vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 09:02:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.601- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.133 0.668- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.537- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.131 0.004 0.707- 104 2.31 28 2.33 4 2.33
9 0.065 0.375 0.604- 21 2.37 13 2.37 108 2.38 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 9 2.39 41 2.39
13 0.063 0.253 0.534- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.536- 17 2.36 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.664- 8 2.33 32 2.33 25 2.36 57 2.38
29 0.063 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.33
33 0.311 0.120 0.599- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.125 0.663- 40 2.34 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.530- 6 2.31 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.997 0.704- 72 2.34 60 2.34 36 2.34
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.40
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.599- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.401 0.748 0.734- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.116 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.563 0.000 0.536- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.000 0.738- 40 2.34 68 2.38 92 2.38
73 0.563 0.377 0.604- 85 2.37 77 2.38 76 2.38 44 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.666- 80 2.32 105 2.37 73 2.38 88 2.39
77 0.563 0.256 0.534- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.740 0.249 0.703- 112 2.30 76 2.32 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.40
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.618 0.666- 96 2.33 113 2.37 81 2.39 88 2.39
85 0.562 0.501 0.537- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.724 0.500 0.738- 120 2.34 76 2.39 84 2.39
89 0.562 0.870 0.600- 93 2.34 92 2.37 60 2.40 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.883 0.669- 96 2.33 89 2.37 72 2.38 121 2.40
93 0.562 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.735 0.751 0.710- 128 2.28 84 2.33 92 2.33
97 0.812 0.120 0.603- 101 2.36 100 2.39 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.121 0.668- 112 2.35 104 2.36 1 2.36 97 2.39
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.36 121 2.37
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.984 0.000 0.731- 8 2.31 124 2.35 100 2.36
105 0.811 0.374 0.593- 117 2.34 109 2.35 76 2.37 108 2.39
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.934 0.371 0.665- 112 2.32 120 2.33 9 2.38 105 2.39
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.888 0.247 0.719- 80 2.30 108 2.32 100 2.35
113 0.810 0.627 0.593- 125 2.34 117 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.664- 128 2.31 120 2.33 17 2.37 113 2.39
117 0.812 0.500 0.531- 86 2.32 118 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.867 0.498 0.700- 108 2.33 116 2.33 88 2.34
121 0.812 0.881 0.603- 101 2.37 124 2.39 92 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.880 0.668- 128 2.33 104 2.35 25 2.36 121 2.39
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.753 0.711- 96 2.28 116 2.31 124 2.33
129 0.754 0.755 0.910- 130 1.47 131 1.48 133 1.51 132 1.51
130 0.784 0.665 0.906- 129 1.47
131 0.663 0.760 0.887- 129 1.48
132 0.821 0.808 0.874- 129 1.51
133 0.753 0.791 0.977- 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)
0.063947070 0.130748420 0.600701230
0.187541430 0.125099120 0.403133550
0.062541430 0.125099120 0.337339500
0.190554840 0.133372500 0.667798230
0.062548120 0.000444510 0.536648240
0.187541430 0.000099120 0.468166160
0.062541430 0.000099120 0.271496690
0.130756110 0.004032750 0.706661150
0.064931320 0.374661560 0.604354880
0.187541430 0.375099120 0.403133550
0.062541430 0.375099120 0.337339500
0.193796150 0.366164410 0.668304910
0.062773050 0.253299010 0.533871540
0.187541430 0.250099120 0.468166160
0.062541430 0.250099120 0.271496690
0.229056780 0.249035230 0.738103310
0.062807680 0.623688320 0.602154980
0.187541430 0.625099120 0.403133550
0.062541430 0.625099120 0.337339500
0.191826790 0.623040940 0.664697360
0.062808270 0.498503580 0.536475590
0.187541430 0.500099120 0.468166160
0.062541430 0.500099120 0.271496690
0.257276000 0.495709820 0.701082390
0.062185280 0.868705520 0.598487420
0.187541430 0.875099120 0.403133550
0.062541430 0.875099120 0.337339500
0.187130290 0.875359150 0.664386460
0.062501590 0.745764520 0.533048130
0.187541430 0.750099120 0.468166160
0.062541430 0.750099120 0.271496690
0.256752000 0.749970520 0.701338730
0.311443940 0.119500400 0.598863930
0.437541430 0.125099120 0.403133550
0.312541430 0.125099120 0.337339500
0.438385630 0.124680310 0.663222080
0.312335000 0.000825470 0.530278870
0.437541430 0.000099120 0.468166160
0.312541430 0.000099120 0.271496690
0.499604020 0.996549100 0.704468840
0.312809310 0.374353880 0.594702910
0.437541430 0.375099120 0.403133550
0.312541430 0.375099120 0.337339500
0.433119330 0.383633580 0.666860520
0.312095190 0.246285000 0.533380880
0.437541430 0.250099120 0.468166160
0.312541430 0.250099120 0.271496690
0.374343460 0.252783130 0.702136520
0.315972280 0.626290170 0.593921500
0.437541430 0.625099120 0.403133550
0.312541430 0.625099120 0.337339500
0.430384140 0.623554140 0.668607000
0.312766520 0.500111420 0.530892080
0.437541430 0.500099120 0.468166160
0.312541430 0.500099120 0.271496690
0.401180870 0.501688750 0.736551280
0.313510700 0.881437490 0.598920860
0.437541430 0.875099120 0.403133550
0.312541430 0.875099120 0.337339500
0.435467290 0.868171370 0.666962550
0.312802880 0.754424980 0.533346850
0.437541430 0.750099120 0.468166160
0.312541430 0.750099120 0.271496690
0.401356650 0.748075280 0.733709500
0.563818730 0.131477900 0.597913360
0.687541430 0.125099120 0.403133550
0.562541430 0.125099120 0.337339500
0.683312620 0.116350050 0.667939870
0.562559520 0.000226660 0.536256560
0.687541430 0.000099120 0.468166160
0.562541430 0.000099120 0.271496690
0.644919880 0.000246070 0.737628560
0.562657850 0.377118720 0.604246790
0.687541430 0.375099120 0.403133550
0.562541430 0.375099120 0.337339500
0.693010640 0.383325660 0.665953330
0.562818800 0.255553530 0.533759690
0.687541430 0.250099120 0.468166160
0.562541430 0.250099120 0.271496690
0.739819240 0.248617730 0.702889830
0.561001570 0.624429790 0.605913630
0.687541430 0.625099120 0.403133550
0.562541430 0.625099120 0.337339500
0.692822200 0.617704220 0.666270470
0.562204680 0.501287920 0.536775460
0.687541430 0.500099120 0.468166160
0.562541430 0.500099120 0.271496690
0.723876880 0.500179860 0.738064380
0.562021810 0.869893210 0.599863170
0.687541430 0.875099120 0.403133550
0.562541430 0.875099120 0.337339500
0.683598520 0.882956140 0.668880370
0.562495330 0.745703790 0.534550660
0.687541430 0.750099120 0.468166160
0.562541430 0.750099120 0.271496690
0.734518140 0.750948870 0.709561760
0.812340220 0.119589140 0.603242620
0.937541430 0.125099120 0.403133550
0.812541430 0.125099120 0.337339500
0.940550610 0.120752000 0.668015620
0.812779740 0.000381460 0.531524280
0.937541430 0.000099120 0.468166160
0.812541430 0.000099120 0.271496690
0.983675040 0.000039560 0.730650700
0.811334350 0.373957940 0.593374680
0.937541430 0.375099120 0.403133550
0.812541430 0.375099120 0.337339500
0.933626210 0.370773040 0.664546600
0.812843870 0.244302880 0.533981920
0.937541430 0.250099120 0.468166160
0.812541430 0.250099120 0.271496690
0.888103320 0.246783970 0.718935180
0.810180090 0.627062360 0.593173580
0.937541430 0.625099120 0.403133550
0.812541430 0.625099120 0.337339500
0.932945540 0.626255560 0.663670400
0.812368880 0.500328680 0.530538790
0.937541430 0.500099120 0.468166160
0.812541430 0.500099120 0.271496690
0.867270450 0.498442330 0.699659320
0.811815080 0.880622620 0.603434580
0.937541430 0.875099120 0.403133550
0.812541430 0.875099120 0.337339500
0.941154980 0.880454040 0.667519190
0.812461220 0.756416430 0.533856810
0.937541430 0.750099120 0.468166160
0.812541430 0.750099120 0.271496690
0.883002150 0.753194730 0.710739860
0.754077280 0.755355210 0.910130560
0.784342870 0.665010100 0.905753520
0.663005300 0.760255460 0.886830110
0.820957030 0.808285060 0.874021980
0.752541780 0.791001360 0.977413610
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
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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
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96 96
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100 100
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110 110
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113 113
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115 115
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119 119
120 120
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125 125
126 126
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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)
0.06394707 0.13074842 0.60070123
0.18754143 0.12509912 0.40313355
0.06254143 0.12509912 0.33733950
0.19055484 0.13337250 0.66779823
0.06254812 0.00044451 0.53664824
0.18754143 0.00009912 0.46816616
0.06254143 0.00009912 0.27149669
0.13075611 0.00403275 0.70666115
0.06493132 0.37466156 0.60435488
0.18754143 0.37509912 0.40313355
0.06254143 0.37509912 0.33733950
0.19379615 0.36616441 0.66830491
0.06277305 0.25329901 0.53387154
0.18754143 0.25009912 0.46816616
0.06254143 0.25009912 0.27149669
0.22905678 0.24903523 0.73810331
0.06280768 0.62368832 0.60215498
0.18754143 0.62509912 0.40313355
0.06254143 0.62509912 0.33733950
0.19182679 0.62304094 0.66469736
0.06280827 0.49850358 0.53647559
0.18754143 0.50009912 0.46816616
0.06254143 0.50009912 0.27149669
0.25727600 0.49570982 0.70108239
0.06218528 0.86870552 0.59848742
0.18754143 0.87509912 0.40313355
0.06254143 0.87509912 0.33733950
0.18713029 0.87535915 0.66438646
0.06250159 0.74576452 0.53304813
0.18754143 0.75009912 0.46816616
0.06254143 0.75009912 0.27149669
0.25675200 0.74997052 0.70133873
0.31144394 0.11950040 0.59886393
0.43754143 0.12509912 0.40313355
0.31254143 0.12509912 0.33733950
0.43838563 0.12468031 0.66322208
0.31233500 0.00082547 0.53027887
0.43754143 0.00009912 0.46816616
0.31254143 0.00009912 0.27149669
0.49960402 0.99654910 0.70446884
0.31280931 0.37435388 0.59470291
0.43754143 0.37509912 0.40313355
0.31254143 0.37509912 0.33733950
0.43311933 0.38363358 0.66686052
0.31209519 0.24628500 0.53338088
0.43754143 0.25009912 0.46816616
0.31254143 0.25009912 0.27149669
0.37434346 0.25278313 0.70213652
0.31597228 0.62629017 0.59392150
0.43754143 0.62509912 0.40313355
0.31254143 0.62509912 0.33733950
0.43038414 0.62355414 0.66860700
0.31276652 0.50011142 0.53089208
0.43754143 0.50009912 0.46816616
0.31254143 0.50009912 0.27149669
0.40118087 0.50168875 0.73655128
0.31351070 0.88143749 0.59892086
0.43754143 0.87509912 0.40313355
0.31254143 0.87509912 0.33733950
0.43546729 0.86817137 0.66696255
0.31280288 0.75442498 0.53334685
0.43754143 0.75009912 0.46816616
0.31254143 0.75009912 0.27149669
0.40135665 0.74807528 0.73370950
0.56381873 0.13147790 0.59791336
0.68754143 0.12509912 0.40313355
0.56254143 0.12509912 0.33733950
0.68331262 0.11635005 0.66793987
0.56255952 0.00022666 0.53625656
0.68754143 0.00009912 0.46816616
0.56254143 0.00009912 0.27149669
0.64491988 0.00024607 0.73762856
0.56265785 0.37711872 0.60424679
0.68754143 0.37509912 0.40313355
0.56254143 0.37509912 0.33733950
0.69301064 0.38332566 0.66595333
0.56281880 0.25555353 0.53375969
0.68754143 0.25009912 0.46816616
0.56254143 0.25009912 0.27149669
0.73981924 0.24861773 0.70288983
0.56100157 0.62442979 0.60591363
0.68754143 0.62509912 0.40313355
0.56254143 0.62509912 0.33733950
0.69282220 0.61770422 0.66627047
0.56220468 0.50128792 0.53677546
0.68754143 0.50009912 0.46816616
0.56254143 0.50009912 0.27149669
0.72387688 0.50017986 0.73806438
0.56202181 0.86989321 0.59986317
0.68754143 0.87509912 0.40313355
0.56254143 0.87509912 0.33733950
0.68359852 0.88295614 0.66888037
0.56249533 0.74570379 0.53455066
0.68754143 0.75009912 0.46816616
0.56254143 0.75009912 0.27149669
0.73451814 0.75094887 0.70956176
0.81234022 0.11958914 0.60324262
0.93754143 0.12509912 0.40313355
0.81254143 0.12509912 0.33733950
0.94055061 0.12075200 0.66801562
0.81277974 0.00038146 0.53152428
0.93754143 0.00009912 0.46816616
0.81254143 0.00009912 0.27149669
0.98367504 0.00003956 0.73065070
0.81133435 0.37395794 0.59337468
0.93754143 0.37509912 0.40313355
0.81254143 0.37509912 0.33733950
0.93362621 0.37077304 0.66454660
0.81284387 0.24430288 0.53398192
0.93754143 0.25009912 0.46816616
0.81254143 0.25009912 0.27149669
0.88810332 0.24678397 0.71893518
0.81018009 0.62706236 0.59317358
0.93754143 0.62509912 0.40313355
0.81254143 0.62509912 0.33733950
0.93294554 0.62625556 0.66367040
0.81236888 0.50032868 0.53053879
0.93754143 0.50009912 0.46816616
0.81254143 0.50009912 0.27149669
0.86727045 0.49844233 0.69965932
0.81181508 0.88062262 0.60343458
0.93754143 0.87509912 0.40313355
0.81254143 0.87509912 0.33733950
0.94115498 0.88045404 0.66751919
0.81246122 0.75641643 0.53385681
0.93754143 0.75009912 0.46816616
0.81254143 0.75009912 0.27149669
0.88300215 0.75319473 0.71073986
0.75407728 0.75535521 0.91013056
0.78434287 0.66501010 0.90575352
0.66300530 0.76025546 0.88683011
0.82095703 0.80828506 0.87402198
0.75254178 0.79100136 0.97741361
position of ions in cartesian coordinates (Angst):
0.98229606 2.00843694 12.53178100
2.88083891 1.92165759 8.41013987
0.96070391 1.92165759 7.03754966
2.92712814 2.04874564 13.93155325
0.96080668 0.00682815 11.19551265
2.88083891 0.00152259 9.76684498
0.96070391 0.00152259 5.66394223
2.00855507 0.06194740 14.74230838
0.99741520 5.75520620 12.60800316
2.88083891 5.76192759 8.41013987
0.96070391 5.76192759 7.03754966
2.97691816 5.62468080 13.94212357
0.96426184 3.89094636 11.13758536
2.88083891 3.84179259 9.76684498
0.96070391 3.84179259 5.66394223
3.51855952 3.82545009 15.39825220
0.96479380 9.58052618 12.56210902
2.88083891 9.60219759 8.41013987
0.96070391 9.60219759 7.03754966
2.94666667 9.57058172 13.86686315
0.96480286 7.65755337 11.19191084
2.88083891 7.68206259 9.76684498
0.96070391 7.68206259 5.66394223
3.95203722 7.61463820 14.62592473
0.95523306 13.34425499 12.48559668
2.88083891 13.44246759 8.41013987
0.96070391 13.44246759 7.03754966
2.87452336 13.44646193 13.86037718
0.96009192 11.45574845 11.12040744
2.88083891 11.52233259 9.76684498
0.96070391 11.52233259 5.66394223
3.94398801 11.52035716 14.63127248
4.78411528 1.83565520 12.49345140
6.72110891 1.92165759 8.41013987
4.80097391 1.92165759 7.03754966
6.73407673 1.91522422 13.83608598
4.79780292 0.01268011 11.06263536
6.72110891 0.00152259 9.76684498
4.80097391 0.00152259 5.66394223
7.67445732 15.30807045 14.69657258
4.80508884 5.75047990 12.40664453
6.72110891 5.76192759 8.41013987
4.80097391 5.76192759 7.03754966
6.65318068 5.89302611 13.91199082
4.79411918 3.78320359 11.12734925
6.72110891 3.84179259 9.76684498
4.80097391 3.84179259 5.66394223
5.75031984 3.88302188 14.64791591
4.85367547 9.62049340 12.39034282
6.72110891 9.60219759 8.41013987
4.80097391 9.60219759 7.03754966
6.61116521 9.57846503 13.94842575
4.80443154 7.68225153 11.07542810
6.72110891 7.68206259 9.76684498
4.80097391 7.68206259 5.66394223
6.16257144 7.70648102 15.36587388
4.81586294 13.53983180 12.49463907
6.72110891 13.44246759 8.41013987
4.80097391 13.44246759 7.03754966
6.68924788 13.33604987 13.91411936
4.80499006 11.58878247 11.12663932
6.72110891 11.52233259 9.76684498
4.80097391 11.52233259 5.66394223
6.16527161 11.49124422 15.30658889
8.66086462 2.01964254 12.47362068
10.56137891 1.92165759 8.41013987
8.64124391 1.92165759 7.03754966
10.49641982 1.78726243 13.93450813
8.64152179 0.00348174 11.18734145
10.56137891 0.00152259 9.76684498
8.64124391 0.00152259 5.66394223
9.90666587 0.00377990 15.38834801
8.64303225 5.79295083 12.60574819
10.56137891 5.76192759 8.41013987
8.64124391 5.76192759 7.03754966
10.64539188 5.88829613 13.89306509
8.64550461 3.92557822 11.13525195
10.56137891 3.84179259 9.76684498
8.64124391 3.84179259 5.66394223
11.36442253 3.81903684 14.66363140
8.61759000 9.59191596 12.64052168
10.56137891 9.60219759 8.41013987
8.64124391 9.60219759 7.03754966
10.64249724 9.48860394 13.89968124
8.63607107 7.70032384 11.19816670
10.56137891 7.68206259 9.76684498
8.64124391 7.68206259 5.66394223
11.11953066 7.68330284 15.39744005
8.63326199 13.36249919 12.51429746
10.56137891 13.44246759 8.41013987
8.64124391 13.44246759 7.03754966
10.50081155 13.56315990 13.95412877
8.64053576 11.45481557 11.15175310
10.56137891 11.52233259 9.76684498
8.64124391 11.52233259 5.66394223
11.28299191 11.53538567 14.80282067
12.47842311 1.83701835 12.58479928
14.40164891 1.92165759 8.41013987
12.48151391 1.92165759 7.03754966
14.44787316 1.85488113 13.93608842
12.48517461 0.00585964 11.08861701
14.40164891 0.00152259 9.76684498
12.48151391 0.00152259 5.66394223
15.11031098 0.00060768 15.24277645
12.46297186 5.74439783 12.37893510
14.40164891 5.76192759 8.41013987
12.48151391 5.76192759 7.03754966
14.34150690 5.69547433 13.86371801
12.48615971 3.75275608 11.13988810
14.40164891 3.84179259 9.76684498
12.48151391 3.84179259 5.66394223
13.64222615 3.79086831 14.99836821
12.44524118 9.63235508 12.37473977
14.40164891 9.60219759 8.41013987
12.48151391 9.60219759 7.03754966
14.33105108 9.61996176 13.84543879
12.47886336 7.68558888 11.06805779
14.40164891 7.68206259 9.76684498
12.48151391 7.68206259 5.66394223
13.32221076 7.65661251 14.59623676
12.47035639 13.52731452 12.58880393
14.40164891 13.44246759 8.41013987
12.48151391 13.44246759 7.03754966
14.45715694 13.52472494 13.92573194
12.48028180 11.61937329 11.13727806
14.40164891 11.52233259 9.76684498
12.48151391 11.52233259 5.66394223
13.56386667 11.56988450 14.82739810
11.58344142 11.60307181 18.98707093
12.04835357 10.21527335 18.89575747
10.18447745 11.67834494 18.50097881
12.61078661 12.41613147 18.23377663
11.55985449 12.15063517 20.39072454
--------------------------------------------------------------------------------------------------------
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 170283. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12472. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0000
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 1592
Maximum index for augmentation-charges 521 (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 0.1277: real time 0.1303
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.1256: real time 1.8839
SETDIJ: cpu time 0.0833: real time 0.2018
EDDAV: cpu time 15.0613: real time 27.1457
DOS: cpu time 0.0025: real time 0.0043
--------------------------------------------
LOOP: cpu time 16.2762: real time 29.2391
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529050E+04 (-0.1224739E+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 = 25568.53040423
-Hartree energ DENC = -38130.83528341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39430312
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01195007
eigenvalues EBANDS = -424.04295830
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.04975587 eV
energy without entropy = 1529.03780580 energy(sigma->0) = 1529.04577252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 11.0636: real time 17.3720
DOS: cpu time 0.0024: real time 0.0085
--------------------------------------------
LOOP: cpu time 11.0666: real time 17.3812
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024345E+04 (-0.1941978E+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 = 25568.53040423
-Hartree energ DENC = -38130.83528341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39430312
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00619964
eigenvalues EBANDS = -2448.38270135
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.29573761 eV
energy without entropy = -495.30193725 energy(sigma->0) = -495.29780416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 15.9601: real time 38.6410
DOS: cpu time 0.0200: real time 0.0690
--------------------------------------------
LOOP: cpu time 15.9811: real time 38.7131
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1707035E+03 (-0.1658187E+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 = 25568.53040423
-Hartree energ DENC = -38130.83528341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39430312
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12161108
eigenvalues EBANDS = -2618.95834285
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.99918983 eV
energy without entropy = -665.87757875 energy(sigma->0) = -665.95865280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 12.9096: real time 36.1667
DOS: cpu time 0.0149: real time 0.0435
--------------------------------------------
LOOP: cpu time 12.9254: real time 36.2111
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8276627E+01 (-0.8217060E+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 = 25568.53040423
-Hartree energ DENC = -38130.83528341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39430312
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.14058883
eigenvalues EBANDS = -2627.21599200
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.27581673 eV
energy without entropy = -674.13522790 energy(sigma->0) = -674.22895379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 15.5418: real time 23.4776
DOS: cpu time 0.0022: real time 0.0037
CHARGE: cpu time 0.1722: real time 2.9895
MIXING: cpu time 0.0423: real time 0.0423
--------------------------------------------
LOOP: cpu time 15.7611: real time 26.5224
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2200594E+00 (-0.2193757E+00)
number of electron 520.0000001 magnetization
augmentation part -30.8505026 magnetization
Broyden mixing:
rms(total) = 0.41054E+01 rms(broyden)= 0.41051E+01
rms(prec ) = 0.42904E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38130.83528341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39430312
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.14233040
eigenvalues EBANDS = -2627.43430981
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.49587611 eV
energy without entropy = -674.35354571 energy(sigma->0) = -674.44843264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.1790: real time 1.1783
SETDIJ: cpu time 0.0972: real time 0.0972
EDDAV: cpu time 12.2810: real time 18.3993
DOS: cpu time 0.0689: real time 0.1490
CHARGE: cpu time 2.6249: real time 4.9880
MIXING: cpu time 0.3641: real time 1.6404
--------------------------------------------
LOOP: cpu time 16.6162: real time 26.4532
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1358486E+02 (-0.2038892E+01)
number of electron 520.0000003 magnetization
augmentation part -30.4668471 magnetization
Broyden mixing:
rms(total) = 0.24441E+01 rms(broyden)= 0.24441E+01
rms(prec ) = 0.25181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3314
2.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38382.79169684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.96150562
PAW double counting = 25100.60179091 -22837.38592792
entropy T*S EENTRO = -0.09300378
eigenvalues EBANDS = -2370.09318039
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.91101729 eV
energy without entropy = -660.81801352 energy(sigma->0) = -660.88001603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 6.9097: real time 10.1734
SETDIJ: cpu time 0.1905: real time 0.1984
EDDAV: cpu time 10.9715: real time 16.6543
DOS: cpu time 0.0062: real time 0.0226
CHARGE: cpu time 0.1180: real time 0.9602
MIXING: cpu time 0.0739: real time 0.2424
--------------------------------------------
LOOP: cpu time 18.2851: real time 28.3155
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3648648E+01 (-0.1802351E+01)
number of electron 519.9999995 magnetization
augmentation part -30.0472966 magnetization
Broyden mixing:
rms(total) = 0.53368E+00 rms(broyden)= 0.53363E+00
rms(prec ) = 0.62645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
0.7386 2.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38583.43428138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.54196470
PAW double counting = 53019.86705335 -50763.76065298
entropy T*S EENTRO = 0.11433004
eigenvalues EBANDS = -2180.31935949
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.26236881 eV
energy without entropy = -657.37669885 energy(sigma->0) = -657.30047882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0475: real time 2.7359
SETDIJ: cpu time 0.0577: real time 0.1882
EDDAV: cpu time 10.4429: real time 26.7059
DOS: cpu time 0.0198: real time 0.0198
CHARGE: cpu time 1.4743: real time 1.5733
MIXING: cpu time 0.2410: real time 0.2465
--------------------------------------------
LOOP: cpu time 13.2847: real time 31.4715
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9069419E-01 (-0.3986502E+00)
number of electron 519.9999997 magnetization
augmentation part -30.0499195 magnetization
Broyden mixing:
rms(total) = 0.35894E+00 rms(broyden)= 0.35885E+00
rms(prec ) = 0.55019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.4580 0.6691 0.6691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38598.92083502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.95952547
PAW double counting = 57244.39961989 -54988.39164812
entropy T*S EENTRO = -0.04719834
eigenvalues EBANDS = -2167.24598229
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.35306300 eV
energy without entropy = -657.30586466 energy(sigma->0) = -657.33733022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 2.5799: real time 2.6727
SETDIJ: cpu time 0.1694: real time 0.1694
EDDAV: cpu time 15.8987: real time 25.9039
DOS: cpu time 0.0012: real time 0.0016
CHARGE: cpu time 0.2041: real time 0.7695
MIXING: cpu time 0.1315: real time 0.2211
--------------------------------------------
LOOP: cpu time 18.9947: real time 29.7480
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2553004E+00 (-0.2122031E+00)
number of electron 519.9999994 magnetization
augmentation part -30.0586538 magnetization
Broyden mixing:
rms(total) = 0.23258E+00 rms(broyden)= 0.23252E+00
rms(prec ) = 0.31901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.4462 0.9602 0.9602 0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38604.87068022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.54318986
PAW double counting = 57971.81864496 -55715.59521355
entropy T*S EENTRO = 0.03969737
eigenvalues EBANDS = -2161.75952763
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09776259 eV
energy without entropy = -657.13745996 energy(sigma->0) = -657.11099505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.0807: real time 3.6726
SETDIJ: cpu time 0.1601: real time 0.6441
EDDAV: cpu time 11.7674: real time 17.5693
DOS: cpu time 0.0138: real time 0.0573
CHARGE: cpu time 0.1853: real time 4.3167
MIXING: cpu time 0.0317: real time 0.1624
--------------------------------------------
LOOP: cpu time 13.2413: real time 26.4246
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5612943E-01 (-0.7257500E-01)
number of electron 519.9999994 magnetization
augmentation part -30.0707515 magnetization
Broyden mixing:
rms(total) = 0.14951E+00 rms(broyden)= 0.14949E+00
rms(prec ) = 0.19425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.3965 1.2390 1.2390 0.5433 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38609.11202128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.36620494
PAW double counting = 58155.86883817 -55899.36380998
entropy T*S EENTRO = 0.03812043
eigenvalues EBANDS = -2157.91906189
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04163315 eV
energy without entropy = -657.07975358 energy(sigma->0) = -657.05433996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.6522: real time 1.7026
SETDIJ: cpu time 0.0877: real time 0.0917
EDDAV: cpu time 19.2125: real time 35.8676
DOS: cpu time 0.0028: real time 0.0032
CHARGE: cpu time 0.6337: real time 2.6454
MIXING: cpu time 0.5591: real time 1.1164
--------------------------------------------
LOOP: cpu time 22.1552: real time 41.4404
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2021852E-01 (-0.1916761E-01)
number of electron 519.9999995 magnetization
augmentation part -30.0799523 magnetization
Broyden mixing:
rms(total) = 0.82753E-01 rms(broyden)= 0.82740E-01
rms(prec ) = 0.11593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.3179 1.3978 1.3978 0.8067 0.4341 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38614.93531571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25380599
PAW double counting = 58076.71313262 -55819.92917616
entropy T*S EENTRO = -0.02332623
eigenvalues EBANDS = -2152.40542950
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.02141463 eV
energy without entropy = -656.99808840 energy(sigma->0) = -657.01363922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 2.0175: real time 2.7816
SETDIJ: cpu time 0.1970: real time 0.2051
EDDAV: cpu time 10.1459: real time 17.3016
DOS: cpu time 0.0148: real time 0.0452
CHARGE: cpu time 0.1985: real time 1.1311
MIXING: cpu time 0.0536: real time 0.1670
--------------------------------------------
LOOP: cpu time 12.6291: real time 21.6342
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1972438E-02 (-0.1040092E-01)
number of electron 519.9999994 magnetization
augmentation part -30.0843499 magnetization
Broyden mixing:
rms(total) = 0.66928E-01 rms(broyden)= 0.66915E-01
rms(prec ) = 0.10059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
2.0222 2.0222 1.3541 0.9275 0.4909 0.3045 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38621.32549882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.16816880
PAW double counting = 57943.52878774 -55686.60809636
entropy T*S EENTRO = 0.01073782
eigenvalues EBANDS = -2146.27365498
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.02338707 eV
energy without entropy = -657.03412489 energy(sigma->0) = -657.02696634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.8577: real time 2.6932
SETDIJ: cpu time 0.0653: real time 0.1974
EDDAV: cpu time 11.5289: real time 25.7884
DOS: cpu time 0.0176: real time 0.0676
CHARGE: cpu time 0.3394: real time 1.6158
MIXING: cpu time 0.1565: real time 0.3235
--------------------------------------------
LOOP: cpu time 12.9667: real time 30.6873
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4345559E-02 (-0.6358659E-02)
number of electron 519.9999994 magnetization
augmentation part -30.0884631 magnetization
Broyden mixing:
rms(total) = 0.42172E-01 rms(broyden)= 0.42162E-01
rms(prec ) = 0.61443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
2.1884 2.1884 1.3454 0.9324 0.6956 0.4599 0.3271 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38626.58929128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07077993
PAW double counting = 57787.50433849 -55530.49099813
entropy T*S EENTRO = 0.00601909
eigenvalues EBANDS = -2141.19083609
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01904151 eV
energy without entropy = -657.02506060 energy(sigma->0) = -657.02104787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 2.6422: real time 3.1571
SETDIJ: cpu time 0.1454: real time 0.1505
EDDAV: cpu time 14.3429: real time 37.7801
DOS: cpu time 0.0032: real time 0.0034
CHARGE: cpu time 0.1465: real time 2.9815
MIXING: cpu time 0.0677: real time 0.1120
--------------------------------------------
LOOP: cpu time 17.3496: real time 44.1868
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1731901E-02 (-0.1839793E-02)
number of electron 519.9999995 magnetization
augmentation part -30.0907503 magnetization
Broyden mixing:
rms(total) = 0.29462E-01 rms(broyden)= 0.29459E-01
rms(prec ) = 0.39339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.4690 2.4690 1.3115 1.3115 0.9033 0.4612 0.4612 0.3067 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38630.54532811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.97092379
PAW double counting = 57674.00836649 -55416.94737830
entropy T*S EENTRO = -0.00437893
eigenvalues EBANDS = -2137.37017331
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01730961 eV
energy without entropy = -657.01293068 energy(sigma->0) = -657.01584997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1101: real time 1.1857
SETDIJ: cpu time 0.1024: real time 0.1023
EDDAV: cpu time 9.1580: real time 16.0436
DOS: cpu time 0.0168: real time 0.0377
CHARGE: cpu time 0.1622: real time 1.4341
MIXING: cpu time 0.0547: real time 0.1565
--------------------------------------------
LOOP: cpu time 10.6051: real time 18.9617
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1317501E-03 (-0.7522384E-03)
number of electron 519.9999995 magnetization
augmentation part -30.0909753 magnetization
Broyden mixing:
rms(total) = 0.15713E-01 rms(broyden)= 0.15711E-01
rms(prec ) = 0.24009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.6886 2.6886 1.4077 1.4077 1.0637 0.7082 0.4953 0.4179 0.3054 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25568.53040423
-Hartree energ DENC = -38637.45678968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.79929313
PAW double counting = 57498.04434856 -55240.94167502
entropy T*S EENTRO = 0.00382299
eigenvalues EBANDS = -2130.68036143
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01744136 eV
energy without entropy = -657.02126435 energy(sigma->0) = -657.01871569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.4344: real time 2.5163
SETDIJ: cpu time 0.1036: real time 0.4055