vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 09:02:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.131 0.604- 13 2.35 4 2.39 100 2.40 5 2.41
2 0.188 0.125 0.406- 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 0.189 0.131 0.670- 8 2.35 33 2.37 16 2.38 1 2.39
5 0.063 0.001 0.539- 102 2.39 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.471- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.274- 3 2.36 27 2.36
8 0.141 0.003 0.720- 104 2.29 28 2.33 4 2.35
9 0.063 0.374 0.608- 13 2.38 21 2.38 108 2.39 12 2.39
10 0.188 0.375 0.406- 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 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.471- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.274- 3 2.36 11 2.36
16 0.229 0.249 0.739- 48 2.34 12 2.37 4 2.38
17 0.062 0.624 0.605- 29 2.36 21 2.37 20 2.38 116 2.38
18 0.188 0.625 0.406- 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 0.191 0.624 0.667- 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 0.471- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.063 0.500 0.274- 11 2.36 19 2.36
24 0.257 0.496 0.702- 12 2.32 20 2.32 56 2.33
25 0.062 0.869 0.600- 29 2.33 28 2.36 124 2.38 5 2.40
26 0.188 0.875 0.406- 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 2.35 25 2.36 57 2.39
29 0.063 0.745 0.535- 25 2.33 30 2.34 126 2.35 17 2.36
30 0.188 0.750 0.471- 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 0.704- 20 2.32 64 2.33 28 2.35
33 0.312 0.120 0.602- 37 2.32 4 2.37 36 2.37 45 2.38
34 0.438 0.125 0.406- 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 0.666- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.533- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.471- 37 2.32 34 2.35 58 2.35 69 2.40
39 0.313 0.000 0.274- 35 2.36 59 2.36
40 0.500 0.997 0.706- 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 0.406- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.340- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.669- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.247 0.536- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.471- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.274- 35 2.36 43 2.36
48 0.375 0.254 0.705- 44 2.32 36 2.34 16 2.34
49 0.316 0.627 0.596- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.406- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.340- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.625 0.671- 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 0.471- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.274- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.602- 37 2.33 60 2.36 61 2.39 28 2.39
58 0.438 0.875 0.406- 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 0.670- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.536- 49 2.34 62 2.35 30 2.36 57 2.39
62 0.438 0.750 0.471- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.274- 51 2.36 59 2.36
64 0.401 0.748 0.736- 32 2.33 60 2.37 52 2.38
65 0.565 0.133 0.600- 77 2.33 68 2.36 36 2.36 69 2.40
66 0.688 0.125 0.406- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.340- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.686 0.120 0.669- 80 2.35 65 2.36 72 2.37 97 2.40
69 0.563 0.001 0.539- 70 2.39 38 2.40 65 2.40 89 2.41
70 0.688 0.000 0.471- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.274- 67 2.36 91 2.36
72 0.646 0.999 0.733- 40 2.32 68 2.37 92 2.38
73 0.564 0.377 0.607- 77 2.37 85 2.37 44 2.38 76 2.39
74 0.688 0.375 0.406- 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 0.695 0.382 0.669- 80 2.34 88 2.37 105 2.38 73 2.39
77 0.563 0.256 0.536- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.471- 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 0.752 0.250 0.705- 76 2.34 68 2.35 112 2.36
81 0.563 0.625 0.609- 85 2.38 93 2.39 52 2.40 84 2.40
82 0.688 0.625 0.406- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.340- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.696 0.623 0.670- 113 2.35 96 2.39 88 2.39 81 2.40
85 0.563 0.502 0.539- 73 2.37 81 2.38 86 2.40 54 2.40
86 0.688 0.500 0.471- 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 0.728 0.501 0.737- 120 2.33 76 2.37 84 2.39
89 0.563 0.870 0.603- 93 2.35 92 2.38 60 2.40 69 2.41
90 0.688 0.875 0.406- 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 2.38 96 2.38
93 0.563 0.746 0.537- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.471- 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 0.750 0.730- 129 2.37 92 2.38 84 2.39 128 2.41
97 0.813 0.121 0.603- 101 2.33 100 2.36 109 2.39 68 2.40
98 0.938 0.125 0.406- 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 0.134 0.670- 104 2.34 97 2.36 112 2.38 1 2.40
101 0.813 0.001 0.534- 121 2.32 70 2.33 102 2.33 97 2.33
102 0.938 0.000 0.471- 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 0.994 0.002 0.706- 8 2.29 124 2.34 100 2.34
105 0.814 0.375 0.597- 109 2.34 117 2.35 76 2.38 108 2.39
106 0.938 0.375 0.406- 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 0.366 0.670- 120 2.32 112 2.38 105 2.39 9 2.39
109 0.813 0.247 0.536- 105 2.34 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.471- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.274- 99 2.36 107 2.36
112 0.897 0.250 0.741- 80 2.36 108 2.38 100 2.38
113 0.811 0.628 0.596- 125 2.34 117 2.34 84 2.35 116 2.38
114 0.938 0.625 0.406- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.340- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.629 0.668- 120 2.33 128 2.36 113 2.38 17 2.38
117 0.813 0.501 0.534- 118 2.33 86 2.33 113 2.34 105 2.35
118 0.938 0.500 0.471- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.274- 107 2.36 115 2.36
120 0.872 0.498 0.703- 108 2.32 88 2.33 116 2.33
121 0.811 0.882 0.602- 101 2.32 124 2.37 92 2.38 125 2.38
122 0.938 0.875 0.406- 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 0.667- 104 2.34 128 2.36 121 2.37 25 2.38
125 0.812 0.756 0.536- 113 2.34 94 2.35 126 2.36 121 2.38
126 0.938 0.750 0.471- 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 0.889 0.751 0.729- 132 1.51 124 2.36 116 2.36 96 2.41
129 0.701 0.746 0.841- 131 1.50 130 1.50 133 1.50 96 2.37
130 0.744 0.668 0.870- 129 1.50
131 0.605 0.742 0.853- 129 1.50
132 0.919 0.752 0.797- 128 1.51
133 0.736 0.825 0.875- 129 1.50
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)
0.063146400 0.131155250 0.603748340
0.187665710 0.125396500 0.405589900
0.062665710 0.125396500 0.339795850
0.189490390 0.131224480 0.670358960
0.062619900 0.001033450 0.539225870
0.187665710 0.000396500 0.470622510
0.062665710 0.000396500 0.273953040
0.141229170 0.002928370 0.720278540
0.062997070 0.374228160 0.607743050
0.187665710 0.375396500 0.405589900
0.062665710 0.375396500 0.339795850
0.193618980 0.366196890 0.670006590
0.062707220 0.253955770 0.536175980
0.187665710 0.250396500 0.470622510
0.062665710 0.250396500 0.273953040
0.229359450 0.248783670 0.738827040
0.061504740 0.624042480 0.604851990
0.187665710 0.625396500 0.405589900
0.062665710 0.625396500 0.339795850
0.191483050 0.623899200 0.666636020
0.062523070 0.498248390 0.539330480
0.187665710 0.500396500 0.470622510
0.062665710 0.500396500 0.273953040
0.256856260 0.496255630 0.702247400
0.061779940 0.868671520 0.600423720
0.187665710 0.875396500 0.405589900
0.062665710 0.875396500 0.339795850
0.185769860 0.877148930 0.667019020
0.062773180 0.745343960 0.535142120
0.187665710 0.750396500 0.470622510
0.062665710 0.750396500 0.273953040
0.256134980 0.751046110 0.703541430
0.311679630 0.119965550 0.601708100
0.437665710 0.125396500 0.405589900
0.312665710 0.125396500 0.339795850
0.439348860 0.126050530 0.665583710
0.312431060 0.001047970 0.532857030
0.437665710 0.000396500 0.470622510
0.312665710 0.000396500 0.273953040
0.500232290 0.997415000 0.705552630
0.313489310 0.374924260 0.597009640
0.437665710 0.375396500 0.405589900
0.312665710 0.375396500 0.339795850
0.434149680 0.383891700 0.668821210
0.312212230 0.246613230 0.535873900
0.437665710 0.250396500 0.470622510
0.312665710 0.250396500 0.273953040
0.374589640 0.253695920 0.704500570
0.316204400 0.626873670 0.596420650
0.437665710 0.625396500 0.405589900
0.312665710 0.625396500 0.339795850
0.431665580 0.624726550 0.670642030
0.312970600 0.500781880 0.533250010
0.437665710 0.500396500 0.470622510
0.312665710 0.500396500 0.273953040
0.400945170 0.502282750 0.737381630
0.313374690 0.881754250 0.601834760
0.437665710 0.875396500 0.405589900
0.312665710 0.875396500 0.339795850
0.436095700 0.868160410 0.669522920
0.312905260 0.755015520 0.535763090
0.437665710 0.750396500 0.470622510
0.312665710 0.750396500 0.273953040
0.401199320 0.748265660 0.735986480
0.564748440 0.132629980 0.600325390
0.687665710 0.125396500 0.405589900
0.562665710 0.125396500 0.339795850
0.685903060 0.120393410 0.669316590
0.562999880 0.000635070 0.538949630
0.687665710 0.000396500 0.470622510
0.562665710 0.000396500 0.273953040
0.646292050 0.999203070 0.733015260
0.564222290 0.377301580 0.606767190
0.687665710 0.375396500 0.405589900
0.562665710 0.375396500 0.339795850
0.694623200 0.381754060 0.669036350
0.562975920 0.256385420 0.535939620
0.687665710 0.250396500 0.470622510
0.562665710 0.250396500 0.273953040
0.751779490 0.249544310 0.705216710
0.563136580 0.625343670 0.608767720
0.687665710 0.625396500 0.405589900
0.562665710 0.625396500 0.339795850
0.695710330 0.622979100 0.669646090
0.562703380 0.501945990 0.539461090
0.687665710 0.500396500 0.470622510
0.562665710 0.500396500 0.273953040
0.727669350 0.501267090 0.737005720
0.563314940 0.870202680 0.602856060
0.687665710 0.875396500 0.405589900
0.562665710 0.875396500 0.339795850
0.687228740 0.875581550 0.670840750
0.562551110 0.746296700 0.536744020
0.687665710 0.750396500 0.470622510
0.562665710 0.750396500 0.273953040
0.731826290 0.750162520 0.729643820
0.813147260 0.120599140 0.602808030
0.937665710 0.125396500 0.405589900
0.812665710 0.125396500 0.339795850
0.936063340 0.133839140 0.670290700
0.812657550 0.001347660 0.533686260
0.937665710 0.000396500 0.470622510
0.812665710 0.000396500 0.273953040
0.993541090 0.001545820 0.706349170
0.813957050 0.375245590 0.596787330
0.937665710 0.375396500 0.405589900
0.812665710 0.375396500 0.339795850
0.932700350 0.366389510 0.670341500
0.812932710 0.246812700 0.536051520
0.937665710 0.250396500 0.470622510
0.812665710 0.250396500 0.273953040
0.897360100 0.249597580 0.740738990
0.811322120 0.628081820 0.596011270
0.937665710 0.625396500 0.405589900
0.812665710 0.625396500 0.339795850
0.931964360 0.628549610 0.667695530
0.812711570 0.501481530 0.533552230
0.937665710 0.500396500 0.470622510
0.812665710 0.500396500 0.273953040
0.872268430 0.497673270 0.703266230
0.810852440 0.882170730 0.602285830
0.937665710 0.875396500 0.405589900
0.812665710 0.875396500 0.339795850
0.936570810 0.870877930 0.667331250
0.812228660 0.756204060 0.535602280
0.937665710 0.750396500 0.470622510
0.812665710 0.750396500 0.273953040
0.888579020 0.750754450 0.728645320
0.700815320 0.746079730 0.840705460
0.743851060 0.667843950 0.869612860
0.604956880 0.741650720 0.853138970
0.919146210 0.752352470 0.797457890
0.736300620 0.824625800 0.874696310
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
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33 33
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35 35
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38 38
39 39
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42 42
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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
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76 76
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105 105
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108 108
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110 110
111 111
112 112
113 113
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119 119
120 120
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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)
0.06314640 0.13115525 0.60374834
0.18766571 0.12539650 0.40558990
0.06266571 0.12539650 0.33979585
0.18949039 0.13122448 0.67035896
0.06261990 0.00103345 0.53922587
0.18766571 0.00039650 0.47062251
0.06266571 0.00039650 0.27395304
0.14122917 0.00292837 0.72027854
0.06299707 0.37422816 0.60774305
0.18766571 0.37539650 0.40558990
0.06266571 0.37539650 0.33979585
0.19361898 0.36619689 0.67000659
0.06270722 0.25395577 0.53617598
0.18766571 0.25039650 0.47062251
0.06266571 0.25039650 0.27395304
0.22935945 0.24878367 0.73882704
0.06150474 0.62404248 0.60485199
0.18766571 0.62539650 0.40558990
0.06266571 0.62539650 0.33979585
0.19148305 0.62389920 0.66663602
0.06252307 0.49824839 0.53933048
0.18766571 0.50039650 0.47062251
0.06266571 0.50039650 0.27395304
0.25685626 0.49625563 0.70224740
0.06177994 0.86867152 0.60042372
0.18766571 0.87539650 0.40558990
0.06266571 0.87539650 0.33979585
0.18576986 0.87714893 0.66701902
0.06277318 0.74534396 0.53514212
0.18766571 0.75039650 0.47062251
0.06266571 0.75039650 0.27395304
0.25613498 0.75104611 0.70354143
0.31167963 0.11996555 0.60170810
0.43766571 0.12539650 0.40558990
0.31266571 0.12539650 0.33979585
0.43934886 0.12605053 0.66558371
0.31243106 0.00104797 0.53285703
0.43766571 0.00039650 0.47062251
0.31266571 0.00039650 0.27395304
0.50023229 0.99741500 0.70555263
0.31348931 0.37492426 0.59700964
0.43766571 0.37539650 0.40558990
0.31266571 0.37539650 0.33979585
0.43414968 0.38389170 0.66882121
0.31221223 0.24661323 0.53587390
0.43766571 0.25039650 0.47062251
0.31266571 0.25039650 0.27395304
0.37458964 0.25369592 0.70450057
0.31620440 0.62687367 0.59642065
0.43766571 0.62539650 0.40558990
0.31266571 0.62539650 0.33979585
0.43166558 0.62472655 0.67064203
0.31297060 0.50078188 0.53325001
0.43766571 0.50039650 0.47062251
0.31266571 0.50039650 0.27395304
0.40094517 0.50228275 0.73738163
0.31337469 0.88175425 0.60183476
0.43766571 0.87539650 0.40558990
0.31266571 0.87539650 0.33979585
0.43609570 0.86816041 0.66952292
0.31290526 0.75501552 0.53576309
0.43766571 0.75039650 0.47062251
0.31266571 0.75039650 0.27395304
0.40119932 0.74826566 0.73598648
0.56474844 0.13262998 0.60032539
0.68766571 0.12539650 0.40558990
0.56266571 0.12539650 0.33979585
0.68590306 0.12039341 0.66931659
0.56299988 0.00063507 0.53894963
0.68766571 0.00039650 0.47062251
0.56266571 0.00039650 0.27395304
0.64629205 0.99920307 0.73301526
0.56422229 0.37730158 0.60676719
0.68766571 0.37539650 0.40558990
0.56266571 0.37539650 0.33979585
0.69462320 0.38175406 0.66903635
0.56297592 0.25638542 0.53593962
0.68766571 0.25039650 0.47062251
0.56266571 0.25039650 0.27395304
0.75177949 0.24954431 0.70521671
0.56313658 0.62534367 0.60876772
0.68766571 0.62539650 0.40558990
0.56266571 0.62539650 0.33979585
0.69571033 0.62297910 0.66964609
0.56270338 0.50194599 0.53946109
0.68766571 0.50039650 0.47062251
0.56266571 0.50039650 0.27395304
0.72766935 0.50126709 0.73700572
0.56331494 0.87020268 0.60285606
0.68766571 0.87539650 0.40558990
0.56266571 0.87539650 0.33979585
0.68722874 0.87558155 0.67084075
0.56255111 0.74629670 0.53674402
0.68766571 0.75039650 0.47062251
0.56266571 0.75039650 0.27395304
0.73182629 0.75016252 0.72964382
0.81314726 0.12059914 0.60280803
0.93766571 0.12539650 0.40558990
0.81266571 0.12539650 0.33979585
0.93606334 0.13383914 0.67029070
0.81265755 0.00134766 0.53368626
0.93766571 0.00039650 0.47062251
0.81266571 0.00039650 0.27395304
0.99354109 0.00154582 0.70634917
0.81395705 0.37524559 0.59678733
0.93766571 0.37539650 0.40558990
0.81266571 0.37539650 0.33979585
0.93270035 0.36638951 0.67034150
0.81293271 0.24681270 0.53605152
0.93766571 0.25039650 0.47062251
0.81266571 0.25039650 0.27395304
0.89736010 0.24959758 0.74073899
0.81132212 0.62808182 0.59601127
0.93766571 0.62539650 0.40558990
0.81266571 0.62539650 0.33979585
0.93196436 0.62854961 0.66769553
0.81271157 0.50148153 0.53355223
0.93766571 0.50039650 0.47062251
0.81266571 0.50039650 0.27395304
0.87226843 0.49767327 0.70326623
0.81085244 0.88217073 0.60228583
0.93766571 0.87539650 0.40558990
0.81266571 0.87539650 0.33979585
0.93657081 0.87087793 0.66733125
0.81222866 0.75620406 0.53560228
0.93766571 0.75039650 0.47062251
0.81266571 0.75039650 0.27395304
0.88857902 0.75075445 0.72864532
0.70081532 0.74607973 0.84070546
0.74385106 0.66784395 0.86961286
0.60495688 0.74165072 0.85313897
0.91914621 0.75235247 0.79745789
0.73630062 0.82462580 0.87469631
position of ions in cartesian coordinates (Angst):
0.96999690 2.01468629 12.59534957
2.88274798 1.92622567 8.46138405
0.96261298 1.92622567 7.08879384
2.91077704 2.01574974 13.98497499
0.96190929 0.01587491 11.24928696
2.88274798 0.00609067 9.81808915
0.96261298 0.00609067 5.71518640
2.16943258 0.04498293 15.02639328
0.96770303 5.74854870 12.67868689
2.88274798 5.76649567 8.46138405
0.96261298 5.76649567 7.08879384
2.97419664 5.62517972 13.97762388
0.96325062 3.90103490 11.18566040
2.88274798 3.84636067 9.81808915
0.96261298 3.84636067 5.71518640
3.52320886 3.82158586 15.41335060
0.94477923 9.58596646 12.61837383
2.88274798 9.60676567 8.46138405
0.96261298 9.60676567 7.08879384
2.94138645 9.58376552 13.90730732
0.96042188 7.65363338 11.25146933
2.88274798 7.68663067 9.81808915
0.96261298 7.68663067 5.71518640
3.94558956 7.62302243 14.65022908
0.94900660 13.34373271 12.52599161
2.88274798 13.44703567 8.46138405
0.96261298 13.44703567 7.08879384
2.85362568 13.47395489 13.91529743
0.96426384 11.44928820 11.16409210
2.88274798 11.52690067 9.81808915
0.96261298 11.52690067 5.71518640
3.93450992 11.53687938 14.67722503
4.78773573 1.84280041 12.55278625
6.72301798 1.92622567 8.46138405
4.80288298 1.92622567 7.08879384
6.74887299 1.93627228 13.88535411
4.79927851 0.01609795 11.11642073
6.72301798 0.00609067 9.81808915
4.80288298 0.00609067 5.71518640
7.68410823 15.32137161 14.71918252
4.81553437 5.75924155 12.45476735
6.72301798 5.76649567 8.46138405
4.80288298 5.76649567 7.08879384
6.66900797 5.89699112 13.95289458
4.79591704 3.78824556 11.17935843
6.72301798 3.84636067 9.81808915
4.80288298 3.84636067 5.71518640
5.75410143 3.89704332 14.69723453
4.85724108 9.62945659 12.44247989
6.72301798 9.60676567 8.46138405
4.80288298 9.60676567 7.08879384
6.63084951 9.59647451 13.99088038
4.80756642 7.69255052 11.12461905
6.72301798 7.68663067 9.81808915
4.80288298 7.68663067 5.71518640
6.15895083 7.71560551 15.38319657
4.81377368 13.54469757 12.55542862
6.72301798 13.44703567 8.46138405
4.80288298 13.44703567 7.08879384
6.69890094 13.33588151 13.96753360
4.80656273 11.59785380 11.17704672
6.72301798 11.52690067 9.81808915
4.80288298 11.52690067 5.71518640
6.16285485 11.49416866 15.35409107
8.67514597 2.03733973 12.52394026
10.56328798 1.92622567 8.46138405
8.64315298 1.92622567 7.08879384
10.53621178 1.84937280 13.96322916
8.64828620 0.00975536 11.24352407
10.56328798 0.00609067 9.81808915
8.64315298 0.00609067 5.71518640
9.92774388 15.34883829 15.29210571
8.66706373 5.79575975 12.65832858
10.56328798 5.76649567 8.46138405
8.64315298 5.76649567 7.08879384
10.67016255 5.86415466 13.95738281
8.64791815 3.93835695 11.18072948
10.56328798 3.84636067 9.81808915
8.64315298 3.84636067 5.71518640
11.54814489 3.83327011 14.71217459
8.65038606 9.60595414 12.70006347
10.56328798 9.60676567 8.46138405
8.64315298 9.60676567 7.08879384
10.68686204 9.56963179 13.97010316
8.64373164 7.71043251 11.25419410
10.56328798 7.68663067 9.81808915
8.64315298 7.68663067 5.71518640
11.17778710 7.70000387 15.37535437
8.65312586 13.36725298 12.57673490
10.56328798 13.44703567 8.46138405
8.64315298 13.44703567 7.08879384
10.55657565 13.44987824 13.99502606
8.64139260 11.46392331 11.19751081
10.56328798 11.52690067 9.81808915
8.64315298 11.52690067 5.71518640
11.24164219 11.52330648 15.22177100
12.49082011 1.85253304 12.57573290
14.40355798 1.92622567 8.46138405
12.48342298 1.92622567 7.08879384
14.37894385 2.05591374 13.98355096
12.48329764 0.02070151 11.13372006
14.40355798 0.00609067 9.81808915
12.48342298 0.00609067 5.71518640
15.26186417 0.02374546 14.73579988
12.50325936 5.76417753 12.45012954
14.40355798 5.76649567 8.46138405
12.48342298 5.76649567 7.08879384
14.32728469 5.62813857 13.98461075
12.48752439 3.79130963 11.18306393
14.40355798 3.84636067 9.81808915
12.48342298 3.84636067 5.71518640
13.78442028 3.83408839 15.45323755
12.46278399 9.64801508 12.43393943
14.40355798 9.60676567 8.46138405
12.48342298 9.60676567 7.08879384
14.31597909 9.65520084 13.92941073
12.48412744 7.70329790 11.13092394
14.40355798 7.68663067 9.81808915
12.48342298 7.68663067 5.71518640
13.39898513 7.64479891 14.67148383
12.45556920 13.55109516 12.56483880
14.40355798 13.44703567 8.46138405
12.48342298 13.44703567 7.08879384
14.38673914 13.37762555 13.92181115
12.47670942 11.61611106 11.17369192
14.40355798 11.52690067 9.81808915
12.48342298 11.52690067 5.71518640
13.64953341 11.53239917 15.20094037
10.76528020 11.46059042 17.53873005
11.42635564 10.25880434 18.14179392
9.29279103 11.39255604 17.79811694
14.11907846 11.55694648 16.63650270
11.31037273 12.66714288 18.24784444
--------------------------------------------------------------------------------------------------------
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 170285. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12474. 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 1590
Maximum index for augmentation-charges 523 (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 0.0473: real time 0.1404
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.3935: real time 2.0336
SETDIJ: cpu time 0.1741: real time 0.1820
EDDAV: cpu time 12.4152: real time 36.6208
DOS: cpu time 0.0077: real time 0.0309
--------------------------------------------
LOOP: cpu time 13.9944: real time 38.8711
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1533555E+04 (-0.1225118E+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 = 25982.81537617
-Hartree energ DENC = -38545.41424160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.02034736
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01424391
eigenvalues EBANDS = -419.62039453
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1533.55458299 eV
energy without entropy = 1533.54033908 energy(sigma->0) = 1533.54983502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 17.2653: real time 40.1766
DOS: cpu time 0.0139: real time 0.0689
--------------------------------------------
LOOP: cpu time 17.2800: real time 40.2464
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2029537E+04 (-0.1947144E+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 = 25982.81537617
-Hartree energ DENC = -38545.41424160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.02034736
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05220573
eigenvalues EBANDS = -2449.19490517
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.98196583 eV
energy without entropy = -496.03417156 energy(sigma->0) = -495.99936774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 15.6227: real time 33.3474
DOS: cpu time 0.0101: real time 0.0558
--------------------------------------------
LOOP: cpu time 15.6347: real time 33.4066
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1707908E+03 (-0.1659471E+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 = 25982.81537617
-Hartree energ DENC = -38545.41424160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.02034736
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26340848
eigenvalues EBANDS = -2619.67007919
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.77275407 eV
energy without entropy = -666.50934559 energy(sigma->0) = -666.68495124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 12.7349: real time 24.8340
DOS: cpu time 0.0066: real time 0.0210
--------------------------------------------
LOOP: cpu time 12.7422: real time 24.8557
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8863427E+01 (-0.8798321E+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 = 25982.81537617
-Hartree energ DENC = -38545.41424160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.02034736
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25567497
eigenvalues EBANDS = -2628.54123921
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.63618057 eV
energy without entropy = -675.38050560 energy(sigma->0) = -675.55095558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 11.1265: real time 15.5279
DOS: cpu time 0.0036: real time 0.0040
CHARGE: cpu time 0.2818: real time 3.8531
MIXING: cpu time 0.0820: real time 0.0822
--------------------------------------------
LOOP: cpu time 11.4947: real time 19.4682
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2377888E+00 (-0.2371152E+00)
number of electron 520.0000010 magnetization
augmentation part -30.8063233 magnetization
Broyden mixing:
rms(total) = 0.41027E+01 rms(broyden)= 0.41025E+01
rms(prec ) = 0.42816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -38545.41424160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.02034736
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25614559
eigenvalues EBANDS = -2628.77855741
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.87396940 eV
energy without entropy = -675.61782380 energy(sigma->0) = -675.78858753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.3122: real time 1.4966
SETDIJ: cpu time 0.1194: real time 0.1195
EDDAV: cpu time 11.8225: real time 32.8726
DOS: cpu time 0.0104: real time 0.0385
CHARGE: cpu time 0.2548: real time 1.2189
MIXING: cpu time 0.0519: real time 0.1447
--------------------------------------------
LOOP: cpu time 13.5720: real time 35.8916
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1303476E+02 (-0.1962931E+01)
number of electron 520.0000002 magnetization
augmentation part -30.4090872 magnetization
Broyden mixing:
rms(total) = 0.24397E+01 rms(broyden)= 0.24396E+01
rms(prec ) = 0.25176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3457
2.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -38795.05501223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.56110587
PAW double counting = 25122.65264419 -22859.44149429
entropy T*S EENTRO = -0.05288552
eigenvalues EBANDS = -2374.47883112
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.83920655 eV
energy without entropy = -662.78632103 energy(sigma->0) = -662.82157805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.8621: real time 3.8333
SETDIJ: cpu time 0.1747: real time 0.2237
EDDAV: cpu time 9.2028: real time 21.7206
DOS: cpu time 0.0039: real time 0.0168
CHARGE: cpu time 0.2736: real time 2.6724
MIXING: cpu time 0.0542: real time 0.1091
--------------------------------------------
LOOP: cpu time 11.5734: real time 28.5789
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3370175E+01 (-0.1643700E+01)
number of electron 520.0000003 magnetization
augmentation part -30.0748327 magnetization
Broyden mixing:
rms(total) = 0.57815E+00 rms(broyden)= 0.57809E+00
rms(prec ) = 0.84012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
0.7143 2.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -38984.58519215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.18267669
PAW double counting = 53047.53389532 -50791.39222632
entropy T*S EENTRO = -0.18470133
eigenvalues EBANDS = -2195.75560899
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.46903187 eV
energy without entropy = -659.28433054 energy(sigma->0) = -659.40746476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.9752: real time 2.7255
SETDIJ: cpu time 0.1237: real time 0.1864
EDDAV: cpu time 12.3323: real time 25.9135
DOS: cpu time 0.0388: real time 0.0834
CHARGE: cpu time 0.5155: real time 1.2652
MIXING: cpu time 0.1286: real time 0.1355
--------------------------------------------
LOOP: cpu time 15.1150: real time 30.3104
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2986287E+00 (-0.7340944E+00)
number of electron 519.9999996 magnetization
augmentation part -30.0144976 magnetization
Broyden mixing:
rms(total) = 0.32936E+00 rms(broyden)= 0.32928E+00
rms(prec ) = 0.46113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.4751 0.8092 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39015.70235720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.73062595
PAW double counting = 56978.14729347 -54722.24782061
entropy T*S EENTRO = -0.02756704
eigenvalues EBANDS = -2166.70680415
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.17040319 eV
energy without entropy = -659.14283615 energy(sigma->0) = -659.16121418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 2.5925: real time 2.9112
SETDIJ: cpu time 0.3769: real time 0.3965
EDDAV: cpu time 8.9752: real time 23.1985
DOS: cpu time 0.0321: real time 0.0782
CHARGE: cpu time 0.2988: real time 3.8608
MIXING: cpu time 0.1024: real time 0.1025
--------------------------------------------
LOOP: cpu time 12.3836: real time 30.5534
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2061590E+00 (-0.1479081E+00)
number of electron 519.9999998 magnetization
augmentation part -30.0162773 magnetization
Broyden mixing:
rms(total) = 0.18658E+00 rms(broyden)= 0.18655E+00
rms(prec ) = 0.22775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.4602 1.0119 1.0119 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39015.01253623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.88176867
PAW double counting = 58391.73587044 -56135.55950524
entropy T*S EENTRO = -0.08178219
eigenvalues EBANDS = -2168.26200055
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.96424415 eV
energy without entropy = -658.88246195 energy(sigma->0) = -658.93698341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.3364: real time 1.3356
SETDIJ: cpu time 0.1169: real time 0.1168
EDDAV: cpu time 18.3016: real time 34.8385
DOS: cpu time 0.0220: real time 0.0445
CHARGE: cpu time 0.5544: real time 2.2507
MIXING: cpu time 0.2257: real time 0.7361
--------------------------------------------
LOOP: cpu time 20.5598: real time 39.3250
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2392603E-01 (-0.6154584E-01)
number of electron 519.9999998 magnetization
augmentation part -30.0268380 magnetization
Broyden mixing:
rms(total) = 0.16621E+00 rms(broyden)= 0.16619E+00
rms(prec ) = 0.23823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.3896 1.2513 1.2513 0.4772 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39022.14488302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.79117010
PAW double counting = 58485.05792870 -56228.62811813
entropy T*S EENTRO = -0.07126087
eigenvalues EBANDS = -2161.50814504
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.98817017 eV
energy without entropy = -658.91690930 energy(sigma->0) = -658.96441655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.5282: real time 4.1365
SETDIJ: cpu time 0.0835: real time 0.3770
EDDAV: cpu time 13.6076: real time 21.5757
DOS: cpu time 0.0455: real time 0.1197
CHARGE: cpu time 0.1494: real time 0.9008
MIXING: cpu time 0.0401: real time 0.1470
--------------------------------------------
LOOP: cpu time 15.4656: real time 27.2910
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3917648E-01 (-0.3011708E-01)
number of electron 519.9999998 magnetization
augmentation part -30.0352567 magnetization
Broyden mixing:
rms(total) = 0.98106E-01 rms(broyden)= 0.98085E-01
rms(prec ) = 0.12939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.2772 1.4331 1.4331 0.7293 0.4529 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39031.19912758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.82530436
PAW double counting = 58234.84515731 -55978.11514322
entropy T*S EENTRO = -0.07770304
eigenvalues EBANDS = -2152.67435110
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.94899369 eV
energy without entropy = -658.87129066 energy(sigma->0) = -658.92309268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1720: real time 2.8945
SETDIJ: cpu time 0.1467: real time 0.2727
EDDAV: cpu time 9.3581: real time 26.6250
DOS: cpu time 0.0098: real time 0.0791
CHARGE: cpu time 0.1408: real time 2.0270
MIXING: cpu time 0.1281: real time 0.1545
--------------------------------------------
LOOP: cpu time 10.9576: real time 32.0820
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4055172E-02 (-0.1146820E-01)
number of electron 519.9999998 magnetization
augmentation part -30.0439061 magnetization
Broyden mixing:
rms(total) = 0.66125E-01 rms(broyden)= 0.66113E-01
rms(prec ) = 0.86671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
2.0278 2.0278 1.4848 0.9542 0.4614 0.4614 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39036.29390549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.81957710
PAW double counting = 57981.10397806 -55724.19572201
entropy T*S EENTRO = -0.08646171
eigenvalues EBANDS = -2147.75072856
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.94493852 eV
energy without entropy = -658.85847681 energy(sigma->0) = -658.91611795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.6315: real time 3.3484
SETDIJ: cpu time 0.1206: real time 0.2517
EDDAV: cpu time 18.2224: real time 36.0591
DOS: cpu time 0.0564: real time 0.0955
CHARGE: cpu time 0.1833: real time 3.6134
MIXING: cpu time 0.0635: real time 0.0635
--------------------------------------------
LOOP: cpu time 20.2860: real time 43.4401
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1759979E-02 (-0.4702321E-02)
number of electron 519.9999998 magnetization
augmentation part -30.0483242 magnetization
Broyden mixing:
rms(total) = 0.42425E-01 rms(broyden)= 0.42420E-01
rms(prec ) = 0.56777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.2753 2.2753 1.3556 0.8630 0.8630 0.4948 0.3695 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39041.45707837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72153296
PAW double counting = 57769.34303151 -55512.30725022
entropy T*S EENTRO = -0.08695386
eigenvalues EBANDS = -2142.81087294
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.94317854 eV
energy without entropy = -658.85622469 energy(sigma->0) = -658.91419392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.3155: real time 1.3152
SETDIJ: cpu time 0.1019: real time 0.1019
EDDAV: cpu time 8.4217: real time 15.6258
DOS: cpu time 0.0058: real time 0.0210
CHARGE: cpu time 0.2152: real time 2.7187
MIXING: cpu time 0.1872: real time 0.2330
--------------------------------------------
LOOP: cpu time 10.2482: real time 20.0164
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9581944E-03 (-0.2169837E-02)
number of electron 519.9999998 magnetization
augmentation part -30.0493901 magnetization
Broyden mixing:
rms(total) = 0.30623E-01 rms(broyden)= 0.30618E-01
rms(prec ) = 0.44324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.3617 2.3617 1.4876 1.0657 1.0657 0.4809 0.4809 0.3564 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25982.81537617
-Hartree energ DENC = -39046.70231652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.56297924
PAW double counting = 57701.63759202 -55444.56271991
entropy T*S EENTRO = -0.08235471
eigenvalues EBANDS = -2137.76692028
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.94222035 eV
energy without entropy = -658.85986564 energy(sigma->0) = -658.91476878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.6587: real time 2.7101
SETDIJ: cpu time 0.2873: real time 0.4457