vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.15 21:52:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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
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
POTCAR: PAW_PBE C 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.993 0.368 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.993 0.436 0.187- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.118 0.368 0.354- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.118 0.436 0.104- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.994 0.641 0.267- 206 1.70 7 2.37 10 2.37 151 2.38
6 0.995 0.163 0.187- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.119 0.643 0.350- 207 1.66 5 2.37 53 2.37 28 2.41
8 0.120 0.163 0.103- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.993 0.232 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.993 0.572 0.187- 13 2.36 156 2.37 5 2.37 12 2.38
11 0.118 0.232 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.118 0.572 0.102- 47 2.35 58 2.37 10 2.38 39 2.39
13 0.993 0.504 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.993 0.301 0.187- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.118 0.504 0.354- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.118 0.301 0.104- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.993 0.368 0.604- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.993 0.436 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.118 0.368 0.687- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.118 0.436 0.437- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.997 0.642 0.603- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.995 0.163 0.521- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.121 0.641 0.689- 209 1.70 69 2.37 21 2.38 44 2.38
24 0.120 0.163 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.993 0.232 0.603- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.493 0.574 0.522- 124 2.39 76 2.39 125 2.40 117 2.42
27 0.118 0.232 0.688- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.119 0.573 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.993 0.504 0.604- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.993 0.301 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.118 0.504 0.687- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.118 0.301 0.437- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.993 0.368 0.937- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.993 0.436 0.854- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.118 0.368 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.118 0.436 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.995 0.642 0.936- 210 1.69 39 2.38 183 2.38 138 2.39
38 0.995 0.163 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.120 0.642 0.021- 211 1.69 85 2.38 37 2.38 12 2.39
40 0.120 0.163 0.769- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.993 0.232 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.494 0.572 0.855- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.118 0.232 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.118 0.572 0.770- 31 2.36 138 2.38 23 2.38 90 2.38
45 0.993 0.504 0.937- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.993 0.301 0.854- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.118 0.504 0.020- 12 2.35 4 2.37 45 2.37 93 2.37
48 0.118 0.301 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.243 0.368 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.243 0.436 0.187- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.368 0.368 0.354- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.368 0.436 0.104- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.244 0.641 0.266- 212 1.70 58 2.37 55 2.37 7 2.37
54 0.245 0.163 0.187- 200 1.69 56 2.38 8 2.38 57 2.39
55 0.368 0.642 0.352- 213 1.67 53 2.37 101 2.38 76 2.40
56 0.370 0.163 0.103- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.243 0.232 0.269- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.243 0.572 0.186- 61 2.36 53 2.37 12 2.37 60 2.38
59 0.368 0.232 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.369 0.572 0.102- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.243 0.504 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.243 0.301 0.187- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.368 0.504 0.354- 68 2.37 61 2.37 109 2.37 76 2.37
64 0.368 0.301 0.104- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.243 0.368 0.604- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.243 0.436 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.368 0.368 0.687- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.368 0.436 0.437- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.247 0.641 0.607- 214 1.67 71 2.37 23 2.37 74 2.40
70 0.245 0.163 0.521- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.371 0.640 0.692- 215 1.70 92 2.36 117 2.37 69 2.37
72 0.370 0.163 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.243 0.232 0.603- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.244 0.573 0.521- 77 2.38 76 2.39 28 2.39 69 2.40
75 0.368 0.232 0.688- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.368 0.573 0.436- 63 2.37 74 2.39 26 2.39 55 2.40
77 0.243 0.504 0.604- 66 2.37 31 2.37 79 2.37 74 2.38
78 0.243 0.301 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.368 0.504 0.687- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.368 0.301 0.437- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.243 0.368 0.937- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.243 0.436 0.854- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.368 0.368 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.368 0.436 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.245 0.642 0.937- 216 1.70 39 2.38 87 2.38 90 2.39
86 0.245 0.163 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.370 0.642 0.021- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.370 0.163 0.769- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.243 0.232 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.243 0.572 0.855- 93 2.35 92 2.38 44 2.38 85 2.39
91 0.368 0.232 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.369 0.571 0.772- 71 2.36 79 2.36 42 2.37 90 2.38
93 0.243 0.504 0.937- 90 2.35 82 2.37 47 2.37 95 2.37
94 0.243 0.301 0.854- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.368 0.504 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.368 0.301 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.493 0.368 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.493 0.436 0.187- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.618 0.368 0.354- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.618 0.436 0.104- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.494 0.642 0.270- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.495 0.163 0.187- 218 1.69 104 2.38 56 2.38 105 2.39
103 0.621 0.641 0.352- 231 1.68 149 2.37 101 2.38 124 2.39
104 0.620 0.163 0.103- 219 1.69 102 2.38 150 2.38 139 2.39
105 0.493 0.232 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.493 0.572 0.188- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.618 0.232 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.618 0.572 0.103- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.493 0.504 0.270- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.493 0.301 0.187- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.618 0.504 0.354- 116 2.37 109 2.37 157 2.37 124 2.37
112 0.618 0.301 0.104- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.493 0.368 0.604- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.493 0.436 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.618 0.368 0.687- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.618 0.436 0.437- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.494 0.643 0.607- 232 1.67 71 2.37 119 2.38 26 2.42
118 0.495 0.163 0.521- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.621 0.641 0.689- 233 1.70 117 2.38 165 2.38 140 2.38
120 0.620 0.163 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.493 0.232 0.603- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.994 0.572 0.521- 29 2.37 172 2.38 28 2.39 21 2.39
123 0.618 0.232 0.688- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.618 0.573 0.436- 111 2.37 170 2.39 26 2.39 103 2.39
125 0.493 0.504 0.604- 114 2.37 79 2.37 127 2.37 26 2.40
126 0.493 0.301 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.618 0.504 0.687- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.618 0.301 0.437- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.493 0.368 0.937- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.493 0.436 0.854- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.618 0.368 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.618 0.436 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.496 0.642 0.937- 234 1.69 135 2.37 87 2.38 42 2.39
134 0.495 0.163 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.621 0.642 0.021- 235 1.69 133 2.37 181 2.38 108 2.39
136 0.620 0.163 0.769- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.493 0.232 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.993 0.572 0.854- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.618 0.232 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.619 0.572 0.770- 127 2.36 186 2.38 42 2.38 119 2.38
141 0.493 0.504 0.937- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.493 0.301 0.854- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.618 0.504 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.618 0.301 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.743 0.368 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.743 0.436 0.187- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.868 0.368 0.354- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.868 0.436 0.104- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.746 0.641 0.268- 236 1.70 103 2.37 154 2.38 151 2.38
150 0.745 0.163 0.187- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.870 0.641 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.870 0.163 0.103- 225 1.69 150 2.38 6 2.38 187 2.39
153 0.743 0.232 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.744 0.572 0.187- 157 2.36 156 2.37 149 2.38 108 2.38
155 0.868 0.232 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.868 0.572 0.102- 191 2.35 10 2.37 154 2.37 183 2.39
157 0.743 0.504 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.743 0.301 0.187- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.868 0.504 0.354- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.868 0.301 0.104- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.743 0.368 0.604- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.743 0.436 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.868 0.368 0.687- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.868 0.436 0.437- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.746 0.641 0.604- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.745 0.163 0.521- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.871 0.642 0.687- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.870 0.163 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.743 0.232 0.603- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.743 0.572 0.521- 173 2.36 172 2.38 124 2.39 165 2.39
171 0.868 0.232 0.688- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.869 0.572 0.436- 159 2.36 170 2.38 122 2.38 151 2.39
173 0.743 0.504 0.604- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.743 0.301 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.868 0.504 0.687- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.868 0.301 0.437- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.743 0.368 0.937- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.743 0.436 0.854- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.868 0.368 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.868 0.436 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.745 0.642 0.936- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.745 0.163 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.870 0.642 0.020- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.870 0.163 0.769- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.743 0.232 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.744 0.572 0.854- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.868 0.232 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.869 0.572 0.769- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.743 0.504 0.937- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.743 0.301 0.854- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.868 0.504 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.868 0.301 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.446 0.774 0.565- 242 1.39 243 1.45 290 1.55 244 1.64
194 0.000 0.117 0.253- 270 1.00 6 1.69
195 0.125 0.117 0.037- 247 1.00 8 1.69
196 0.000 0.117 0.586- 272 1.00 22 1.69
197 0.125 0.117 0.370- 249 1.00 24 1.69
198 0.000 0.117 0.920- 274 1.00 38 1.69
199 0.125 0.117 0.704- 251 1.00 40 1.69
200 0.250 0.117 0.253- 252 1.00 54 1.69
201 0.375 0.117 0.037- 253 1.00 56 1.69
202 0.250 0.117 0.586- 254 1.00 70 1.69
203 0.375 0.117 0.370- 255 1.00 72 1.69
204 0.250 0.117 0.920- 256 1.00 86 1.69
205 0.375 0.117 0.704- 257 1.00 88 1.69
206 0.999 0.687 0.202- 282 1.00 5 1.70
207 0.123 0.692 0.405- 259 0.99 7 1.66
208 0.005 0.688 0.538- 284 1.00 21 1.69
209 0.125 0.687 0.755- 260 1.00 23 1.70
210 1.000 0.687 0.870- 286 1.00 37 1.69
211 0.124 0.688 0.086- 262 1.00 39 1.69
212 0.251 0.687 0.201- 263 1.00 53 1.70
213 0.367 0.689 0.414- 264 1.00 55 1.67
214 0.254 0.688 0.544- 312 1.01 69 1.67
215 0.375 0.686 0.758- 265 1.01 71 1.70
216 0.249 0.688 0.871- 266 1.00 85 1.70
217 0.375 0.688 0.086- 267 1.01 87 1.69
218 0.500 0.117 0.253- 246 1.00 102 1.69
219 0.625 0.117 0.037- 271 1.00 104 1.69
220 0.500 0.117 0.586- 248 1.00 118 1.69
221 0.625 0.117 0.370- 273 1.00 120 1.69
222 0.500 0.117 0.920- 250 1.00 134 1.69
223 0.625 0.117 0.704- 275 1.00 136 1.69
224 0.750 0.117 0.253- 276 1.00 150 1.69
225 0.875 0.117 0.037- 277 1.00 152 1.69
226 0.750 0.117 0.586- 278 1.00 166 1.69
227 0.875 0.117 0.370- 279 1.00 168 1.69
228 0.750 0.117 0.920- 280 1.00 182 1.69
229 0.875 0.117 0.704- 281 1.00 184 1.69
230 0.500 0.688 0.203- 258 1.00 101 1.70
231 0.633 0.687 0.416- 283 0.92 103 1.68
232 0.492 0.692 0.551- 117 1.67
233 0.627 0.687 0.756- 285 1.00 119 1.70
234 0.501 0.687 0.871- 261 1.01 133 1.69
235 0.625 0.688 0.087- 287 1.00 135 1.69
236 0.751 0.687 0.203- 288 1.00 149 1.70
237 0.877 0.687 0.419- 289 1.00 151 1.69
238 0.750 0.687 0.537- 313 1.00 165 1.69
239 0.876 0.688 0.753- 291 1.00 167 1.70
240 0.751 0.687 0.871- 292 1.01 181 1.69
241 0.874 0.688 0.086- 293 1.00 183 1.69
242 0.361 0.781 0.538- 290 0.98 193 1.39 320 1.45
243 0.487 0.774 0.645- 314 1.23 193 1.45
244 0.512 0.789 0.492- 316 1.16 193 1.64
245 0.262 0.803 0.613- 318 1.39
246 0.451 0.115 0.293- 218 1.00
247 0.076 0.115 0.997- 195 1.00
248 0.451 0.115 0.626- 220 1.00
249 0.076 0.115 0.330- 197 1.00
250 0.451 0.115 0.960- 222 1.00
251 0.076 0.115 0.664- 199 1.00
252 0.201 0.114 0.293- 200 1.00
253 0.326 0.115 0.997- 201 1.00
254 0.201 0.115 0.626- 202 1.00
255 0.326 0.115 0.330- 203 1.00
256 0.201 0.115 0.960- 204 1.00
257 0.326 0.115 0.664- 205 1.00
258 0.451 0.690 0.164- 230 1.00
259 0.090 0.693 0.456- 207 0.99
260 0.076 0.689 0.794- 209 1.00
261 0.452 0.689 0.831- 234 1.01
262 0.075 0.690 0.126- 211 1.00
263 0.201 0.690 0.162- 212 1.00
264 0.322 0.689 0.457- 213 1.00
265 0.326 0.688 0.798- 215 1.01
266 0.200 0.689 0.831- 216 1.00
267 0.326 0.690 0.126- 217 1.01
268 0.160 0.799 0.686- 318 1.07
269 0.197 0.883 0.670- 319 1.08
270 0.951 0.114 0.293- 194 1.00
271 0.576 0.115 0.997- 219 1.00
272 0.951 0.115 0.626- 196 1.00
273 0.576 0.115 0.330- 221 1.00
274 0.951 0.115 0.960- 198 1.00
275 0.576 0.115 0.664- 223 1.00
276 0.701 0.115 0.293- 224 1.00
277 0.826 0.115 0.997- 225 1.00
278 0.701 0.115 0.626- 226 1.00
279 0.826 0.115 0.330- 227 1.00
280 0.701 0.115 0.960- 228 1.00
281 0.826 0.115 0.664- 229 1.00
282 0.950 0.690 0.162- 206 1.00
283 0.589 0.705 0.438- 231 0.92
284 0.958 0.690 0.497- 208 1.00
285 0.578 0.689 0.795- 233 1.00
286 0.951 0.690 0.830- 210 1.00
287 0.576 0.690 0.127- 235 1.00
288 0.701 0.690 0.164- 236 1.00
289 0.829 0.689 0.460- 237 1.00
290 0.357 0.749 0.562- 242 0.98 193 1.55
291 0.827 0.690 0.793- 239 1.00
292 0.702 0.690 0.830- 240 1.01
293 0.826 0.690 0.126- 241 1.00
294 0.567 0.809 0.673- 314 0.85
295 0.490 0.831 0.655- 314 0.88
296 0.524 0.836 0.802- 315 0.93
297 0.524 0.789 0.801- 315 0.86
298 0.449 0.811 0.784- 315 0.83
299 0.606 0.795 0.528- 316 0.98
300 0.604 0.788 0.431- 316 0.91
301 0.640 0.855 0.430- 317 0.90
302 0.565 0.861 0.489- 317 0.91
303 0.562 0.853 0.392- 317 0.97
304 0.260 0.788 0.733- 318 1.09
305 0.199 0.866 0.771- 319 1.07
306 0.295 0.872 0.718- 319 1.07
307 0.376 0.804 0.421- 320 1.03
308 0.287 0.773 0.436- 320 1.04
309 0.253 0.851 0.416- 321 1.09
310 0.317 0.866 0.501- 321 1.04
311 0.229 0.834 0.515- 321 1.03
312 0.250 0.721 0.566- 214 1.01
313 0.702 0.688 0.496- 238 1.00
314 0.513 0.808 0.683- 294 0.85 295 0.88 243 1.23 315 1.49
315 0.502 0.811 0.773- 298 0.83 297 0.86 296 0.93 314 1.49
316 0.580 0.803 0.475- 300 0.91 299 0.98 244 1.16 317 1.31
317 0.587 0.845 0.445- 301 0.90 302 0.91 303 0.97 316 1.31
318 0.226 0.810 0.689- 268 1.07 304 1.09 245 1.39 319 1.49
319 0.230 0.861 0.713- 306 1.07 305 1.07 269 1.08 318 1.49
320 0.326 0.798 0.462- 307 1.03 308 1.04 321 1.41 242 1.45
321 0.279 0.840 0.475- 311 1.03 310 1.04 309 1.09 320 1.41
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.993158440 0.368436140 0.270181690
0.993158440 0.436353950 0.186848350
0.118158440 0.368436140 0.353515020
0.118158440 0.436353950 0.103515020
0.994437740 0.641003290 0.267439020
0.994974940 0.162787230 0.187383000
0.119489930 0.642523540 0.350357290
0.119972950 0.162791800 0.102831680
0.993235350 0.232326760 0.269224740
0.992678890 0.571805590 0.186594100
0.118258220 0.232403870 0.354154670
0.117797130 0.572107200 0.102162600
0.993158440 0.504271750 0.270181690
0.993158440 0.300518340 0.186848350
0.118158440 0.504271750 0.353515020
0.118158440 0.300518340 0.103515020
0.993158440 0.368436140 0.603515020
0.993158440 0.436353950 0.520181690
0.118158440 0.368436140 0.686848350
0.118158440 0.436353950 0.436848350
0.997025900 0.641786370 0.602868770
0.995244780 0.162864860 0.520617850
0.120854690 0.641046720 0.688568270
0.120223860 0.162905290 0.436070070
0.993195120 0.232321600 0.602610230
0.493050460 0.574070990 0.521678860
0.118179240 0.232346920 0.687601020
0.118690650 0.573499200 0.435190550
0.993158440 0.504271750 0.603515020
0.993158440 0.300518340 0.520181690
0.118158440 0.504271750 0.686848350
0.118158440 0.300518340 0.436848350
0.993158440 0.368436140 0.936848350
0.993158440 0.436353950 0.853515020
0.118158440 0.368436140 0.020181690
0.118158440 0.436353950 0.770181690
0.994985590 0.641583540 0.936092250
0.995192920 0.162882950 0.854005910
0.119664900 0.641692820 0.020784200
0.120220570 0.162856830 0.769468780
0.993222390 0.232331570 0.936050370
0.494344380 0.572097090 0.855402080
0.118200990 0.232343160 0.021013520
0.118452530 0.571930550 0.770169260
0.993158440 0.504271750 0.936848350
0.993158440 0.300518340 0.853515020
0.118158440 0.504271750 0.020181690
0.118158440 0.300518340 0.770181690
0.243158440 0.368436140 0.270181690
0.243158440 0.436353950 0.186848350
0.368158440 0.368436140 0.353515020
0.368158440 0.436353950 0.103515020
0.244331220 0.640727200 0.266297400
0.244972610 0.162791890 0.187379320
0.367617200 0.641954800 0.352109150
0.369969060 0.162796040 0.102828420
0.243248860 0.232326280 0.269229960
0.243027740 0.571594730 0.185916830
0.368260610 0.232403170 0.354158090
0.368530090 0.572165060 0.102406360
0.243158440 0.504271750 0.270181690
0.243158440 0.300518340 0.186848350
0.368158440 0.504271750 0.353515020
0.368158440 0.300518340 0.103515020
0.243158440 0.368436140 0.603515020
0.243158440 0.436353950 0.520181690
0.368158440 0.368436140 0.686848350
0.368158440 0.436353950 0.436848350
0.247397500 0.641468470 0.606595390
0.245248630 0.162899090 0.520632020
0.370683100 0.639817370 0.692319900
0.370211540 0.162916470 0.436062200
0.243203160 0.232338770 0.602666410
0.243501200 0.573173110 0.520941710
0.368224700 0.232337010 0.687607760
0.368471940 0.572946160 0.435710830
0.243158440 0.504271750 0.603515020
0.243158440 0.300518340 0.520181690
0.368158440 0.504271750 0.686848350
0.368158440 0.300518340 0.436848350
0.243158440 0.368436140 0.936848350
0.243158440 0.436353950 0.853515020
0.368158440 0.368436140 0.020181690
0.368158440 0.436353950 0.770181690
0.244952550 0.641583000 0.937076590
0.245196010 0.162901880 0.854018380
0.370429980 0.641743920 0.020928330
0.370218870 0.162841730 0.769461430
0.243221640 0.232339130 0.936099410
0.243215080 0.572154990 0.855123640
0.368223800 0.232345020 0.021012800
0.369132740 0.570970210 0.772211750
0.243158440 0.504271750 0.936848350
0.243158440 0.300518340 0.853515020
0.368158440 0.504271750 0.020181690
0.368158440 0.300518340 0.770181690
0.493158440 0.368436140 0.270181690
0.493158440 0.436353950 0.186848350
0.618158440 0.368436140 0.353515020
0.618158440 0.436353950 0.103515020
0.494131600 0.642066200 0.269520660
0.494975900 0.162801460 0.187353470
0.620635130 0.641194400 0.351847500
0.619979600 0.162795400 0.102824900
0.493235350 0.232326760 0.269224740
0.493239560 0.572427340 0.187770570
0.618258220 0.232403870 0.354154670
0.618200870 0.572227240 0.102762290
0.493158440 0.504271750 0.270181690
0.493158440 0.300518340 0.186848350
0.618158440 0.504271750 0.353515020
0.618158440 0.300518340 0.103515020
0.493158440 0.368436140 0.603515020
0.493158440 0.436353950 0.520181690
0.618158440 0.368436140 0.686848350
0.618158440 0.436353950 0.436848350
0.494318080 0.643296710 0.607305340
0.495248470 0.162888110 0.520587480
0.621263060 0.641371120 0.688804690
0.620244720 0.162926370 0.436077960
0.493195120 0.232321600 0.602610230
0.993926260 0.572445200 0.520641610
0.618179240 0.232346920 0.687601020
0.617868870 0.572677490 0.436251190
0.493158440 0.504271750 0.603515020
0.493158440 0.300518340 0.520181690
0.618158440 0.504271750 0.686848350
0.618158440 0.300518340 0.436848350
0.493158440 0.368436140 0.936848350
0.493158440 0.436353950 0.853515020
0.618158440 0.368436140 0.020181690
0.618158440 0.436353950 0.770181690
0.495633310 0.641674100 0.936849610
0.495189310 0.162892540 0.853997590
0.620515560 0.641676730 0.021051850
0.620223660 0.162858280 0.769473400
0.493222390 0.232331570 0.936050370
0.993238940 0.572159560 0.854384990
0.618200990 0.232343160 0.021013520
0.618757270 0.571927820 0.769955410
0.493158440 0.504271750 0.936848350
0.493158440 0.300518340 0.853515020
0.618158440 0.504271750 0.020181690
0.618158440 0.300518340 0.770181690
0.743158440 0.368436140 0.270181690
0.743158440 0.436353950 0.186848350
0.868158440 0.368436140 0.353515020
0.868158440 0.436353950 0.103515020
0.745681420 0.640875660 0.268206830
0.744978190 0.162796520 0.187365320
0.870491200 0.641437710 0.353282510
0.869983190 0.162792050 0.102825790
0.743248860 0.232326280 0.269229960
0.743740040 0.571813290 0.186580120
0.868260610 0.232403170 0.354158090
0.868295640 0.572044320 0.101929530
0.743158440 0.504271750 0.270181690
0.743158440 0.300518340 0.186848350
0.868158440 0.504271750 0.353515020
0.868158440 0.300518340 0.103515020
0.743158440 0.368436140 0.603515020
0.743158440 0.436353950 0.520181690
0.868158440 0.368436140 0.686848350
0.868158440 0.436353950 0.436848350
0.745807430 0.641386930 0.603503080
0.745262250 0.162889420 0.520647640
0.871429730 0.641795390 0.687114190
0.870220390 0.162901670 0.436062270
0.743203160 0.232338770 0.602666410
0.743365240 0.572289010 0.520821500
0.868224700 0.232337010 0.687607760
0.868527650 0.572348370 0.436081610
0.743158440 0.504271750 0.603515020
0.743158440 0.300518340 0.520181690
0.868158440 0.504271750 0.686848350
0.868158440 0.300518340 0.436848350
0.743158440 0.368436140 0.936848350
0.743158440 0.436353950 0.853515020
0.868158440 0.368436140 0.020181690
0.868158440 0.436353950 0.770181690
0.745382050 0.641598690 0.936233520
0.745197010 0.162900690 0.854025360
0.870070990 0.641555740 0.020480730
0.870217620 0.162836950 0.769470550
0.743221640 0.232339130 0.936099410
0.743758560 0.572214920 0.854314600
0.868223800 0.232345020 0.021012800
0.868645000 0.572379140 0.769169910
0.743158440 0.504271750 0.936848350
0.743158440 0.300518340 0.853515020
0.868158440 0.504271750 0.020181690
0.868158440 0.300518340 0.770181690
0.445564830 0.774088900 0.565228150
0.000212420 0.117017960 0.253184950
0.125205130 0.117036620 0.036999810
0.000379560 0.117042790 0.586352050
0.125261650 0.117129630 0.370249740
0.000264020 0.117072200 0.919754800
0.125379120 0.117086950 0.703651500
0.250218590 0.117015020 0.253173530
0.375187750 0.117036240 0.036997860
0.250393000 0.117101590 0.586404420
0.375234270 0.117145500 0.370227220
0.250251870 0.117081760 0.919759880
0.375373050 0.117046850 0.703683280
0.999152220 0.686852750 0.201642260
0.123357110 0.691507370 0.405021770
0.004959450 0.687717170 0.538366350
0.124937580 0.686941970 0.754622070
0.999963980 0.687456670 0.870425590
0.124007760 0.687718740 0.085855710
0.250552110 0.686708610 0.200615120
0.367426320 0.688669890 0.413677710
0.254176730 0.687538110 0.543784490
0.375150820 0.686000950 0.757824250
0.249305180 0.687522490 0.871370950
0.375465100 0.687552670 0.086456700
0.500203660 0.117035860 0.253182170
0.625177640 0.117030590 0.037007050
0.500371940 0.117094490 0.586381940
0.625224710 0.117151370 0.370241000
0.500237530 0.117083970 0.919763850
0.625361190 0.117069770 0.703679590
0.750190790 0.117021060 0.253166980
0.875193580 0.117036620 0.036997100
0.750350190 0.117048860 0.586353940
0.875211720 0.117109720 0.370268110
0.750234000 0.117076990 0.919754710
0.875350420 0.117045370 0.703693260
0.500308110 0.687785190 0.203443890
0.633058950 0.686953150 0.415816360
0.492339830 0.692403690 0.551141230
0.627359200 0.686645580 0.755822220
0.500919390 0.687453690 0.871126900
0.625379190 0.687519310 0.086717560
0.750510500 0.687125640 0.203157790
0.876817090 0.687119020 0.419207740
0.749985590 0.687024760 0.537433110
0.875773940 0.687609400 0.753104050
0.751156900 0.687449970 0.870789940
0.874366000 0.687553550 0.085714590
0.361395200 0.781190550 0.538487700
0.486861660 0.773544820 0.644867430
0.512067920 0.788582300 0.491627200
0.262158000 0.802591290 0.612583210
0.451239930 0.114542470 0.292994650
0.076262860 0.114508890 0.997185830
0.451416880 0.114599370 0.626181880
0.076263840 0.114607300 0.330484900
0.451266920 0.114577120 0.959543110
0.076428540 0.114579410 0.663847820
0.201256010 0.114498130 0.292980530
0.326248960 0.114523690 0.997174550
0.201434030 0.114600500 0.626199330
0.326241950 0.114638420 0.330446900
0.201276330 0.114561060 0.959531060
0.326437840 0.114572930 0.663852810
0.451371310 0.690264000 0.163550550
0.089587160 0.692801040 0.456090290
0.075733290 0.689182890 0.794339390
0.451784010 0.689338170 0.831060750
0.075155350 0.689923920 0.126059460
0.200994750 0.689880770 0.161607740
0.322190230 0.689270060 0.456932120
0.325879550 0.688395350 0.797540800
0.200446990 0.689490580 0.831215580
0.326283280 0.689681990 0.126491500
0.160198210 0.799332150 0.686259620
0.196992270 0.883460060 0.669864550
0.951247800 0.114488840 0.292979820
0.576247680 0.114524100 0.997174880
0.951428120 0.114534530 0.626142690
0.576244870 0.114674120 0.330441680
0.951286640 0.114537790 0.959516080
0.576427690 0.114609530 0.663849830
0.701240000 0.114530660 0.292988200
0.826256980 0.114511480 0.997178720
0.701422950 0.114579780 0.626184630
0.826241550 0.114615120 0.330469930
0.701269180 0.114556530 0.959532950
0.826417610 0.114554570 0.663873890
0.950049410 0.689564780 0.162023280
0.589384530 0.704869810 0.438327780
0.958109260 0.690313000 0.496752560
0.577788450 0.689366220 0.794913050
0.951110980 0.689906520 0.830422350
0.576391950 0.689938980 0.126576120
0.701382440 0.689663880 0.163519850
0.828633680 0.689496520 0.459620670
0.356589810 0.749425120 0.561606440
0.826908010 0.689823690 0.793067170
0.702388250 0.689516070 0.830397370
0.825611890 0.689820340 0.125882080
0.566814750 0.808751510 0.673044170
0.490263610 0.830749460 0.654524380
0.523509810 0.836476060 0.802362130
0.524155160 0.788933430 0.801363070
0.449374900 0.811394180 0.783945620
0.605915100 0.794757240 0.527684020
0.603795370 0.787682670 0.431070330
0.640190490 0.854901210 0.430172010
0.564619860 0.860608380 0.488530660
0.561620920 0.852841740 0.392165260
0.259599920 0.788122090 0.732786510
0.198843590 0.866484890 0.770598620
0.295410130 0.871990400 0.718176370
0.375679830 0.804083820 0.420726510
0.287450440 0.772615850 0.435561440
0.252908990 0.851107030 0.416278550
0.317064420 0.865767760 0.500708770
0.228633240 0.833794780 0.515441980
0.249603370 0.720639390 0.565622990
0.702184210 0.687878100 0.496050870
0.513174510 0.808022950 0.683224900
0.501675780 0.811335230 0.772950190
0.580448330 0.802722150 0.474935500
0.586746080 0.845167570 0.444755180
0.226181730 0.810442010 0.689282380
0.229668030 0.861036940 0.713068020
0.326422390 0.798268070 0.461887450
0.278691880 0.839619650 0.474971490
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
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.064650769 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
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= 753
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1416 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 80 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 280 NGZF= 160
support grid NGXF= 160 NGYF= 280 NGZF= 160
ions per type = 193 52 68 8
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.35, 16.21 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 25.22 46.42 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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 -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= -0.547E-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 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1184.0000 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 = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.50 151.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.895911 1.693026 10.920799 0.802656
Thomas-Fermi vector in A = 2.018303
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 161
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 : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
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)
0.99315844 0.36843614 0.27018169
0.99315844 0.43635395 0.18684835
0.11815844 0.36843614 0.35351502
0.11815844 0.43635395 0.10351502
0.99443774 0.64100329 0.26743902
0.99497494 0.16278723 0.18738300
0.11948993 0.64252354 0.35035729
0.11997295 0.16279180 0.10283168
0.99323535 0.23232676 0.26922474
0.99267889 0.57180559 0.18659410
0.11825822 0.23240387 0.35415467
0.11779713 0.57210720 0.10216260
0.99315844 0.50427175 0.27018169
0.99315844 0.30051834 0.18684835
0.11815844 0.50427175 0.35351502
0.11815844 0.30051834 0.10351502
0.99315844 0.36843614 0.60351502
0.99315844 0.43635395 0.52018169
0.11815844 0.36843614 0.68684835
0.11815844 0.43635395 0.43684835
0.99702590 0.64178637 0.60286877
0.99524478 0.16286486 0.52061785
0.12085469 0.64104672 0.68856827
0.12022386 0.16290529 0.43607007
0.99319512 0.23232160 0.60261023
0.49305046 0.57407099 0.52167886
0.11817924 0.23234692 0.68760102
0.11869065 0.57349920 0.43519055
0.99315844 0.50427175 0.60351502
0.99315844 0.30051834 0.52018169
0.11815844 0.50427175 0.68684835
0.11815844 0.30051834 0.43684835
0.99315844 0.36843614 0.93684835
0.99315844 0.43635395 0.85351502
0.11815844 0.36843614 0.02018169
0.11815844 0.43635395 0.77018169
0.99498559 0.64158354 0.93609225
0.99519292 0.16288295 0.85400591
0.11966490 0.64169282 0.02078420
0.12022057 0.16285683 0.76946878
0.99322239 0.23233157 0.93605037
0.49434438 0.57209709 0.85540208
0.11820099 0.23234316 0.02101352
0.11845253 0.57193055 0.77016926
0.99315844 0.50427175 0.93684835
0.99315844 0.30051834 0.85351502
0.11815844 0.50427175 0.02018169
0.11815844 0.30051834 0.77018169
0.24315844 0.36843614 0.27018169
0.24315844 0.43635395 0.18684835
0.36815844 0.36843614 0.35351502
0.36815844 0.43635395 0.10351502
0.24433122 0.64072720 0.26629740
0.24497261 0.16279189 0.18737932
0.36761720 0.64195480 0.35210915
0.36996906 0.16279604 0.10282842
0.24324886 0.23232628 0.26922996
0.24302774 0.57159473 0.18591683
0.36826061 0.23240317 0.35415809
0.36853009 0.57216506 0.10240636
0.24315844 0.50427175 0.27018169
0.24315844 0.30051834 0.18684835
0.36815844 0.50427175 0.35351502
0.36815844 0.30051834 0.10351502
0.24315844 0.36843614 0.60351502
0.24315844 0.43635395 0.52018169
0.36815844 0.36843614 0.68684835
0.36815844 0.43635395 0.43684835
0.24739750 0.64146847 0.60659539
0.24524863 0.16289909 0.52063202
0.37068310 0.63981737 0.69231990
0.37021154 0.16291647 0.43606220
0.24320316 0.23233877 0.60266641
0.24350120 0.57317311 0.52094171
0.36822470 0.23233701 0.68760776
0.36847194 0.57294616 0.43571083
0.24315844 0.50427175 0.60351502
0.24315844 0.30051834 0.52018169
0.36815844 0.50427175 0.68684835
0.36815844 0.30051834 0.43684835
0.24315844 0.36843614 0.93684835
0.24315844 0.43635395 0.85351502
0.36815844 0.36843614 0.02018169
0.36815844 0.43635395 0.77018169
0.24495255 0.64158300 0.93707659
0.24519601 0.16290188 0.85401838
0.37042998 0.64174392 0.02092833
0.37021887 0.16284173 0.76946143
0.24322164 0.23233913 0.93609941
0.24321508 0.57215499 0.85512364
0.36822380 0.23234502 0.02101280
0.36913274 0.57097021 0.77221175
0.24315844 0.50427175 0.93684835
0.24315844 0.30051834 0.85351502
0.36815844 0.50427175 0.02018169
0.36815844 0.30051834 0.77018169
0.49315844 0.36843614 0.27018169
0.49315844 0.43635395 0.18684835
0.61815844 0.36843614 0.35351502
0.61815844 0.43635395 0.10351502
0.49413160 0.64206620 0.26952066
0.49497590 0.16280146 0.18735347
0.62063513 0.64119440 0.35184750
0.61997960 0.16279540 0.10282490
0.49323535 0.23232676 0.26922474
0.49323956 0.57242734 0.18777057
0.61825822 0.23240387 0.35415467
0.61820087 0.57222724 0.10276229
0.49315844 0.50427175 0.27018169
0.49315844 0.30051834 0.18684835
0.61815844 0.50427175 0.35351502
0.61815844 0.30051834 0.10351502
0.49315844 0.36843614 0.60351502
0.49315844 0.43635395 0.52018169
0.61815844 0.36843614 0.68684835
0.61815844 0.43635395 0.43684835
0.49431808 0.64329671 0.60730534
0.49524847 0.16288811 0.52058748
0.62126306 0.64137112 0.68880469
0.62024472 0.16292637 0.43607796
0.49319512 0.23232160 0.60261023
0.99392626 0.57244520 0.52064161
0.61817924 0.23234692 0.68760102
0.61786887 0.57267749 0.43625119
0.49315844 0.50427175 0.60351502
0.49315844 0.30051834 0.52018169
0.61815844 0.50427175 0.68684835
0.61815844 0.30051834 0.43684835
0.49315844 0.36843614 0.93684835
0.49315844 0.43635395 0.85351502
0.61815844 0.36843614 0.02018169
0.61815844 0.43635395 0.77018169
0.49563331 0.64167410 0.93684961
0.49518931 0.16289254 0.85399759
0.62051556 0.64167673 0.02105185
0.62022366 0.16285828 0.76947340
0.49322239 0.23233157 0.93605037
0.99323894 0.57215956 0.85438499
0.61820099 0.23234316 0.02101352
0.61875727 0.57192782 0.76995541
0.49315844 0.50427175 0.93684835
0.49315844 0.30051834 0.85351502
0.61815844 0.50427175 0.02018169
0.61815844 0.30051834 0.77018169
0.74315844 0.36843614 0.27018169
0.74315844 0.43635395 0.18684835
0.86815844 0.36843614 0.35351502
0.86815844 0.43635395 0.10351502
0.74568142 0.64087566 0.26820683
0.74497819 0.16279652 0.18736532
0.87049120 0.64143771 0.35328251
0.86998319 0.16279205 0.10282579
0.74324886 0.23232628 0.26922996
0.74374004 0.57181329 0.18658012
0.86826061 0.23240317 0.35415809
0.86829564 0.57204432 0.10192953
0.74315844 0.50427175 0.27018169
0.74315844 0.30051834 0.18684835
0.86815844 0.50427175 0.35351502
0.86815844 0.30051834 0.10351502
0.74315844 0.36843614 0.60351502
0.74315844 0.43635395 0.52018169
0.86815844 0.36843614 0.68684835
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8.93706996 19.62468453 13.04135145
14.71151833 19.64006564 13.62391738
8.91546929 19.64098970 2.07660909
10.84878719 19.63315823 2.68270829
12.81707374 19.62839387 7.54054131
5.51563134 21.33442448 9.21372087
12.79038156 19.63770766 13.01106792
10.86434478 19.62895042 13.62350756
12.77033354 19.63761229 2.06522266
8.76733184 23.02331154 11.04196938
7.58326025 23.64954302 10.73813352
8.09750316 23.81256626 13.16356113
8.10748525 22.45913598 13.14717054
6.95080513 23.09854233 12.86141968
9.37212511 22.62492658 8.65718931
9.33933772 22.42352970 7.07214414
9.90228725 24.33708827 7.05740630
8.73338190 24.49955839 8.01483889
8.68699514 24.27845986 6.43386718
4.01541887 22.43603898 12.02210281
3.07565697 24.66684923 12.64244867
4.56932118 24.82357855 11.78240871
5.81091042 22.89043304 6.90244333
4.44620292 21.99461169 7.14582534
3.91192544 24.22907662 6.82947005
4.90426367 24.64643418 8.21463309
3.53643494 23.73623633 8.45634628
3.86079504 20.51496038 9.27961643
10.86118875 19.58232114 8.13821553
7.93763963 23.00257109 11.20899454
7.75978050 23.09686415 12.68102855
8.97821224 22.85166940 7.79179656
9.07562408 24.05999374 7.29665793
3.49851567 23.07143622 11.30837362
3.55244078 24.51175852 11.69860107
5.04901013 22.72487190 7.57773012
4.31072797 23.90205710 7.79238701
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 131215
maximum and minimum number of plane-waves per node : 131215 131215
maximum number of plane-waves: 131215
maximum index in each direction:
IXMAX= 25 IYMAX= 46 IZMAX= 26
IXMIN= -25 IYMIN= -46 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 192 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 893566. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28715. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 93 NGZ = 53
(NGX =160 NGY =280 NGZ =160)
gives a total of 251379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 1552 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------