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 0.063 0.131 0.604- 13 2.36 4 2.39 100 2.39 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 0.340- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.132 0.670- 8 2.35 33 2.37 16 2.38 1 2.39
5 0.063 0.001 0.539- 102 2.39 6 2.39 25 2.40 1 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.274- 3 2.36 27 2.36
8 0.141 0.003 0.719- 104 2.29 28 2.33 4 2.35
9 0.063 0.374 0.607- 13 2.37 21 2.38 108 2.39 12 2.39
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.340- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.670- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.536- 1 2.36 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.274- 3 2.36 11 2.36
16 0.229 0.249 0.739- 48 2.34 12 2.37 4 2.38
17 0.061 0.624 0.605- 29 2.36 21 2.37 20 2.38 116 2.40
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.340- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.624 0.666- 32 2.32 24 2.32 17 2.38 49 2.41
21 0.063 0.498 0.539- 17 2.37 9 2.38 118 2.39 22 2.40
22 0.188 0.500 0.470- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.063 0.500 0.274- 11 2.36 19 2.36
24 0.257 0.496 0.702- 12 2.32 20 2.32 56 2.33
25 0.062 0.869 0.600- 29 2.33 28 2.36 124 2.38 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.340- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.877 0.667- 8 2.33 32 2.34 25 2.36 57 2.39
29 0.063 0.745 0.535- 25 2.33 30 2.34 126 2.35 17 2.36
30 0.188 0.750 0.470- 29 2.34 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.274- 19 2.36 27 2.36
32 0.256 0.751 0.703- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.601- 37 2.32 4 2.37 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 0.340- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.126 0.665- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.533- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.274- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 36 2.34 60 2.34
41 0.313 0.375 0.597- 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 0.340- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.669- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.247 0.536- 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 0.274- 35 2.36 43 2.36
48 0.375 0.254 0.704- 44 2.32 36 2.34 16 2.34
49 0.316 0.627 0.596- 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 0.340- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.625 0.670- 49 2.35 64 2.38 56 2.39 81 2.40
53 0.313 0.501 0.533- 54 2.32 22 2.33 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 0.274- 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 0.602- 37 2.33 60 2.36 61 2.39 28 2.39
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.340- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.669- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.536- 49 2.34 62 2.35 30 2.36 57 2.39
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.274- 51 2.36 59 2.36
64 0.401 0.748 0.736- 32 2.33 60 2.37 52 2.38
65 0.565 0.133 0.600- 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 0.340- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.686 0.120 0.669- 80 2.35 65 2.36 72 2.37 97 2.40
69 0.563 0.001 0.539- 70 2.39 38 2.39 65 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.274- 67 2.36 91 2.36
72 0.646 0.999 0.733- 40 2.32 68 2.37 92 2.39
73 0.564 0.377 0.607- 77 2.37 85 2.37 44 2.38 76 2.39
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.340- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.382 0.669- 80 2.34 88 2.37 105 2.38 73 2.39
77 0.563 0.256 0.536- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.470- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.274- 67 2.36 75 2.36
80 0.751 0.249 0.705- 76 2.34 68 2.35 112 2.35
81 0.563 0.625 0.609- 85 2.38 93 2.39 52 2.40 84 2.41
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.340- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.696 0.623 0.670- 113 2.35 88 2.39 96 2.41 81 2.41
85 0.563 0.502 0.539- 73 2.37 81 2.38 86 2.40 54 2.40
86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.274- 75 2.36 83 2.36
88 0.727 0.501 0.737- 120 2.33 76 2.37 84 2.39
89 0.563 0.870 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 0.340- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.687 0.876 0.671- 89 2.38 121 2.38 72 2.39 96 2.40
93 0.563 0.746 0.537- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.470- 125 2.35 90 2.35 82 2.35 93 2.37
95 0.563 0.750 0.274- 83 2.36 91 2.36
96 0.732 0.751 0.732- 129 2.38 92 2.40 128 2.40 84 2.41
97 0.813 0.120 0.603- 101 2.33 100 2.36 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.340- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.936 0.133 0.670- 104 2.34 97 2.36 112 2.38 1 2.39
101 0.813 0.001 0.534- 121 2.33 70 2.33 102 2.33 97 2.33
102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.274- 99 2.36 123 2.36
104 0.993 0.001 0.708- 8 2.29 124 2.34 100 2.34
105 0.814 0.375 0.596- 109 2.34 117 2.35 76 2.38 108 2.39
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.340- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.367 0.670- 120 2.32 112 2.38 105 2.39 9 2.39
109 0.813 0.247 0.536- 105 2.34 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.274- 99 2.36 107 2.36
112 0.897 0.250 0.739- 80 2.35 108 2.38 100 2.38
113 0.811 0.628 0.596- 125 2.34 117 2.35 84 2.35 116 2.39
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.340- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.629 0.669- 120 2.33 128 2.37 113 2.39 17 2.40
117 0.813 0.502 0.533- 118 2.33 86 2.33 105 2.35 113 2.35
118 0.938 0.500 0.470- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.274- 107 2.36 115 2.36
120 0.872 0.498 0.703- 108 2.32 88 2.33 116 2.33
121 0.811 0.882 0.602- 101 2.33 124 2.37 92 2.38 125 2.38
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.340- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.937 0.871 0.668- 104 2.34 128 2.36 121 2.37 25 2.38
125 0.812 0.756 0.536- 113 2.34 94 2.35 126 2.36 121 2.38
126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.274- 115 2.36 123 2.36
128 0.888 0.752 0.730- 132 1.52 124 2.36 116 2.37 96 2.40
129 0.704 0.746 0.844- 131 1.49 130 1.50 133 1.51 96 2.38
130 0.747 0.668 0.872- 129 1.50
131 0.609 0.742 0.857- 129 1.49
132 0.913 0.756 0.800- 128 1.52
133 0.739 0.822 0.882- 129 1.51
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)
0.063198000 0.130981170 0.603510700
0.187658810 0.125379980 0.405453440
0.062658810 0.125379980 0.339659390
0.189525870 0.131529080 0.670136430
0.062621020 0.000981430 0.539014110
0.187658810 0.000379980 0.470486050
0.062658810 0.000379980 0.273816580
0.140738500 0.003006940 0.719143320
0.063131290 0.374273740 0.607439280
0.187658810 0.375379980 0.405453440
0.062658810 0.375379980 0.339659390
0.193618080 0.366198870 0.669836530
0.062716440 0.253910920 0.536002710
0.187658810 0.250379980 0.470486050
0.062658810 0.250379980 0.273816580
0.229359070 0.248829810 0.738722230
0.061427850 0.624073070 0.604782450
0.187658810 0.625379980 0.405453440
0.062658810 0.625379980 0.339659390
0.191509400 0.623824670 0.666445970
0.062525010 0.498276380 0.539113410
0.187658810 0.500379980 0.470486050
0.062658810 0.500379980 0.273816580
0.256891980 0.496209930 0.702115450
0.061674590 0.868747820 0.600380220
0.187658810 0.875379980 0.405453440
0.062658810 0.875379980 0.339659390
0.185836880 0.876892190 0.666773120
0.062769780 0.745390450 0.535014460
0.187658810 0.750379980 0.470486050
0.062658810 0.750379980 0.273816580
0.256208690 0.750918120 0.703332580
0.311651300 0.119904370 0.601489130
0.437658810 0.125379980 0.405453440
0.312658810 0.125379980 0.339659390
0.439261780 0.125926570 0.665371650
0.312419650 0.001017250 0.532649280
0.437658810 0.000379980 0.470486050
0.312658810 0.000379980 0.273816580
0.500239010 0.997351280 0.705402280
0.313424760 0.374869020 0.596815540
0.437658810 0.375379980 0.405453440
0.312658810 0.375379980 0.339659390
0.434070300 0.383860800 0.668634510
0.312197720 0.246566870 0.535690830
0.437658810 0.250379980 0.470486050
0.312658810 0.250379980 0.273816580
0.374585290 0.253612040 0.704266620
0.316159590 0.626814370 0.596220520
0.437658810 0.625379980 0.405453440
0.312658810 0.625379980 0.339659390
0.431576630 0.624622010 0.670446300
0.312958890 0.500720610 0.533071620
0.437658810 0.500379980 0.470486050
0.312658810 0.500379980 0.273816580
0.400977450 0.502215860 0.737268310
0.313372500 0.881754550 0.601603750
0.437658810 0.875379980 0.405453440
0.312658810 0.875379980 0.339659390
0.436049850 0.868157610 0.669273440
0.312890930 0.754977320 0.535583100
0.437658810 0.750379980 0.470486050
0.312658810 0.750379980 0.273816580
0.401234850 0.748242090 0.735738410
0.564656760 0.132511930 0.600112410
0.687658810 0.125379980 0.405453440
0.562658810 0.125379980 0.339659390
0.685620220 0.120024570 0.669192160
0.562955950 0.000589220 0.538720990
0.687658810 0.000379980 0.470486050
0.562658810 0.000379980 0.273816580
0.646186660 0.999229880 0.733314260
0.564078720 0.377283900 0.606540100
0.687658810 0.375379980 0.405453440
0.562658810 0.375379980 0.339659390
0.694436010 0.381920140 0.668764960
0.562950410 0.256315510 0.535773230
0.687658810 0.250379980 0.470486050
0.562658810 0.250379980 0.273816580
0.750906390 0.249452780 0.704788970
0.563051010 0.625283260 0.608608910
0.687658810 0.625379980 0.405453440
0.562658810 0.625379980 0.339659390
0.695608270 0.623404040 0.670053890
0.562668340 0.501889910 0.539245920
0.687658810 0.500379980 0.470486050
0.562658810 0.500379980 0.273816580
0.727348830 0.501140070 0.736983600
0.563302380 0.870162730 0.602647450
0.687658810 0.875379980 0.405453440
0.562658810 0.875379980 0.339659390
0.687124980 0.875508180 0.671081350
0.562520950 0.746252370 0.536563810
0.687658810 0.750379980 0.470486050
0.562658810 0.750379980 0.273816580
0.731735710 0.750721570 0.731697950
0.812991040 0.120351980 0.602730230
0.937658810 0.125379980 0.405453440
0.812658810 0.125379980 0.339659390
0.936219200 0.133088630 0.669974860
0.812642350 0.001177890 0.533562690
0.937658810 0.000379980 0.470486050
0.812658810 0.000379980 0.273816580
0.992695000 0.001279370 0.708002070
0.813724240 0.375123060 0.596491710
0.937658810 0.375379980 0.405453440
0.812658810 0.375379980 0.339659390
0.932691700 0.366742860 0.669773000
0.812938790 0.246582790 0.535927670
0.937658810 0.250379980 0.470486050
0.812658810 0.250379980 0.273816580
0.896595570 0.249512250 0.739258100
0.811318330 0.628398000 0.596207630
0.937658810 0.625379980 0.405453440
0.812658810 0.625379980 0.339659390
0.931798260 0.629377930 0.668510960
0.812699210 0.501530430 0.533453370
0.937658810 0.500379980 0.470486050
0.812658810 0.500379980 0.273816580
0.871929390 0.497761410 0.703007390
0.810885700 0.882090150 0.602421940
0.937658810 0.875379980 0.405453440
0.812658810 0.875379980 0.339659390
0.936530210 0.870658990 0.667904570
0.812244880 0.756288370 0.535501100
0.937658810 0.750379980 0.470486050
0.812658810 0.750379980 0.273816580
0.887955770 0.751575490 0.729694890
0.704236760 0.746415980 0.844009540
0.747473150 0.667688450 0.872351530
0.608690700 0.741970310 0.857104160
0.913065220 0.756221530 0.799979650
0.738772000 0.822330500 0.881941700
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
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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)
0.06319800 0.13098117 0.60351070
0.18765881 0.12537998 0.40545344
0.06265881 0.12537998 0.33965939
0.18952587 0.13152908 0.67013643
0.06262102 0.00098143 0.53901411
0.18765881 0.00037998 0.47048605
0.06265881 0.00037998 0.27381658
0.14073850 0.00300694 0.71914332
0.06313129 0.37427374 0.60743928
0.18765881 0.37537998 0.40545344
0.06265881 0.37537998 0.33965939
0.19361808 0.36619887 0.66983653
0.06271644 0.25391092 0.53600271
0.18765881 0.25037998 0.47048605
0.06265881 0.25037998 0.27381658
0.22935907 0.24882981 0.73872223
0.06142785 0.62407307 0.60478245
0.18765881 0.62537998 0.40545344
0.06265881 0.62537998 0.33965939
0.19150940 0.62382467 0.66644597
0.06252501 0.49827638 0.53911341
0.18765881 0.50037998 0.47048605
0.06265881 0.50037998 0.27381658
0.25689198 0.49620993 0.70211545
0.06167459 0.86874782 0.60038022
0.18765881 0.87537998 0.40545344
0.06265881 0.87537998 0.33965939
0.18583688 0.87689219 0.66677312
0.06276978 0.74539045 0.53501446
0.18765881 0.75037998 0.47048605
0.06265881 0.75037998 0.27381658
0.25620869 0.75091812 0.70333258
0.31165130 0.11990437 0.60148913
0.43765881 0.12537998 0.40545344
0.31265881 0.12537998 0.33965939
0.43926178 0.12592657 0.66537165
0.31241965 0.00101725 0.53264928
0.43765881 0.00037998 0.47048605
0.31265881 0.00037998 0.27381658
0.50023901 0.99735128 0.70540228
0.31342476 0.37486902 0.59681554
0.43765881 0.37537998 0.40545344
0.31265881 0.37537998 0.33965939
0.43407030 0.38386080 0.66863451
0.31219772 0.24656687 0.53569083
0.43765881 0.25037998 0.47048605
0.31265881 0.25037998 0.27381658
0.37458529 0.25361204 0.70426662
0.31615959 0.62681437 0.59622052
0.43765881 0.62537998 0.40545344
0.31265881 0.62537998 0.33965939
0.43157663 0.62462201 0.67044630
0.31295889 0.50072061 0.53307162
0.43765881 0.50037998 0.47048605
0.31265881 0.50037998 0.27381658
0.40097745 0.50221586 0.73726831
0.31337250 0.88175455 0.60160375
0.43765881 0.87537998 0.40545344
0.31265881 0.87537998 0.33965939
0.43604985 0.86815761 0.66927344
0.31289093 0.75497732 0.53558310
0.43765881 0.75037998 0.47048605
0.31265881 0.75037998 0.27381658
0.40123485 0.74824209 0.73573841
0.56465676 0.13251193 0.60011241
0.68765881 0.12537998 0.40545344
0.56265881 0.12537998 0.33965939
0.68562022 0.12002457 0.66919216
0.56295595 0.00058922 0.53872099
0.68765881 0.00037998 0.47048605
0.56265881 0.00037998 0.27381658
0.64618666 0.99922988 0.73331426
0.56407872 0.37728390 0.60654010
0.68765881 0.37537998 0.40545344
0.56265881 0.37537998 0.33965939
0.69443601 0.38192014 0.66876496
0.56295041 0.25631551 0.53577323
0.68765881 0.25037998 0.47048605
0.56265881 0.25037998 0.27381658
0.75090639 0.24945278 0.70478897
0.56305101 0.62528326 0.60860891
0.68765881 0.62537998 0.40545344
0.56265881 0.62537998 0.33965939
0.69560827 0.62340404 0.67005389
0.56266834 0.50188991 0.53924592
0.68765881 0.50037998 0.47048605
0.56265881 0.50037998 0.27381658
0.72734883 0.50114007 0.73698360
0.56330238 0.87016273 0.60264745
0.68765881 0.87537998 0.40545344
0.56265881 0.87537998 0.33965939
0.68712498 0.87550818 0.67108135
0.56252095 0.74625237 0.53656381
0.68765881 0.75037998 0.47048605
0.56265881 0.75037998 0.27381658
0.73173571 0.75072157 0.73169795
0.81299104 0.12035198 0.60273023
0.93765881 0.12537998 0.40545344
0.81265881 0.12537998 0.33965939
0.93621920 0.13308863 0.66997486
0.81264235 0.00117789 0.53356269
0.93765881 0.00037998 0.47048605
0.81265881 0.00037998 0.27381658
0.99269500 0.00127937 0.70800207
0.81372424 0.37512306 0.59649171
0.93765881 0.37537998 0.40545344
0.81265881 0.37537998 0.33965939
0.93269170 0.36674286 0.66977300
0.81293879 0.24658279 0.53592767
0.93765881 0.25037998 0.47048605
0.81265881 0.25037998 0.27381658
0.89659557 0.24951225 0.73925810
0.81131833 0.62839800 0.59620763
0.93765881 0.62537998 0.40545344
0.81265881 0.62537998 0.33965939
0.93179826 0.62937793 0.66851096
0.81269921 0.50153043 0.53345337
0.93765881 0.50037998 0.47048605
0.81265881 0.50037998 0.27381658
0.87192939 0.49776141 0.70300739
0.81088570 0.88209015 0.60242194
0.93765881 0.87537998 0.40545344
0.81265881 0.87537998 0.33965939
0.93653021 0.87065899 0.66790457
0.81224488 0.75628837 0.53550110
0.93765881 0.75037998 0.47048605
0.81265881 0.75037998 0.27381658
0.88795577 0.75157549 0.72969489
0.70423676 0.74641598 0.84400954
0.74747315 0.66768845 0.87235153
0.60869070 0.74197031 0.85710416
0.91306522 0.75622153 0.79997965
0.73877200 0.82233050 0.88194170
position of ions in cartesian coordinates (Angst):
0.97078953 2.01201223 12.59039194
2.88264199 1.92597190 8.45853723
0.96250699 1.92597190 7.08594702
2.91132205 2.02042872 13.98033259
0.96192650 0.01507582 11.24486924
2.88264199 0.00583690 9.81524234
0.96250699 0.00583690 5.71233959
2.16189536 0.04618985 15.00271041
0.96976480 5.74924886 12.67234966
2.88264199 5.76624190 8.45853723
0.96250699 5.76624190 7.08594702
2.97418282 5.62521014 13.97407610
0.96339225 3.90034595 11.18204566
2.88264199 3.84610690 9.81524234
0.96250699 3.84610690 5.71233959
3.52320302 3.82229462 15.41116406
0.94359812 9.58643635 12.61692309
2.88264199 9.60651190 8.45853723
0.96250699 9.60651190 7.08594702
2.94179121 9.58262066 13.90334251
0.96045168 7.65406334 11.24694083
2.88264199 7.68637690 9.81524234
0.96250699 7.68637690 5.71233959
3.94613826 7.62232043 14.64747635
0.94738831 13.34490476 12.52508412
2.88264199 13.44678190 8.45853723
0.96250699 13.44678190 7.08594702
2.85465518 13.47001108 13.91016749
0.96421161 11.45000233 11.16142886
2.88264199 11.52664690 9.81524234
0.96250699 11.52664690 5.71233959
3.93564218 11.53491331 14.67286802
4.78730055 1.84186062 12.54821811
6.72291199 1.92597190 8.45853723
4.80277699 1.92597190 7.08594702
6.74753534 1.93436812 13.88093013
4.79910324 0.01562606 11.11208667
6.72291199 0.00583690 9.81524234
4.80277699 0.00583690 5.71233959
7.68421145 15.32039280 14.71604593
4.81454281 5.75839301 12.45071805
6.72291199 5.76624190 8.45853723
4.80277699 5.76624190 7.08594702
6.66778860 5.89651646 13.94899966
4.79569415 3.78753342 11.17553924
6.72291199 3.84610690 9.81524234
4.80277699 3.84610690 5.71233959
5.75403461 3.89575484 14.69235389
4.85655275 9.62854568 12.43830479
6.72291199 9.60651190 8.45853723
4.80277699 9.60651190 7.08594702
6.62948314 9.59486867 13.98679707
4.80738655 7.69160935 11.12089749
6.72291199 7.68637690 9.81524234
4.80277699 7.68637690 5.71233959
6.15944669 7.71457800 15.38083250
4.81374004 13.54470218 12.55060930
6.72291199 13.44678190 8.45853723
4.80277699 13.44678190 7.08594702
6.69819663 13.33583850 13.96232896
4.80634261 11.59726701 11.17329179
6.72291199 11.52664690 9.81524234
4.80277699 11.52664690 5.71233959
6.16340063 11.49380660 15.34891585
8.67373766 2.03552636 12.51949709
10.56318199 1.92597190 8.45853723
8.64304699 1.92597190 7.08594702
10.53186705 1.84370702 13.96063331
8.64761138 0.00905106 11.23875420
10.56318199 0.00583690 9.81524234
8.64304699 0.00583690 5.71233959
9.92612498 15.34925013 15.29834343
8.66485834 5.79548817 12.65359104
10.56318199 5.76624190 8.45853723
8.64304699 5.76624190 7.08594702
10.66728710 5.86670582 13.95172109
8.64752628 3.93728305 11.17725826
10.56318199 3.84610690 9.81524234
8.64304699 3.84610690 5.71233959
11.53473313 3.83186411 14.70325111
8.64907161 9.60502618 12.69675039
10.56318199 9.60651190 8.45853723
8.64304699 9.60651190 7.08594702
10.68529428 9.57615933 13.97861065
8.64319338 7.70957106 11.24970524
10.56318199 7.68637690 9.81524234
8.64304699 7.68637690 5.71233959
11.17286357 7.69805271 15.37489290
8.65293292 13.36663931 12.57238289
10.56318199 13.44678190 8.45853723
8.64304699 13.44678190 7.08594702
10.55498179 13.44875119 14.00004544
8.64092931 11.46324236 11.19375128
10.56318199 11.52664690 9.81524234
8.64304699 11.52664690 5.71233959
11.24025078 11.53189409 15.26462410
12.48842040 1.84873639 12.57410984
14.40345199 1.92597190 8.45853723
12.48331699 1.92597190 7.08594702
14.38133803 2.04438509 13.97696193
12.48306415 0.01809366 11.13114215
14.40345199 0.00583690 9.81524234
12.48331699 0.00583690 5.71233959
15.24886731 0.01965250 14.77028254
12.49968315 5.76229533 12.44396233
14.40345199 5.76624190 8.45853723
12.48331699 5.76624190 7.08594702
14.32715182 5.63356641 13.97275074
12.48761779 3.78777796 11.18048018
14.40345199 3.84610690 9.81524234
12.48331699 3.84610690 5.71233959
13.77267628 3.83277763 15.42234334
12.46272577 9.65287195 12.43803588
14.40345199 9.60651190 8.45853723
12.48331699 9.60651190 7.08594702
14.31342762 9.66792473 13.94642217
12.48393758 7.70404906 11.12886153
14.40345199 7.68637690 9.81524234
12.48331699 7.68637690 5.71233959
13.39377711 7.64615284 14.66608393
12.45608011 13.54985736 12.56767832
14.40345199 13.44678190 8.45853723
12.48331699 13.44678190 7.08594702
14.38611548 13.37426240 13.93377171
12.47695858 11.61740615 11.17158111
14.40345199 11.52664690 9.81524234
12.48331699 11.52664690 5.71233959
13.63995962 11.54501123 15.22283642
10.81783721 11.46575558 17.60765950
11.48199486 10.25641570 18.19892783
9.35014654 11.39746529 17.88083842
14.02566789 11.61637942 16.68911146
11.34833579 12.63188460 18.39899719
--------------------------------------------------------------------------------------------------------
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 170296. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12485. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1595
Maximum index for augmentation-charges 522 (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 0.0576: real time 0.1624
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.4598: real time 2.1725
SETDIJ: cpu time 0.2352: real time 0.2352
EDDAV: cpu time 14.3549: real time 35.3070
DOS: cpu time 0.0213: real time 0.0502
--------------------------------------------
LOOP: cpu time 16.0747: real time 37.7683
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1532662E+04 (-0.1225049E+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 = 25927.96244014
-Hartree energ DENC = -38491.46145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.11383973
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01005465
eigenvalues EBANDS = -419.51497961
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1532.66216523 eV
energy without entropy = 1532.65211058 energy(sigma->0) = 1532.65881368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.2006: real time 34.4379
DOS: cpu time 0.0651: real time 0.1906
--------------------------------------------
LOOP: cpu time 12.2754: real time 34.6491
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2028661E+04 (-0.1946209E+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 = 25927.96244014
-Hartree energ DENC = -38491.46145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.11383973
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05209894
eigenvalues EBANDS = -2448.21833362
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.99914448 eV
energy without entropy = -496.05124342 energy(sigma->0) = -496.01651080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 9.4469: real time 25.9006
DOS: cpu time 0.0151: real time 0.0460
--------------------------------------------
LOOP: cpu time 9.4658: real time 25.9503
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1706968E+03 (-0.1658602E+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 = 25927.96244014
-Hartree energ DENC = -38491.46145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.11383973
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26163224
eigenvalues EBANDS = -2618.60140669
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.69594873 eV
energy without entropy = -666.43431649 energy(sigma->0) = -666.60873798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 16.6461: real time 26.1051
DOS: cpu time 0.0072: real time 0.0285
--------------------------------------------
LOOP: cpu time 16.6540: real time 26.1344
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8859058E+01 (-0.8793730E+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 = 25927.96244014
-Hartree energ DENC = -38491.46145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.11383973
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25424585
eigenvalues EBANDS = -2627.46785110
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.55500676 eV
energy without entropy = -675.30076091 energy(sigma->0) = -675.47025814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 7.6571: real time 23.5934
DOS: cpu time 0.0078: real time 0.0078
CHARGE: cpu time 0.1901: real time 3.5753
MIXING: cpu time 0.0694: real time 0.2458
--------------------------------------------
LOOP: cpu time 7.9262: real time 27.4277
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2371226E+00 (-0.2364907E+00)
number of electron 519.9999965 magnetization
augmentation part -30.8035710 magnetization
Broyden mixing:
rms(total) = 0.41009E+01 rms(broyden)= 0.41006E+01
rms(prec ) = 0.42798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38491.46145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.11383973
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25476284
eigenvalues EBANDS = -2627.70445668
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.79212933 eV
energy without entropy = -675.53736649 energy(sigma->0) = -675.70720838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.1647: real time 1.2560
SETDIJ: cpu time 0.2117: real time 0.2238
EDDAV: cpu time 17.4554: real time 23.4644
DOS: cpu time 0.0146: real time 0.0386
CHARGE: cpu time 1.9406: real time 2.2422
MIXING: cpu time 0.9231: real time 1.6450
--------------------------------------------
LOOP: cpu time 21.7177: real time 28.8881
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1304179E+02 (-0.1966237E+01)
number of electron 519.9999959 magnetization
augmentation part -30.4077408 magnetization
Broyden mixing:
rms(total) = 0.24383E+01 rms(broyden)= 0.24383E+01
rms(prec ) = 0.25161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3452
2.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38740.71617692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.66282479
PAW double counting = 25112.32991951 -22849.10887747
entropy T*S EENTRO = -0.05507056
eigenvalues EBANDS = -2373.78185419
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.75034217 eV
energy without entropy = -662.69527161 energy(sigma->0) = -662.73198531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.4780: real time 3.5598
SETDIJ: cpu time 0.0945: real time 0.2056
EDDAV: cpu time 13.3126: real time 24.6191
DOS: cpu time 0.0099: real time 0.0361
CHARGE: cpu time 0.1958: real time 3.0536
MIXING: cpu time 0.0749: real time 0.1673
--------------------------------------------
LOOP: cpu time 15.1672: real time 31.6436
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3378473E+01 (-0.1640728E+01)
number of electron 519.9999962 magnetization
augmentation part -30.0710280 magnetization
Broyden mixing:
rms(total) = 0.57697E+00 rms(broyden)= 0.57691E+00
rms(prec ) = 0.83225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
0.7154 2.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38930.39699685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.28506347
PAW double counting = 53025.39956797 -50769.24138146
entropy T*S EENTRO = -0.17624613
eigenvalues EBANDS = -2194.91629134
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.37186901 eV
energy without entropy = -659.19562289 energy(sigma->0) = -659.31312030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8283: real time 2.3045
SETDIJ: cpu time 0.0733: real time 0.2292
EDDAV: cpu time 17.1699: real time 23.7271
DOS: cpu time 0.0807: real time 0.1100
CHARGE: cpu time 0.1391: real time 3.1875
MIXING: cpu time 0.0652: real time 0.1590
--------------------------------------------
LOOP: cpu time 18.3575: real time 29.7340
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2790603E+00 (-0.7101781E+00)
number of electron 519.9999955 magnetization
augmentation part -30.0127273 magnetization
Broyden mixing:
rms(total) = 0.33203E+00 rms(broyden)= 0.33195E+00
rms(prec ) = 0.46288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
2.4743 0.8053 0.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38960.97272836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.84011553
PAW double counting = 56945.30863297 -54689.38515771
entropy T*S EENTRO = -0.02642004
eigenvalues EBANDS = -2166.42156227
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.09280868 eV
energy without entropy = -659.06638864 energy(sigma->0) = -659.08400200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.4892: real time 1.7827
SETDIJ: cpu time 0.2730: real time 0.3303
EDDAV: cpu time 21.0512: real time 29.8460
DOS: cpu time 0.0290: real time 0.0785
CHARGE: cpu time 0.2220: real time 3.9660
MIXING: cpu time 0.1076: real time 0.2387
--------------------------------------------
LOOP: cpu time 23.1775: real time 36.2481
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2083963E+00 (-0.1462604E+00)
number of electron 519.9999957 magnetization
augmentation part -30.0144147 magnetization
Broyden mixing:
rms(total) = 0.19031E+00 rms(broyden)= 0.19027E+00
rms(prec ) = 0.23421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.4586 0.9928 0.9928 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38960.58904055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.00679633
PAW double counting = 58333.80086578 -56077.60208210
entropy T*S EENTRO = -0.07819199
eigenvalues EBANDS = -2167.65370944
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.88441238 eV
energy without entropy = -658.80622039 energy(sigma->0) = -658.85834838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.4850: real time 1.5189
SETDIJ: cpu time 0.2403: real time 0.2402
EDDAV: cpu time 10.5815: real time 19.7849
DOS: cpu time 0.0309: real time 0.0841
CHARGE: cpu time 0.7638: real time 3.0373
MIXING: cpu time 0.3316: real time 1.0632
--------------------------------------------
LOOP: cpu time 13.4401: real time 25.7458
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2069738E-01 (-0.6419372E-01)
number of electron 519.9999957 magnetization
augmentation part -30.0256803 magnetization
Broyden mixing:
rms(total) = 0.16691E+00 rms(broyden)= 0.16688E+00
rms(prec ) = 0.23772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.3883 1.2479 1.2479 0.4793 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38966.66721012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.92195399
PAW double counting = 58418.70508397 -56162.25858785
entropy T*S EENTRO = -0.07026517
eigenvalues EBANDS = -2161.93671886
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90510977 eV
energy without entropy = -658.83484460 energy(sigma->0) = -658.88168804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 7.3339: real time 15.7317
SETDIJ: cpu time 0.3497: real time 1.1781
EDDAV: cpu time 11.9363: real time 20.7350
DOS: cpu time 0.0012: real time 0.0152
CHARGE: cpu time 0.1382: real time 1.3079
MIXING: cpu time 0.1506: real time 0.2601
--------------------------------------------
LOOP: cpu time 19.9110: real time 39.2305
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3750760E-01 (-0.3005429E-01)
number of electron 519.9999957 magnetization
augmentation part -30.0344010 magnetization
Broyden mixing:
rms(total) = 0.98160E-01 rms(broyden)= 0.98140E-01
rms(prec ) = 0.13055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
2.2829 1.4338 1.4338 0.7296 0.4566 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38975.79466660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.95332648
PAW double counting = 58167.73813718 -55910.98365392
entropy T*S EENTRO = -0.07640939
eigenvalues EBANDS = -2153.04222521
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.86760217 eV
energy without entropy = -658.79119278 energy(sigma->0) = -658.84213237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.9864: real time 1.5990
SETDIJ: cpu time 0.1851: real time 0.4936
EDDAV: cpu time 14.3170: real time 20.8338
DOS: cpu time 0.0034: real time 0.0108
CHARGE: cpu time 0.1368: real time 0.8616
MIXING: cpu time 0.0278: real time 0.1036
--------------------------------------------
LOOP: cpu time 15.6638: real time 23.9196
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4014057E-02 (-0.1178695E-01)
number of electron 519.9999957 magnetization
augmentation part -30.0426597 magnetization
Broyden mixing:
rms(total) = 0.66158E-01 rms(broyden)= 0.66146E-01
rms(prec ) = 0.87800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
1.9979 1.9979 1.5419 0.9605 0.4564 0.4564 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38981.18464333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.93846531
PAW double counting = 57930.99653403 -55674.07047232
entropy T*S EENTRO = -0.08453101
eigenvalues EBANDS = -2147.82655243
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.86358811 eV
energy without entropy = -658.77905710 energy(sigma->0) = -658.83541111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.5089: real time 4.6347
SETDIJ: cpu time 0.0576: real time 0.1941
EDDAV: cpu time 13.8816: real time 28.4108
DOS: cpu time 0.0039: real time 0.0065
CHARGE: cpu time 0.2067: real time 0.3925
MIXING: cpu time 0.0490: real time 0.1598
--------------------------------------------
LOOP: cpu time 15.7087: real time 33.8067
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1933790E-02 (-0.4902752E-02)
number of electron 519.9999957 magnetization
augmentation part -30.0470495 magnetization
Broyden mixing:
rms(total) = 0.41544E-01 rms(broyden)= 0.41539E-01
rms(prec ) = 0.55680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.2686 2.2686 1.3504 0.8692 0.8692 0.4991 0.3657 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38986.67377806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.83397889
PAW double counting = 57722.42211436 -55465.36929465
entropy T*S EENTRO = -0.08567782
eigenvalues EBANDS = -2142.56558153
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.86165432 eV
energy without entropy = -658.77597650 energy(sigma->0) = -658.83309505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 6.7267: real time 14.5367
SETDIJ: cpu time 0.0704: real time 0.2120
EDDAV: cpu time 8.5806: real time 14.6078
DOS: cpu time 0.0051: real time 0.0113
CHARGE: cpu time 0.2802: real time 4.5417
MIXING: cpu time 0.0744: real time 0.0775
--------------------------------------------
LOOP: cpu time 15.7425: real time 34.0020
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8991488E-03 (-0.2111038E-02)
number of electron 519.9999957 magnetization
augmentation part -30.0482328 magnetization
Broyden mixing:
rms(total) = 0.30087E-01 rms(broyden)= 0.30082E-01
rms(prec ) = 0.43632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.3669 2.3669 1.4464 1.0754 1.0754 0.4816 0.4816 0.3553 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25927.96244014
-Hartree energ DENC = -38991.91013622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.67699627
PAW double counting = 57653.97883762 -55396.88615685
entropy T*S EENTRO = -0.08119755
eigenvalues EBANDS = -2137.52964816
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.86075517 eV
energy without entropy = -658.77955762 energy(sigma->0) = -658.83368932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1438: real time 1.2924
SETDIJ: cpu time 0.0670: real time 0.1410