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 2021.07.11 20:45:59
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 Cl 06Sep2000
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 Cl 06Sep2000
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] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 159.560 0.59E-04 0.24E-03 0.14E-06
0 7 8.135 115.863 0.57E-04 0.24E-03 0.14E-06
1 7 8.135 88.339 0.37E-03 0.73E-03 0.10E-06
1 7 8.135 48.592 0.36E-03 0.71E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 168.010 0.81E-04 0.25E-03 0.15E-06
0 7 8.135 164.674 0.79E-04 0.25E-03 0.14E-06
1 7 8.135 69.222 0.47E-03 0.95E-03 0.99E-07
1 7 8.135 56.786 0.47E-03 0.93E-03 0.97E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.21, 16.42] = [ 18.87, 75.48] Ry
Optimized for a Real-space Cutoff 1.81 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.209 18.925 0.31E-03 0.76E-03 0.97E-06
0 9 8.209 11.970 0.28E-03 0.72E-03 0.93E-06
1 8 8.209 4.344 0.30E-03 0.14E-02 0.88E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0041 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 2 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0728 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.130 0.598- 13 2.34 100 2.36 4 2.37 5 2.39
2 0.188 0.125 0.402- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.062 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.188 0.125 0.664- 16 2.33 8 2.33 1 2.37 33 2.38
5 0.063 1.000 0.535- 6 2.38 102 2.38 25 2.39 1 2.39
6 0.188 0.000 0.467- 37 2.31 26 2.35 2 2.35 5 2.38
7 0.062 0.000 0.271- 3 2.36 27 2.36
8 0.125 1.000 0.707- 28 2.33 4 2.33 104 2.34
9 0.061 0.376 0.603- 21 2.37 13 2.37 12 2.38 108 2.38
10 0.188 0.375 0.402- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.062 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.192 0.374 0.664- 16 2.31 24 2.32 9 2.38 41 2.42
13 0.062 0.254 0.533- 1 2.34 110 2.35 14 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 0.062 0.250 0.271- 3 2.36 11 2.36
16 0.259 0.249 0.701- 12 2.31 48 2.33 4 2.33
17 0.061 0.624 0.602- 21 2.36 29 2.37 116 2.38 20 2.38
18 0.188 0.625 0.402- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.062 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.625 0.664- 32 2.31 24 2.32 17 2.38 49 2.42
21 0.063 0.500 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 0.062 0.500 0.271- 11 2.36 19 2.36
24 0.262 0.500 0.698- 56 2.30 12 2.32 20 2.32
25 0.062 0.869 0.597- 29 2.33 124 2.35 28 2.37 5 2.39
26 0.188 0.875 0.402- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.062 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.188 0.875 0.663- 8 2.33 32 2.33 25 2.37 57 2.38
29 0.062 0.745 0.532- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.467- 61 2.35 26 2.35 18 2.35 29 2.35
31 0.062 0.750 0.271- 19 2.36 27 2.36
32 0.258 0.750 0.701- 20 2.31 64 2.32 28 2.33
33 0.314 0.119 0.598- 37 2.32 36 2.36 4 2.38 45 2.38
34 0.438 0.125 0.402- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.312 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.437 0.130 0.665- 40 2.35 33 2.36 65 2.38 48 2.38
37 0.312 1.000 0.529- 6 2.31 38 2.31 57 2.31 33 2.32
38 0.438 0.000 0.467- 37 2.31 34 2.35 58 2.35 69 2.39
39 0.312 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.999 0.699- 72 2.33 60 2.34 36 2.35
41 0.316 0.374 0.593- 45 2.34 53 2.34 44 2.36 12 2.42
42 0.438 0.375 0.402- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.312 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.432 0.374 0.667- 41 2.36 56 2.38 73 2.39 48 2.40
45 0.312 0.245 0.532- 41 2.34 14 2.35 46 2.35 33 2.38
46 0.438 0.250 0.467- 34 2.35 42 2.35 45 2.35 77 2.36
47 0.312 0.250 0.271- 35 2.36 43 2.36
48 0.404 0.250 0.733- 16 2.33 36 2.38 44 2.40
49 0.316 0.627 0.593- 61 2.35 53 2.35 52 2.36 20 2.42
50 0.438 0.625 0.402- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.312 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.626 0.668- 49 2.36 56 2.38 64 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 41 2.34 49 2.35
54 0.438 0.500 0.467- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.312 0.500 0.271- 43 2.36 51 2.36
56 0.406 0.500 0.731- 24 2.30 52 2.38 44 2.38
57 0.314 0.881 0.598- 37 2.31 60 2.36 61 2.38 28 2.38
58 0.438 0.875 0.402- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.312 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.869 0.665- 40 2.34 57 2.36 64 2.38 89 2.39
61 0.312 0.755 0.532- 49 2.35 30 2.35 62 2.35 57 2.38
62 0.438 0.750 0.467- 50 2.35 58 2.35 61 2.35 93 2.36
63 0.312 0.750 0.271- 51 2.36 59 2.36
64 0.402 0.750 0.734- 32 2.32 60 2.38 52 2.39
65 0.563 0.131 0.598- 77 2.34 68 2.36 36 2.38 69 2.40
66 0.688 0.125 0.402- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.562 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.116 0.666- 80 2.33 65 2.36 72 2.36 97 2.39
69 0.562 1.000 0.536- 38 2.39 70 2.39 65 2.40 89 2.40
70 0.688 0.000 0.467- 101 2.32 90 2.35 66 2.35 69 2.39
71 0.562 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.998 0.732- 40 2.33 68 2.36 92 2.38
73 0.561 0.376 0.604- 85 2.37 77 2.37 76 2.38 44 2.39
74 0.688 0.375 0.402- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.562 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.380 0.663- 80 2.32 105 2.36 88 2.36 73 2.38
77 0.563 0.255 0.533- 65 2.34 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.467- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.562 0.250 0.271- 67 2.36 75 2.36
80 0.740 0.247 0.704- 112 2.29 76 2.32 68 2.33
81 0.562 0.625 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 0.562 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.694 0.622 0.665- 113 2.35 96 2.36 88 2.36 81 2.38
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.41
86 0.688 0.500 0.467- 117 2.33 82 2.35 74 2.35 85 2.41
87 0.562 0.500 0.271- 75 2.36 83 2.36
88 0.740 0.500 0.725- 133 1.50 84 2.36 76 2.36 120 2.44
89 0.562 0.869 0.598- 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 0.562 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.685 0.879 0.666- 89 2.36 96 2.37 72 2.38 121 2.38
93 0.563 0.745 0.533- 89 2.34 94 2.36 62 2.36 81 2.38
94 0.688 0.750 0.467- 82 2.35 90 2.35 93 2.36 125 2.36
95 0.562 0.750 0.271- 83 2.36 91 2.36
96 0.731 0.751 0.720- 129 2.35 84 2.36 92 2.37 128 2.39
97 0.813 0.120 0.601- 101 2.36 68 2.39 109 2.40 100 2.40
98 0.938 0.125 0.402- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.812 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.117 0.667- 112 2.32 1 2.36 104 2.39 97 2.40
101 0.812 1.000 0.530- 70 2.32 102 2.33 121 2.34 97 2.36
102 0.938 0.000 0.467- 101 2.33 98 2.35 122 2.35 5 2.38
103 0.812 0.000 0.271- 99 2.36 123 2.36
104 0.977 0.999 0.737- 8 2.34 100 2.39 124 2.39
105 0.814 0.374 0.593- 109 2.34 117 2.35 76 2.36 108 2.38
106 0.938 0.375 0.402- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.812 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.384 0.666- 112 2.32 105 2.38 9 2.38 120 2.39
109 0.813 0.245 0.533- 105 2.34 110 2.36 78 2.36 97 2.40
110 0.938 0.250 0.467- 98 2.35 106 2.35 13 2.35 109 2.36
111 0.812 0.250 0.271- 99 2.36 107 2.36
112 0.889 0.249 0.704- 80 2.29 108 2.32 100 2.32
113 0.812 0.627 0.593- 125 2.33 117 2.34 84 2.35 116 2.39
114 0.938 0.625 0.402- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.812 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.617 0.666- 128 2.30 17 2.38 120 2.38 113 2.39
117 0.813 0.501 0.530- 118 2.32 86 2.33 113 2.34 105 2.35
118 0.938 0.500 0.467- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.812 0.500 0.271- 107 2.36 115 2.36
120 0.898 0.501 0.737- 116 2.38 108 2.39 88 2.44
121 0.812 0.881 0.601- 101 2.34 92 2.38 125 2.40 124 2.40
122 0.938 0.875 0.402- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.812 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.882 0.665- 128 2.32 25 2.35 104 2.39 121 2.40
125 0.812 0.755 0.533- 113 2.33 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.467- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.812 0.750 0.271- 115 2.36 123 2.36
128 0.885 0.751 0.701- 116 2.30 124 2.32 96 2.39
129 0.707 0.749 0.831- 132 1.49 131 2.07 130 2.07 96 2.35
130 0.796 0.666 0.874- 129 2.07
131 0.583 0.704 0.850- 129 2.07
132 0.716 0.836 0.863- 129 1.49
133 0.696 0.497 0.790- 88 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)
0.062535070 0.130391000 0.597698060
0.187500000 0.125000000 0.402314760
0.062500000 0.125000000 0.336520710
0.188172630 0.124558050 0.663653070
0.062737610 0.999922420 0.534858060
0.187500000 0.000000000 0.467347370
0.062500000 0.000000000 0.270677900
0.124586520 0.999647840 0.706870590
0.061054660 0.376112610 0.602631960
0.187500000 0.375000000 0.402314760
0.062500000 0.375000000 0.336520710
0.191595770 0.374421850 0.664103130
0.062339760 0.254278130 0.532721750
0.187500000 0.250000000 0.467347370
0.062500000 0.250000000 0.270677900
0.258795390 0.249166110 0.700970910
0.060770520 0.623762240 0.602227980
0.187500000 0.625000000 0.402314760
0.062500000 0.625000000 0.336520710
0.190825350 0.624613340 0.664258700
0.063034260 0.499789460 0.535066510
0.187500000 0.500000000 0.467347370
0.062500000 0.500000000 0.270677900
0.262216760 0.499638260 0.697807890
0.062366770 0.869094490 0.597024280
0.187500000 0.875000000 0.402314760
0.062500000 0.875000000 0.336520710
0.187710690 0.875001100 0.663074470
0.062339530 0.745355420 0.532415280
0.187500000 0.750000000 0.467347370
0.062500000 0.750000000 0.270677900
0.257740210 0.750232880 0.700557280
0.314275400 0.118512350 0.597708000
0.437500000 0.125000000 0.402314760
0.312500000 0.125000000 0.336520710
0.437307160 0.130427150 0.664705570
0.312448400 0.999843880 0.529185390
0.437500000 0.000000000 0.467347370
0.312500000 0.000000000 0.270677900
0.499762770 0.999299740 0.699493860
0.315977490 0.373709570 0.593026070
0.437500000 0.375000000 0.402314760
0.312500000 0.375000000 0.336520710
0.431715470 0.373931010 0.667109680
0.312415480 0.245402180 0.532365680
0.437500000 0.250000000 0.467347370
0.312500000 0.250000000 0.270677900
0.403891890 0.249678100 0.733448230
0.315703320 0.626549020 0.593442560
0.437500000 0.625000000 0.402314760
0.312500000 0.625000000 0.336520710
0.431577560 0.626188720 0.667543450
0.312638350 0.500231600 0.530312110
0.437500000 0.500000000 0.467347370
0.312500000 0.500000000 0.270677900
0.405529090 0.499887740 0.730553880
0.314123800 0.881311110 0.597655920
0.437500000 0.875000000 0.402314760
0.312500000 0.875000000 0.336520710
0.436385430 0.868641480 0.665209050
0.312405000 0.754672080 0.532355830
0.437500000 0.750000000 0.467347370
0.312500000 0.750000000 0.270677900
0.402186650 0.749885540 0.733825020
0.562786800 0.131196590 0.597685250
0.687500000 0.125000000 0.402314760
0.562500000 0.125000000 0.336520710
0.684362310 0.116058600 0.666150710
0.562367370 0.999825390 0.535685400
0.687500000 0.000000000 0.467347370
0.562500000 0.000000000 0.270677900
0.644568070 0.997551370 0.732233250
0.561486440 0.376041260 0.603643410
0.687500000 0.375000000 0.402314760
0.562500000 0.375000000 0.336520710
0.693205240 0.379692100 0.663401130
0.562760630 0.255042940 0.532779360
0.687500000 0.250000000 0.467347370
0.562500000 0.250000000 0.270677900
0.740442320 0.247247010 0.703881220
0.561986980 0.624637620 0.604657530
0.687500000 0.625000000 0.402314760
0.562500000 0.625000000 0.336520710
0.693774720 0.621954540 0.664928140
0.561853190 0.500632470 0.536365340
0.687500000 0.500000000 0.467347370
0.562500000 0.500000000 0.270677900
0.739562610 0.500014060 0.725272900
0.562444310 0.868789300 0.598175490
0.687500000 0.875000000 0.402314760
0.562500000 0.875000000 0.336520710
0.685345610 0.878658500 0.665920560
0.562579770 0.745188160 0.532894410
0.687500000 0.750000000 0.467347370
0.562500000 0.750000000 0.270677900
0.731444910 0.750929020 0.719747160
0.812925880 0.119672250 0.601290420
0.937500000 0.125000000 0.402314760
0.812500000 0.125000000 0.336520710
0.941413720 0.117108260 0.666590860
0.812400070 0.999700870 0.530292460
0.937500000 0.000000000 0.467347370
0.812500000 0.000000000 0.270677900
0.977381180 0.999270460 0.736565520
0.813612360 0.373986180 0.593259320
0.937500000 0.375000000 0.402314760
0.812500000 0.375000000 0.336520710
0.932293580 0.383929480 0.665902440
0.812532380 0.245335540 0.533202140
0.937500000 0.250000000 0.467347370
0.812500000 0.250000000 0.270677900
0.889348940 0.249240310 0.704446430
0.811716380 0.626519120 0.593451380
0.937500000 0.625000000 0.402314760
0.812500000 0.625000000 0.336520710
0.932319840 0.616707520 0.665665310
0.812717760 0.500762880 0.530132440
0.937500000 0.500000000 0.467347370
0.812500000 0.500000000 0.270677900
0.897787460 0.500550590 0.736972490
0.812465900 0.881344230 0.600547110
0.937500000 0.875000000 0.402314760
0.812500000 0.875000000 0.336520710
0.941414610 0.882438790 0.665495160
0.812407270 0.754662470 0.533319170
0.937500000 0.750000000 0.467347370
0.812500000 0.750000000 0.270677900
0.884825640 0.750771110 0.700582060
0.707059080 0.748810300 0.831030010
0.796251240 0.666345320 0.873977280
0.582648710 0.704179250 0.849770760
0.715611560 0.835746840 0.862577010
0.695969690 0.497485300 0.789802840
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= 336
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 = 344064
max r-space proj IRMAX = 1780 max aug-charges IRDMAX= 2536
dimension x,y,z NGX = 64 NGY = 64 NGZ = 84
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 168
support grid NGXF= 128 NGYF= 128 NGZF= 168
ions per type = 129 2 2
NGX,Y,Z is equivalent to a cutoff of 6.93, 6.93, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.85, 13.85, 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 = 262.5 eV 19.29 Ry 4.39 a.u. 20.29 20.29 27.56*2*pi/ulx,y,z
ENINI = 262.5 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 -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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 532.0000 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 = 0.74E-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 = 0.779793 1.473595 8.273396 0.608077
Thomas-Fermi vector in A = 1.882971
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 70
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 : 262.47
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)
0.06253507 0.13039100 0.59769806
0.18750000 0.12500000 0.40231476
0.06250000 0.12500000 0.33652071
0.18817263 0.12455805 0.66365307
0.06273761 0.99992242 0.53485806
0.18750000 0.00000000 0.46734737
0.06250000 0.00000000 0.27067790
0.12458652 0.99964784 0.70687059
0.06105466 0.37611261 0.60263196
0.18750000 0.37500000 0.40231476
0.06250000 0.37500000 0.33652071
0.19159577 0.37442185 0.66410313
0.06233976 0.25427813 0.53272175
0.18750000 0.25000000 0.46734737
0.06250000 0.25000000 0.27067790
0.25879539 0.24916611 0.70097091
0.06077052 0.62376224 0.60222798
0.18750000 0.62500000 0.40231476
0.06250000 0.62500000 0.33652071
0.19082535 0.62461334 0.66425870
0.06303426 0.49978946 0.53506651
0.18750000 0.50000000 0.46734737
0.06250000 0.50000000 0.27067790
0.26221676 0.49963826 0.69780789
0.06236677 0.86909449 0.59702428
0.18750000 0.87500000 0.40231476
0.06250000 0.87500000 0.33652071
0.18771069 0.87500110 0.66307447
0.06233953 0.74535542 0.53241528
0.18750000 0.75000000 0.46734737
0.06250000 0.75000000 0.27067790
0.25774021 0.75023288 0.70055728
0.31427540 0.11851235 0.59770800
0.43750000 0.12500000 0.40231476
0.31250000 0.12500000 0.33652071
0.43730716 0.13042715 0.66470557
0.31244840 0.99984388 0.52918539
0.43750000 0.00000000 0.46734737
0.31250000 0.00000000 0.27067790
0.49976277 0.99929974 0.69949386
0.31597749 0.37370957 0.59302607
0.43750000 0.37500000 0.40231476
0.31250000 0.37500000 0.33652071
0.43171547 0.37393101 0.66710968
0.31241548 0.24540218 0.53236568
0.43750000 0.25000000 0.46734737
0.31250000 0.25000000 0.27067790
0.40389189 0.24967810 0.73344823
0.31570332 0.62654902 0.59344256
0.43750000 0.62500000 0.40231476
0.31250000 0.62500000 0.33652071
0.43157756 0.62618872 0.66754345
0.31263835 0.50023160 0.53031211
0.43750000 0.50000000 0.46734737
0.31250000 0.50000000 0.27067790
0.40552909 0.49988774 0.73055388
0.31412380 0.88131111 0.59765592
0.43750000 0.87500000 0.40231476
0.31250000 0.87500000 0.33652071
0.43638543 0.86864148 0.66520905
0.31240500 0.75467208 0.53235583
0.43750000 0.75000000 0.46734737
0.31250000 0.75000000 0.27067790
0.40218665 0.74988554 0.73382502
0.56278680 0.13119659 0.59768525
0.68750000 0.12500000 0.40231476
0.56250000 0.12500000 0.33652071
0.68436231 0.11605860 0.66615071
0.56236737 0.99982539 0.53568540
0.68750000 0.00000000 0.46734737
0.56250000 0.00000000 0.27067790
0.64456807 0.99755137 0.73223325
0.56148644 0.37604126 0.60364341
0.68750000 0.37500000 0.40231476
0.56250000 0.37500000 0.33652071
0.69320524 0.37969210 0.66340113
0.56276063 0.25504294 0.53277936
0.68750000 0.25000000 0.46734737
0.56250000 0.25000000 0.27067790
0.74044232 0.24724701 0.70388122
0.56198698 0.62463762 0.60465753
0.68750000 0.62500000 0.40231476
0.56250000 0.62500000 0.33652071
0.69377472 0.62195454 0.66492814
0.56185319 0.50063247 0.53636534
0.68750000 0.50000000 0.46734737
0.56250000 0.50000000 0.27067790
0.73956261 0.50001406 0.72527290
0.56244431 0.86878930 0.59817549
0.68750000 0.87500000 0.40231476
0.56250000 0.87500000 0.33652071
0.68534561 0.87865850 0.66592056
0.56257977 0.74518816 0.53289441
0.68750000 0.75000000 0.46734737
0.56250000 0.75000000 0.27067790
0.73144491 0.75092902 0.71974716
0.81292588 0.11967225 0.60129042
0.93750000 0.12500000 0.40231476
0.81250000 0.12500000 0.33652071
0.94141372 0.11710826 0.66659086
0.81240007 0.99970087 0.53029246
0.93750000 0.00000000 0.46734737
0.81250000 0.00000000 0.27067790
0.97738118 0.99927046 0.73656552
0.81361236 0.37398618 0.59325932
0.93750000 0.37500000 0.40231476
0.81250000 0.37500000 0.33652071
0.93229358 0.38392948 0.66590244
0.81253238 0.24533554 0.53320214
0.93750000 0.25000000 0.46734737
0.81250000 0.25000000 0.27067790
0.88934894 0.24924031 0.70444643
0.81171638 0.62651912 0.59345138
0.93750000 0.62500000 0.40231476
0.81250000 0.62500000 0.33652071
0.93231984 0.61670752 0.66566531
0.81271776 0.50076288 0.53013244
0.93750000 0.50000000 0.46734737
0.81250000 0.50000000 0.27067790
0.89778746 0.50055059 0.73697249
0.81246590 0.88134423 0.60054711
0.93750000 0.87500000 0.40231476
0.81250000 0.87500000 0.33652071
0.94141461 0.88243879 0.66549516
0.81240727 0.75466247 0.53331917
0.93750000 0.75000000 0.46734737
0.81250000 0.75000000 0.27067790
0.88482564 0.75077111 0.70058206
0.70705908 0.74881030 0.83103001
0.79625124 0.66634532 0.87397728
0.58264871 0.70417925 0.84977076
0.71561156 0.83574684 0.86257701
0.69596969 0.49748530 0.78980284
position of ions in cartesian coordinates (Angst):
0.96060621 2.00294658 12.46912911
2.88020250 1.92013500 8.39305834
0.96006750 1.92013500 7.02046813
2.89053482 1.91334617 13.84507725
0.96371745 15.35988829 11.15816606
2.88020250 0.00000000 9.74976345
0.96006750 0.00000000 5.64686070
1.91378350 15.35567044 14.74667770
0.93786552 5.77749589 12.57205974
2.88020250 5.76040500 8.39305834
0.96006750 5.76040500 7.02046813
2.94311795 5.75152399 13.85446637
0.95760604 3.90598670 11.11359853
2.88020250 3.84027000 9.74976345
0.96006750 3.84027000 5.64686070
3.97537669 3.82746055 14.62359905
0.93350082 9.58166167 12.56363194
2.88020250 9.60067500 8.39305834
0.96006750 9.60067500 7.02046813
2.93128347 9.59473548 13.85771186
0.96827431 7.67730588 11.16251473
2.88020250 7.68054000 9.74976345
0.96006750 7.68054000 5.64686070
4.02793263 7.67498328 14.55761238
0.95802094 13.35022999 12.45507277
2.88020250 13.44094500 8.39305834
0.96006750 13.44094500 7.02046813
2.88343893 13.44096190 13.83300655
0.95760251 11.44946424 11.10720498
2.88020250 11.52081000 9.74976345
0.96006750 11.52081000 5.64686070
3.95916799 11.52438729 14.61496993
4.82760956 1.82047769 12.46933648
6.72047250 1.92013500 8.39305834
4.80033750 1.92013500 7.02046813
6.71751027 2.00350189 13.86703442
4.79954487 15.35868183 11.03982327
6.72047250 0.00000000 9.74976345
4.80033750 0.00000000 5.64686070
7.67689589 15.35032325 14.59278495
4.85375550 5.74058260 12.37166243
6.72047250 5.76040500 8.39305834
4.80033750 5.76040500 7.02046813
6.63161587 5.74398416 13.91718878
4.79903918 3.76964252 11.10617023
6.72047250 3.84027000 9.74976345
4.80033750 3.84027000 5.64686070
6.20421563 3.83532527 15.30113830
4.84954395 9.62446962 12.38035121
6.72047250 9.60067500 8.39305834
4.80033750 9.60067500 7.02046813
6.62949743 9.61893502 13.92623805
4.80246271 7.68409763 11.06332881
6.72047250 7.68054000 9.74976345
4.80033750 7.68054000 5.64686070
6.22936479 7.67881557 15.24075660
4.82528082 13.53789047 12.46824999
6.72047250 13.44094500 8.39305834
4.80033750 13.44094500 7.02046813
6.70335150 13.34327127 13.87753798
4.79887820 11.59257819 11.10596474
6.72047250 11.52081000 9.74976345
4.80033750 11.52081000 5.64686070
6.17802131 11.51905177 15.30899886
8.64501306 2.01532131 12.46886187
10.56074250 1.92013500 8.39305834
8.64060750 1.92013500 7.02046813
10.51254419 1.78278544 13.89718282
8.63857016 15.35839780 11.17542596
10.56074250 0.00000000 9.74976345
8.64060750 0.00000000 5.64686070
9.90126169 15.32346640 15.27579148
8.62503812 5.77639988 12.59316053
10.56074250 5.76040500 8.39305834
8.64060750 5.76040500 7.02046813
10.64838115 5.83248072 13.83982130
8.64461106 3.91773500 11.11480039
10.56074250 3.84027000 9.74976345
8.64060750 3.84027000 5.64686070
11.37399371 3.79798110 14.68431370
8.63272696 9.59510845 12.61431702
10.56074250 9.60067500 8.39305834
8.64060750 9.60067500 7.02046813
10.65712898 9.55389345 13.87167766
8.63067180 7.69025542 11.18961081
10.56074250 7.68054000 9.74976345
8.64060750 7.68054000 5.64686070
11.36048042 7.68075598 15.13058522
8.63975204 13.34554194 12.47908922
10.56074250 13.44094500 8.39305834
8.64060750 13.44094500 7.02046813
10.52764874 13.49714351 13.89238145
8.64183285 11.44689494 11.11720055
10.56074250 11.52081000 9.74976345
8.64060750 11.52081000 5.64686070
11.23578378 11.53508075 15.01530767
12.48741948 1.83829501 12.54407264
14.40101250 1.92013500 8.39305834
12.48087750 1.92013500 7.02046813
14.46113147 1.79890935 13.90636519
12.47934247 15.35648504 11.06291888
14.40101250 0.00000000 9.74976345
12.48087750 0.00000000 5.64686070
15.01363050 15.34987348 15.36617095
12.49796455 5.74483163 12.37652847
14.40101250 5.76040500 8.39305834
12.48087750 5.76040500 7.02046813
14.32103627 5.89757146 13.89200343
12.48137489 3.76861886 11.12362039
14.40101250 3.84027000 9.74976345
12.48087750 3.84027000 5.64686070
13.66136022 3.82860034 14.69610507
12.46884025 9.62401032 12.38053521
14.40101250 9.60067500 8.39305834
12.48087750 9.60067500 7.02046813
14.32143965 9.47329355 13.88705644
12.48422253 7.69225866 11.05958055
14.40101250 7.68054000 9.74976345
12.48087750 7.68054000 5.64686070
13.79098500 7.68899766 15.37466113
12.48035369 13.53839922 12.52856577
14.40101250 13.44094500 8.39305834
12.48087750 13.44094500 7.02046813
14.46114514 13.55521285 13.88350679
12.47945307 11.59243057 11.12606186
14.40101250 11.52081000 9.74976345
12.48087750 11.52081000 5.64686070
13.59187744 11.53265508 14.61548689
10.86119109 11.50253492 17.33688159
12.23127900 10.23578377 18.23284410
8.95011345 10.81695379 17.72784961
10.99256642 12.83797407 17.99501258
10.69084609 7.64191149 16.47680366
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 47543
maximum and minimum number of plane-waves per node : 47543 47543
maximum number of plane-waves: 47543
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 27
IXMIN= -20 IYMIN= -20 IZMIN= -27
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)