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 0.603- 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 2.34 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 0.140 0.003 0.718- 104 2.28 28 2.33 4 2.34
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 2.35 12 2.37 4 2.38
17 0.061 0.624 0.605- 29 2.37 21 2.37 20 2.38 116 2.41
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.340- 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 2.34 28 2.36 124 2.39 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.340- 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 2.38
29 0.063 0.745 0.535- 25 2.34 30 2.34 126 2.35 17 2.37
30 0.188 0.750 0.470- 29 2.34 26 2.35 18 2.35 61 2.36
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 0.532- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.274- 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 0.668- 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 2.35
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 0.431 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 0.601- 37 2.33 60 2.36 28 2.38 61 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 0.535- 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 0.132 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 0.685 0.120 0.669- 80 2.35 65 2.36 72 2.37 97 2.40
69 0.563 0.001 0.538- 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 0.734- 40 2.32 68 2.37 92 2.39
73 0.564 0.377 0.606- 85 2.37 77 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 2.33 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 0.750 0.249 0.704- 76 2.33 68 2.35 112 2.35
81 0.563 0.625 0.608- 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 0.695 0.624 0.670- 113 2.36 88 2.39 81 2.41 96 2.43
85 0.563 0.502 0.539- 73 2.37 81 2.38 54 2.40 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 0.274- 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 0.602- 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 2.41
93 0.562 0.746 0.536- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.470- 125 2.35 90 2.35 82 2.35 93 2.37
95 0.563 0.750 0.274- 83 2.36 91 2.36
96 0.732 0.751 0.734- 128 2.40 129 2.40 92 2.41 84 2.43
97 0.813 0.120 0.603- 101 2.33 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.340- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.936 0.132 0.670- 104 2.34 97 2.37 112 2.38 1 2.39
101 0.813 0.001 0.533- 70 2.33 121 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 0.992 0.001 0.710- 8 2.28 124 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 0.669- 120 2.32 112 2.37 105 2.39 9 2.39
109 0.813 0.246 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 0.896 0.249 0.738- 80 2.35 108 2.37 100 2.38
113 0.811 0.629 0.596- 125 2.34 117 2.35 84 2.36 116 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 0.630 0.669- 120 2.34 128 2.38 113 2.39 17 2.41
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 2.34
121 0.811 0.882 0.603- 101 2.33 124 2.38 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 2.38 25 2.39
125 0.812 0.756 0.535- 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 0.753 0.731- 132 1.51 124 2.36 116 2.38 96 2.40
129 0.708 0.747 0.847- 131 1.49 130 1.51 133 1.51 96 2.40
130 0.751 0.667 0.875- 129 1.51
131 0.612 0.742 0.861- 129 1.49
132 0.907 0.760 0.802- 128 1.51
133 0.741 0.820 0.889- 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)
0.063255340 0.130829540 0.603275750
0.187651900 0.125363460 0.405316970
0.062651900 0.125363460 0.339522920
0.189577960 0.131817600 0.669924380
0.062616220 0.000929140 0.538810190
0.187651900 0.000363460 0.470349580
0.062651900 0.000363460 0.273680110
0.140182010 0.003086680 0.717983470
0.063257010 0.374313210 0.607159150
0.187651900 0.375363460 0.405316970
0.062651900 0.375363460 0.339522920
0.193618900 0.366201820 0.669677740
0.062724290 0.253868810 0.535837820
0.187651900 0.250363460 0.470349580
0.062651900 0.250363460 0.273680110
0.229356990 0.248878830 0.738632960
0.061397050 0.624100260 0.604681110
0.187651900 0.625363460 0.405316970
0.062651900 0.625363460 0.339522920
0.191526650 0.623753400 0.666269250
0.062529970 0.498300970 0.538902920
0.187651900 0.500363460 0.470349580
0.062651900 0.500363460 0.273680110
0.256921240 0.496166030 0.701991820
0.061617300 0.868809650 0.600309490
0.187651900 0.875363460 0.405316970
0.062651900 0.875363460 0.339522920
0.185913900 0.876643770 0.666540740
0.062766930 0.745436110 0.534885250
0.187651900 0.750363460 0.470349580
0.062651900 0.750363460 0.273680110
0.256279090 0.750790820 0.703134120
0.311626190 0.119852180 0.601274800
0.437651900 0.125363460 0.405316970
0.312651900 0.125363460 0.339522920
0.439163840 0.125807070 0.665180280
0.312402730 0.000988500 0.532455970
0.437651900 0.000363460 0.470349580
0.312651900 0.000363460 0.273680110
0.500235480 0.997279690 0.705261700
0.313369300 0.374820890 0.596635630
0.437651900 0.375363460 0.405316970
0.312651900 0.375363460 0.339522920
0.433996650 0.383832080 0.668460050
0.312185220 0.246531850 0.535516630
0.437651900 0.250363460 0.470349580
0.312651900 0.250363460 0.273680110
0.374582190 0.253540700 0.704055420
0.316116230 0.626756760 0.596034810
0.437651900 0.625363460 0.405316970
0.312651900 0.625363460 0.339522920
0.431488250 0.624527320 0.670262960
0.312943270 0.500663310 0.532903380
0.437651900 0.500363460 0.470349580
0.312651900 0.500363460 0.273680110
0.401004710 0.502155070 0.737165300
0.313368100 0.881747830 0.601378300
0.437651900 0.875363460 0.405316970
0.312651900 0.875363460 0.339522920
0.435998740 0.868151480 0.669035490
0.312876390 0.754935180 0.535410600
0.437651900 0.750363460 0.470349580
0.312651900 0.750363460 0.273680110
0.401265370 0.748223440 0.735511530
0.564551570 0.132403890 0.599903870
0.687651900 0.125363460 0.405316970
0.562651900 0.125363460 0.339522920
0.685355630 0.119661430 0.669073280
0.562902340 0.000546450 0.538492620
0.687651900 0.000363460 0.470349580
0.562651900 0.000363460 0.273680110
0.646083460 0.999250180 0.733603050
0.563947220 0.377269460 0.606325240
0.687651900 0.375363460 0.405316970
0.562651900 0.375363460 0.339522920
0.694260120 0.382080280 0.668517290
0.562928030 0.256251200 0.535601670
0.687651900 0.250363460 0.470349580
0.562651900 0.250363460 0.273680110
0.750048500 0.249358100 0.704401860
0.562934280 0.625215560 0.608433180
0.687651900 0.625363460 0.405316970
0.562651900 0.625363460 0.339522920
0.695463230 0.623622390 0.670293080
0.562628030 0.501835060 0.539039090
0.687651900 0.500363460 0.470349580
0.562651900 0.500363460 0.273680110
0.727038150 0.501037090 0.736973450
0.563259470 0.870140250 0.602420580
0.687651900 0.875363460 0.405316970
0.562651900 0.875363460 0.339522920
0.686992260 0.875560960 0.671200380
0.562496130 0.746208330 0.536389020
0.687651900 0.750363460 0.470349580
0.562651900 0.750363460 0.273680110
0.731539320 0.751224270 0.733593800
0.812845590 0.120133210 0.602667370
0.937651900 0.125363460 0.405316970
0.812651900 0.125363460 0.339522920
0.936419590 0.132315640 0.669689330
0.812629000 0.001029780 0.533434100
0.937651900 0.000363460 0.470349580
0.812651900 0.000363460 0.273680110
0.991877750 0.001058870 0.709663020
0.813514270 0.374996540 0.596217450
0.937651900 0.375363460 0.405316970
0.812651900 0.375363460 0.339522920
0.932688790 0.367091580 0.669270440
0.812937860 0.246365030 0.535804130
0.937651900 0.250363460 0.470349580
0.812651900 0.250363460 0.273680110
0.895853950 0.249407440 0.737771920
0.811298210 0.628652100 0.596326920
0.937651900 0.625363460 0.405316970
0.812651900 0.625363460 0.339522920
0.931613080 0.630088410 0.669170120
0.812686140 0.501542890 0.533327790
0.937651900 0.500363460 0.470349580
0.812651900 0.500363460 0.273680110
0.871599140 0.497832770 0.702739270
0.810917510 0.882039340 0.602517910
0.937651900 0.875363460 0.405316970
0.812651900 0.875363460 0.339522920
0.936503930 0.870562540 0.668394970
0.812255360 0.756361880 0.535404370
0.937651900 0.750363460 0.470349580
0.812651900 0.750363460 0.273680110
0.887602680 0.752500410 0.731222390
0.707505040 0.746935740 0.847319140
0.750954440 0.667467520 0.875067530
0.612089470 0.742302390 0.860872600
0.907399460 0.759809710 0.802085850
0.741015720 0.820119240 0.889002520
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
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67 67
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81 81
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90 90
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96 96
97 97
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100 100
101 101
102 102
103 103
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105 105
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110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
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119 119
120 120
121 121
122 122
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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)
0.06325534 0.13082954 0.60327575
0.18765190 0.12536346 0.40531697
0.06265190 0.12536346 0.33952292
0.18957796 0.13181760 0.66992438
0.06261622 0.00092914 0.53881019
0.18765190 0.00036346 0.47034958
0.06265190 0.00036346 0.27368011
0.14018201 0.00308668 0.71798347
0.06325701 0.37431321 0.60715915
0.18765190 0.37536346 0.40531697
0.06265190 0.37536346 0.33952292
0.19361890 0.36620182 0.66967774
0.06272429 0.25386881 0.53583782
0.18765190 0.25036346 0.47034958
0.06265190 0.25036346 0.27368011
0.22935699 0.24887883 0.73863296
0.06139705 0.62410026 0.60468111
0.18765190 0.62536346 0.40531697
0.06265190 0.62536346 0.33952292
0.19152665 0.62375340 0.66626925
0.06252997 0.49830097 0.53890292
0.18765190 0.50036346 0.47034958
0.06265190 0.50036346 0.27368011
0.25692124 0.49616603 0.70199182
0.06161730 0.86880965 0.60030949
0.18765190 0.87536346 0.40531697
0.06265190 0.87536346 0.33952292
0.18591390 0.87664377 0.66654074
0.06276693 0.74543611 0.53488525
0.18765190 0.75036346 0.47034958
0.06265190 0.75036346 0.27368011
0.25627909 0.75079082 0.70313412
0.31162619 0.11985218 0.60127480
0.43765190 0.12536346 0.40531697
0.31265190 0.12536346 0.33952292
0.43916384 0.12580707 0.66518028
0.31240273 0.00098850 0.53245597
0.43765190 0.00036346 0.47034958
0.31265190 0.00036346 0.27368011
0.50023548 0.99727969 0.70526170
0.31336930 0.37482089 0.59663563
0.43765190 0.37536346 0.40531697
0.31265190 0.37536346 0.33952292
0.43399665 0.38383208 0.66846005
0.31218522 0.24653185 0.53551663
0.43765190 0.25036346 0.47034958
0.31265190 0.25036346 0.27368011
0.37458219 0.25354070 0.70405542
0.31611623 0.62675676 0.59603481
0.43765190 0.62536346 0.40531697
0.31265190 0.62536346 0.33952292
0.43148825 0.62452732 0.67026296
0.31294327 0.50066331 0.53290338
0.43765190 0.50036346 0.47034958
0.31265190 0.50036346 0.27368011
0.40100471 0.50215507 0.73716530
0.31336810 0.88174783 0.60137830
0.43765190 0.87536346 0.40531697
0.31265190 0.87536346 0.33952292
0.43599874 0.86815148 0.66903549
0.31287639 0.75493518 0.53541060
0.43765190 0.75036346 0.47034958
0.31265190 0.75036346 0.27368011
0.40126537 0.74822344 0.73551153
0.56455157 0.13240389 0.59990387
0.68765190 0.12536346 0.40531697
0.56265190 0.12536346 0.33952292
0.68535563 0.11966143 0.66907328
0.56290234 0.00054645 0.53849262
0.68765190 0.00036346 0.47034958
0.56265190 0.00036346 0.27368011
0.64608346 0.99925018 0.73360305
0.56394722 0.37726946 0.60632524
0.68765190 0.37536346 0.40531697
0.56265190 0.37536346 0.33952292
0.69426012 0.38208028 0.66851729
0.56292803 0.25625120 0.53560167
0.68765190 0.25036346 0.47034958
0.56265190 0.25036346 0.27368011
0.75004850 0.24935810 0.70440186
0.56293428 0.62521556 0.60843318
0.68765190 0.62536346 0.40531697
0.56265190 0.62536346 0.33952292
0.69546323 0.62362239 0.67029308
0.56262803 0.50183506 0.53903909
0.68765190 0.50036346 0.47034958
0.56265190 0.50036346 0.27368011
0.72703815 0.50103709 0.73697345
0.56325947 0.87014025 0.60242058
0.68765190 0.87536346 0.40531697
0.56265190 0.87536346 0.33952292
0.68699226 0.87556096 0.67120038
0.56249613 0.74620833 0.53638902
0.68765190 0.75036346 0.47034958
0.56265190 0.75036346 0.27368011
0.73153932 0.75122427 0.73359380
0.81284559 0.12013321 0.60266737
0.93765190 0.12536346 0.40531697
0.81265190 0.12536346 0.33952292
0.93641959 0.13231564 0.66968933
0.81262900 0.00102978 0.53343410
0.93765190 0.00036346 0.47034958
0.81265190 0.00036346 0.27368011
0.99187775 0.00105887 0.70966302
0.81351427 0.37499654 0.59621745
0.93765190 0.37536346 0.40531697
0.81265190 0.37536346 0.33952292
0.93268879 0.36709158 0.66927044
0.81293786 0.24636503 0.53580413
0.93765190 0.25036346 0.47034958
0.81265190 0.25036346 0.27368011
0.89585395 0.24940744 0.73777192
0.81129821 0.62865210 0.59632692
0.93765190 0.62536346 0.40531697
0.81265190 0.62536346 0.33952292
0.93161308 0.63008841 0.66917012
0.81268614 0.50154289 0.53332779
0.93765190 0.50036346 0.47034958
0.81265190 0.50036346 0.27368011
0.87159914 0.49783277 0.70273927
0.81091751 0.88203934 0.60251791
0.93765190 0.87536346 0.40531697
0.81265190 0.87536346 0.33952292
0.93650393 0.87056254 0.66839497
0.81225536 0.75636188 0.53540437
0.93765190 0.75036346 0.47034958
0.81265190 0.75036346 0.27368011
0.88760268 0.75250041 0.73122239
0.70750504 0.74693574 0.84731914
0.75095444 0.66746752 0.87506753
0.61208947 0.74230239 0.86087260
0.90739946 0.75980971 0.80208585
0.74101572 0.82011924 0.88900252
position of ions in cartesian coordinates (Angst):
0.97167034 2.00968303 12.58549043
2.88253585 1.92571814 8.45569020
0.96240085 1.92571814 7.08310000
2.91212221 2.02486070 13.97590882
0.96185276 0.01427259 11.24061508
2.88253585 0.00558314 9.81239531
0.96240085 0.00558314 5.70949256
2.15334707 0.04741474 14.97851371
0.97169599 5.74985516 12.66650561
2.88253585 5.76598814 8.45569020
0.96240085 5.76598814 7.08310000
2.97419541 5.62525545 13.97076344
0.96351284 3.89969910 11.17860573
2.88253585 3.84585314 9.81239531
0.96240085 3.84585314 5.70949256
3.52317107 3.82304762 15.40930172
0.94312500 9.58685402 12.61480894
2.88253585 9.60625814 8.45569020
0.96240085 9.60625814 7.08310000
2.94205619 9.58152588 13.89965579
0.96052787 7.65444106 11.24254960
2.88253585 7.68612314 9.81239531
0.96240085 7.68612314 5.70949256
3.94658772 7.62164608 14.64489719
0.94650827 13.34585454 12.52360856
2.88253585 13.44652814 8.45569020
0.96240085 13.44652814 7.08310000
2.85583829 13.46619508 13.90531959
0.96416783 11.45070372 11.15873329
2.88253585 11.52639314 9.81239531
0.96240085 11.52639314 5.70949256
3.93672360 11.53295785 14.66872776
4.78691483 1.84105893 12.54374678
6.72280585 1.92571814 8.45569020
4.80267085 1.92571814 7.08310000
6.74603088 1.93253247 13.87693779
4.79884333 0.01518443 11.10805385
6.72280585 0.00558314 9.81239531
4.80267085 0.00558314 5.70949256
7.68415723 15.31929310 14.71311316
4.81369089 5.75765368 12.44696478
6.72280585 5.76598814 8.45569020
4.80267085 5.76598814 7.08310000
6.66665726 5.89607529 13.94536009
4.79550214 3.78699547 11.17190509
6.72280585 3.84585314 9.81239531
4.80267085 3.84585314 5.70949256
5.75398699 3.89465898 14.68794785
4.85588670 9.62766073 12.43443052
6.72280585 9.60625814 8.45569020
4.80267085 9.60625814 7.08310000
6.62812553 9.59341412 13.98297225
4.80714661 7.69072916 11.11738768
6.72280585 7.68612314 9.81239531
4.80267085 7.68612314 5.70949256
6.15986543 7.71364420 15.37868352
4.81367245 13.54459896 12.54590598
6.72280585 13.44652814 8.45569020
4.80267085 13.44652814 7.08310000
6.69741153 13.33574434 13.95736487
4.80611926 11.59661969 11.16969310
6.72280585 11.52639314 9.81239531
4.80267085 11.52639314 5.70949256
6.16386945 11.49352012 15.34418270
8.67212183 2.03386675 12.51514654
10.56307585 1.92571814 8.45569020
8.64294085 1.92571814 7.08310000
10.52780266 1.83812880 13.95815324
8.64678788 0.00839406 11.23398996
10.56307585 0.00558314 9.81239531
8.64294085 0.00558314 5.70949256
9.92453972 15.34956195 15.30436814
8.66283836 5.79526636 12.64910865
10.56307585 5.76598814 8.45569020
8.64294085 5.76598814 7.08310000
10.66458524 5.86916575 13.94655422
8.64718250 3.93629518 11.17367919
10.56307585 3.84585314 9.81239531
8.64294085 3.84585314 5.70949256
11.52155501 3.83040972 14.69517525
8.64727851 9.60398623 12.69308433
10.56307585 9.60625814 8.45569020
8.64294085 9.60625814 7.08310000
10.68306631 9.57951342 13.98360061
8.64257418 7.70872850 11.24539037
10.56307585 7.68612314 9.81239531
8.64294085 7.68612314 5.70949256
11.16809119 7.69647082 15.37468116
8.65227378 13.36629399 12.56764995
10.56307585 13.44652814 8.45569020
8.64294085 13.44652814 7.08310000
10.55294307 13.44956195 14.00252863
8.64054805 11.46256585 11.19010482
10.56307585 11.52639314 9.81239531
8.64294085 11.52639314 5.70949256
11.23723402 11.53961611 15.30417517
12.48618614 1.84537585 12.57279846
14.40334585 1.92571814 8.45569020
12.48321085 1.92571814 7.08310000
14.38441624 2.03251113 13.97100523
12.48285908 0.01581853 11.12845952
14.40334585 0.00558314 9.81239531
12.48321085 0.00558314 5.70949256
15.23631347 0.01626539 14.80493315
12.49645778 5.76035185 12.43824074
14.40334585 5.76598814 8.45569020
12.48321085 5.76598814 7.08310000
14.32710712 5.63892313 13.96226638
12.48760350 3.78443294 11.17790290
14.40334585 3.84585314 9.81239531
12.48321085 3.84585314 5.70949256
13.76128419 3.83116764 15.39133877
12.46241671 9.65677520 12.44052450
14.40334585 9.60625814 8.45569020
12.48321085 9.60625814 7.08310000
14.31058305 9.67883847 13.96017351
12.48373681 7.70424046 11.12624169
14.40334585 7.68612314 9.81239531
12.48321085 7.68612314 5.70949256
13.38870412 7.64724901 14.66049043
12.45656874 13.54907686 12.56968044
14.40334585 13.44652814 8.45569020
12.48321085 13.44652814 7.08310000
14.38571179 13.37278082 13.94400239
12.47711957 11.61853535 11.16956313
14.40334585 11.52639314 9.81239531
12.48321085 11.52639314 5.70949256
13.63453578 11.55921900 15.25470300
10.86804152 11.47373966 17.67670411
11.53547123 10.25302197 18.25558881
9.40235532 11.40256640 17.95945531
13.93863570 11.67149774 16.73305084
11.38280176 12.59791726 18.54629945
--------------------------------------------------------------------------------------------------------
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 170274. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12463. 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 1589
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 0.0303: real time 0.0308
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.1511: real time 1.1620
SETDIJ: cpu time 0.2239: real time 0.2240
EDDAV: cpu time 9.5316: real time 20.8217
DOS: cpu time 0.0151: real time 0.0294
--------------------------------------------
LOOP: cpu time 10.9246: real time 22.2402
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1531699E+04 (-0.1224970E+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 = 25873.28610095
-Hartree energ DENC = -38437.78593062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.21733059
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00504444
eigenvalues EBANDS = -419.36837565
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1531.69945493 eV
energy without entropy = 1531.69441049 energy(sigma->0) = 1531.69777345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 10.8416: real time 24.7427
DOS: cpu time 0.0018: real time 0.0030
--------------------------------------------
LOOP: cpu time 10.8447: real time 24.7478
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2027672E+04 (-0.1945146E+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 = 25873.28610095
-Hartree energ DENC = -38437.78593062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.21733059
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05486038
eigenvalues EBANDS = -2447.08993275
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.97228622 eV
energy without entropy = -496.02714660 energy(sigma->0) = -495.99057302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 15.7512: real time 36.6503
DOS: cpu time 0.0335: real time 0.0873
--------------------------------------------
LOOP: cpu time 15.7854: real time 36.7382
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1704889E+03 (-0.1657673E+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 = 25873.28610095
-Hartree energ DENC = -38437.78593062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.21733059
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26029412
eigenvalues EBANDS = -2617.26364766
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.46115563 eV
energy without entropy = -666.20086151 energy(sigma->0) = -666.37439093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 17.9981: real time 35.9994
DOS: cpu time 0.0206: real time 0.1143
--------------------------------------------
LOOP: cpu time 18.0196: real time 36.1149
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8969584E+01 (-0.8891152E+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 = 25873.28610095
-Hartree energ DENC = -38437.78593062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.21733059
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25295816
eigenvalues EBANDS = -2626.24056810
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.43074012 eV
energy without entropy = -675.17778195 energy(sigma->0) = -675.34642073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 9.8491: real time 25.3263
DOS: cpu time 0.0032: real time 0.0085
CHARGE: cpu time 0.2549: real time 2.5585
MIXING: cpu time 0.0476: real time 0.1038
--------------------------------------------
LOOP: cpu time 10.1557: real time 27.9980
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2350955E+00 (-0.2344756E+00)
number of electron 519.9999997 magnetization
augmentation part -30.8008341 magnetization
Broyden mixing:
rms(total) = 0.40989E+01 rms(broyden)= 0.40986E+01
rms(prec ) = 0.42779E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38437.78593062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.21733059
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25364731
eigenvalues EBANDS = -2626.47497441
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.66583558 eV
energy without entropy = -675.41218827 energy(sigma->0) = -675.58128647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.9447: real time 1.3835
SETDIJ: cpu time 0.0778: real time 0.0986
EDDAV: cpu time 9.1491: real time 15.0638
DOS: cpu time 0.0014: real time 0.0040
CHARGE: cpu time 0.6864: real time 4.4622
MIXING: cpu time 0.1945: real time 0.4245
--------------------------------------------
LOOP: cpu time 11.0555: real time 21.4480
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1305385E+02 (-0.1972362E+01)
number of electron 519.9999990 magnetization
augmentation part -30.4061372 magnetization
Broyden mixing:
rms(total) = 0.24364E+01 rms(broyden)= 0.24364E+01
rms(prec ) = 0.25140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3438
2.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38686.74896297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.77653083
PAW double counting = 25100.81944016 -22837.58680677
entropy T*S EENTRO = -0.05737363
eigenvalues EBANDS = -2372.82995250
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.61198349 eV
energy without entropy = -662.55460985 energy(sigma->0) = -662.59285894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 3.5588: real time 7.3956
SETDIJ: cpu time 0.1180: real time 0.4792
EDDAV: cpu time 9.4038: real time 22.0520
DOS: cpu time 0.0341: real time 0.1209
CHARGE: cpu time 0.2213: real time 2.8746
MIXING: cpu time 0.2123: real time 0.2140
--------------------------------------------
LOOP: cpu time 13.5505: real time 33.1400
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3387220E+01 (-0.1632833E+01)
number of electron 519.9999991 magnetization
augmentation part -30.0681795 magnetization
Broyden mixing:
rms(total) = 0.57583E+00 rms(broyden)= 0.57576E+00
rms(prec ) = 0.82352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
0.7162 2.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38876.50652136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.41541198
PAW double counting = 52977.19712790 -50721.01394649
entropy T*S EENTRO = -0.16674346
eigenvalues EBANDS = -2193.88747083
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.22476315 eV
energy without entropy = -659.05801969 energy(sigma->0) = -659.16918200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.6258: real time 2.2937
SETDIJ: cpu time 0.1476: real time 0.4329
EDDAV: cpu time 8.1732: real time 19.8044
DOS: cpu time 0.0130: real time 0.0450
CHARGE: cpu time 0.1850: real time 2.9710
MIXING: cpu time 0.0904: real time 0.1937
--------------------------------------------
LOOP: cpu time 10.2359: real time 25.7418
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2537715E+00 (-0.6842886E+00)
number of electron 519.9999983 magnetization
augmentation part -30.0118953 magnetization
Broyden mixing:
rms(total) = 0.33467E+00 rms(broyden)= 0.33459E+00
rms(prec ) = 0.46597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
2.4732 0.8019 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38906.69273703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.97606485
PAW double counting = 56888.37305981 -54632.41853177
entropy T*S EENTRO = -0.02588273
eigenvalues EBANDS = -2165.79903820
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.97099170 eV
energy without entropy = -658.94510897 energy(sigma->0) = -658.96236412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 7.5636: real time 8.5976
SETDIJ: cpu time 0.3206: real time 0.3362
EDDAV: cpu time 12.0328: real time 26.2546
DOS: cpu time 0.0061: real time 0.0544
CHARGE: cpu time 0.3049: real time 0.6458
MIXING: cpu time 0.3159: real time 0.3163
--------------------------------------------
LOOP: cpu time 20.5487: real time 36.2143
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2123566E+00 (-0.1507137E+00)
number of electron 519.9999986 magnetization
augmentation part -30.0135134 magnetization
Broyden mixing:
rms(total) = 0.19468E+00 rms(broyden)= 0.19465E+00
rms(prec ) = 0.24279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.4589 0.9721 0.9721 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38906.54233700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.15395345
PAW double counting = 58254.71022720 -55998.48505267
entropy T*S EENTRO = -0.07449508
eigenvalues EBANDS = -2166.78122717
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.75863510 eV
energy without entropy = -658.68414002 energy(sigma->0) = -658.73380340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 3.5298: real time 3.7860
SETDIJ: cpu time 0.3198: real time 0.3358
EDDAV: cpu time 11.7054: real time 17.6716
DOS: cpu time 0.0069: real time 0.0091
CHARGE: cpu time 0.3458: real time 4.5903
MIXING: cpu time 0.0549: real time 0.1461
--------------------------------------------
LOOP: cpu time 15.9668: real time 26.5431
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1453653E-01 (-0.6580101E-01)
number of electron 519.9999986 magnetization
augmentation part -30.0246027 magnetization
Broyden mixing:
rms(total) = 0.16781E+00 rms(broyden)= 0.16778E+00
rms(prec ) = 0.23729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
2.3896 1.2428 1.2428 0.4833 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38912.00421849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.06631098
PAW double counting = 58346.80829247 -56090.34629661
entropy T*S EENTRO = -0.06970222
eigenvalues EBANDS = -2161.66313884
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.77317162 eV
energy without entropy = -658.70346940 energy(sigma->0) = -658.74993755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1884: real time 1.2054
SETDIJ: cpu time 0.2692: real time 0.2732
EDDAV: cpu time 17.4277: real time 39.9096
DOS: cpu time 0.0482: real time 0.1881
CHARGE: cpu time 0.6363: real time 2.1294
MIXING: cpu time 0.1154: real time 0.2579
--------------------------------------------
LOOP: cpu time 19.6924: real time 43.9848
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3564468E-01 (-0.2975877E-01)
number of electron 519.9999985 magnetization
augmentation part -30.0335424 magnetization
Broyden mixing:
rms(total) = 0.99129E-01 rms(broyden)= 0.99109E-01
rms(prec ) = 0.13232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
2.2879 1.4310 1.4310 0.7280 0.4578 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38921.31795871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.09367589
PAW double counting = 58101.04381551 -55844.26649815
entropy T*S EENTRO = -0.07575538
eigenvalues EBANDS = -2152.59565740
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.73752694 eV
energy without entropy = -658.66177156 energy(sigma->0) = -658.71227515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.8573: real time 1.7207
SETDIJ: cpu time 0.0527: real time 0.1054
EDDAV: cpu time 15.3739: real time 19.3130
DOS: cpu time 0.0012: real time 0.0015
CHARGE: cpu time 0.1924: real time 0.7679
MIXING: cpu time 0.1584: real time 0.4041
--------------------------------------------
LOOP: cpu time 16.6482: real time 22.3257
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4264982E-02 (-0.1220760E-01)
number of electron 519.9999986 magnetization
augmentation part -30.0416838 magnetization
Broyden mixing:
rms(total) = 0.66360E-01 rms(broyden)= 0.66347E-01
rms(prec ) = 0.88503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.0037 2.0037 1.5489 0.9673 0.4502 0.4502 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38926.80296215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07390151
PAW double counting = 57874.20341438 -55617.25541016
entropy T*S EENTRO = -0.08292348
eigenvalues EBANDS = -2147.28968210
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.73326196 eV
energy without entropy = -658.65033848 energy(sigma->0) = -658.70562080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 2.8879: real time 3.0835
SETDIJ: cpu time 0.2393: real time 0.2472
EDDAV: cpu time 10.8255: real time 25.0162
DOS: cpu time 0.0257: real time 0.0758
CHARGE: cpu time 0.2970: real time 1.2725
MIXING: cpu time 0.0759: real time 0.2756
--------------------------------------------
LOOP: cpu time 14.3535: real time 29.9729
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2187579E-02 (-0.5062210E-02)
number of electron 519.9999986 magnetization
augmentation part -30.0462262 magnetization
Broyden mixing:
rms(total) = 0.40608E-01 rms(broyden)= 0.40602E-01
rms(prec ) = 0.54346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.2676 2.2676 1.3521 0.8641 0.8641 0.5020 0.3632 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38932.37293550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.96444119
PAW double counting = 57663.42312452 -55406.34468802
entropy T*S EENTRO = -0.08443861
eigenvalues EBANDS = -2141.95589865
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.73107438 eV
energy without entropy = -658.64663577 energy(sigma->0) = -658.70292818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.3617: real time 2.3015
SETDIJ: cpu time 0.1011: real time 0.2106
EDDAV: cpu time 20.2442: real time 35.5781
DOS: cpu time 0.0212: real time 0.0566
CHARGE: cpu time 0.1495: real time 3.3565
MIXING: cpu time 0.0828: real time 0.0838
--------------------------------------------
LOOP: cpu time 21.9653: real time 41.5967
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7847382E-03 (-0.2036383E-02)
number of electron 519.9999986 magnetization
augmentation part -30.0474475 magnetization
Broyden mixing:
rms(total) = 0.29995E-01 rms(broyden)= 0.29990E-01
rms(prec ) = 0.43869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.3595 2.3595 1.4331 1.0694 1.0694 0.4796 0.4796 0.3564 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38937.51113727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.80778723
PAW double counting = 57598.71044941 -55341.59417073
entropy T*S EENTRO = -0.08036396
eigenvalues EBANDS = -2137.01548294
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.73028964 eV
energy without entropy = -658.64992569 energy(sigma->0) = -658.70350166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.9988: real time 1.1599
SETDIJ: cpu time 0.0522: real time 0.0836
EDDAV: cpu time 11.1533: real time 18.3136
DOS: cpu time 0.0155: real time 0.0627
CHARGE: cpu time 0.1543: real time 1.1068
MIXING: cpu time 0.2164: real time 0.4573
--------------------------------------------
LOOP: cpu time 12.5915: real time 21.1848
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.5396202E-03 (-0.1332402E-02)
number of electron 519.9999986 magnetization
augmentation part -30.0467643 magnetization
Broyden mixing:
rms(total) = 0.23084E-01 rms(broyden)= 0.23079E-01
rms(prec ) = 0.36886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.4419 2.4419 1.6495 1.1733 1.1733 0.5462 0.5462 0.3738 0.2823 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25873.28610095
-Hartree energ DENC = -38941.80014950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.67167675
PAW double counting = 57548.31147741 -55291.19035865
entropy T*S EENTRO = -0.08234022
eigenvalues EBANDS = -2132.86490539
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.72975002 eV
energy without entropy = -658.64740981 energy(sigma->0) = -658.70230328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.0618: real time 2.8821
SETDIJ: cpu time 0.1603: real time 0.5129