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 20:45:58
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 0.060 0.131 0.597- 13 2.33 100 2.36 4 2.36 5 2.40
2 0.185 0.125 0.402- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.060 0.125 0.336- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.185 0.125 0.663- 8 2.32 16 2.34 1 2.36 33 2.39
5 0.060 0.999 0.535- 102 2.39 1 2.40 6 2.40 25 2.41
6 0.185 1.000 0.467- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.060 1.000 0.270- 3 2.36 27 2.36
8 0.135 0.000 0.714- 104 2.28 4 2.32 28 2.33
9 0.060 0.376 0.601- 21 2.36 13 2.36 108 2.37 12 2.38
10 0.185 0.375 0.402- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.060 0.375 0.336- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.189 0.374 0.665- 16 2.32 24 2.32 9 2.38 41 2.42
13 0.060 0.254 0.532- 1 2.33 110 2.35 14 2.36 9 2.36
14 0.185 0.250 0.467- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.060 0.250 0.270- 3 2.36 11 2.36
16 0.257 0.248 0.701- 12 2.32 48 2.33 4 2.34
17 0.058 0.625 0.603- 29 2.37 21 2.38 20 2.38 116 2.40
18 0.185 0.625 0.402- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.060 0.625 0.336- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.189 0.626 0.665- 32 2.32 24 2.32 17 2.38 49 2.42
21 0.060 0.501 0.535- 9 2.36 17 2.38 118 2.39 22 2.40
22 0.185 0.500 0.467- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.060 0.500 0.270- 11 2.36 19 2.36
24 0.259 0.500 0.698- 56 2.31 12 2.32 20 2.32
25 0.057 0.869 0.600- 29 2.34 28 2.37 124 2.40 5 2.41
26 0.185 0.875 0.402- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.060 0.875 0.336- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.184 0.874 0.664- 8 2.33 32 2.34 25 2.37 57 2.39
29 0.060 0.746 0.533- 25 2.34 126 2.36 30 2.37 17 2.37
30 0.185 0.750 0.467- 61 2.35 26 2.35 18 2.35 29 2.37
31 0.060 0.750 0.270- 19 2.36 27 2.36
32 0.258 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.118 0.597- 37 2.32 36 2.36 45 2.38 4 2.39
34 0.435 0.125 0.402- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.310 0.125 0.336- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.433 0.132 0.665- 40 2.33 33 2.36 48 2.37 65 2.39
37 0.310 0.999 0.529- 6 2.31 38 2.32 57 2.32 33 2.32
38 0.435 1.000 0.467- 37 2.32 34 2.35 58 2.35 69 2.37
39 0.310 1.000 0.270- 35 2.36 59 2.36
40 0.493 1.000 0.698- 72 2.30 36 2.33 60 2.34
41 0.313 0.373 0.593- 45 2.35 53 2.35 44 2.36 12 2.42
42 0.435 0.375 0.402- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.310 0.375 0.336- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.429 0.373 0.666- 41 2.36 56 2.37 73 2.39 48 2.39
45 0.310 0.245 0.531- 41 2.35 14 2.35 46 2.35 33 2.38
46 0.435 0.250 0.467- 45 2.35 42 2.35 34 2.35 77 2.36
47 0.310 0.250 0.270- 35 2.36 43 2.36
48 0.402 0.250 0.734- 16 2.33 36 2.37 44 2.39
49 0.312 0.626 0.593- 53 2.35 61 2.35 52 2.36 20 2.42
50 0.435 0.625 0.402- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.310 0.625 0.336- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.429 0.625 0.666- 49 2.36 56 2.38 81 2.39 64 2.39
53 0.310 0.499 0.530- 54 2.32 22 2.33 49 2.35 41 2.35
54 0.435 0.500 0.467- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.310 0.500 0.270- 43 2.36 51 2.36
56 0.403 0.499 0.730- 24 2.31 44 2.37 52 2.38
57 0.310 0.880 0.597- 37 2.32 60 2.36 61 2.38 28 2.39
58 0.435 0.875 0.402- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.310 0.875 0.336- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.434 0.868 0.664- 40 2.34 57 2.36 64 2.38 89 2.38
61 0.310 0.754 0.532- 49 2.35 30 2.35 62 2.35 57 2.38
62 0.435 0.750 0.467- 93 2.35 58 2.35 50 2.35 61 2.35
63 0.310 0.750 0.270- 51 2.36 59 2.36
64 0.403 0.748 0.733- 32 2.33 60 2.38 52 2.39
65 0.560 0.131 0.599- 77 2.35 68 2.38 36 2.39 69 2.40
66 0.685 0.125 0.402- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.560 0.125 0.336- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.127 0.667- 72 2.36 80 2.37 97 2.38 65 2.38
69 0.560 0.002 0.534- 38 2.37 89 2.38 70 2.39 65 2.40
70 0.685 1.000 0.467- 101 2.32 90 2.35 66 2.35 69 2.39
71 0.560 1.000 0.270- 67 2.36 91 2.36
72 0.640 0.002 0.722- 40 2.30 92 2.35 68 2.36
73 0.560 0.375 0.605- 77 2.38 85 2.38 44 2.39 76 2.39
74 0.685 0.375 0.402- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.560 0.375 0.336- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.691 0.376 0.667- 105 2.36 80 2.38 88 2.39 73 2.39
77 0.560 0.255 0.533- 65 2.35 78 2.36 46 2.36 73 2.38
78 0.685 0.250 0.467- 66 2.35 74 2.35 109 2.36 77 2.36
79 0.560 0.250 0.270- 67 2.36 75 2.36
80 0.719 0.250 0.731- 112 2.32 68 2.37 76 2.38
81 0.559 0.623 0.603- 85 2.37 93 2.38 84 2.38 52 2.39
82 0.685 0.625 0.402- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.560 0.625 0.336- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.689 0.619 0.664- 96 2.34 113 2.35 81 2.38 88 2.38
85 0.560 0.498 0.536- 81 2.37 73 2.38 54 2.40 86 2.40
86 0.685 0.500 0.467- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.560 0.500 0.270- 75 2.36 83 2.36
88 0.719 0.500 0.734- 120 2.34 84 2.38 76 2.39
89 0.556 0.870 0.594- 93 2.33 92 2.34 60 2.38 69 2.38
90 0.685 0.875 0.402- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.560 0.875 0.336- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.680 0.881 0.660- 96 2.32 89 2.34 72 2.35 121 2.36
93 0.560 0.744 0.532- 89 2.33 62 2.35 94 2.36 81 2.38
94 0.685 0.750 0.467- 82 2.35 90 2.35 125 2.36 93 2.36
95 0.560 0.750 0.270- 83 2.36 91 2.36
96 0.717 0.754 0.712- 129 2.28 92 2.32 84 2.34 128 2.45
97 0.808 0.117 0.598- 101 2.33 68 2.38 100 2.38 109 2.39
98 0.935 0.125 0.402- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.810 0.125 0.336- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.935 0.124 0.663- 104 2.33 112 2.35 1 2.36 97 2.38
101 0.810 0.998 0.529- 121 2.32 70 2.32 102 2.32 97 2.33
102 0.935 1.000 0.467- 101 2.32 98 2.35 122 2.35 5 2.39
103 0.810 1.000 0.270- 99 2.36 123 2.36
104 0.987 0.999 0.713- 8 2.28 100 2.33 124 2.34
105 0.806 0.374 0.593- 117 2.35 109 2.35 76 2.36 108 2.43
106 0.935 0.375 0.402- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.810 0.375 0.336- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.375 0.663- 120 2.31 112 2.32 9 2.37 105 2.43
109 0.810 0.245 0.532- 105 2.35 78 2.36 110 2.36 97 2.39
110 0.935 0.250 0.467- 13 2.35 98 2.35 106 2.35 109 2.36
111 0.810 0.250 0.270- 99 2.36 107 2.36
112 0.864 0.250 0.700- 80 2.32 108 2.32 100 2.35
113 0.808 0.625 0.594- 117 2.34 125 2.35 84 2.35 116 2.39
114 0.935 0.625 0.402- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.810 0.625 0.336- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.928 0.629 0.667- 120 2.31 128 2.37 113 2.39 17 2.40
117 0.810 0.501 0.530- 118 2.33 86 2.33 113 2.34 105 2.35
118 0.935 0.500 0.467- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.810 0.500 0.270- 107 2.36 115 2.36
120 0.865 0.500 0.700- 116 2.31 108 2.31 88 2.34
121 0.810 0.880 0.599- 101 2.32 92 2.36 124 2.38 125 2.39
122 0.935 0.875 0.402- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.810 0.875 0.336- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.932 0.870 0.669- 104 2.34 121 2.38 128 2.39 25 2.40
125 0.810 0.753 0.532- 113 2.35 126 2.36 94 2.36 121 2.39
126 0.935 0.750 0.467- 114 2.35 122 2.35 125 2.36 29 2.36
127 0.810 0.750 0.270- 115 2.36 123 2.36
128 0.875 0.748 0.727- 116 2.37 124 2.39 96 2.45 129 2.48
129 0.768 0.769 0.814- 132 1.51 131 2.09 96 2.28 128 2.48
130 0.875 0.564 0.881- 133 1.30
131 0.699 0.707 0.888- 129 2.09
132 0.784 0.861 0.839- 129 1.51
133 0.795 0.564 0.860- 130 1.30
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)
0.059868510 0.130687400 0.596599810
0.185205890 0.124970560 0.401740370
0.060205890 0.124970560 0.335946320
0.184620660 0.124970450 0.662828490
0.059908080 0.998767070 0.535402290
0.185205890 0.999970560 0.466772980
0.060205890 0.999970560 0.270103510
0.135380260 0.000067800 0.714118010
0.060250770 0.375690290 0.601008380
0.185205890 0.374970560 0.401740370
0.060205890 0.374970560 0.335946320
0.188908380 0.373900590 0.664531120
0.059784570 0.253974130 0.531890740
0.185205890 0.249970560 0.466772980
0.060205890 0.249970560 0.270103510
0.256610220 0.248473140 0.700902130
0.058087120 0.625255710 0.603214340
0.185205890 0.624970560 0.401740370
0.060205890 0.624970560 0.335946320
0.188611120 0.625562040 0.664774870
0.059997580 0.500925670 0.535408000
0.185205890 0.499970560 0.466772980
0.060205890 0.499970560 0.270103510
0.259465890 0.499743070 0.697914230
0.056992840 0.868848180 0.599827500
0.185205890 0.874970560 0.401740370
0.060205890 0.874970560 0.335946320
0.184189450 0.873688130 0.664094350
0.059760780 0.746350160 0.532816060
0.185205890 0.749970560 0.466772980
0.060205890 0.749970560 0.270103510
0.257532820 0.750462770 0.701770910
0.311555060 0.118203380 0.596895640
0.435205890 0.124970560 0.401740370
0.310205890 0.124970560 0.335946320
0.433308760 0.131578140 0.665137440
0.309930430 0.998947150 0.528603130
0.435205890 0.999970560 0.466772980
0.310205890 0.999970560 0.270103510
0.493306370 0.999551890 0.698477060
0.312744150 0.372990640 0.592779040
0.435205890 0.374970560 0.401740370
0.310205890 0.374970560 0.335946320
0.429304060 0.373001930 0.666462950
0.310082230 0.245013850 0.531470760
0.435205890 0.249970560 0.466772980
0.310205890 0.249970560 0.270103510
0.401728870 0.250416210 0.734102910
0.311811800 0.625560870 0.592846200
0.435205890 0.624970560 0.401740370
0.310205890 0.624970560 0.335946320
0.428965260 0.624614660 0.666089020
0.310394000 0.499336680 0.529611020
0.435205890 0.499970560 0.466772980
0.310205890 0.499970560 0.270103510
0.403380200 0.498783990 0.729760900
0.310485860 0.880280050 0.597301850
0.435205890 0.874970560 0.401740370
0.310205890 0.874970560 0.335946320
0.433566730 0.867622730 0.664238540
0.310003360 0.753605370 0.531603980
0.435205890 0.749970560 0.466772980
0.310205890 0.749970560 0.270103510
0.403024990 0.748158850 0.732977090
0.560220420 0.130950370 0.598796380
0.685205890 0.124970560 0.401740370
0.560205890 0.124970560 0.335946320
0.684760510 0.127433250 0.666555800
0.559597930 0.001620470 0.534351590
0.685205890 0.999970560 0.466772980
0.560205890 0.999970560 0.270103510
0.639506110 0.001760530 0.722162690
0.560286810 0.374620280 0.604663900
0.685205890 0.374970560 0.401740370
0.560205890 0.374970560 0.335946320
0.690931120 0.375831710 0.667126610
0.560206330 0.254581650 0.532584170
0.685205890 0.249970560 0.466772980
0.560205890 0.249970560 0.270103510
0.719043760 0.250441740 0.730655880
0.558568550 0.622874470 0.603012690
0.685205890 0.624970560 0.401740370
0.560205890 0.624970560 0.335946320
0.688918850 0.619353880 0.664295340
0.560186450 0.498486460 0.535828570
0.685205890 0.499970560 0.466772980
0.560205890 0.499970560 0.270103510
0.718800370 0.499662880 0.733540490
0.556367130 0.869549300 0.594379850
0.685205890 0.874970560 0.401740370
0.560205890 0.874970560 0.335946320
0.679882170 0.881356720 0.659556410
0.559605630 0.743577910 0.531826950
0.685205890 0.749970560 0.466772980
0.560205890 0.749970560 0.270103510
0.717092280 0.753735000 0.712398950
0.807828880 0.117227790 0.597965630
0.935205890 0.124970560 0.401740370
0.810205890 0.124970560 0.335946320
0.935298630 0.124139530 0.662875040
0.810183170 0.997680600 0.529309180
0.935205890 0.999970560 0.466772980
0.810205890 0.999970560 0.270103510
0.987245270 0.998864480 0.712545880
0.806335140 0.373814470 0.592635140
0.935205890 0.374970560 0.401740370
0.810205890 0.374970560 0.335946320
0.931622260 0.375239720 0.663484210
0.810108090 0.244884630 0.532186790
0.935205890 0.249970560 0.466772980
0.810205890 0.249970560 0.270103510
0.863956890 0.249701600 0.699770760
0.808164180 0.625484020 0.593924700
0.935205890 0.624970560 0.401740370
0.810205890 0.624970560 0.335946320
0.928290070 0.628589450 0.666830030
0.810256820 0.500539320 0.529773510
0.935205890 0.499970560 0.466772980
0.810205890 0.499970560 0.270103510
0.864507620 0.500363420 0.700469090
0.809999280 0.879924220 0.598984160
0.935205890 0.874970560 0.401740370
0.810205890 0.874970560 0.335946320
0.932133440 0.869904030 0.668859990
0.810373750 0.753427060 0.532393750
0.935205890 0.749970560 0.466772980
0.810205890 0.749970560 0.270103510
0.875074200 0.748438470 0.727094690
0.767747730 0.769476430 0.814301990
0.874844620 0.563994630 0.881289070
0.699398380 0.707337160 0.887561850
0.783825170 0.860574770 0.839472170
0.795333100 0.563591070 0.860012190
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)
0.05986851 0.13068740 0.59659981
0.18520589 0.12497056 0.40174037
0.06020589 0.12497056 0.33594632
0.18462066 0.12497045 0.66282849
0.05990808 0.99876707 0.53540229
0.18520589 0.99997056 0.46677298
0.06020589 0.99997056 0.27010351
0.13538026 0.00006780 0.71411801
0.06025077 0.37569029 0.60100838
0.18520589 0.37497056 0.40174037
0.06020589 0.37497056 0.33594632
0.18890838 0.37390059 0.66453112
0.05978457 0.25397413 0.53189074
0.18520589 0.24997056 0.46677298
0.06020589 0.24997056 0.27010351
0.25661022 0.24847314 0.70090213
0.05808712 0.62525571 0.60321434
0.18520589 0.62497056 0.40174037
0.06020589 0.62497056 0.33594632
0.18861112 0.62556204 0.66477487
0.05999758 0.50092567 0.53540800
0.18520589 0.49997056 0.46677298
0.06020589 0.49997056 0.27010351
0.25946589 0.49974307 0.69791423
0.05699284 0.86884818 0.59982750
0.18520589 0.87497056 0.40174037
0.06020589 0.87497056 0.33594632
0.18418945 0.87368813 0.66409435
0.05976078 0.74635016 0.53281606
0.18520589 0.74997056 0.46677298
0.06020589 0.74997056 0.27010351
0.25753282 0.75046277 0.70177091
0.31155506 0.11820338 0.59689564
0.43520589 0.12497056 0.40174037
0.31020589 0.12497056 0.33594632
0.43330876 0.13157814 0.66513744
0.30993043 0.99894715 0.52860313
0.43520589 0.99997056 0.46677298
0.31020589 0.99997056 0.27010351
0.49330637 0.99955189 0.69847706
0.31274415 0.37299064 0.59277904
0.43520589 0.37497056 0.40174037
0.31020589 0.37497056 0.33594632
0.42930406 0.37300193 0.66646295
0.31008223 0.24501385 0.53147076
0.43520589 0.24997056 0.46677298
0.31020589 0.24997056 0.27010351
0.40172887 0.25041621 0.73410291
0.31181180 0.62556087 0.59284620
0.43520589 0.62497056 0.40174037
0.31020589 0.62497056 0.33594632
0.42896526 0.62461466 0.66608902
0.31039400 0.49933668 0.52961102
0.43520589 0.49997056 0.46677298
0.31020589 0.49997056 0.27010351
0.40338020 0.49878399 0.72976090
0.31048586 0.88028005 0.59730185
0.43520589 0.87497056 0.40174037
0.31020589 0.87497056 0.33594632
0.43356673 0.86762273 0.66423854
0.31000336 0.75360537 0.53160398
0.43520589 0.74997056 0.46677298
0.31020589 0.74997056 0.27010351
0.40302499 0.74815885 0.73297709
0.56022042 0.13095037 0.59879638
0.68520589 0.12497056 0.40174037
0.56020589 0.12497056 0.33594632
0.68476051 0.12743325 0.66655580
0.55959793 0.00162047 0.53435159
0.68520589 0.99997056 0.46677298
0.56020589 0.99997056 0.27010351
0.63950611 0.00176053 0.72216269
0.56028681 0.37462028 0.60466390
0.68520589 0.37497056 0.40174037
0.56020589 0.37497056 0.33594632
0.69093112 0.37583171 0.66712661
0.56020633 0.25458165 0.53258417
0.68520589 0.24997056 0.46677298
0.56020589 0.24997056 0.27010351
0.71904376 0.25044174 0.73065588
0.55856855 0.62287447 0.60301269
0.68520589 0.62497056 0.40174037
0.56020589 0.62497056 0.33594632
0.68891885 0.61935388 0.66429534
0.56018645 0.49848646 0.53582857
0.68520589 0.49997056 0.46677298
0.56020589 0.49997056 0.27010351
0.71880037 0.49966288 0.73354049
0.55636713 0.86954930 0.59437985
0.68520589 0.87497056 0.40174037
0.56020589 0.87497056 0.33594632
0.67988217 0.88135672 0.65955641
0.55960563 0.74357791 0.53182695
0.68520589 0.74997056 0.46677298
0.56020589 0.74997056 0.27010351
0.71709228 0.75373500 0.71239895
0.80782888 0.11722779 0.59796563
0.93520589 0.12497056 0.40174037
0.81020589 0.12497056 0.33594632
0.93529863 0.12413953 0.66287504
0.81018317 0.99768060 0.52930918
0.93520589 0.99997056 0.46677298
0.81020589 0.99997056 0.27010351
0.98724527 0.99886448 0.71254588
0.80633514 0.37381447 0.59263514
0.93520589 0.37497056 0.40174037
0.81020589 0.37497056 0.33594632
0.93162226 0.37523972 0.66348421
0.81010809 0.24488463 0.53218679
0.93520589 0.24997056 0.46677298
0.81020589 0.24997056 0.27010351
0.86395689 0.24970160 0.69977076
0.80816418 0.62548402 0.59392470
0.93520589 0.62497056 0.40174037
0.81020589 0.62497056 0.33594632
0.92829007 0.62858945 0.66683003
0.81025682 0.50053932 0.52977351
0.93520589 0.49997056 0.46677298
0.81020589 0.49997056 0.27010351
0.86450762 0.50036342 0.70046909
0.80999928 0.87992422 0.59898416
0.93520589 0.87497056 0.40174037
0.81020589 0.87497056 0.33594632
0.93213344 0.86990403 0.66885999
0.81037375 0.75342706 0.53239375
0.93520589 0.74997056 0.46677298
0.81020589 0.74997056 0.27010351
0.87507420 0.74843847 0.72709469
0.76774773 0.76947643 0.81430199
0.87484462 0.56399463 0.88128907
0.69939838 0.70733716 0.88756185
0.78382517 0.86057477 0.83947217
0.79533310 0.56359107 0.86001219
position of ions in cartesian coordinates (Angst):
0.91964497 2.00749961 12.44621751
2.84496249 1.91968277 8.38107546
0.92482749 1.91968277 7.00848525
2.83597273 1.91968108 13.82787493
0.92025281 15.34214086 11.16951974
2.84496249 15.36062777 9.73778057
0.92482749 15.36062777 5.63487782
2.07958700 0.00104148 14.89787280
0.92551690 5.77100860 12.53818874
2.84496249 5.75995277 8.38107546
0.92482749 5.75995277 7.00848525
2.90183674 5.74351688 13.86339506
0.91835556 3.90131693 11.09626207
2.84496249 3.83981777 9.73778057
0.92482749 3.83981777 5.63487782
3.94181012 3.81681578 14.62216416
0.89228090 9.60460298 12.58420930
2.84496249 9.60022277 8.38107546
0.92482749 9.60022277 7.00848525
2.89727050 9.60930854 13.86848016
0.92162763 7.69475929 11.16963886
2.84496249 7.68008777 9.73778057
0.92482749 7.68008777 5.63487782
3.98567629 7.67659328 14.55983083
0.87547157 13.34644640 12.51355332
2.84496249 13.44049277 8.38107546
0.92482749 13.44049277 7.00848525
2.82934888 13.42079326 13.85428320
0.91799012 11.46474452 11.11556602
2.84496249 11.52035777 9.73778057
0.92482749 11.52035777 5.63487782
3.95598225 11.52791865 14.64028858
4.78582220 1.81573158 12.45238909
6.68523249 1.91968277 8.38107546
4.76509749 1.91968277 7.00848525
6.65609053 2.02118233 13.87604406
4.76086613 15.34490709 11.02767621
6.68523249 15.36062777 9.73778057
4.76509749 15.36062777 5.63487782
7.57771861 15.35419655 14.57157255
4.80408791 5.72953906 12.36650891
6.68523249 5.75995277 8.38107546
4.76509749 5.75995277 7.00848525
6.59457401 5.72971249 13.90369675
4.76319794 3.76367735 11.08750048
6.68523249 3.83981777 9.73778057
4.76509749 3.83981777 5.63487782
6.17098931 3.84666344 15.31479618
4.78976600 9.60929057 12.36791000
6.68523249 9.60022277 8.38107546
4.76509749 9.60022277 7.00848525
6.58936968 9.59475576 13.89589585
4.76798707 7.67035069 11.04870273
6.68523249 7.68008777 9.73778057
4.76509749 7.68008777 5.63487782
6.19635552 7.66186077 15.22421351
4.76939813 13.52205227 12.46086341
6.68523249 13.44049277 8.38107546
4.76509749 13.44049277 7.00848525
6.66005322 13.32762217 13.85729128
4.76198641 11.57619238 11.09027970
6.68523249 11.52035777 9.73778057
4.76509749 11.52035777 5.63487782
6.19089911 11.49252795 15.29130941
8.60559069 2.01153911 12.49204218
10.52550249 1.91968277 8.38107546
8.60536749 1.91968277 7.00848525
10.51866097 1.95751235 13.90563378
8.59602857 0.02489217 11.14760012
10.52550249 15.36062777 9.73778057
8.60536749 15.36062777 5.63487782
9.82350452 0.02704364 15.06570027
8.60661051 5.75457209 12.61444991
10.52550249 5.75995277 8.38107546
8.60536749 5.75995277 7.00848525
10.61344821 5.77318096 13.91754197
8.60537425 3.91064909 11.11072835
10.52550249 3.83981777 9.73778057
8.60536749 3.83981777 5.63487782
11.04528872 3.84705560 15.24288452
8.58021618 9.56802456 12.58000250
10.52550249 9.60022277 8.38107546
8.60536749 9.60022277 7.00848525
10.58253757 9.51394450 13.85847624
8.60506887 7.65729039 11.17841276
10.52550249 7.68008777 9.73778057
8.60536749 7.68008777 5.63487782
11.04154999 7.67536147 15.30306302
8.54639999 13.35721636 12.39990488
10.52550249 13.44049277 8.38107546
8.60536749 13.44049277 7.00848525
10.44372440 13.53859108 13.75961306
8.59614685 11.42215976 11.09493128
10.52550249 11.52035777 9.73778057
8.60536749 11.52035777 5.63487782
11.01531188 11.57818363 14.86200990
12.40912405 1.80074546 12.47471114
14.36577249 1.91968277 8.38107546
12.44563749 1.91968277 7.00848525
14.36719708 1.90691725 13.82884605
12.44528849 15.32545151 11.04240577
14.36577249 15.36062777 9.73778057
12.44563749 15.36062777 5.63487782
15.16515357 15.34363719 14.86507514
12.38617859 5.74219398 12.36350688
14.36577249 5.75995277 8.38107546
12.44563749 5.75995277 7.00848525
14.31072407 5.76408736 13.84155451
12.44413518 3.76169239 11.10243824
14.36577249 3.83981777 9.73778057
12.44563749 3.83981777 5.63487782
13.27131090 3.83568625 14.59856161
12.41427462 9.60811007 12.39040958
14.36577249 9.60022277 8.38107546
12.44563749 9.60022277 7.00848525
14.25953803 9.65581283 13.91135474
12.44641983 7.68882454 11.05209258
14.36577249 7.68008777 9.73778057
12.44563749 7.68008777 5.63487782
13.27977071 7.68612252 14.61313012
12.44246374 13.51658634 12.49595963
14.36577249 13.44049277 8.38107546
12.44563749 13.44049277 7.00848525
14.31857634 13.36266540 13.95370360
12.44821600 11.57345334 11.10675582
14.36577249 11.52035777 9.73778057
12.44563749 11.52035777 5.63487782
13.44208479 11.49682321 15.16859126
11.79343430 11.81998900 16.98790297
13.43855820 8.66356663 18.38538208
10.74351447 10.86546270 18.51624431
12.04040114 13.21935789 17.51300125
12.21717538 8.65736751 17.94150551
--------------------------------------------------------------------------------------------------------
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)
total amount of memory used by VASP MPI-rank0 191947. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13210. kBytes
fftplans : 24745. kBytes
grid : 58261. kBytes
one-center: 408. kBytes
wavefun : 65323. kBytes
INWAV: cpu time 0.0004: real time 0.0098
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 55
(NGX =128 NGY =128 NGZ =168)
gives a total of 92455 points