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 0.600- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.402- 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 0.190 0.133 0.667- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.467- 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 0.127 0.004 0.704- 4 2.33 28 2.34 104 2.34
9 0.065 0.375 0.603- 21 2.37 108 2.37 13 2.37 12 2.39
10 0.188 0.375 0.402- 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 41 2.39 9 2.39
13 0.063 0.253 0.533- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.467- 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 0.737- 48 2.36 12 2.38 4 2.38
17 0.063 0.623 0.601- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.402- 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 0.664- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.535- 17 2.36 9 2.37 22 2.38 118 2.39
22 0.188 0.500 0.467- 53 2.33 18 2.35 10 2.35 21 2.38
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 0.402- 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 0.876 0.663- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.532- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.467- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.256 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.402- 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 0.124 0.662- 48 2.35 40 2.35 65 2.36 33 2.37
37 0.312 0.001 0.529- 6 2.31 33 2.32 38 2.32 57 2.32
38 0.438 0.000 0.467- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.499 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.594- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.402- 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 0.666- 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 0.467- 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 0.252 0.701- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.402- 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 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.467- 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 0.501 0.736- 24 2.33 44 2.38 52 2.39
57 0.313 0.881 0.598- 37 2.32 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.402- 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 0.666- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.467- 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 0.733- 32 2.32 60 2.37 52 2.39
65 0.563 0.131 0.597- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.402- 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 0.682 0.115 0.667- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.535- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.467- 101 2.34 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 0.739- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.603- 85 2.37 77 2.38 76 2.38 44 2.38
74 0.688 0.375 0.402- 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 0.665- 80 2.32 105 2.37 73 2.38 88 2.40
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.467- 66 2.35 74 2.35 77 2.36 109 2.36
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.736 0.248 0.703- 112 2.29 76 2.32 68 2.32
81 0.560 0.624 0.605- 85 2.38 93 2.38 84 2.38 52 2.39
82 0.688 0.625 0.402- 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 0.692 0.617 0.665- 96 2.33 113 2.37 81 2.38 88 2.40
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.467- 117 2.31 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.723 0.500 0.738- 120 2.34 76 2.40 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.402- 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 0.683 0.885 0.668- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.562 0.746 0.534- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.467- 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 0.734 0.752 0.705- 128 2.29 84 2.33 92 2.33
97 0.812 0.120 0.604- 101 2.38 68 2.40 100 2.40 109 2.41
98 0.938 0.125 0.402- 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 0.942 0.116 0.668- 112 2.33 1 2.36 104 2.37 97 2.40
101 0.813 1.000 0.531- 102 2.33 70 2.34 97 2.38 121 2.38
102 0.938 0.000 0.467- 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 0.981 1.000 0.737- 8 2.34 124 2.37 100 2.37
105 0.811 0.373 0.592- 117 2.34 109 2.35 76 2.37 108 2.40
106 0.938 0.375 0.402- 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 0.372 0.663- 112 2.31 120 2.33 9 2.37 105 2.40
109 0.813 0.244 0.533- 105 2.35 110 2.36 78 2.36 97 2.41
110 0.938 0.250 0.467- 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 0.885 0.245 0.710- 80 2.29 108 2.31 100 2.33
113 0.810 0.627 0.592- 117 2.34 125 2.34 84 2.37 116 2.39
114 0.938 0.625 0.402- 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 0.662- 128 2.31 120 2.33 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.31 118 2.32 113 2.34 105 2.34
118 0.938 0.500 0.467- 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 0.866 0.499 0.698- 108 2.33 116 2.33 88 2.34
121 0.812 0.880 0.604- 101 2.38 92 2.40 124 2.41 125 2.41
122 0.938 0.875 0.402- 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 0.942 0.884 0.668- 128 2.33 25 2.36 104 2.37 121 2.41
125 0.812 0.756 0.533- 113 2.34 94 2.36 126 2.36 121 2.41
126 0.938 0.750 0.467- 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 0.755 0.707- 96 2.29 116 2.31 124 2.33
129 0.760 0.759 0.933- 132 1.49 130 1.50 131 1.50 133 1.50
130 0.801 0.673 0.919- 129 1.50
131 0.669 0.760 0.907- 129 1.50
132 0.813 0.829 0.902- 129 1.49
133 0.757 0.774 0.004- 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)
0.063718790 0.130587890 0.599784960
0.187506900 0.125016520 0.402451220
0.062506900 0.125016520 0.336657170
0.190408670 0.132936880 0.666807550
0.062637610 0.000156130 0.535812790
0.187506900 0.000016520 0.467483830
0.062506900 0.000016520 0.270814360
0.127054620 0.004401940 0.704062770
0.065432350 0.374769900 0.603243130
0.187506900 0.375016520 0.402451220
0.062506900 0.375016520 0.336657170
0.193844150 0.366058360 0.667682240
0.062596140 0.253164540 0.533053660
0.187506900 0.250016520 0.467483830
0.062506900 0.250016520 0.270814360
0.228851490 0.248675930 0.737496400
0.063010470 0.623491610 0.601289870
0.187506900 0.625016520 0.402451220
0.062506900 0.625016520 0.336657170
0.191895780 0.622857200 0.664022160
0.062904750 0.498570000 0.535493490
0.187506900 0.500016520 0.467483830
0.062506900 0.500016520 0.270814360
0.257429530 0.495565310 0.700546560
0.061914100 0.868646350 0.597818630
0.187506900 0.875016520 0.402451220
0.062506900 0.875016520 0.336657170
0.187203270 0.875912940 0.663341470
0.062314730 0.745817800 0.532343950
0.187506900 0.750016520 0.467483830
0.062506900 0.750016520 0.270814360
0.256424690 0.750128420 0.700703530
0.311232910 0.119286460 0.597899140
0.437506900 0.125016520 0.402451220
0.312506900 0.125016520 0.336657170
0.438014110 0.124165520 0.662389820
0.312321200 0.000671670 0.529429840
0.437506900 0.000016520 0.467483830
0.312506900 0.000016520 0.270814360
0.499482150 0.996315510 0.704064460
0.312594420 0.374131760 0.593926270
0.437506900 0.375016520 0.402451220
0.312506900 0.375016520 0.336657170
0.432679910 0.383505670 0.666147790
0.312108150 0.246166840 0.532596140
0.437506900 0.250016520 0.467483830
0.312506900 0.250016520 0.270814360
0.374178130 0.252381540 0.701301820
0.315798340 0.626106440 0.593141320
0.437506900 0.625016520 0.402451220
0.312506900 0.625016520 0.336657170
0.430112970 0.623191540 0.667900140
0.312692670 0.499885150 0.530196840
0.437506900 0.500016520 0.467483830
0.312506900 0.500016520 0.270814360
0.401271960 0.501461920 0.736203980
0.313465690 0.881284190 0.597917840
0.437506900 0.875016520 0.402451220
0.312506900 0.875016520 0.336657170
0.435396270 0.868239850 0.665947090
0.312782190 0.754177690 0.532544020
0.437506900 0.750016520 0.467483830
0.312506900 0.750016520 0.270814360
0.401219060 0.748052880 0.732578890
0.563423220 0.130990990 0.597031240
0.687506900 0.125016520 0.402451220
0.562506900 0.125016520 0.336657170
0.682409070 0.115030100 0.667390490
0.562377960 0.000060320 0.535263380
0.687506900 0.000016520 0.467483830
0.562506900 0.000016520 0.270814360
0.644549490 0.000359800 0.738800700
0.562064940 0.377001590 0.603337680
0.687506900 0.375016520 0.402451220
0.562506900 0.375016520 0.336657170
0.692603890 0.383436500 0.664838080
0.562785470 0.255247190 0.533068670
0.687506900 0.250016520 0.467483830
0.562506900 0.250016520 0.270814360
0.736024080 0.248075120 0.702713950
0.560452290 0.624010410 0.604905180
0.687506900 0.625016520 0.402451220
0.562506900 0.625016520 0.336657170
0.692266450 0.616884440 0.665021370
0.562035810 0.501036800 0.535869090
0.687506900 0.500016520 0.467483830
0.562506900 0.500016520 0.270814360
0.722814270 0.499951340 0.737951480
0.561823090 0.869961950 0.598822050
0.687506900 0.875016520 0.402451220
0.562506900 0.875016520 0.336657170
0.682586270 0.884825980 0.668050330
0.562472640 0.745519930 0.533833710
0.687506900 0.750016520 0.467483830
0.562506900 0.750016520 0.270814360
0.734203570 0.751643790 0.705292540
0.812458500 0.119523670 0.603593630
0.937506900 0.125016520 0.402451220
0.812506900 0.125016520 0.336657170
0.941960790 0.116126530 0.668117280
0.812840900 0.999913290 0.530963180
0.937506900 0.000016520 0.467483830
0.812506900 0.000016520 0.270814360
0.981485730 0.999709400 0.736918360
0.810629020 0.373488300 0.592131970
0.937506900 0.375016520 0.402451220
0.812506900 0.375016520 0.336657170
0.933743400 0.372063920 0.662694680
0.812661430 0.243536200 0.533153110
0.937506900 0.250016520 0.467483830
0.812506900 0.250016520 0.270814360
0.884805700 0.244874520 0.709946600
0.809880410 0.626555160 0.592084100
0.937506900 0.625016520 0.402451220
0.812506900 0.625016520 0.336657170
0.933001410 0.626014940 0.662415170
0.812330450 0.500013190 0.529654670
0.937506900 0.500016520 0.467483830
0.812506900 0.500016520 0.270814360
0.865676090 0.498866780 0.698481520
0.812210130 0.880245870 0.603754000
0.937506900 0.875016520 0.402451220
0.812506900 0.875016520 0.336657170
0.942333150 0.883819690 0.667824380
0.812496040 0.756410650 0.533167030
0.937506900 0.750016520 0.467483830
0.812506900 0.750016520 0.270814360
0.883050010 0.754767240 0.706657700
0.760113630 0.759422300 0.932854240
0.800827820 0.672965170 0.918595660
0.668742200 0.760279550 0.907090720
0.813197170 0.829033950 0.901929790
0.757025240 0.774354640 0.004028780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06371879 0.13058789 0.59978496
0.18750690 0.12501652 0.40245122
0.06250690 0.12501652 0.33665717
0.19040867 0.13293688 0.66680755
0.06263761 0.00015613 0.53581279
0.18750690 0.00001652 0.46748383
0.06250690 0.00001652 0.27081436
0.12705462 0.00440194 0.70406277
0.06543235 0.37476990 0.60324313
0.18750690 0.37501652 0.40245122
0.06250690 0.37501652 0.33665717
0.19384415 0.36605836 0.66768224
0.06259614 0.25316454 0.53305366
0.18750690 0.25001652 0.46748383
0.06250690 0.25001652 0.27081436
0.22885149 0.24867593 0.73749640
0.06301047 0.62349161 0.60128987
0.18750690 0.62501652 0.40245122
0.06250690 0.62501652 0.33665717
0.19189578 0.62285720 0.66402216
0.06290475 0.49857000 0.53549349
0.18750690 0.50001652 0.46748383
0.06250690 0.50001652 0.27081436
0.25742953 0.49556531 0.70054656
0.06191410 0.86864635 0.59781863
0.18750690 0.87501652 0.40245122
0.06250690 0.87501652 0.33665717
0.18720327 0.87591294 0.66334147
0.06231473 0.74581780 0.53234395
0.18750690 0.75001652 0.46748383
0.06250690 0.75001652 0.27081436
0.25642469 0.75012842 0.70070353
0.31123291 0.11928646 0.59789914
0.43750690 0.12501652 0.40245122
0.31250690 0.12501652 0.33665717
0.43801411 0.12416552 0.66238982
0.31232120 0.00067167 0.52942984
0.43750690 0.00001652 0.46748383
0.31250690 0.00001652 0.27081436
0.49948215 0.99631551 0.70406446
0.31259442 0.37413176 0.59392627
0.43750690 0.37501652 0.40245122
0.31250690 0.37501652 0.33665717
0.43267991 0.38350567 0.66614779
0.31210815 0.24616684 0.53259614
0.43750690 0.25001652 0.46748383
0.31250690 0.25001652 0.27081436
0.37417813 0.25238154 0.70130182
0.31579834 0.62610644 0.59314132
0.43750690 0.62501652 0.40245122
0.31250690 0.62501652 0.33665717
0.43011297 0.62319154 0.66790014
0.31269267 0.49988515 0.53019684
0.43750690 0.50001652 0.46748383
0.31250690 0.50001652 0.27081436
0.40127196 0.50146192 0.73620398
0.31346569 0.88128419 0.59791784
0.43750690 0.87501652 0.40245122
0.31250690 0.87501652 0.33665717
0.43539627 0.86823985 0.66594709
0.31278219 0.75417769 0.53254402
0.43750690 0.75001652 0.46748383
0.31250690 0.75001652 0.27081436
0.40121906 0.74805288 0.73257889
0.56342322 0.13099099 0.59703124
0.68750690 0.12501652 0.40245122
0.56250690 0.12501652 0.33665717
0.68240907 0.11503010 0.66739049
0.56237796 0.00006032 0.53526338
0.68750690 0.00001652 0.46748383
0.56250690 0.00001652 0.27081436
0.64454949 0.00035980 0.73880070
0.56206494 0.37700159 0.60333768
0.68750690 0.37501652 0.40245122
0.56250690 0.37501652 0.33665717
0.69260389 0.38343650 0.66483808
0.56278547 0.25524719 0.53306867
0.68750690 0.25001652 0.46748383
0.56250690 0.25001652 0.27081436
0.73602408 0.24807512 0.70271395
0.56045229 0.62401041 0.60490518
0.68750690 0.62501652 0.40245122
0.56250690 0.62501652 0.33665717
0.69226645 0.61688444 0.66502137
0.56203581 0.50103680 0.53586909
0.68750690 0.50001652 0.46748383
0.56250690 0.50001652 0.27081436
0.72281427 0.49995134 0.73795148
0.56182309 0.86996195 0.59882205
0.68750690 0.87501652 0.40245122
0.56250690 0.87501652 0.33665717
0.68258627 0.88482598 0.66805033
0.56247264 0.74551993 0.53383371
0.68750690 0.75001652 0.46748383
0.56250690 0.75001652 0.27081436
0.73420357 0.75164379 0.70529254
0.81245850 0.11952367 0.60359363
0.93750690 0.12501652 0.40245122
0.81250690 0.12501652 0.33665717
0.94196079 0.11612653 0.66811728
0.81284090 0.99991329 0.53096318
0.93750690 0.00001652 0.46748383
0.81250690 0.00001652 0.27081436
0.98148573 0.99970940 0.73691836
0.81062902 0.37348830 0.59213197
0.93750690 0.37501652 0.40245122
0.81250690 0.37501652 0.33665717
0.93374340 0.37206392 0.66269468
0.81266143 0.24353620 0.53315311
0.93750690 0.25001652 0.46748383
0.81250690 0.25001652 0.27081436
0.88480570 0.24487452 0.70994660
0.80988041 0.62655516 0.59208410
0.93750690 0.62501652 0.40245122
0.81250690 0.62501652 0.33665717
0.93300141 0.62601494 0.66241517
0.81233045 0.50001319 0.52965467
0.93750690 0.50001652 0.46748383
0.81250690 0.50001652 0.27081436
0.86567609 0.49886678 0.69848152
0.81221013 0.88024587 0.60375400
0.93750690 0.87501652 0.40245122
0.81250690 0.87501652 0.33665717
0.94233315 0.88381969 0.66782438
0.81249604 0.75641065 0.53316703
0.93750690 0.75001652 0.46748383
0.81250690 0.75001652 0.27081436
0.88305001 0.75476724 0.70665770
0.76011363 0.75942230 0.93285424
0.80082782 0.67296517 0.91859566
0.66874220 0.76027955 0.90709072
0.81319717 0.82903395 0.90192979
0.75702524 0.77435464 0.00402878
position of ions in cartesian coordinates (Angst):
0.97878943 2.00597103 12.51266585
2.88030849 1.92038877 8.39590516
0.96017349 1.92038877 7.02331495
2.92488281 2.04205405 13.91088576
0.96218134 0.00239833 11.17808356
2.88030849 0.00025377 9.75261026
0.96017349 0.00025377 5.64970751
1.95169618 0.06761855 14.68810118
1.00511156 5.75687042 12.58480992
2.88030849 5.76065877 8.39590516
0.96017349 5.76065877 7.02331495
2.97765550 5.62305175 13.92913348
0.96154431 3.88888075 11.12052281
2.88030849 3.84052377 9.75261026
0.96017349 3.84052377 5.64970751
3.51540605 3.81993085 15.38559090
0.96790887 9.57750450 12.54406116
2.88030849 9.60092877 8.39590516
0.96017349 9.60092877 7.02331495
2.94772643 9.56775928 13.85277718
0.96628490 7.65857366 11.17142235
2.88030849 7.68079377 9.75261026
0.96017349 7.68079377 5.64970751
3.95439560 7.61241837 14.61474629
0.95106744 13.34334607 12.47164443
2.88030849 13.44119877 8.39590516
0.96017349 13.44119877 7.02331495
2.87564441 13.45496874 13.83857668
0.95722155 11.45656689 11.10571690
2.88030849 11.52106377 9.75261026
0.96017349 11.52106377 5.64970751
3.93896018 11.52278267 14.61802099
4.78087363 1.83236885 12.47332403
6.72057849 1.92038877 8.39590516
4.80044349 1.92038877 7.02331495
6.72836978 1.90731649 13.81872343
4.79759094 0.01031758 11.04492297
6.72057849 0.00025377 9.75261026
4.80044349 0.00025377 5.64970751
7.67258526 15.30448225 14.68813644
4.80178789 5.74706790 12.39044233
6.72057849 5.76065877 8.39590516
4.80044349 5.76065877 7.02331495
6.64643071 5.89106128 13.89712190
4.79431826 3.78138852 11.11097806
6.72057849 3.84052377 9.75261026
4.80044349 3.84052377 5.64970751
5.74778019 3.87685303 14.63050246
4.85100356 9.61767111 12.37406677
6.72057849 9.60092877 8.39590516
4.80044349 9.60092877 7.02331495
6.60699974 9.57289510 13.93367929
4.80329712 7.67877578 11.06092406
6.72057849 7.68079377 9.75261026
4.80044349 7.68079377 5.64970751
6.16397068 7.70299667 15.35862853
4.81517154 13.53747695 12.47371414
6.72057849 13.44119877 8.39590516
4.80044349 13.44119877 7.02331495
6.68815694 13.33710180 13.89293492
4.80467224 11.58498383 11.10989074
6.72057849 11.52106377 9.75261026
4.80044349 11.52106377 5.64970751
6.16315808 11.49090013 15.28300220
8.65478916 2.01216308 12.45521797
10.56084849 1.92038877 8.39590516
8.64071349 1.92038877 7.02331495
10.48254032 1.76698657 13.92304701
8.63873283 0.00092658 11.16662181
10.56084849 0.00025377 9.75261026
8.64071349 0.00025377 5.64970751
9.90097628 0.00552692 15.41280110
8.63392451 5.79115158 12.58678241
10.56084849 5.76065877 8.39590516
8.64071349 5.76065877 7.02331495
10.63914376 5.88999875 13.86979884
8.64499263 3.92087251 11.12083595
10.56084849 3.84052377 9.75261026
8.64071349 3.84052377 5.64970751
11.30612477 3.81070176 14.65996221
8.60915246 9.58547383 12.61948347
10.56084849 9.60092877 8.39590516
8.64071349 9.60092877 7.02331495
10.63396032 9.47601123 13.87362262
8.63347704 7.69646637 11.17925809
10.56084849 7.68079377 9.75261026
8.64071349 7.68079377 5.64970751
11.10320783 7.67979253 15.39508474
8.63020943 13.36355511 12.49257770
10.56084849 13.44119877 8.39590516
8.64071349 13.44119877 7.02331495
10.48526230 13.59188266 13.93681254
8.64018722 11.45199129 11.13679615
10.56084849 11.52106377 9.75261026
8.64071349 11.52106377 5.64970751
11.27815978 11.54606039 14.71375655
12.48024002 1.83601266 12.59212202
14.40111849 1.92038877 8.39590516
12.48098349 1.92038877 7.02331495
14.46953505 1.78382892 13.93820925
12.48611409 15.35974804 11.07691138
14.40111849 0.00025377 9.75261026
12.48098349 0.00025377 5.64970751
15.07668082 15.35661607 15.37353187
12.45213723 5.73718366 12.35300979
14.40111849 5.76065877 8.39590516
12.48098349 5.76065877 7.02331495
14.34330707 5.71530364 13.82508340
12.48335724 3.74097905 11.12259753
14.40111849 3.84052377 9.75261026
12.48098349 3.84052377 5.64970751
13.59157114 3.76153709 14.81084917
12.44063777 9.62456394 12.35201113
14.40111849 9.60092877 8.39590516
12.48098349 9.60092877 7.02331495
14.33190930 9.61626557 13.81925228
12.47827303 7.68074261 11.04961335
14.40111849 7.68079377 9.75261026
12.48098349 7.68079377 5.64970751
13.29771967 7.66313252 14.57166559
12.47642478 13.52152723 12.59546765
14.40111849 13.44119877 8.39590516
12.48098349 13.44119877 7.02331495
14.47525490 13.57642496 13.93209879
12.48081667 11.61928451 11.12288793
14.40111849 11.52106377 9.75261026
12.48098349 11.52106377 5.64970751
13.56460185 11.59403996 14.74223640
11.67616628 11.66554670 19.46113053
12.30158021 10.33747181 19.16366917
10.27260243 11.67871499 18.92365403
12.49158678 12.73485683 18.81598712
11.62872527 11.89492357 0.08404809
--------------------------------------------------------------------------------------------------------
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 170281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12470. 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 1596
Maximum index for augmentation-charges 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0472: real time 0.0472
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.2494: real time 1.2858
SETDIJ: cpu time 0.0842: real time 0.0841
EDDAV: cpu time 15.4023: real time 33.5294
DOS: cpu time 0.0027: real time 0.0084
--------------------------------------------
LOOP: cpu time 16.7412: real time 34.9103
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528610E+04 (-0.1224573E+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 = 25511.31035459
-Hartree energ DENC = -38073.45581980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36801879
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01208826
eigenvalues EBANDS = -424.66875414
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.60979651 eV
energy without entropy = 1528.59770825 energy(sigma->0) = 1528.60576709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 10.6048: real time 14.8368
DOS: cpu time 0.0070: real time 0.0250
--------------------------------------------
LOOP: cpu time 10.6124: real time 14.8625
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2025077E+04 (-0.1941968E+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 = 25511.31035459
-Hartree energ DENC = -38073.45581980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36801879
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03564560
eigenvalues EBANDS = -2449.76948544
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.46737744 eV
energy without entropy = -496.50302304 energy(sigma->0) = -496.47925931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 18.9160: real time 35.9112
DOS: cpu time 0.0013: real time 0.0018
--------------------------------------------
LOOP: cpu time 18.9179: real time 35.9137
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1697203E+03 (-0.1649607E+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 = 25511.31035459
-Hartree energ DENC = -38073.45581980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36801879
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.09680766
eigenvalues EBANDS = -2619.35735561
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.18770087 eV
energy without entropy = -666.09089321 energy(sigma->0) = -666.15543165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 24.2367: real time 36.1653
DOS: cpu time 0.0130: real time 0.0891
--------------------------------------------
LOOP: cpu time 24.2513: real time 36.2560
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8212322E+01 (-0.8150451E+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 = 25511.31035459
-Hartree energ DENC = -38073.45581980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36801879
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11412917
eigenvalues EBANDS = -2627.55235602
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.40002280 eV
energy without entropy = -674.28589363 energy(sigma->0) = -674.36197974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 7.5492: real time 27.5685
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.3344: real time 2.8079
MIXING: cpu time 0.0378: real time 0.0979
--------------------------------------------
LOOP: cpu time 7.9288: real time 30.4855
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2165550E+00 (-0.2158639E+00)
number of electron 519.9999959 magnetization
augmentation part -30.8607393 magnetization
Broyden mixing:
rms(total) = 0.41046E+01 rms(broyden)= 0.41043E+01
rms(prec ) = 0.42898E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38073.45581980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36801879
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11571930
eigenvalues EBANDS = -2627.76732089
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.61657780 eV
energy without entropy = -674.50085850 energy(sigma->0) = -674.57800470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.9931: real time 1.3530
SETDIJ: cpu time 0.0867: real time 0.1004
EDDAV: cpu time 20.1734: real time 32.1075
DOS: cpu time 0.0134: real time 0.0287
CHARGE: cpu time 0.2303: real time 0.7570
MIXING: cpu time 0.0994: real time 0.1040
--------------------------------------------
LOOP: cpu time 21.6017: real time 34.4564
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1360505E+02 (-0.2004208E+01)
number of electron 519.9999961 magnetization
augmentation part -30.4806151 magnetization
Broyden mixing:
rms(total) = 0.24438E+01 rms(broyden)= 0.24438E+01
rms(prec ) = 0.25178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3344
2.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38324.42929002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.95022239
PAW double counting = 25099.18534134 -22835.96293108
entropy T*S EENTRO = -0.05136585
eigenvalues EBANDS = -2371.39551229
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.01152358 eV
energy without entropy = -660.96015773 energy(sigma->0) = -660.99440163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.4630: real time 1.5544
SETDIJ: cpu time 0.2135: real time 0.2216
EDDAV: cpu time 9.9349: real time 19.3036
DOS: cpu time 0.0120: real time 0.0396
CHARGE: cpu time 0.3838: real time 2.6384
MIXING: cpu time 0.0785: real time 0.1150
--------------------------------------------
LOOP: cpu time 12.0977: real time 23.9015
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3653672E+01 (-0.1852051E+01)
number of electron 519.9999960 magnetization
augmentation part -30.0521455 magnetization
Broyden mixing:
rms(total) = 0.53045E+00 rms(broyden)= 0.53038E+00
rms(prec ) = 0.63110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
0.7425 2.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38526.56523631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.46070561
PAW double counting = 53099.27102065 -50843.17699989
entropy T*S EENTRO = 0.08841689
eigenvalues EBANDS = -2180.10680372
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.35785128 eV
energy without entropy = -657.44626817 energy(sigma->0) = -657.38732357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.3757: real time 1.7323
SETDIJ: cpu time 0.1391: real time 0.1490
EDDAV: cpu time 13.6620: real time 24.3516
DOS: cpu time 0.0194: real time 0.0715
CHARGE: cpu time 1.0770: real time 2.9074
MIXING: cpu time 0.0466: real time 0.0466
--------------------------------------------
LOOP: cpu time 16.3211: real time 29.2598
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1910697E+00 (-0.4756725E+00)
number of electron 519.9999959 magnetization
augmentation part -30.0591044 magnetization
Broyden mixing:
rms(total) = 0.38752E+00 rms(broyden)= 0.38744E+00
rms(prec ) = 0.59792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.4545 0.6477 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38542.21204568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.00928101
PAW double counting = 57159.41562299 -54903.37769698
entropy T*S EENTRO = 0.02736650
eigenvalues EBANDS = -2166.98534345
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.54892093 eV
energy without entropy = -657.57628743 energy(sigma->0) = -657.55804309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.8975: real time 0.9604
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 8.9448: real time 36.0105
DOS: cpu time 0.0031: real time 0.0106
CHARGE: cpu time 0.2364: real time 3.9348
MIXING: cpu time 0.1017: real time 0.2815
--------------------------------------------
LOOP: cpu time 10.2728: real time 41.2870
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3756879E+00 (-0.2205944E+00)
number of electron 519.9999959 magnetization
augmentation part -30.0668268 magnetization
Broyden mixing:
rms(total) = 0.22949E+00 rms(broyden)= 0.22942E+00
rms(prec ) = 0.30408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
2.4441 0.9696 0.9696 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38546.84545755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.56860293
PAW double counting = 57898.95306378 -55642.71838489
entropy T*S EENTRO = 0.06259069
eigenvalues EBANDS = -2162.64889883
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17323302 eV
energy without entropy = -657.23582371 energy(sigma->0) = -657.19409658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.1927: real time 1.7415
SETDIJ: cpu time 0.0992: real time 0.1191
EDDAV: cpu time 11.1842: real time 18.9200
DOS: cpu time 0.0162: real time 0.0330
CHARGE: cpu time 0.5093: real time 1.3593
MIXING: cpu time 0.1182: real time 0.2466
--------------------------------------------
LOOP: cpu time 13.1213: real time 22.4210
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4234507E-01 (-0.8222653E-01)
number of electron 519.9999960 magnetization
augmentation part -30.0781349 magnetization
Broyden mixing:
rms(total) = 0.15050E+00 rms(broyden)= 0.15048E+00
rms(prec ) = 0.19240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.3986 1.2375 1.2375 0.5248 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38551.28297322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.36865620
PAW double counting = 58096.96621749 -55840.45280731
entropy T*S EENTRO = 0.04485223
eigenvalues EBANDS = -2158.62997763
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13088795 eV
energy without entropy = -657.17574018 energy(sigma->0) = -657.14583869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 2.8040: real time 5.9517
SETDIJ: cpu time 0.3872: real time 0.9173
EDDAV: cpu time 18.4003: real time 30.6994
DOS: cpu time 0.0051: real time 0.0259
CHARGE: cpu time 0.3255: real time 1.8648
MIXING: cpu time 0.3939: real time 0.3941
--------------------------------------------
LOOP: cpu time 22.3265: real time 39.8704
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1768713E-01 (-0.2858660E-01)
number of electron 519.9999960 magnetization
augmentation part -30.0899123 magnetization
Broyden mixing:
rms(total) = 0.85380E-01 rms(broyden)= 0.85366E-01
rms(prec ) = 0.11864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.3173 1.3899 1.3899 0.7888 0.4343 0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38558.58066881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.23115938
PAW double counting = 58043.61784162 -55786.80092861
entropy T*S EENTRO = 0.01689778
eigenvalues EBANDS = -2151.72764011
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11320082 eV
energy without entropy = -657.13009859 energy(sigma->0) = -657.11883341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.8410: real time 1.9180
SETDIJ: cpu time 0.1912: real time 0.2072
EDDAV: cpu time 9.4075: real time 24.9342
DOS: cpu time 0.0166: real time 0.0580
CHARGE: cpu time 0.1430: real time 1.4666
MIXING: cpu time 0.1670: real time 0.6729
--------------------------------------------
LOOP: cpu time 11.7772: real time 29.2677
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3529166E-03 (-0.1100471E-01)
number of electron 519.9999960 magnetization
augmentation part -30.0934714 magnetization
Broyden mixing:
rms(total) = 0.66396E-01 rms(broyden)= 0.66382E-01
rms(prec ) = 0.97243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.0391 2.0391 1.3435 0.9391 0.4837 0.3136 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38563.48022980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.16193419
PAW double counting = 57906.68632553 -55649.75181768
entropy T*S EENTRO = 0.03544136
eigenvalues EBANDS = -2147.03308982
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11284790 eV
energy without entropy = -657.14828926 energy(sigma->0) = -657.12466169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.4637: real time 4.4965
SETDIJ: cpu time 0.0853: real time 0.3832
EDDAV: cpu time 13.4087: real time 32.0327
DOS: cpu time 0.0257: real time 0.0627
CHARGE: cpu time 0.8463: real time 1.8453
MIXING: cpu time 0.4245: real time 1.1923
--------------------------------------------
LOOP: cpu time 16.2584: real time 40.0274
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3495499E-02 (-0.4822644E-02)
number of electron 519.9999960 magnetization
augmentation part -30.0972114 magnetization
Broyden mixing:
rms(total) = 0.39221E-01 rms(broyden)= 0.39213E-01
rms(prec ) = 0.55842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.2248 2.2248 1.2972 0.9654 0.7181 0.4768 0.3281 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38569.03521089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.05725995
PAW double counting = 57717.34161925 -55460.29961861
entropy T*S EENTRO = 0.03466827
eigenvalues EBANDS = -2141.68600717
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10935240 eV
energy without entropy = -657.14402067 energy(sigma->0) = -657.12090849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 3.5187: real time 7.5434
SETDIJ: cpu time 0.1950: real time 0.2000
EDDAV: cpu time 8.3519: real time 17.4580
DOS: cpu time 0.0012: real time 0.0013
CHARGE: cpu time 0.2266: real time 3.2538
MIXING: cpu time 0.1003: real time 0.2752
--------------------------------------------
LOOP: cpu time 12.4062: real time 28.7533
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1195045E-02 (-0.1854806E-02)
number of electron 519.9999960 magnetization
augmentation part -30.0990108 magnetization
Broyden mixing:
rms(total) = 0.26501E-01 rms(broyden)= 0.26497E-01
rms(prec ) = 0.36975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.4550 2.4550 1.3088 1.3088 0.9189 0.4658 0.4658 0.3172 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25511.31035459
-Hartree energ DENC = -38573.25750905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.94256732
PAW double counting = 57613.60364995 -55356.51429813
entropy T*S EENTRO = 0.02622049
eigenvalues EBANDS = -2137.61611000
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10815735 eV
energy without entropy = -657.13437784 energy(sigma->0) = -657.11689752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1924: real time 1.5717
SETDIJ: cpu time 0.1463: real time 0.1582