without entropy = -658.10428709 energy(sigma->0) = -658.11167195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 2.1418: real time 2.1428
SETDIJ: cpu time 0.0624: real time 0.0621
EDDAV: cpu time 12.9689: real time 13.0059
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.1507: real time 0.1649
MIXING: cpu time 0.0239: real time 0.0239
--------------------------------------------
LOOP: cpu time 15.3506: real time 15.4025
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2548085E+00 (-0.1719591E+00)
number of electron 519.9999956 magnetization
augmentation part -30.0127207 magnetization
Broyden mixing:
rms(total) = 0.20307E+00 rms(broyden)= 0.20304E+00
rms(prec ) = 0.25168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.4579 0.9492 0.9492 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38676.40906228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.57794089
PAW double counting = 58058.67336240 -55802.38914646
entropy T*S EENTRO = -0.07549437
eigenvalues EBANDS = -2163.20057320
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.86055589 eV
energy without entropy = -657.78506151 energy(sigma->0) = -657.83539109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6921: real time 0.6925
SETDIJ: cpu time 0.0453: real time 0.0453
EDDAV: cpu time 13.4387: real time 13.4643
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1486: real time 0.1607
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 14.3559: real time 14.3941
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6298378E-02 (-0.6657519E-01)
number of electron 519.9999957 magnetization
augmentation part -30.0229939 magnetization
Broyden mixing:
rms(total) = 0.17097E+00 rms(broyden)= 0.17095E+00
rms(prec ) = 0.23959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.3867 1.2232 1.2232 0.4375 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38681.53680166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.50042411
PAW double counting = 58145.74750532 -55889.22007258
entropy T*S EENTRO = -0.07032249
eigenvalues EBANDS = -2158.40503767
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.86685426 eV
energy without entropy = -657.79653177 energy(sigma->0) = -657.84341343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.5964: real time 0.5962
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 13.1097: real time 13.1370
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1617: real time 0.1733
MIXING: cpu time 0.0251: real time 0.0251
--------------------------------------------
LOOP: cpu time 13.9416: real time 13.9802
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3503644E-01 (-0.3722613E-01)
number of electron 519.9999957 magnetization
augmentation part -30.0328891 magnetization
Broyden mixing:
rms(total) = 0.10481E+00 rms(broyden)= 0.10479E+00
rms(prec ) = 0.14014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
2.2780 1.4203 1.4203 0.7127 0.4286 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25640.83619681
-Hartree energ DENC = -38690.10327534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.55014037
PAW double counting = 57886.22175272 -55629.37693495
entropy T*S EENTRO = -0.07740060
eigenvalues EBANDS = -2150.06411821
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.83181782 eV
energy without entropy = -657.75441722 energy(sigma->0) = -657.80601762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.5962: real time 0.5963
SETDIJ: cpu time 0.0449: real time 0.0449