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 2021.11.16 20:57:45
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 Mo_sv 02Feb2006
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Mo_sv 02Feb2006
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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 9 10.129 3.559 0.15E-04 0.17E-04 0.57E-07
0 9 10.129 20.730 0.48E-04 0.15E-04 0.66E-07
1 9 10.129 3.279 0.16E-05 0.10E-04 0.27E-07
1 9 10.129 4.693 0.32E-03 0.57E-04 0.21E-06
2 9 10.129 67.616 0.48E-03 0.12E-03 0.44E-06
2 9 10.129 62.420 0.48E-03 0.12E-03 0.45E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.0181 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: O on Mo (VASP)
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 0.083 0.083 0.200- 104 2.72 80 2.72 32 2.72 8 2.72
2 0.250 0.250 0.800- 7 2.72 19 2.72 43 2.72 55 2.72
3 0.083 0.083 0.527- 100 2.72 76 2.72 28 2.72 4 2.72 102 2.72 30 2.72 78 2.72 6 2.72
4 0.250 0.250 0.473- 3 2.72 15 2.72 39 2.72 51 2.72 5 2.72 41 2.72 17 2.72 53 2.72
5 0.083 0.083 0.418- 108 2.72 84 2.72 36 2.72 12 2.72 100 2.72 76 2.72 28 2.72 4 2.72
6 0.250 0.250 0.582- 11 2.72 23 2.72 47 2.72 59 2.72 39 2.72 15 2.72 51 2.72 3 2.72
7 0.083 0.083 0.745- 98 2.72 74 2.72 26 2.72 2 2.72 106 2.72 34 2.72 82 2.72 10 2.72
8 0.250 0.250 0.255- 1 2.72 13 2.72 37 2.72 49 2.72 9 2.72 45 2.72 21 2.72 57 2.72
9 0.083 0.083 0.309- 108 2.72 84 2.72 36 2.72 12 2.72 104 2.72 80 2.72 32 2.72 8 2.72
10 0.250 0.250 0.691- 11 2.72 23 2.72 47 2.72 59 2.72 43 2.72 19 2.72 55 2.72 7 2.72
11 0.083 0.083 0.636- 102 2.72 106 2.72 78 2.72 82 2.72 30 2.72 34 2.72 6 2.72 10 2.72
12 0.250 0.250 0.364- 5 2.72 9 2.72 17 2.72 21 2.72 41 2.72 45 2.72 53 2.72 57 2.72
13 0.083 0.417 0.200- 92 2.72 80 2.72 20 2.72 8 2.72
14 0.250 0.583 0.800- 19 2.72 55 2.72 31 2.72 67 2.72
15 0.083 0.417 0.527- 88 2.72 76 2.72 16 2.72 4 2.72 90 2.72 18 2.72 78 2.72 6 2.72
16 0.250 0.583 0.473- 15 2.72 51 2.72 27 2.72 63 2.72 53 2.72 17 2.72 29 2.72 65 2.72
17 0.083 0.417 0.418- 96 2.72 84 2.72 24 2.72 12 2.72 88 2.72 76 2.72 16 2.72 4 2.72
18 0.250 0.583 0.582- 23 2.72 59 2.72 35 2.72 71 2.72 15 2.72 51 2.72 63 2.72 27 2.72
19 0.083 0.417 0.745- 86 2.72 74 2.72 14 2.72 2 2.72 94 2.72 22 2.72 82 2.72 10 2.72
20 0.250 0.583 0.255- 13 2.72 49 2.72 25 2.72 61 2.72 57 2.72 21 2.72 33 2.72 69 2.72
21 0.083 0.417 0.309- 96 2.72 84 2.72 24 2.72 12 2.72 92 2.72 80 2.72 20 2.72 8 2.72
22 0.250 0.583 0.691- 23 2.72 59 2.72 35 2.72 71 2.72 19 2.72 55 2.72 67 2.72 31 2.72
23 0.083 0.417 0.636- 90 2.72 94 2.72 78 2.72 82 2.72 18 2.72 22 2.72 6 2.72 10 2.72
24 0.250 0.583 0.364- 17 2.72 21 2.72 53 2.72 57 2.72 29 2.72 33 2.72 65 2.72 69 2.72
25 0.083 0.750 0.200- 92 2.72 104 2.72 20 2.72 32 2.72
26 0.250 0.917 0.800- 7 2.72 43 2.72 31 2.72 67 2.72
27 0.083 0.750 0.527- 88 2.72 100 2.72 16 2.72 28 2.72 90 2.72 102 2.72 18 2.72 30 2.72
28 0.250 0.917 0.473- 3 2.72 39 2.72 27 2.72 63 2.72 41 2.72 5 2.72 29 2.72 65 2.72
29 0.083 0.750 0.418- 96 2.72 108 2.72 24 2.72 36 2.72 100 2.72 88 2.72 28 2.72 16 2.72
30 0.250 0.917 0.582- 11 2.72 47 2.72 35 2.72 71 2.72 3 2.72 39 2.72 63 2.72 27 2.72
31 0.083 0.750 0.745- 86 2.72 98 2.72 14 2.72 26 2.72 94 2.72 106 2.72 22 2.72 34 2.72
32 0.250 0.917 0.255- 1 2.72 37 2.72 25 2.72 61 2.72 45 2.72 9 2.72 33 2.72 69 2.72
33 0.083 0.750 0.309- 96 2.72 108 2.72 24 2.72 36 2.72 104 2.72 92 2.72 32 2.72 20 2.72
34 0.250 0.917 0.691- 11 2.72 47 2.72 35 2.72 71 2.72 7 2.72 43 2.72 67 2.72 31 2.72
35 0.083 0.750 0.636- 90 2.72 94 2.72 102 2.72 106 2.72 18 2.72 22 2.72 30 2.72 34 2.72
36 0.250 0.917 0.364- 5 2.72 9 2.72 41 2.72 45 2.72 29 2.72 33 2.72 65 2.72 69 2.72
37 0.417 0.083 0.200- 68 2.72 44 2.72 32 2.72 8 2.72
38 0.583 0.250 0.800- 43 2.72 55 2.72 79 2.72 91 2.72
39 0.417 0.083 0.527- 64 2.72 40 2.72 28 2.72 4 2.72 66 2.72 30 2.72 42 2.72 6 2.72
40 0.583 0.250 0.473- 39 2.72 51 2.72 75 2.72 87 2.72 41 2.72 53 2.72 77 2.72 89 2.72
41 0.417 0.083 0.418- 72 2.72 48 2.72 36 2.72 12 2.72 64 2.72 40 2.72 28 2.72 4 2.72
42 0.583 0.250 0.582- 47 2.72 59 2.72 83 2.72 95 2.72 51 2.72 39 2.72 87 2.72 75 2.72
43 0.417 0.083 0.745- 62 2.72 38 2.72 26 2.72 2 2.72 70 2.72 34 2.72 46 2.72 10 2.72
44 0.583 0.250 0.255- 37 2.72 49 2.72 73 2.72 85 2.72 45 2.72 57 2.72 81 2.72 93 2.72
45 0.417 0.083 0.309- 72 2.72 48 2.72 36 2.72 12 2.72 68 2.72 44 2.72 32 2.72 8 2.72
46 0.583 0.250 0.691- 47 2.72 59 2.72 83 2.72 95 2.72 55 2.72 43 2.72 91 2.72 79 2.72
47 0.417 0.083 0.636- 66 2.72 70 2.72 42 2.72 46 2.72 30 2.72 34 2.72 6 2.72 10 2.72
48 0.583 0.250 0.364- 41 2.72 45 2.72 53 2.72 57 2.72 77 2.72 81 2.72 89 2.72 93 2.72
49 0.417 0.417 0.200- 56 2.72 44 2.72 20 2.72 8 2.72
50 0.583 0.583 0.800- 55 2.72 67 2.72 91 2.72 103 2.72
51 0.417 0.417 0.527- 52 2.72 40 2.72 16 2.72 4 2.72 54 2.72 18 2.72 42 2.72 6 2.72
52 0.583 0.583 0.473- 51 2.72 63 2.72 87 2.72 99 2.72 53 2.72 89 2.72 65 2.72 101 2.72
53 0.417 0.417 0.418- 60 2.72 48 2.72 24 2.72 12 2.72 52 2.72 40 2.72 16 2.72 4 2.72
54 0.583 0.583 0.582- 59 2.72 71 2.72 95 2.72 107 2.72 51 2.72 63 2.72 87 2.72 99 2.72
55 0.417 0.417 0.745- 50 2.72 38 2.72 14 2.72 2 2.72 58 2.72 22 2.72 46 2.72 10 2.72
56 0.583 0.583 0.255- 49 2.72 61 2.72 85 2.72 97 2.72 57 2.72 93 2.72 69 2.72 105 2.72
57 0.417 0.417 0.309- 60 2.72 48 2.72 24 2.72 12 2.72 56 2.72 44 2.72 20 2.72 8 2.72
58 0.583 0.583 0.691- 59 2.72 71 2.72 95 2.72 107 2.72 55 2.72 67 2.72 91 2.72 103 2.72
59 0.417 0.417 0.636- 54 2.72 58 2.72 42 2.72 46 2.72 18 2.72 22 2.72 6 2.72 10 2.72
60 0.583 0.583 0.364- 53 2.72 57 2.72 65 2.72 69 2.72 89 2.72 93 2.72 101 2.72 105 2.72
61 0.417 0.750 0.200- 56 2.72 68 2.72 20 2.72 32 2.72
62 0.583 0.917 0.800- 43 2.72 67 2.72 79 2.72 103 2.72
63 0.417 0.750 0.527- 52 2.72 64 2.72 16 2.72 28 2.72 54 2.72 66 2.72 18 2.72 30 2.72
64 0.583 0.917 0.473- 39 2.72 63 2.72 75 2.72 99 2.72 41 2.72 77 2.72 65 2.72 101 2.72
65 0.417 0.750 0.418- 60 2.72 72 2.72 24 2.72 36 2.72 64 2.72 52 2.72 28 2.72 16 2.72
66 0.583 0.917 0.582- 47 2.72 71 2.72 83 2.72 107 2.72 39 2.72 63 2.72 75 2.72 99 2.72
67 0.417 0.750 0.745- 50 2.72 62 2.72 14 2.72 26 2.72 58 2.72 70 2.72 22 2.72 34 2.72
68 0.583 0.917 0.255- 37 2.72 61 2.72 73 2.72 97 2.72 45 2.72 81 2.72 69 2.72 105 2.72
69 0.417 0.750 0.309- 60 2.72 72 2.72 24 2.72 36 2.72 68 2.72 56 2.72 32 2.72 20 2.72
70 0.583 0.917 0.691- 47 2.72 71 2.72 83 2.72 107 2.72 43 2.72 67 2.72 79 2.72 103 2.72
71 0.417 0.750 0.636- 54 2.72 58 2.72 66 2.72 70 2.72 18 2.72 22 2.72 30 2.72 34 2.72
72 0.583 0.917 0.364- 41 2.72 45 2.72 65 2.72 69 2.72 77 2.72 81 2.72 101 2.72 105 2.72
73 0.750 0.083 0.200- 68 2.72 104 2.72 80 2.72 44 2.72
74 0.917 0.250 0.800- 7 2.72 19 2.72 79 2.72 91 2.72
75 0.750 0.083 0.527- 64 2.72 100 2.72 76 2.72 40 2.72 66 2.72 102 2.72 42 2.72 78 2.72
76 0.917 0.250 0.473- 3 2.72 15 2.72 75 2.72 87 2.72 5 2.72 17 2.72 77 2.72 89 2.72
77 0.750 0.083 0.418- 72 2.72 108 2.72 84 2.72 48 2.72 100 2.72 64 2.72 76 2.72 40 2.72
78 0.917 0.250 0.582- 11 2.72 23 2.72 83 2.72 95 2.72 15 2.72 3 2.72 87 2.72 75 2.72
79 0.750 0.083 0.745- 62 2.72 98 2.72 74 2.72 38 2.72 70 2.72 106 2.72 46 2.72 82 2.72
80 0.917 0.250 0.255- 1 2.72 13 2.72 73 2.72 85 2.72 9 2.72 21 2.72 81 2.72 93 2.72
81 0.750 0.083 0.309- 72 2.72 108 2.72 84 2.72 48 2.72 104 2.72 68 2.72 80 2.72 44 2.72
82 0.917 0.250 0.691- 11 2.72 23 2.72 83 2.72 95 2.72 19 2.72 7 2.72 91 2.72 79 2.72
83 0.750 0.083 0.636- 66 2.72 70 2.72 102 2.72 106 2.72 78 2.72 82 2.72 42 2.72 46 2.72
84 0.917 0.250 0.364- 5 2.72 9 2.72 17 2.72 21 2.72 77 2.72 81 2.72 89 2.72 93 2.72
85 0.750 0.417 0.200- 56 2.72 92 2.72 80 2.72 44 2.72
86 0.917 0.583 0.800- 19 2.72 31 2.72 91 2.72 103 2.72
87 0.750 0.417 0.527- 52 2.72 88 2.72 76 2.72 40 2.72 54 2.72 90 2.72 42 2.72 78 2.72
88 0.917 0.583 0.473- 15 2.72 27 2.72 87 2.72 99 2.72 17 2.72 89 2.72 29 2.72 101 2.72
89 0.750 0.417 0.418- 60 2.72 96 2.72 84 2.72 48 2.72 88 2.72 52 2.72 76 2.72 40 2.72
90 0.917 0.583 0.582- 23 2.72 35 2.72 95 2.72 107 2.72 15 2.72 27 2.72 87 2.72 99 2.72
91 0.750 0.417 0.745- 50 2.72 86 2.72 74 2.72 38 2.72 58 2.72 94 2.72 46 2.72 82 2.72
92 0.917 0.583 0.255- 13 2.72 25 2.72 85 2.72 97 2.72 21 2.72 93 2.72 33 2.72 105 2.72
93 0.750 0.417 0.309- 60 2.72 96 2.72 84 2.72 48 2.72 92 2.72 56 2.72 80 2.72 44 2.72
94 0.917 0.583 0.691- 23 2.72 35 2.72 95 2.72 107 2.72 19 2.72 31 2.72 91 2.72 103 2.72
95 0.750 0.417 0.636- 54 2.72 58 2.72 90 2.72 94 2.72 78 2.72 82 2.72 42 2.72 46 2.72
96 0.917 0.583 0.364- 17 2.72 21 2.72 29 2.72 33 2.72 89 2.72 93 2.72 101 2.72 105 2.72
97 0.750 0.750 0.200- 56 2.72 68 2.72 92 2.72 104 2.72
98 0.917 0.917 0.800- 7 2.72 31 2.72 79 2.72 103 2.72
99 0.750 0.750 0.527- 52 2.72 64 2.72 88 2.72 100 2.72 54 2.72 90 2.72 66 2.72 102 2.72
100 0.917 0.917 0.473- 3 2.72 27 2.72 75 2.72 99 2.72 5 2.72 77 2.72 29 2.72 101 2.72
101 0.750 0.750 0.418- 60 2.72 72 2.72 96 2.72 108 2.72 88 2.72 64 2.72 100 2.72 52 2.72
102 0.917 0.917 0.582- 11 2.72 35 2.72 83 2.72 107 2.72 3 2.72 27 2.72 75 2.72 99 2.72
103 0.750 0.750 0.745- 50 2.72 62 2.72 86 2.72 98 2.72 58 2.72 94 2.72 70 2.72 106 2.72
104 0.917 0.917 0.255- 1 2.72 25 2.72 73 2.72 97 2.72 9 2.72 81 2.72 33 2.72 105 2.72
105 0.750 0.750 0.309- 60 2.72 72 2.72 96 2.72 108 2.72 92 2.72 68 2.72 104 2.72 56 2.72
106 0.917 0.917 0.691- 11 2.72 35 2.72 83 2.72 107 2.72 7 2.72 31 2.72 79 2.72 103 2.72
107 0.750 0.750 0.636- 54 2.72 58 2.72 66 2.72 70 2.72 90 2.72 94 2.72 102 2.72 106 2.72
108 0.917 0.917 0.364- 5 2.72 9 2.72 29 2.72 33 2.72 77 2.72 81 2.72 101 2.72 105 2.72
109 0.508 0.496 0.945-
LATTYP: Found a simple tetragonal cell.
ALAT = 9.4382700000
C/A-ratio = 3.0595183227
Lattice vectors:
A1 = ( 9.4382700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.4382700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.8765600000)
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 : 2572.3511
direct lattice vectors reciprocal lattice vectors
9.438270000 0.000000000 0.000000000 0.105951620 0.000000000 0.000000000
0.000000000 9.438270000 0.000000000 0.000000000 0.105951620 0.000000000
0.000000000 0.000000000 28.876560000 0.000000000 0.000000000 0.034630164
length of vectors
9.438270000 9.438270000 28.876560000 0.105951620 0.105951620 0.034630164
position of ions in fractional coordinates (direct lattice)
0.083333330 0.083333330 0.200388250
0.250000000 0.250000000 0.799611750
0.083333330 0.083333330 0.527237430
0.250000000 0.250000000 0.472762570
0.083333330 0.083333330 0.418287700
0.250000000 0.250000000 0.581712300
0.083333330 0.083333330 0.745136890
0.250000000 0.250000000 0.254863110
0.083333330 0.083333330 0.309337980
0.250000000 0.250000000 0.690662020
0.083333330 0.083333330 0.636187160
0.250000000 0.250000000 0.363812840
0.083333330 0.416666670 0.200388250
0.250000000 0.583333330 0.799611750
0.083333330 0.416666670 0.527237430
0.250000000 0.583333330 0.472762570
0.083333330 0.416666670 0.418287700
0.250000000 0.583333330 0.581712300
0.083333330 0.416666670 0.745136890
0.250000000 0.583333330 0.254863110
0.083333330 0.416666670 0.309337980
0.250000000 0.583333330 0.690662020
0.083333330 0.416666670 0.636187160
0.250000000 0.583333330 0.363812840
0.083333330 0.750000000 0.200388250
0.250000000 0.916666670 0.799611750
0.083333330 0.750000000 0.527237430
0.250000000 0.916666670 0.472762570
0.083333330 0.750000000 0.418287700
0.250000000 0.916666670 0.581712300
0.083333330 0.750000000 0.745136890
0.250000000 0.916666670 0.254863110
0.083333330 0.750000000 0.309337980
0.250000000 0.916666670 0.690662020
0.083333330 0.750000000 0.636187160
0.250000000 0.916666670 0.363812840
0.416666670 0.083333330 0.200388250
0.583333330 0.250000000 0.799611750
0.416666670 0.083333330 0.527237430
0.583333330 0.250000000 0.472762570
0.416666670 0.083333330 0.418287700
0.583333330 0.250000000 0.581712300
0.416666670 0.083333330 0.745136890
0.583333330 0.250000000 0.254863110
0.416666670 0.083333330 0.309337980
0.583333330 0.250000000 0.690662020
0.416666670 0.083333330 0.636187160
0.583333330 0.250000000 0.363812840
0.416666670 0.416666670 0.200388250
0.583333330 0.583333330 0.799611750
0.416666670 0.416666670 0.527237430
0.583333330 0.583333330 0.472762570
0.416666670 0.416666670 0.418287700
0.583333330 0.583333330 0.581712300
0.416666670 0.416666670 0.745136890
0.583333330 0.583333330 0.254863110
0.416666670 0.416666670 0.309337980
0.583333330 0.583333330 0.690662020
0.416666670 0.416666670 0.636187160
0.583333330 0.583333330 0.363812840
0.416666670 0.750000000 0.200388250
0.583333330 0.916666670 0.799611750
0.416666670 0.750000000 0.527237430
0.583333330 0.916666670 0.472762570
0.416666670 0.750000000 0.418287700
0.583333330 0.916666670 0.581712300
0.416666670 0.750000000 0.745136890
0.583333330 0.916666670 0.254863110
0.416666670 0.750000000 0.309337980
0.583333330 0.916666670 0.690662020
0.416666670 0.750000000 0.636187160
0.583333330 0.916666670 0.363812840
0.750000000 0.083333330 0.200388250
0.916666670 0.250000000 0.799611750
0.750000000 0.083333330 0.527237430
0.916666670 0.250000000 0.472762570
0.750000000 0.083333330 0.418287700
0.916666670 0.250000000 0.581712300
0.750000000 0.083333330 0.745136890
0.916666670 0.250000000 0.254863110
0.750000000 0.083333330 0.309337980
0.916666670 0.250000000 0.690662020
0.750000000 0.083333330 0.636187160
0.916666670 0.250000000 0.363812840
0.750000000 0.416666670 0.200388250
0.916666670 0.583333330 0.799611750
0.750000000 0.416666670 0.527237430
0.916666670 0.583333330 0.472762570
0.750000000 0.416666670 0.418287700
0.916666670 0.583333330 0.581712300
0.750000000 0.416666670 0.745136890
0.916666670 0.583333330 0.254863110
0.750000000 0.416666670 0.309337980
0.916666670 0.583333330 0.690662020
0.750000000 0.416666670 0.636187160
0.916666670 0.583333330 0.363812840
0.750000000 0.750000000 0.200388250
0.916666670 0.916666670 0.799611750
0.750000000 0.750000000 0.527237430
0.916666670 0.916666670 0.472762570
0.750000000 0.750000000 0.418287700
0.916666670 0.916666670 0.581712300
0.750000000 0.750000000 0.745136890
0.916666670 0.916666670 0.254863110
0.750000000 0.750000000 0.309337980
0.916666670 0.916666670 0.690662020
0.750000000 0.750000000 0.636187160
0.916666670 0.916666670 0.363812840
0.508160720 0.496230670 0.944842120
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
----------------------------------------------------------------------------------------
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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.052976 0.000000 0.000000 1.000000
0.000000 0.052976 0.000000 1.000000
0.052976 0.052976 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 912
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 331776
max r-space proj IRMAX = 2076 max aug-charges IRDMAX= 5839
dimension x,y,z NGX = 48 NGY = 48 NGZ = 144
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 288
support grid NGXF= 96 NGYF= 96 NGZF= 288
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.91, 16.91, 16.58 a.u.
SYSTEM = O on Mo (VASP)
POSCAR = O on Mo (VASP)
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 = 400.0 eV 29.40 Ry 5.42 a.u. 15.39 15.39 47.09*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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 = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.204E-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 = 95.94 16.00
Ionic Valenz
ZVAL = 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1518.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.60 159.26
Fermi-wavevector in a.u.,A,eV,Ry = 1.373163 2.594901 25.654817 1.885576
Thomas-Fermi vector in A = 2.498704
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
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 153
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 : 400.00
volume of cell : 2572.35
direct lattice vectors reciprocal lattice vectors
9.438270000 0.000000000 0.000000000 0.105951620 0.000000000 0.000000000
0.000000000 9.438270000 0.000000000 0.000000000 0.105951620 0.000000000
0.000000000 0.000000000 28.876560000 0.000000000 0.000000000 0.034630164
length of vectors
9.438270000 9.438270000 28.876560000 0.105951620 0.105951620 0.034630164
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05297581 0.00000000 0.00000000 0.250
0.00000000 0.05297581 0.00000000 0.250
0.05297581 0.05297581 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08333333 0.08333333 0.20038825
0.25000000 0.25000000 0.79961175
0.08333333 0.08333333 0.52723743
0.25000000 0.25000000 0.47276257
0.08333333 0.08333333 0.41828770
0.25000000 0.25000000 0.58171230
0.08333333 0.08333333 0.74513689
0.25000000 0.25000000 0.25486311
0.08333333 0.08333333 0.30933798
0.25000000 0.25000000 0.69066202
0.08333333 0.08333333 0.63618716
0.25000000 0.25000000 0.36381284
0.08333333 0.41666667 0.20038825
0.25000000 0.58333333 0.79961175
0.08333333 0.41666667 0.52723743
0.25000000 0.58333333 0.47276257
0.08333333 0.41666667 0.41828770
0.25000000 0.58333333 0.58171230
0.08333333 0.41666667 0.74513689
0.25000000 0.58333333 0.25486311
0.08333333 0.41666667 0.30933798
0.25000000 0.58333333 0.69066202
0.08333333 0.41666667 0.63618716
0.25000000 0.58333333 0.36381284
0.08333333 0.75000000 0.20038825
0.25000000 0.91666667 0.79961175
0.08333333 0.75000000 0.52723743
0.25000000 0.91666667 0.47276257
0.08333333 0.75000000 0.41828770
0.25000000 0.91666667 0.58171230
0.08333333 0.75000000 0.74513689
0.25000000 0.91666667 0.25486311
0.08333333 0.75000000 0.30933798
0.25000000 0.91666667 0.69066202
0.08333333 0.75000000 0.63618716
0.25000000 0.91666667 0.36381284
0.41666667 0.08333333 0.20038825
0.58333333 0.25000000 0.79961175
0.41666667 0.08333333 0.52723743
0.58333333 0.25000000 0.47276257
0.41666667 0.08333333 0.41828770
0.58333333 0.25000000 0.58171230
0.41666667 0.08333333 0.74513689
0.58333333 0.25000000 0.25486311
0.41666667 0.08333333 0.30933798
0.58333333 0.25000000 0.69066202
0.41666667 0.08333333 0.63618716
0.58333333 0.25000000 0.36381284
0.41666667 0.41666667 0.20038825
0.58333333 0.58333333 0.79961175
0.41666667 0.41666667 0.52723743
0.58333333 0.58333333 0.47276257
0.41666667 0.41666667 0.41828770
0.58333333 0.58333333 0.58171230
0.41666667 0.41666667 0.74513689
0.58333333 0.58333333 0.25486311
0.41666667 0.41666667 0.30933798
0.58333333 0.58333333 0.69066202
0.41666667 0.41666667 0.63618716
0.58333333 0.58333333 0.36381284
0.41666667 0.75000000 0.20038825
0.58333333 0.91666667 0.79961175
0.41666667 0.75000000 0.52723743
0.58333333 0.91666667 0.47276257
0.41666667 0.75000000 0.41828770
0.58333333 0.91666667 0.58171230
0.41666667 0.75000000 0.74513689
0.58333333 0.91666667 0.25486311
0.41666667 0.75000000 0.30933798
0.58333333 0.91666667 0.69066202
0.41666667 0.75000000 0.63618716
0.58333333 0.91666667 0.36381284
0.75000000 0.08333333 0.20038825
0.91666667 0.25000000 0.79961175
0.75000000 0.08333333 0.52723743
0.91666667 0.25000000 0.47276257
0.75000000 0.08333333 0.41828770
0.91666667 0.25000000 0.58171230
0.75000000 0.08333333 0.74513689
0.91666667 0.25000000 0.25486311
0.75000000 0.08333333 0.30933798
0.91666667 0.25000000 0.69066202
0.75000000 0.08333333 0.63618716
0.91666667 0.25000000 0.36381284
0.75000000 0.41666667 0.20038825
0.91666667 0.58333333 0.79961175
0.75000000 0.41666667 0.52723743
0.91666667 0.58333333 0.47276257
0.75000000 0.41666667 0.41828770
0.91666667 0.58333333 0.58171230
0.75000000 0.41666667 0.74513689
0.91666667 0.58333333 0.25486311
0.75000000 0.41666667 0.30933798
0.91666667 0.58333333 0.69066202
0.75000000 0.41666667 0.63618716
0.91666667 0.58333333 0.36381284
0.75000000 0.75000000 0.20038825
0.91666667 0.91666667 0.79961175
0.75000000 0.75000000 0.52723743
0.91666667 0.91666667 0.47276257
0.75000000 0.75000000 0.41828770
0.91666667 0.91666667 0.58171230
0.75000000 0.75000000 0.74513689
0.91666667 0.91666667 0.25486311
0.75000000 0.75000000 0.30933798
0.91666667 0.91666667 0.69066202
0.75000000 0.75000000 0.63618716
0.91666667 0.91666667 0.36381284
0.50816072 0.49623067 0.94484212
position of ions in cartesian coordinates (Angst):
0.78652247 0.78652247 5.78652332
2.35956750 2.35956750 23.09003668
0.78652247 0.78652247 15.22480328
2.35956750 2.35956750 13.65175672
0.78652247 0.78652247 12.07870987
2.35956750 2.35956750 16.79785013
0.78652247 0.78652247 21.51699011
2.35956750 2.35956750 7.35956989
0.78652247 0.78652247 8.93261674
2.35956750 2.35956750 19.94394326
0.78652247 0.78652247 18.37089670
2.35956750 2.35956750 10.50566330
0.78652247 3.93261253 5.78652332
2.35956750 5.50565747 23.09003668
0.78652247 3.93261253 15.22480328
2.35956750 5.50565747 13.65175672
0.78652247 3.93261253 12.07870987
2.35956750 5.50565747 16.79785013
0.78652247 3.93261253 21.51699011
2.35956750 5.50565747 7.35956989
0.78652247 3.93261253 8.93261674
2.35956750 5.50565747 19.94394326
0.78652247 3.93261253 18.37089670
2.35956750 5.50565747 10.50566330
0.78652247 7.07870250 5.78652332
2.35956750 8.65174753 23.09003668
0.78652247 7.07870250 15.22480328
2.35956750 8.65174753 13.65175672
0.78652247 7.07870250 12.07870987
2.35956750 8.65174753 16.79785013
0.78652247 7.07870250 21.51699011
2.35956750 8.65174753 7.35956989
0.78652247 7.07870250 8.93261674
2.35956750 8.65174753 19.94394326
0.78652247 7.07870250 18.37089670
2.35956750 8.65174753 10.50566330
3.93261253 0.78652247 5.78652332
5.50565747 2.35956750 23.09003668
3.93261253 0.78652247 15.22480328
5.50565747 2.35956750 13.65175672
3.93261253 0.78652247 12.07870987
5.50565747 2.35956750 16.79785013
3.93261253 0.78652247 21.51699011
5.50565747 2.35956750 7.35956989
3.93261253 0.78652247 8.93261674
5.50565747 2.35956750 19.94394326
3.93261253 0.78652247 18.37089670
5.50565747 2.35956750 10.50566330
3.93261253 3.93261253 5.78652332
5.50565747 5.50565747 23.09003668
3.93261253 3.93261253 15.22480328
5.50565747 5.50565747 13.65175672
3.93261253 3.93261253 12.07870987
5.50565747 5.50565747 16.79785013
3.93261253 3.93261253 21.51699011
5.50565747 5.50565747 7.35956989
3.93261253 3.93261253 8.93261674
5.50565747 5.50565747 19.94394326
3.93261253 3.93261253 18.37089670
5.50565747 5.50565747 10.50566330
3.93261253 7.07870250 5.78652332
5.50565747 8.65174753 23.09003668
3.93261253 7.07870250 15.22480328
5.50565747 8.65174753 13.65175672
3.93261253 7.07870250 12.07870987
5.50565747 8.65174753 16.79785013
3.93261253 7.07870250 21.51699011
5.50565747 8.65174753 7.35956989
3.93261253 7.07870250 8.93261674
5.50565747 8.65174753 19.94394326
3.93261253 7.07870250 18.37089670
5.50565747 8.65174753 10.50566330
7.07870250 0.78652247 5.78652332
8.65174753 2.35956750 23.09003668
7.07870250 0.78652247 15.22480328
8.65174753 2.35956750 13.65175672
7.07870250 0.78652247 12.07870987
8.65174753 2.35956750 16.79785013
7.07870250 0.78652247 21.51699011
8.65174753 2.35956750 7.35956989
7.07870250 0.78652247 8.93261674
8.65174753 2.35956750 19.94394326
7.07870250 0.78652247 18.37089670
8.65174753 2.35956750 10.50566330
7.07870250 3.93261253 5.78652332
8.65174753 5.50565747 23.09003668
7.07870250 3.93261253 15.22480328
8.65174753 5.50565747 13.65175672
7.07870250 3.93261253 12.07870987
8.65174753 5.50565747 16.79785013
7.07870250 3.93261253 21.51699011
8.65174753 5.50565747 7.35956989
7.07870250 3.93261253 8.93261674
8.65174753 5.50565747 19.94394326
7.07870250 3.93261253 18.37089670
8.65174753 5.50565747 10.50566330
7.07870250 7.07870250 5.78652332
8.65174753 8.65174753 23.09003668
7.07870250 7.07870250 15.22480328
8.65174753 8.65174753 13.65175672
7.07870250 7.07870250 12.07870987
8.65174753 8.65174753 16.79785013
7.07870250 7.07870250 21.51699011
8.65174753 8.65174753 7.35956989
7.07870250 7.07870250 8.93261674
8.65174753 8.65174753 19.94394326
7.07870250 7.07870250 18.37089670
8.65174753 8.65174753 10.50566330
4.79615808 4.68355905 27.28379017
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 46939
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 46686
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 46686
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 46652
maximum and minimum number of plane-waves per node : 46939 46652
maximum number of plane-waves: 46939
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 47
IXMIN= -15 IYMIN= -15 IZMIN= -47
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 856960. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37453. kBytes
fftplans : 23729. kBytes
grid : 50651. kBytes
one-center: 1695. kBytes
wavefun : 713432. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 95
(NGX = 96 NGY = 96 NGZ =288)
gives a total of 91295 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1518.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1983
Maximum index for augmentation-charges 1380 (set IRDMAX)