vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 09:02:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.130 0.602- 13 2.35 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.37 1 2.39
5 0.063 0.001 0.538- 6 2.39 102 2.39 25 2.39 1 2.40
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.136 0.004 0.712- 104 2.29 28 2.32 4 2.33
9 0.064 0.375 0.606- 13 2.37 21 2.37 108 2.38 12 2.39
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.339- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.535- 1 2.35 14 2.35 110 2.36 9 2.37
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.35
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.37
17 0.062 0.624 0.603- 29 2.36 21 2.37 20 2.37 116 2.41
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.538- 17 2.37 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.599- 29 2.33 28 2.36 124 2.38 5 2.39
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.876 0.665- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.33 30 2.35 126 2.35 17 2.36
30 0.188 0.750 0.470- 29 2.35 26 2.35 18 2.35 61 2.35
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 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 0.531- 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 2.38
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.375 0.596- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.339- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 14 2.35 41 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.374 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.627 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 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 2.39
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.537- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.999 0.735- 40 2.32 68 2.37 92 2.39
73 0.563 0.377 0.605- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.383 0.667- 80 2.33 105 2.37 88 2.38 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.470- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.746 0.249 0.703- 112 2.32 76 2.33 68 2.34
81 0.562 0.625 0.607- 85 2.38 93 2.39 52 2.39 84 2.40
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.694 0.623 0.669- 113 2.36 88 2.40 81 2.40 96 2.46
85 0.562 0.501 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.726 0.501 0.737- 120 2.34 76 2.38 84 2.40
89 0.563 0.870 0.601- 93 2.35 92 2.37 69 2.40 60 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.685 0.877 0.670- 89 2.37 121 2.39 72 2.39 96 2.43
93 0.562 0.746 0.536- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.470- 82 2.35 90 2.35 125 2.35 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.729 0.752 0.734- 128 2.42 92 2.43 84 2.46
97 0.812 0.119 0.603- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.128 0.669- 104 2.35 112 2.36 97 2.37 1 2.38
101 0.813 0.000 0.533- 102 2.33 70 2.33 121 2.33 97 2.34
102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.988 0.000 0.719- 8 2.29 124 2.35 100 2.35
105 0.813 0.374 0.595- 109 2.34 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.667- 120 2.32 112 2.35 105 2.38 9 2.38
109 0.813 0.245 0.535- 105 2.34 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.892 0.249 0.729- 80 2.32 108 2.35 100 2.36
113 0.811 0.629 0.596- 125 2.34 84 2.36 117 2.37 116 2.40
114 0.938 0.625 0.404- 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 0.630 0.668- 120 2.34 113 2.40 17 2.41 128 2.53
117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.37
118 0.938 0.500 0.470- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.870 0.498 0.701- 108 2.32 88 2.34 116 2.34
121 0.811 0.882 0.603- 101 2.33 124 2.38 92 2.39 125 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.938 0.874 0.668- 104 2.35 25 2.38 121 2.38 128 2.45
125 0.812 0.757 0.535- 113 2.34 94 2.35 126 2.36 121 2.39
126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.887 0.757 0.737- 96 2.42 124 2.45 116 2.53
129 0.728 0.752 0.870- 131 1.52 130 1.53 133 1.54
130 0.768 0.664 0.890- 129 1.53
131 0.630 0.746 0.877- 129 1.52
132 0.874 0.778 0.823-
133 0.750 0.810 0.928- 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)
0.063637330 0.130428470 0.602058000
0.187610470 0.125264330 0.404498190
0.062610470 0.125264330 0.338704140
0.190031020 0.133064150 0.668920150
0.062740530 0.000741760 0.537673730
0.187610470 0.000264330 0.469530800
0.062610470 0.000264330 0.272861330
0.136185240 0.003504800 0.711927550
0.064020950 0.374505610 0.605759960
0.187610470 0.375264330 0.404498190
0.062610470 0.375264330 0.338704140
0.193675110 0.366202030 0.668956800
0.062803810 0.253636030 0.534962270
0.187610470 0.250264330 0.469530800
0.062610470 0.250264330 0.272861330
0.229268520 0.249102190 0.738322030
0.062054760 0.623791650 0.603436500
0.187610470 0.625264330 0.404498190
0.062610470 0.625264330 0.338704140
0.191605840 0.623385960 0.665457600
0.062785940 0.498334280 0.537669200
0.187610470 0.500264330 0.469530800
0.062610470 0.500264330 0.272861330
0.257055930 0.495963170 0.701455250
0.062073150 0.869215570 0.599261150
0.187610470 0.875264330 0.404498190
0.062610470 0.875264330 0.338704140
0.186453600 0.875533660 0.665452160
0.062715180 0.745641780 0.534146400
0.187610470 0.750264330 0.469530800
0.062610470 0.750264330 0.272861330
0.256561040 0.750199790 0.702284360
0.311546150 0.119617590 0.600180520
0.437610470 0.125264330 0.404498190
0.312610470 0.125264330 0.338704140
0.438784930 0.125275630 0.664242760
0.312346210 0.000813040 0.531434430
0.437610470 0.000264330 0.469530800
0.312610470 0.000264330 0.272861330
0.500111550 0.996923470 0.704701220
0.313094040 0.374578570 0.595695920
0.437610470 0.375264330 0.404498190
0.312610470 0.375264330 0.338704140
0.433591670 0.383682790 0.667655180
0.312123760 0.246358000 0.534566540
0.437610470 0.250264330 0.469530800
0.312610470 0.250264330 0.272861330
0.374489290 0.253175300 0.703038680
0.315951310 0.626507820 0.595077990
0.437610470 0.625264330 0.404498190
0.312610470 0.625264330 0.338704140
0.431099390 0.624119140 0.669379560
0.312872650 0.500380500 0.531983280
0.437610470 0.500264330 0.469530800
0.312610470 0.500264330 0.272861330
0.401121580 0.501915850 0.736714640
0.313427920 0.881610180 0.600257080
0.437610470 0.875264330 0.404498190
0.312610470 0.875264330 0.338704140
0.435799190 0.868135120 0.667924900
0.312839990 0.754733730 0.534477180
0.437610470 0.750264330 0.469530800
0.312610470 0.750264330 0.272861330
0.401444450 0.748146020 0.734517710
0.564149770 0.131906210 0.598927630
0.687610470 0.125264330 0.404498190
0.562610470 0.125264330 0.338704140
0.684267720 0.117866150 0.668589900
0.562539980 0.000398980 0.537328300
0.687610470 0.000264330 0.469530800
0.562610470 0.000264330 0.272861330
0.645656400 0.999106200 0.735128950
0.563289030 0.377214160 0.605289440
0.687610470 0.375264330 0.404498190
0.562610470 0.375264330 0.338704140
0.693513510 0.382846180 0.667338460
0.562843800 0.255954780 0.534749240
0.687610470 0.250264330 0.469530800
0.562610470 0.250264330 0.272861330
0.745532390 0.248982680 0.702920700
0.562032170 0.624638870 0.607080640
0.687610470 0.625264330 0.404498190
0.562610470 0.625264330 0.338704140
0.693591320 0.622740980 0.669006140
0.562255810 0.501497240 0.537899390
0.687610470 0.500264330 0.469530800
0.562610470 0.500264330 0.272861330
0.725536130 0.501000170 0.736913650
0.562706110 0.870332630 0.600933970
0.687610470 0.875264330 0.404498190
0.562610470 0.875264330 0.338704140
0.685393790 0.877247630 0.669793800
0.562421480 0.746014330 0.535529890
0.687610470 0.750264330 0.469530800
0.562610470 0.750264330 0.272861330
0.728973950 0.752170440 0.733678300
0.812348300 0.119376220 0.602568470
0.937610470 0.125264330 0.404498190
0.812610470 0.125264330 0.338704140
0.937902890 0.127544530 0.668530140
0.812624530 0.000311080 0.532760180
0.937610470 0.000264330 0.469530800
0.812610470 0.000264330 0.272861330
0.987636760 0.000275280 0.719276140
0.812521310 0.374298360 0.595040650
0.937610470 0.375264330 0.404498190
0.812610470 0.375264330 0.338704140
0.932936000 0.369081670 0.666885660
0.812966820 0.245235860 0.535083720
0.937610470 0.250264330 0.469530800
0.812610470 0.250264330 0.272861330
0.891958270 0.248690030 0.729484110
0.810692600 0.629072290 0.595744560
0.937610470 0.625264330 0.404498190
0.812610470 0.625264330 0.338704140
0.932372310 0.629798560 0.668067870
0.812582670 0.501265330 0.532436210
0.937610470 0.500264330 0.469530800
0.812610470 0.500264330 0.272861330
0.869956230 0.498449500 0.701376560
0.811025880 0.881792210 0.602571330
0.937610470 0.875264330 0.404498190
0.812610470 0.875264330 0.338704140
0.938381290 0.873670330 0.667616010
0.812261230 0.756588280 0.534788120
0.937610470 0.750264330 0.469530800
0.812610470 0.750264330 0.272861330
0.886646100 0.756713050 0.737413910
0.727883070 0.751665160 0.870164560
0.768071740 0.664247230 0.889724780
0.629587970 0.745838350 0.876543960
0.874454910 0.778349260 0.822659450
0.749936080 0.809802570 0.927823880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06363733 0.13042847 0.60205800
0.18761047 0.12526433 0.40449819
0.06261047 0.12526433 0.33870414
0.19003102 0.13306415 0.66892015
0.06274053 0.00074176 0.53767373
0.18761047 0.00026433 0.46953080
0.06261047 0.00026433 0.27286133
0.13618524 0.00350480 0.71192755
0.06402095 0.37450561 0.60575996
0.18761047 0.37526433 0.40449819
0.06261047 0.37526433 0.33870414
0.19367511 0.36620203 0.66895680
0.06280381 0.25363603 0.53496227
0.18761047 0.25026433 0.46953080
0.06261047 0.25026433 0.27286133
0.22926852 0.24910219 0.73832203
0.06205476 0.62379165 0.60343650
0.18761047 0.62526433 0.40449819
0.06261047 0.62526433 0.33870414
0.19160584 0.62338596 0.66545760
0.06278594 0.49833428 0.53766920
0.18761047 0.50026433 0.46953080
0.06261047 0.50026433 0.27286133
0.25705593 0.49596317 0.70145525
0.06207315 0.86921557 0.59926115
0.18761047 0.87526433 0.40449819
0.06261047 0.87526433 0.33870414
0.18645360 0.87553366 0.66545216
0.06271518 0.74564178 0.53414640
0.18761047 0.75026433 0.46953080
0.06261047 0.75026433 0.27286133
0.25656104 0.75019979 0.70228436
0.31154615 0.11961759 0.60018052
0.43761047 0.12526433 0.40449819
0.31261047 0.12526433 0.33870414
0.43878493 0.12527563 0.66424276
0.31234621 0.00081304 0.53143443
0.43761047 0.00026433 0.46953080
0.31261047 0.00026433 0.27286133
0.50011155 0.99692347 0.70470122
0.31309404 0.37457857 0.59569592
0.43761047 0.37526433 0.40449819
0.31261047 0.37526433 0.33870414
0.43359167 0.38368279 0.66765518
0.31212376 0.24635800 0.53456654
0.43761047 0.25026433 0.46953080
0.31261047 0.25026433 0.27286133
0.37448929 0.25317530 0.70303868
0.31595131 0.62650782 0.59507799
0.43761047 0.62526433 0.40449819
0.31261047 0.62526433 0.33870414
0.43109939 0.62411914 0.66937956
0.31287265 0.50038050 0.53198328
0.43761047 0.50026433 0.46953080
0.31261047 0.50026433 0.27286133
0.40112158 0.50191585 0.73671464
0.31342792 0.88161018 0.60025708
0.43761047 0.87526433 0.40449819
0.31261047 0.87526433 0.33870414
0.43579919 0.86813512 0.66792490
0.31283999 0.75473373 0.53447718
0.43761047 0.75026433 0.46953080
0.31261047 0.75026433 0.27286133
0.40144445 0.74814602 0.73451771
0.56414977 0.13190621 0.59892763
0.68761047 0.12526433 0.40449819
0.56261047 0.12526433 0.33870414
0.68426772 0.11786615 0.66858990
0.56253998 0.00039898 0.53732830
0.68761047 0.00026433 0.46953080
0.56261047 0.00026433 0.27286133
0.64565640 0.99910620 0.73512895
0.56328903 0.37721416 0.60528944
0.68761047 0.37526433 0.40449819
0.56261047 0.37526433 0.33870414
0.69351351 0.38284618 0.66733846
0.56284380 0.25595478 0.53474924
0.68761047 0.25026433 0.46953080
0.56261047 0.25026433 0.27286133
0.74553239 0.24898268 0.70292070
0.56203217 0.62463887 0.60708064
0.68761047 0.62526433 0.40449819
0.56261047 0.62526433 0.33870414
0.69359132 0.62274098 0.66900614
0.56225581 0.50149724 0.53789939
0.68761047 0.50026433 0.46953080
0.56261047 0.50026433 0.27286133
0.72553613 0.50100017 0.73691365
0.56270611 0.87033263 0.60093397
0.68761047 0.87526433 0.40449819
0.56261047 0.87526433 0.33870414
0.68539379 0.87724763 0.66979380
0.56242148 0.74601433 0.53552989
0.68761047 0.75026433 0.46953080
0.56261047 0.75026433 0.27286133
0.72897395 0.75217044 0.73367830
0.81234830 0.11937622 0.60256847
0.93761047 0.12526433 0.40449819
0.81261047 0.12526433 0.33870414
0.93790289 0.12754453 0.66853014
0.81262453 0.00031108 0.53276018
0.93761047 0.00026433 0.46953080
0.81261047 0.00026433 0.27286133
0.98763676 0.00027528 0.71927614
0.81252131 0.37429836 0.59504065
0.93761047 0.37526433 0.40449819
0.81261047 0.37526433 0.33870414
0.93293600 0.36908167 0.66688566
0.81296682 0.24523586 0.53508372
0.93761047 0.25026433 0.46953080
0.81261047 0.25026433 0.27286133
0.89195827 0.24869003 0.72948411
0.81069260 0.62907229 0.59574456
0.93761047 0.62526433 0.40449819
0.81261047 0.62526433 0.33870414
0.93237231 0.62979856 0.66806787
0.81258267 0.50126533 0.53243621
0.93761047 0.50026433 0.46953080
0.81261047 0.50026433 0.27286133
0.86995623 0.49844950 0.70137656
0.81102588 0.88179221 0.60257133
0.93761047 0.87526433 0.40449819
0.81261047 0.87526433 0.33870414
0.93838129 0.87367033 0.66761601
0.81226123 0.75658828 0.53478812
0.93761047 0.75026433 0.46953080
0.81261047 0.75026433 0.27286133
0.88664610 0.75671305 0.73741391
0.72788307 0.75166516 0.87016456
0.76807174 0.66424723 0.88972478
0.62958797 0.74583835 0.87654396
0.87445491 0.77834926 0.82265945
0.74993608 0.80980257 0.92782388
position of ions in cartesian coordinates (Angst):
0.97753812 2.00352216 12.56008583
2.88189944 1.92419539 8.43860888
0.96176444 1.92419539 7.06601867
2.91908170 2.04400905 13.95495866
0.96376230 0.01139423 11.21690634
2.88189944 0.00406039 9.79531399
0.96176444 0.00406039 5.69241124
2.09195237 0.05383751 14.85217559
0.98343093 5.75281064 12.63731582
2.88189944 5.76446539 8.43860888
0.96176444 5.76446539 7.06601867
2.97505886 5.62525868 13.95572325
0.96473435 3.89612335 11.16034008
2.88189944 3.84433039 9.79531399
0.96176444 3.84433039 5.69241124
3.52181208 3.82647867 15.40281512
0.95322813 9.58211344 12.58884399
2.88189944 9.60473539 8.43860888
0.96176444 9.60473539 7.06601867
2.94327264 9.57588160 13.88272321
0.96445985 7.65495274 11.21681184
2.88189944 7.68460039 9.79531399
0.96176444 7.68460039 5.69241124
3.94865671 7.61852993 14.63370331
0.95351062 13.35208991 12.50173817
2.88189944 13.44500539 8.43860888
0.96176444 13.44500539 7.06601867
2.86412867 13.44914259 13.88260973
0.96337290 11.45386303 11.14331947
2.88189944 11.52487039 9.79531399
0.96176444 11.52487039 5.69241124
3.94105466 11.52387899 14.65100014
4.78568533 1.83745537 12.52091799
6.72216944 1.92419539 8.43860888
4.80203444 1.92419539 7.06601867
6.74021041 1.92436897 13.85737932
4.79797512 0.01248917 11.08674256
6.72216944 0.00406039 9.79531399
4.80203444 0.00406039 5.69241124
7.68225353 15.31382118 14.70142048
4.80946260 5.75393138 12.42736063
6.72216944 5.76446539 8.43860888
4.80203444 5.76446539 7.06601867
6.66043633 5.89378203 13.92856895
4.79455805 3.78432495 11.15208439
6.72216944 3.84433039 9.79531399
4.80203444 3.84433039 5.69241124
5.75255994 3.88904604 14.66673670
4.85335335 9.62383674 12.41446942
6.72216944 9.60473539 8.43860888
4.80203444 9.60473539 7.06601867
6.62215222 9.58714404 13.96454283
4.80606181 7.68638489 11.09819263
6.72216944 7.68460039 9.79531399
4.80203444 7.68460039 5.69241124
6.16166068 7.70996953 15.36928188
4.81459135 13.54248450 12.52251518
6.72216944 13.44500539 8.43860888
4.80203444 13.44500539 7.06601867
6.69434622 13.33549303 13.93419583
4.80556011 11.59352521 11.15022017
6.72216944 11.52487039 9.79531399
4.80203444 11.52487039 5.69241124
6.16662031 11.49233086 15.32344970
8.66594975 2.02622184 12.49478030
10.56243944 1.92419539 8.43860888
8.64230444 1.92419539 7.06601867
10.51109119 1.81055136 13.94806901
8.64122164 0.00612876 11.20970001
10.56243944 0.00406039 9.79531399
8.64230444 0.00406039 5.69241124
9.91797961 15.34735027 15.33620134
8.65272785 5.79441689 12.62749987
10.56243944 5.76446539 8.43860888
8.64230444 5.76446539 7.06601867
10.65311651 5.88093080 13.92196157
8.64588864 3.93174185 11.15589586
10.56243944 3.84433039 9.79531399
8.64230444 3.84433039 5.69241124
11.45218269 3.82464287 14.66427541
8.63342113 9.59512765 12.66486775
10.56243944 9.60473539 8.43860888
8.64230444 9.60473539 7.06601867
10.65431175 9.56597401 13.95675257
8.63685648 7.70353922 11.22161404
10.56243944 7.68460039 9.79531399
8.64230444 7.68460039 5.69241124
11.14501854 7.69590369 15.37343361
8.64377357 13.36924916 12.53663641
10.56243944 13.44500539 8.43860888
8.64230444 13.44500539 7.06601867
10.52838884 13.47547102 13.97318467
8.63940135 11.45958580 11.17218172
10.56243944 11.52487039 9.79531399
8.64230444 11.52487039 5.69241124
11.19782716 11.55415030 15.30593800
12.47854722 1.83374767 12.57073522
14.40270944 1.92419539 8.43860888
12.48257444 1.92419539 7.06601867
14.40720133 1.95922173 13.94682230
12.48279042 0.00477852 11.11440025
14.40270944 0.00406039 9.79531399
12.48257444 0.00406039 5.69241124
15.17116728 0.00422860 15.00548129
12.48120484 5.74962705 12.41369044
14.40270944 5.76446539 8.43860888
12.48257444 5.76446539 7.06601867
14.33090453 5.66949306 13.91251529
12.48804836 3.76708766 11.16287376
14.40270944 3.84433039 9.79531399
12.48257444 3.84433039 5.69241124
13.70144234 3.82014745 15.21843914
12.45311388 9.66322977 12.42837535
14.40270944 9.60473539 8.43860888
12.48257444 9.60473539 7.06601867
14.32224564 9.67438606 13.93717846
12.48214740 7.69997684 11.10764162
14.40270944 7.68460039 9.79531399
12.48257444 7.68460039 5.69241124
13.36346725 7.65672265 14.63206168
12.45823342 13.54528068 12.57079488
14.40270944 13.44500539 8.43860888
12.48257444 13.44500539 7.06601867
14.41455007 13.42051983 13.92775179
12.47720973 11.62201310 11.15670698
14.40270944 11.52487039 9.79531399
12.48257444 11.52487039 5.69241124
13.61984167 11.62392970 15.38387000
11.18107007 11.54638866 18.15330344
11.79841144 10.20355484 18.56136718
9.67115117 11.45688256 18.28638997
13.43257183 11.95628525 17.16225563
11.51982812 12.43944206 19.35618756
--------------------------------------------------------------------------------------------------------
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 170288. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12477. 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 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 0.1917: real time 0.2121
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.7525: real time 2.7650
SETDIJ: cpu time 0.0870: real time 0.1180
EDDAV: cpu time 15.5388: real time 31.7281
DOS: cpu time 0.0142: real time 0.0431
--------------------------------------------
LOOP: cpu time 17.4020: real time 34.6638
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1525979E+04 (-0.1224287E+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 = 25641.74362546
-Hartree energ DENC = -38213.93799949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.93348754
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.02339408
eigenvalues EBANDS = -416.64932553
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1525.97936522 eV
energy without entropy = 1526.00275930 energy(sigma->0) = 1525.98716324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 10.8735: real time 16.6153
DOS: cpu time 0.0046: real time 0.0082
--------------------------------------------
LOOP: cpu time 10.8903: real time 16.6362
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2022016E+04 (-0.1937813E+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 = 25641.74362546
-Hartree energ DENC = -38213.93799949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.93348754
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03702807
eigenvalues EBANDS = -2438.72600545
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.03689255 eV
energy without entropy = -496.07392062 energy(sigma->0) = -496.04923524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 15.9770: real time 38.4926
DOS: cpu time 0.0041: real time 0.0259
--------------------------------------------
LOOP: cpu time 15.9820: real time 38.5193
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1683882E+03 (-0.1637162E+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 = 25641.74362546
-Hartree energ DENC = -38213.93799949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.93348754
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25327765
eigenvalues EBANDS = -2606.82393778
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.42513060 eV
energy without entropy = -664.17185295 energy(sigma->0) = -664.34070472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.4708: real time 32.7665
DOS: cpu time 0.0064: real time 0.0213
--------------------------------------------
LOOP: cpu time 14.4778: real time 32.7884
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8803240E+01 (-0.8720161E+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 = 25641.74362546
-Hartree energ DENC = -38213.93799949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.93348754
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24922427
eigenvalues EBANDS = -2615.63123143
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.22837087 eV
energy without entropy = -672.97914660 energy(sigma->0) = -673.14529612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 9.6176: real time 25.7674
DOS: cpu time 0.0044: real time 0.0157
CHARGE: cpu time 0.1787: real time 3.3131
MIXING: cpu time 0.0552: real time 0.0569
--------------------------------------------
LOOP: cpu time 9.8568: real time 29.1542
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2374834E+00 (-0.2368298E+00)
number of electron 519.9999916 magnetization
augmentation part -30.8041672 magnetization
Broyden mixing:
rms(total) = 0.40792E+01 rms(broyden)= 0.40790E+01
rms(prec ) = 0.42595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38213.93799949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.93348754
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25025476
eigenvalues EBANDS = -2615.86768436
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.46585429 eV
energy without entropy = -673.21559953 energy(sigma->0) = -673.38243604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0534: real time 1.4149
SETDIJ: cpu time 0.0955: real time 0.0964
EDDAV: cpu time 21.5916: real time 35.2277
DOS: cpu time 0.0045: real time 0.0122
CHARGE: cpu time 0.2477: real time 2.6942
MIXING: cpu time 0.1057: real time 0.2136
--------------------------------------------
LOOP: cpu time 23.0996: real time 39.6601
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1304893E+02 (-0.2005533E+01)
number of electron 519.9999913 magnetization
augmentation part -30.4175127 magnetization
Broyden mixing:
rms(total) = 0.24194E+01 rms(broyden)= 0.24194E+01
rms(prec ) = 0.24970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3324
2.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38462.45289981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.66071721
PAW double counting = 25018.55979068 -22755.24340106
entropy T*S EENTRO = -0.07209007
eigenvalues EBANDS = -2362.57333060
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.41692049 eV
energy without entropy = -660.34483042 energy(sigma->0) = -660.39289047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.8390: real time 3.8976
SETDIJ: cpu time 0.2249: real time 0.4758
EDDAV: cpu time 9.2079: real time 20.7476
DOS: cpu time 0.0019: real time 0.0046
CHARGE: cpu time 0.1314: real time 1.0337
MIXING: cpu time 0.0298: real time 0.0948
--------------------------------------------
LOOP: cpu time 11.4357: real time 26.2550
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3201608E+01 (-0.1597632E+01)
number of electron 519.9999920 magnetization
augmentation part -30.0864941 magnetization
Broyden mixing:
rms(total) = 0.60914E+00 rms(broyden)= 0.60908E+00
rms(prec ) = 0.88164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
0.6926 2.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38646.01434426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.71993224
PAW double counting = 52371.45398222 -50115.04485676
entropy T*S EENTRO = -0.13195236
eigenvalues EBANDS = -2189.78393645
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21531227 eV
energy without entropy = -657.08335991 energy(sigma->0) = -657.17132815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.3814: real time 2.1634
SETDIJ: cpu time 0.2956: real time 0.6162
EDDAV: cpu time 10.6132: real time 24.0848
DOS: cpu time 0.0782: real time 0.1099
CHARGE: cpu time 0.4021: real time 3.1039
MIXING: cpu time 0.3488: real time 0.8385
--------------------------------------------
LOOP: cpu time 13.1237: real time 30.9418
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2396434E+00 (-0.7193670E+00)
number of electron 519.9999905 magnetization
augmentation part -30.0306252 magnetization
Broyden mixing:
rms(total) = 0.37054E+00 rms(broyden)= 0.37043E+00
rms(prec ) = 0.53323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.4715 0.7950 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38675.95291298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1177.27035141
PAW double counting = 56289.54107051 -54033.38995861
entropy T*S EENTRO = -0.02198760
eigenvalues EBANDS = -2161.90725633
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.97566884 eV
energy without entropy = -656.95368124 energy(sigma->0) = -656.96833964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.5886: real time 6.0675
SETDIJ: cpu time 0.0952: real time 0.4547
EDDAV: cpu time 9.1290: real time 25.7933
DOS: cpu time 0.0055: real time 0.0120
CHARGE: cpu time 0.2171: real time 3.1325
MIXING: cpu time 0.1442: real time 0.1451
--------------------------------------------
LOOP: cpu time 11.1807: real time 35.6076
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2626121E+00 (-0.2135793E+00)
number of electron 519.9999909 magnetization
augmentation part -30.0299482 magnetization
Broyden mixing:
rms(total) = 0.22888E+00 rms(broyden)= 0.22883E+00
rms(prec ) = 0.31357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.4622 0.8447 0.8447 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38677.57710797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.38020401
PAW double counting = 57781.66886003 -55525.29351791
entropy T*S EENTRO = -0.05976785
eigenvalues EBANDS = -2161.09704658
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.71305670 eV
energy without entropy = -656.65328886 energy(sigma->0) = -656.69313409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.3091: real time 1.3499
SETDIJ: cpu time 0.0689: real time 0.0885
EDDAV: cpu time 16.0985: real time 34.5746
DOS: cpu time 0.0017: real time 0.0871
CHARGE: cpu time 0.5552: real time 1.8728
MIXING: cpu time 0.1466: real time 0.5635
--------------------------------------------
LOOP: cpu time 18.1815: real time 38.5378
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5071101E-01 (-0.8207907E-01)
number of electron 519.9999911 magnetization
augmentation part -30.0356554 magnetization
Broyden mixing:
rms(total) = 0.16809E+00 rms(broyden)= 0.16806E+00
rms(prec ) = 0.22496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.3980 1.2309 1.2309 0.4749 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38680.43264516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.27462238
PAW double counting = 57930.15108390 -55673.57771267
entropy T*S EENTRO = -0.06847365
eigenvalues EBANDS = -2158.48570330
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.66234569 eV
energy without entropy = -656.59387204 energy(sigma->0) = -656.63952114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.3628: real time 3.8131
SETDIJ: cpu time 0.0546: real time 0.2429
EDDAV: cpu time 12.4674: real time 24.1104
DOS: cpu time 0.0070: real time 0.0145
CHARGE: cpu time 0.2325: real time 1.7793
MIXING: cpu time 0.0511: real time 0.1474
--------------------------------------------
LOOP: cpu time 14.1834: real time 30.1332
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2208998E-01 (-0.3228002E-01)
number of electron 519.9999911 magnetization
augmentation part -30.0493762 magnetization
Broyden mixing:
rms(total) = 0.10174E+00 rms(broyden)= 0.10173E+00
rms(prec ) = 0.13470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
2.2998 1.4201 1.4201 0.6855 0.4494 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38689.86214909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.28179656
PAW double counting = 57748.46842105 -55491.53141125
entropy T*S EENTRO = -0.07529720
eigenvalues EBANDS = -2149.38375023
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.64025571 eV
energy without entropy = -656.56495851 energy(sigma->0) = -656.61515664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.8963: real time 2.6117
SETDIJ: cpu time 0.0632: real time 0.2121
EDDAV: cpu time 14.9974: real time 25.3145
DOS: cpu time 0.0096: real time 0.0222
CHARGE: cpu time 0.1169: real time 1.5348
MIXING: cpu time 0.0737: real time 0.3087
--------------------------------------------
LOOP: cpu time 16.1611: real time 30.0112
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6398921E-02 (-0.1245113E-01)
number of electron 519.9999911 magnetization
augmentation part -30.0580046 magnetization
Broyden mixing:
rms(total) = 0.66067E-01 rms(broyden)= 0.66054E-01
rms(prec ) = 0.86481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
1.9091 1.9091 1.6643 0.9054 0.4390 0.4390 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38695.85644851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.24760484
PAW double counting = 57546.83301938 -55289.71241949
entropy T*S EENTRO = -0.07856023
eigenvalues EBANDS = -2143.59757067
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.63385679 eV
energy without entropy = -656.55529656 energy(sigma->0) = -656.60767004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.8022: real time 2.9071
SETDIJ: cpu time 0.0702: real time 0.4026
EDDAV: cpu time 18.6444: real time 37.4054
DOS: cpu time 0.0022: real time 0.0302
CHARGE: cpu time 0.2723: real time 3.3805
MIXING: cpu time 0.0697: real time 0.0698
--------------------------------------------
LOOP: cpu time 20.8669: real time 44.2089
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1275035E-02 (-0.4980106E-02)
number of electron 519.9999911 magnetization
augmentation part -30.0625292 magnetization
Broyden mixing:
rms(total) = 0.44803E-01 rms(broyden)= 0.44797E-01
rms(prec ) = 0.60645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
2.1736 2.1736 1.4318 0.8320 0.6990 0.5170 0.3619 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38700.74658175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.15319863
PAW double counting = 57342.78014411 -55085.54643492
entropy T*S EENTRO = -0.08124212
eigenvalues EBANDS = -2138.91099602
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.63258175 eV
energy without entropy = -656.55133964 energy(sigma->0) = -656.60550105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.0745: real time 1.0744
SETDIJ: cpu time 0.0695: real time 0.1017
EDDAV: cpu time 12.1170: real time 20.1965
DOS: cpu time 0.0019: real time 0.0029
CHARGE: cpu time 0.2331: real time 1.2846
MIXING: cpu time 0.0897: real time 0.2287
--------------------------------------------
LOOP: cpu time 13.5864: real time 22.8895
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3967099E-03 (-0.2244930E-02)
number of electron 519.9999911 magnetization
augmentation part -30.0641570 magnetization
Broyden mixing:
rms(total) = 0.36050E-01 rms(broyden)= 0.36045E-01
rms(prec ) = 0.52661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.3111 2.3111 1.3944 1.0092 1.0092 0.4821 0.4304 0.2875 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25641.74362546
-Hartree energ DENC = -38704.69386483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.04170551
PAW double counting = 57253.09769172 -54995.82700238
entropy T*S EENTRO = -0.07877436
eigenvalues EBANDS = -2135.11425725
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.63218504 eV
energy without entropy = -656.55341069 energy(sigma->0) = -656.60592692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 4.6966: real time 5.2639
SETDIJ: cpu time 0.5578: real time 0.5696