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 2023.11.27 00:02:53
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = acetylene away from Si surface
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
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 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 = 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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: acetylene away from Si surface
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 0.062 0.000 0.278- 8 2.37 9 2.37 57 2.37 200 2.37
2 0.188 0.000 0.722- 7 2.37 10 2.37 58 2.37 71 2.37
3 0.062 0.000 0.439- 6 2.37 11 2.37 59 2.37 198 2.37
4 0.188 0.000 0.561- 5 2.37 12 2.37 60 2.37 69 2.37
5 0.062 0.000 0.601- 4 2.37 13 2.37 61 2.37 196 2.37
6 0.188 0.000 0.399- 3 2.37 14 2.37 62 2.37 67 2.37
7 0.062 0.000 0.762- 2 2.37 15 2.37 63 2.37 194 2.37
8 0.188 0.000 0.238- 1 2.37 16 2.37 64 2.37 65 2.37
9 0.062 0.125 0.318- 14 2.37 206 2.37 17 2.37 1 2.37
10 0.188 0.125 0.682- 13 2.37 77 2.37 18 2.37 2 2.37
11 0.062 0.125 0.480- 12 2.37 204 2.37 19 2.37 3 2.37
12 0.188 0.125 0.520- 11 2.37 75 2.37 20 2.37 4 2.37
13 0.062 0.125 0.641- 10 2.37 202 2.37 21 2.37 5 2.37
14 0.188 0.125 0.359- 9 2.37 73 2.37 22 2.37 6 2.37
15 0.062 0.125 0.803- 7 2.37 23 2.37
16 0.188 0.125 0.197- 273 1.43 257 1.43 8 2.37 24 2.37
17 0.062 0.250 0.278- 9 2.37 24 2.37 25 2.37 216 2.37
18 0.188 0.250 0.722- 10 2.37 23 2.37 26 2.37 87 2.37
19 0.062 0.250 0.439- 11 2.37 22 2.37 27 2.37 214 2.37
20 0.188 0.250 0.561- 12 2.37 21 2.37 28 2.37 85 2.37
21 0.062 0.250 0.601- 13 2.37 20 2.37 29 2.37 212 2.37
22 0.188 0.250 0.399- 14 2.37 19 2.37 30 2.37 83 2.37
23 0.062 0.250 0.762- 15 2.37 18 2.37 31 2.37 210 2.37
24 0.188 0.250 0.238- 16 2.37 17 2.37 32 2.37 81 2.37
25 0.062 0.375 0.318- 30 2.37 222 2.37 33 2.37 17 2.37
26 0.188 0.375 0.682- 29 2.37 93 2.37 34 2.37 18 2.37
27 0.062 0.375 0.480- 28 2.37 220 2.37 35 2.37 19 2.37
28 0.188 0.375 0.520- 27 2.37 91 2.37 36 2.37 20 2.37
29 0.062 0.375 0.641- 26 2.37 218 2.37 37 2.37 21 2.37
30 0.188 0.375 0.359- 25 2.37 89 2.37 38 2.37 22 2.37
31 0.062 0.375 0.803- 23 2.37 39 2.37
32 0.188 0.375 0.197- 274 1.43 258 1.43 24 2.37 40 2.37
33 0.062 0.500 0.278- 25 2.37 40 2.37 41 2.37 232 2.37
34 0.188 0.500 0.722- 26 2.37 39 2.37 42 2.37 103 2.37
35 0.062 0.500 0.439- 27 2.37 38 2.37 43 2.37 230 2.37
36 0.188 0.500 0.561- 28 2.37 37 2.37 44 2.37 101 2.37
37 0.062 0.500 0.601- 29 2.37 36 2.37 45 2.37 228 2.37
38 0.188 0.500 0.399- 30 2.37 35 2.37 46 2.37 99 2.37
39 0.062 0.500 0.762- 31 2.37 34 2.37 47 2.37 226 2.37
40 0.188 0.500 0.238- 32 2.37 33 2.37 48 2.37 97 2.37
41 0.062 0.625 0.318- 46 2.37 238 2.37 49 2.37 33 2.37
42 0.188 0.625 0.682- 45 2.37 109 2.37 50 2.37 34 2.37
43 0.062 0.625 0.480- 44 2.37 236 2.37 51 2.37 35 2.37
44 0.188 0.625 0.520- 43 2.37 107 2.37 52 2.37 36 2.37
45 0.062 0.625 0.641- 42 2.37 234 2.37 53 2.37 37 2.37
46 0.188 0.625 0.359- 41 2.37 105 2.37 54 2.37 38 2.37
47 0.062 0.625 0.803- 39 2.37 55 2.37
48 0.188 0.625 0.197- 275 1.43 259 1.43 40 2.37 56 2.37
49 0.062 0.750 0.278- 41 2.37 56 2.37 57 2.37 248 2.37
50 0.188 0.750 0.722- 42 2.37 55 2.37 58 2.37 119 2.37
51 0.062 0.750 0.439- 43 2.37 54 2.37 59 2.37 246 2.37
52 0.188 0.750 0.561- 44 2.37 53 2.37 60 2.37 117 2.37
53 0.062 0.750 0.601- 45 2.37 52 2.37 61 2.37 244 2.37
54 0.188 0.750 0.399- 46 2.37 51 2.37 62 2.37 115 2.37
55 0.062 0.750 0.762- 47 2.37 50 2.37 63 2.37 242 2.37
56 0.188 0.750 0.238- 48 2.37 49 2.37 64 2.37 113 2.37
57 0.062 0.875 0.318- 62 2.37 254 2.37 1 2.37 49 2.37
58 0.188 0.875 0.682- 61 2.37 125 2.37 2 2.37 50 2.37
59 0.062 0.875 0.480- 60 2.37 252 2.37 3 2.37 51 2.37
60 0.188 0.875 0.520- 59 2.37 123 2.37 4 2.37 52 2.37
61 0.062 0.875 0.641- 58 2.37 250 2.37 5 2.37 53 2.37
62 0.188 0.875 0.359- 57 2.37 121 2.37 6 2.37 54 2.37
63 0.062 0.875 0.803- 7 2.37 55 2.37
64 0.188 0.875 0.197- 276 1.43 260 1.43 8 2.37 56 2.37
65 0.312 0.000 0.278- 8 2.37 72 2.37 73 2.37 121 2.37
66 0.438 0.000 0.722- 71 2.37 74 2.37 122 2.37 135 2.37
67 0.312 0.000 0.439- 6 2.37 70 2.37 75 2.37 123 2.37
68 0.438 0.000 0.561- 69 2.37 76 2.37 124 2.37 133 2.37
69 0.312 0.000 0.601- 4 2.37 68 2.37 77 2.37 125 2.37
70 0.438 0.000 0.399- 67 2.37 78 2.37 126 2.37 131 2.37
71 0.312 0.000 0.762- 2 2.37 66 2.37 79 2.37 127 2.37
72 0.438 0.000 0.238- 65 2.37 80 2.37 128 2.37 129 2.37
73 0.312 0.125 0.318- 14 2.37 78 2.37 65 2.37 81 2.37
74 0.438 0.125 0.682- 77 2.37 141 2.37 82 2.37 66 2.37
75 0.312 0.125 0.480- 12 2.37 76 2.37 67 2.37 83 2.37
76 0.438 0.125 0.520- 75 2.37 139 2.37 84 2.37 68 2.37
77 0.312 0.125 0.641- 10 2.37 74 2.37 69 2.37 85 2.37
78 0.438 0.125 0.359- 73 2.37 137 2.37 86 2.37 70 2.37
79 0.312 0.125 0.803- 71 2.37 87 2.37
80 0.438 0.125 0.197- 277 1.43 261 1.43 72 2.37 88 2.37
81 0.312 0.250 0.278- 24 2.37 73 2.37 88 2.37 89 2.37
82 0.438 0.250 0.722- 74 2.37 87 2.37 90 2.37 151 2.37
83 0.312 0.250 0.439- 22 2.37 75 2.37 86 2.37 91 2.37
84 0.438 0.250 0.561- 76 2.37 85 2.37 92 2.37 149 2.37
85 0.312 0.250 0.601- 20 2.37 77 2.37 84 2.37 93 2.37
86 0.438 0.250 0.399- 78 2.37 83 2.37 94 2.37 147 2.37
87 0.312 0.250 0.762- 18 2.37 79 2.37 82 2.37 95 2.37
88 0.438 0.250 0.238- 80 2.37 81 2.37 96 2.37 145 2.37
89 0.312 0.375 0.318- 30 2.37 94 2.37 81 2.37 97 2.37
90 0.438 0.375 0.682- 93 2.37 157 2.37 98 2.37 82 2.37
91 0.312 0.375 0.480- 28 2.37 92 2.37 83 2.37 99 2.37
92 0.438 0.375 0.520- 91 2.37 155 2.37 100 2.37 84 2.37
93 0.312 0.375 0.641- 26 2.37 90 2.37 85 2.37 101 2.37
94 0.438 0.375 0.359- 89 2.37 153 2.37 102 2.37 86 2.37
95 0.312 0.375 0.803- 87 2.37 103 2.37
96 0.438 0.375 0.197- 278 1.43 262 1.43 88 2.37 104 2.37
97 0.312 0.500 0.278- 40 2.37 89 2.37 104 2.37 105 2.37
98 0.438 0.500 0.722- 90 2.37 103 2.37 106 2.37 167 2.37
99 0.312 0.500 0.439- 38 2.37 91 2.37 102 2.37 107 2.37
100 0.438 0.500 0.561- 92 2.37 101 2.37 108 2.37 165 2.37
101 0.312 0.500 0.601- 36 2.37 93 2.37 100 2.37 109 2.37
102 0.438 0.500 0.399- 94 2.37 99 2.37 110 2.37 163 2.37
103 0.312 0.500 0.762- 34 2.37 95 2.37 98 2.37 111 2.37
104 0.438 0.500 0.238- 96 2.37 97 2.37 112 2.37 161 2.37
105 0.312 0.625 0.318- 46 2.37 110 2.37 97 2.37 113 2.37
106 0.438 0.625 0.682- 109 2.37 173 2.37 114 2.37 98 2.37
107 0.312 0.625 0.480- 44 2.37 108 2.37 99 2.37 115 2.37
108 0.438 0.625 0.520- 107 2.37 171 2.37 116 2.37 100 2.37
109 0.312 0.625 0.641- 42 2.37 106 2.37 101 2.37 117 2.37
110 0.438 0.625 0.359- 105 2.37 169 2.37 118 2.37 102 2.37
111 0.312 0.625 0.803- 103 2.37 119 2.37
112 0.438 0.625 0.197- 263 1.43 279 1.43 104 2.37 120 2.37
113 0.312 0.750 0.278- 56 2.37 105 2.37 120 2.37 121 2.37
114 0.438 0.750 0.722- 106 2.37 119 2.37 122 2.37 183 2.37
115 0.312 0.750 0.439- 54 2.37 107 2.37 118 2.37 123 2.37
116 0.438 0.750 0.561- 108 2.37 117 2.37 124 2.37 181 2.37
117 0.312 0.750 0.601- 52 2.37 109 2.37 116 2.37 125 2.37
118 0.438 0.750 0.399- 110 2.37 115 2.37 126 2.37 179 2.37
119 0.312 0.750 0.762- 50 2.37 111 2.37 114 2.37 127 2.37
120 0.438 0.750 0.238- 112 2.37 113 2.37 128 2.37 177 2.37
121 0.312 0.875 0.318- 62 2.37 126 2.37 113 2.37 65 2.37
122 0.438 0.875 0.682- 125 2.37 189 2.37 66 2.37 114 2.37
123 0.312 0.875 0.480- 60 2.37 124 2.37 115 2.37 67 2.37
124 0.438 0.875 0.520- 123 2.37 187 2.37 68 2.37 116 2.37
125 0.312 0.875 0.641- 58 2.37 122 2.37 117 2.37 69 2.37
126 0.438 0.875 0.359- 121 2.37 185 2.37 70 2.37 118 2.37
127 0.312 0.875 0.803- 71 2.37 119 2.37
128 0.438 0.875 0.197- 280 1.43 264 1.43 72 2.37 120 2.37
129 0.562 0.000 0.278- 72 2.37 136 2.37 137 2.37 185 2.37
130 0.688 0.000 0.722- 135 2.37 138 2.37 186 2.37 199 2.37
131 0.562 0.000 0.439- 70 2.37 134 2.37 139 2.37 187 2.37
132 0.688 0.000 0.561- 133 2.37 140 2.37 188 2.37 197 2.37
133 0.562 0.000 0.601- 68 2.37 132 2.37 141 2.37 189 2.37
134 0.688 0.000 0.399- 131 2.37 142 2.37 190 2.37 195 2.37
135 0.562 0.000 0.762- 66 2.37 130 2.37 143 2.37 191 2.37
136 0.688 0.000 0.238- 129 2.37 144 2.37 192 2.37 193 2.37
137 0.562 0.125 0.318- 78 2.37 142 2.37 129 2.37 145 2.37
138 0.688 0.125 0.682- 141 2.37 205 2.37 146 2.37 130 2.37
139 0.562 0.125 0.480- 76 2.37 140 2.37 131 2.37 147 2.37
140 0.688 0.125 0.520- 139 2.37 203 2.37 148 2.37 132 2.37
141 0.562 0.125 0.641- 74 2.37 138 2.37 133 2.37 149 2.37
142 0.688 0.125 0.359- 137 2.37 201 2.37 150 2.37 134 2.37
143 0.562 0.125 0.803- 135 2.37 151 2.37
144 0.688 0.125 0.197- 281 1.43 265 1.43 136 2.37 152 2.37
145 0.562 0.250 0.278- 88 2.37 137 2.37 152 2.37 153 2.37
146 0.688 0.250 0.722- 138 2.37 151 2.37 154 2.37 215 2.37
147 0.562 0.250 0.439- 86 2.37 139 2.37 150 2.37 155 2.37
148 0.688 0.250 0.561- 140 2.37 149 2.37 156 2.37 213 2.37
149 0.562 0.250 0.601- 84 2.37 141 2.37 148 2.37 157 2.37
150 0.688 0.250 0.399- 142 2.37 147 2.37 158 2.37 211 2.37
151 0.562 0.250 0.762- 82 2.37 143 2.37 146 2.37 159 2.37
152 0.688 0.250 0.238- 144 2.37 145 2.37 160 2.37 209 2.37
153 0.562 0.375 0.318- 94 2.37 158 2.37 145 2.37 161 2.37
154 0.688 0.375 0.682- 157 2.37 221 2.37 162 2.37 146 2.37
155 0.562 0.375 0.480- 92 2.37 156 2.37 147 2.37 163 2.37
156 0.688 0.375 0.520- 155 2.37 219 2.37 164 2.37 148 2.37
157 0.562 0.375 0.641- 90 2.37 154 2.37 149 2.37 165 2.37
158 0.688 0.375 0.359- 153 2.37 217 2.37 166 2.37 150 2.37
159 0.562 0.375 0.803- 151 2.37 167 2.37
160 0.688 0.375 0.197- 282 1.43 266 1.43 152 2.37 168 2.37
161 0.562 0.500 0.278- 104 2.37 153 2.37 168 2.37 169 2.37
162 0.688 0.500 0.722- 154 2.37 167 2.37 170 2.37 231 2.37
163 0.562 0.500 0.439- 102 2.37 155 2.37 166 2.37 171 2.37
164 0.688 0.500 0.561- 156 2.37 165 2.37 172 2.37 229 2.37
165 0.562 0.500 0.601- 100 2.37 157 2.37 164 2.37 173 2.37
166 0.688 0.500 0.399- 158 2.37 163 2.37 174 2.37 227 2.37
167 0.562 0.500 0.762- 98 2.37 159 2.37 162 2.37 175 2.37
168 0.688 0.500 0.238- 160 2.37 161 2.37 176 2.37 225 2.37
169 0.562 0.625 0.318- 110 2.37 174 2.37 161 2.37 177 2.37
170 0.688 0.625 0.682- 173 2.37 237 2.37 178 2.37 162 2.37
171 0.562 0.625 0.480- 108 2.37 172 2.37 163 2.37 179 2.37
172 0.688 0.625 0.520- 171 2.37 235 2.37 180 2.37 164 2.37
173 0.562 0.625 0.641- 106 2.37 170 2.37 165 2.37 181 2.37
174 0.688 0.625 0.359- 169 2.37 233 2.37 182 2.37 166 2.37
175 0.562 0.625 0.803- 167 2.37 183 2.37
176 0.688 0.625 0.197- 267 1.43 283 1.43 168 2.37 184 2.37
177 0.562 0.750 0.278- 120 2.37 169 2.37 184 2.37 185 2.37
178 0.688 0.750 0.722- 170 2.37 183 2.37 186 2.37 247 2.37
179 0.562 0.750 0.439- 118 2.37 171 2.37 182 2.37 187 2.37
180 0.688 0.750 0.561- 172 2.37 181 2.37 188 2.37 245 2.37
181 0.562 0.750 0.601- 116 2.37 173 2.37 180 2.37 189 2.37
182 0.688 0.750 0.399- 174 2.37 179 2.37 190 2.37 243 2.37
183 0.562 0.750 0.762- 114 2.37 175 2.37 178 2.37 191 2.37
184 0.688 0.750 0.238- 176 2.37 177 2.37 192 2.37 241 2.37
185 0.562 0.875 0.318- 126 2.37 190 2.37 177 2.37 129 2.37
186 0.688 0.875 0.682- 189 2.37 253 2.37 130 2.37 178 2.37
187 0.562 0.875 0.480- 124 2.37 188 2.37 179 2.37 131 2.37
188 0.688 0.875 0.520- 187 2.37 251 2.37 132 2.37 180 2.37
189 0.562 0.875 0.641- 122 2.37 186 2.37 181 2.37 133 2.37
190 0.688 0.875 0.359- 185 2.37 249 2.37 134 2.37 182 2.37
191 0.562 0.875 0.803- 135 2.37 183 2.37
192 0.688 0.875 0.197- 284 1.43 268 1.43 136 2.37 184 2.37
193 0.812 0.000 0.278- 136 2.37 200 2.37 201 2.37 249 2.37
194 0.938 0.000 0.722- 7 2.37 199 2.37 202 2.37 250 2.37
195 0.812 0.000 0.439- 134 2.37 198 2.37 203 2.37 251 2.37
196 0.938 0.000 0.561- 5 2.37 197 2.37 204 2.37 252 2.37
197 0.812 0.000 0.601- 132 2.37 196 2.37 205 2.37 253 2.37
198 0.938 0.000 0.399- 3 2.37 195 2.37 206 2.37 254 2.37
199 0.812 0.000 0.762- 130 2.37 194 2.37 207 2.37 255 2.37
200 0.938 0.000 0.238- 1 2.37 193 2.37 208 2.37 256 2.37
201 0.812 0.125 0.318- 142 2.37 206 2.37 193 2.37 209 2.37
202 0.938 0.125 0.682- 13 2.37 205 2.37 194 2.37 210 2.37
203 0.812 0.125 0.480- 140 2.37 204 2.37 195 2.37 211 2.37
204 0.938 0.125 0.520- 11 2.37 203 2.37 196 2.37 212 2.37
205 0.812 0.125 0.641- 138 2.37 202 2.37 197 2.37 213 2.37
206 0.938 0.125 0.359- 9 2.37 201 2.37 198 2.37 214 2.37
207 0.812 0.125 0.803- 199 2.37 215 2.37
208 0.938 0.125 0.197- 285 1.43 269 1.43 200 2.37 216 2.37
209 0.812 0.250 0.278- 152 2.37 201 2.37 216 2.37 217 2.37
210 0.938 0.250 0.722- 23 2.37 202 2.37 215 2.37 218 2.37
211 0.812 0.250 0.439- 150 2.37 203 2.37 214 2.37 219 2.37
212 0.938 0.250 0.561- 21 2.37 204 2.37 213 2.37 220 2.37
213 0.812 0.250 0.601- 148 2.37 205 2.37 212 2.37 221 2.37
214 0.938 0.250 0.399- 19 2.37 206 2.37 211 2.37 222 2.37
215 0.812 0.250 0.762- 146 2.37 207 2.37 210 2.37 223 2.37
216 0.938 0.250 0.238- 17 2.37 208 2.37 209 2.37 224 2.37
217 0.812 0.375 0.318- 158 2.37 222 2.37 209 2.37 225 2.37
218 0.938 0.375 0.682- 29 2.37 221 2.37 210 2.37 226 2.37
219 0.812 0.375 0.480- 156 2.37 220 2.37 211 2.37 227 2.37
220 0.938 0.375 0.520- 27 2.37 219 2.37 212 2.37 228 2.37
221 0.812 0.375 0.641- 154 2.37 218 2.37 213 2.37 229 2.37
222 0.938 0.375 0.359- 25 2.37 217 2.37 214 2.37 230 2.37
223 0.812 0.375 0.803- 215 2.37 231 2.37
224 0.938 0.375 0.197- 286 1.43 270 1.43 216 2.37 232 2.37
225 0.812 0.500 0.278- 168 2.37 217 2.37 232 2.37 233 2.37
226 0.938 0.500 0.722- 39 2.37 218 2.37 231 2.37 234 2.37
227 0.812 0.500 0.439- 166 2.37 219 2.37 230 2.37 235 2.37
228 0.938 0.500 0.561- 37 2.37 220 2.37 229 2.37 236 2.37
229 0.812 0.500 0.601- 164 2.37 221 2.37 228 2.37 237 2.37
230 0.938 0.500 0.399- 35 2.37 222 2.37 227 2.37 238 2.37
231 0.812 0.500 0.762- 162 2.37 223 2.37 226 2.37 239 2.37
232 0.938 0.500 0.238- 33 2.37 224 2.37 225 2.37 240 2.37
233 0.812 0.625 0.318- 174 2.37 238 2.37 225 2.37 241 2.37
234 0.938 0.625 0.682- 45 2.37 237 2.37 226 2.37 242 2.37
235 0.812 0.625 0.480- 172 2.37 236 2.37 227 2.37 243 2.37
236 0.938 0.625 0.520- 43 2.37 235 2.37 228 2.37 244 2.37
237 0.812 0.625 0.641- 170 2.37 234 2.37 229 2.37 245 2.37
238 0.938 0.625 0.359- 41 2.37 233 2.37 230 2.37 246 2.37
239 0.812 0.625 0.803- 231 2.37 247 2.37
240 0.938 0.625 0.197- 287 1.43 271 1.43 232 2.37 248 2.37
241 0.812 0.750 0.278- 184 2.37 233 2.37 248 2.37 249 2.37
242 0.938 0.750 0.722- 55 2.37 234 2.37 247 2.37 250 2.37
243 0.812 0.750 0.439- 182 2.37 235 2.37 246 2.37 251 2.37
244 0.938 0.750 0.561- 53 2.37 236 2.37 245 2.37 252 2.37
245 0.812 0.750 0.601- 180 2.37 237 2.37 244 2.37 253 2.37
246 0.938 0.750 0.399- 51 2.37 238 2.37 243 2.37 254 2.37
247 0.812 0.750 0.762- 178 2.37 239 2.37 242 2.37 255 2.37
248 0.938 0.750 0.238- 49 2.37 240 2.37 241 2.37 256 2.37
249 0.812 0.875 0.318- 190 2.37 254 2.37 241 2.37 193 2.37
250 0.938 0.875 0.682- 61 2.37 253 2.37 242 2.37 194 2.37
251 0.812 0.875 0.480- 188 2.37 252 2.37 243 2.37 195 2.37
252 0.938 0.875 0.520- 59 2.37 251 2.37 244 2.37 196 2.37
253 0.812 0.875 0.641- 186 2.37 250 2.37 245 2.37 197 2.37
254 0.938 0.875 0.359- 57 2.37 249 2.37 246 2.37 198 2.37
255 0.812 0.875 0.803- 199 2.37 247 2.37
256 0.938 0.875 0.197- 288 1.43 272 1.43 200 2.37 248 2.37
257 0.112 0.125 0.173- 16 1.43
258 0.112 0.375 0.173- 32 1.43
259 0.112 0.625 0.173- 48 1.43
260 0.112 0.875 0.173- 64 1.43
261 0.362 0.125 0.173- 80 1.43
262 0.362 0.375 0.173- 96 1.43
263 0.362 0.625 0.173- 112 1.43
264 0.362 0.875 0.173- 128 1.43
265 0.612 0.125 0.173- 144 1.43
266 0.612 0.375 0.173- 160 1.43
267 0.763 0.625 0.173- 176 1.43
268 0.612 0.875 0.173- 192 1.43
269 0.862 0.125 0.173- 208 1.43
270 0.862 0.375 0.173- 224 1.43
271 0.013 0.625 0.173- 240 1.43
272 0.862 0.875 0.173- 256 1.43
273 0.263 0.125 0.173- 16 1.43
274 0.263 0.375 0.173- 32 1.43
275 0.263 0.625 0.173- 48 1.43
276 0.263 0.875 0.173- 64 1.43
277 0.513 0.125 0.173- 80 1.43
278 0.513 0.375 0.173- 96 1.43
279 0.513 0.625 0.173- 112 1.43
280 0.513 0.875 0.173- 128 1.43
281 0.763 0.125 0.173- 144 1.43
282 0.763 0.375 0.173- 160 1.43
283 0.612 0.625 0.173- 176 1.43
284 0.763 0.875 0.173- 192 1.43
285 0.013 0.125 0.173- 208 1.43
286 0.013 0.375 0.173- 224 1.43
287 0.862 0.625 0.173- 240 1.43
288 0.013 0.875 0.173- 256 1.43
289 0.409 0.493 0.955- 291 1.08
290 0.620 0.493 0.955- 292 1.08
291 0.479 0.493 0.955- 289 1.08 292 1.11
292 0.550 0.493 0.955- 290 1.08 291 1.11
LATTYP: Found a simple tetragonal cell.
ALAT = 15.4689200000
C/A-ratio = 2.1899628416
Lattice vectors:
A1 = ( 15.4689200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.4689200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 33.8763600000)
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 : 8106.1890
direct lattice vectors reciprocal lattice vectors
15.468920000 0.000000000 0.000000000 0.064645754 0.000000000 0.000000000
0.000000000 15.468920000 0.000000000 0.000000000 0.064645754 0.000000000
0.000000000 0.000000000 33.876360000 0.000000000 0.000000000 0.029519110
length of vectors
15.468920000 15.468920000 33.876360000 0.064645754 0.064645754 0.029519110
position of ions in fractional coordinates (direct lattice)
0.062500000 0.000000000 0.278016330
0.187500000 0.000000000 0.721983670
0.062500000 0.000000000 0.439459000
0.187500000 0.000000000 0.560541000
0.062500000 0.000000000 0.600901670
0.187500000 0.000000000 0.399098330
0.062500000 0.000000000 0.762344340
0.187500000 0.000000000 0.237655660
0.062500000 0.125000000 0.318377000
0.187500000 0.125000000 0.681623000
0.062500000 0.125000000 0.479819670
0.187500000 0.125000000 0.520180330
0.062500000 0.125000000 0.641262340
0.187500000 0.125000000 0.358737660
0.062500000 0.125000000 0.802705010
0.187500000 0.125000000 0.197294990
0.062500000 0.250000000 0.278016330
0.187500000 0.250000000 0.721983670
0.062500000 0.250000000 0.439459000
0.187500000 0.250000000 0.560541000
0.062500000 0.250000000 0.600901670
0.187500000 0.250000000 0.399098330
0.062500000 0.250000000 0.762344340
0.187500000 0.250000000 0.237655660
0.062500000 0.375000000 0.318377000
0.187500000 0.375000000 0.681623000
0.062500000 0.375000000 0.479819670
0.187500000 0.375000000 0.520180330
0.062500000 0.375000000 0.641262340
0.187500000 0.375000000 0.358737660
0.062500000 0.375000000 0.802705010
0.187500000 0.375000000 0.197294990
0.062500000 0.500000000 0.278016330
0.187500000 0.500000000 0.721983670
0.062500000 0.500000000 0.439459000
0.187500000 0.500000000 0.560541000
0.062500000 0.500000000 0.600901670
0.187500000 0.500000000 0.399098330
0.062500000 0.500000000 0.762344340
0.187500000 0.500000000 0.237655660
0.062500000 0.625000000 0.318377000
0.187500000 0.625000000 0.681623000
0.062500000 0.625000000 0.479819670
0.187500000 0.625000000 0.520180330
0.062500000 0.625000000 0.641262340
0.187500000 0.625000000 0.358737660
0.062500000 0.625000000 0.802705010
0.187500000 0.625000000 0.197294990
0.062500000 0.750000000 0.278016330
0.187500000 0.750000000 0.721983670
0.062500000 0.750000000 0.439459000
0.187500000 0.750000000 0.560541000
0.062500000 0.750000000 0.600901670
0.187500000 0.750000000 0.399098330
0.062500000 0.750000000 0.762344340
0.187500000 0.750000000 0.237655660
0.062500000 0.875000000 0.318377000
0.187500000 0.875000000 0.681623000
0.062500000 0.875000000 0.479819670
0.187500000 0.875000000 0.520180330
0.062500000 0.875000000 0.641262340
0.187500000 0.875000000 0.358737660
0.062500000 0.875000000 0.802705010
0.187500000 0.875000000 0.197294990
0.312500000 0.000000000 0.278016330
0.437500000 0.000000000 0.721983670
0.312500000 0.000000000 0.439459000
0.437500000 0.000000000 0.560541000
0.312500000 0.000000000 0.600901670
0.437500000 0.000000000 0.399098330
0.312500000 0.000000000 0.762344340
0.437500000 0.000000000 0.237655660
0.312500000 0.125000000 0.318377000
0.437500000 0.125000000 0.681623000
0.312500000 0.125000000 0.479819670
0.437500000 0.125000000 0.520180330
0.312500000 0.125000000 0.641262340
0.437500000 0.125000000 0.358737660
0.312500000 0.125000000 0.802705010
0.437500000 0.125000000 0.197294990
0.312500000 0.250000000 0.278016330
0.437500000 0.250000000 0.721983670
0.312500000 0.250000000 0.439459000
0.437500000 0.250000000 0.560541000
0.312500000 0.250000000 0.600901670
0.437500000 0.250000000 0.399098330
0.312500000 0.250000000 0.762344340
0.437500000 0.250000000 0.237655660
0.312500000 0.375000000 0.318377000
0.437500000 0.375000000 0.681623000
0.312500000 0.375000000 0.479819670
0.437500000 0.375000000 0.520180330
0.312500000 0.375000000 0.641262340
0.437500000 0.375000000 0.358737660
0.312500000 0.375000000 0.802705010
0.437500000 0.375000000 0.197294990
0.312500000 0.500000000 0.278016330
0.437500000 0.500000000 0.721983670
0.312500000 0.500000000 0.439459000
0.437500000 0.500000000 0.560541000
0.312500000 0.500000000 0.600901670
0.437500000 0.500000000 0.399098330
0.312500000 0.500000000 0.762344340
0.437500000 0.500000000 0.237655660
0.312500000 0.625000000 0.318377000
0.437500000 0.625000000 0.681623000
0.312500000 0.625000000 0.479819670
0.437500000 0.625000000 0.520180330
0.312500000 0.625000000 0.641262340
0.437500000 0.625000000 0.358737660
0.312500000 0.625000000 0.802705010
0.437500000 0.625000000 0.197294990
0.312500000 0.750000000 0.278016330
0.437500000 0.750000000 0.721983670
0.312500000 0.750000000 0.439459000
0.437500000 0.750000000 0.560541000
0.312500000 0.750000000 0.600901670
0.437500000 0.750000000 0.399098330
0.312500000 0.750000000 0.762344340
0.437500000 0.750000000 0.237655660
0.312500000 0.875000000 0.318377000
0.437500000 0.875000000 0.681623000
0.312500000 0.875000000 0.479819670
0.437500000 0.875000000 0.520180330
0.312500000 0.875000000 0.641262340
0.437500000 0.875000000 0.358737660
0.312500000 0.875000000 0.802705010
0.437500000 0.875000000 0.197294990
0.562500000 0.000000000 0.278016330
0.687500000 0.000000000 0.721983670
0.562500000 0.000000000 0.439459000
0.687500000 0.000000000 0.560541000
0.562500000 0.000000000 0.600901670
0.687500000 0.000000000 0.399098330
0.562500000 0.000000000 0.762344340
0.687500000 0.000000000 0.237655660
0.562500000 0.125000000 0.318377000
0.687500000 0.125000000 0.681623000
0.562500000 0.125000000 0.479819670
0.687500000 0.125000000 0.520180330
0.562500000 0.125000000 0.641262340
0.687500000 0.125000000 0.358737660
0.562500000 0.125000000 0.802705010
0.687500000 0.125000000 0.197294990
0.562500000 0.250000000 0.278016330
0.687500000 0.250000000 0.721983670
0.562500000 0.250000000 0.439459000
0.687500000 0.250000000 0.560541000
0.562500000 0.250000000 0.600901670
0.687500000 0.250000000 0.399098330
0.562500000 0.250000000 0.762344340
0.687500000 0.250000000 0.237655660
0.562500000 0.375000000 0.318377000
0.687500000 0.375000000 0.681623000
0.562500000 0.375000000 0.479819670
0.687500000 0.375000000 0.520180330
0.562500000 0.375000000 0.641262340
0.687500000 0.375000000 0.358737660
0.562500000 0.375000000 0.802705010
0.687500000 0.375000000 0.197294990
0.562500000 0.500000000 0.278016330
0.687500000 0.500000000 0.721983670
0.562500000 0.500000000 0.439459000
0.687500000 0.500000000 0.560541000
0.562500000 0.500000000 0.600901670
0.687500000 0.500000000 0.399098330
0.562500000 0.500000000 0.762344340
0.687500000 0.500000000 0.237655660
0.562500000 0.625000000 0.318377000
0.687500000 0.625000000 0.681623000
0.562500000 0.625000000 0.479819670
0.687500000 0.625000000 0.520180330
0.562500000 0.625000000 0.641262340
0.687500000 0.625000000 0.358737660
0.562500000 0.625000000 0.802705010
0.687500000 0.625000000 0.197294990
0.562500000 0.750000000 0.278016330
0.687500000 0.750000000 0.721983670
0.562500000 0.750000000 0.439459000
0.687500000 0.750000000 0.560541000
0.562500000 0.750000000 0.600901670
0.687500000 0.750000000 0.399098330
0.562500000 0.750000000 0.762344340
0.687500000 0.750000000 0.237655660
0.562500000 0.875000000 0.318377000
0.687500000 0.875000000 0.681623000
0.562500000 0.875000000 0.479819670
0.687500000 0.875000000 0.520180330
0.562500000 0.875000000 0.641262340
0.687500000 0.875000000 0.358737660
0.562500000 0.875000000 0.802705010
0.687500000 0.875000000 0.197294990
0.812500000 0.000000000 0.278016330
0.937500000 0.000000000 0.721983670
0.812500000 0.000000000 0.439459000
0.937500000 0.000000000 0.560541000
0.812500000 0.000000000 0.600901670
0.937500000 0.000000000 0.399098330
0.812500000 0.000000000 0.762344340
0.937500000 0.000000000 0.237655660
0.812500000 0.125000000 0.318377000
0.937500000 0.125000000 0.681623000
0.812500000 0.125000000 0.479819670
0.937500000 0.125000000 0.520180330
0.812500000 0.125000000 0.641262340
0.937500000 0.125000000 0.358737660
0.812500000 0.125000000 0.802705010
0.937500000 0.125000000 0.197294990
0.812500000 0.250000000 0.278016330
0.937500000 0.250000000 0.721983670
0.812500000 0.250000000 0.439459000
0.937500000 0.250000000 0.560541000
0.812500000 0.250000000 0.600901670
0.937500000 0.250000000 0.399098330
0.812500000 0.250000000 0.762344340
0.937500000 0.250000000 0.237655660
0.812500000 0.375000000 0.318377000
0.937500000 0.375000000 0.681623000
0.812500000 0.375000000 0.479819670
0.937500000 0.375000000 0.520180330
0.812500000 0.375000000 0.641262340
0.937500000 0.375000000 0.358737660
0.812500000 0.375000000 0.802705010
0.937500000 0.375000000 0.197294990
0.812500000 0.500000000 0.278016330
0.937500000 0.500000000 0.721983670
0.812500000 0.500000000 0.439459000
0.937500000 0.500000000 0.560541000
0.812500000 0.500000000 0.600901670
0.937500000 0.500000000 0.399098330
0.812500000 0.500000000 0.762344340
0.937500000 0.500000000 0.237655660
0.812500000 0.625000000 0.318377000
0.937500000 0.625000000 0.681623000
0.812500000 0.625000000 0.479819670
0.937500000 0.625000000 0.520180330
0.812500000 0.625000000 0.641262340
0.937500000 0.625000000 0.358737660
0.812500000 0.625000000 0.802705010
0.937500000 0.625000000 0.197294990
0.812500000 0.750000000 0.278016330
0.937500000 0.750000000 0.721983670
0.812500000 0.750000000 0.439459000
0.937500000 0.750000000 0.560541000
0.812500000 0.750000000 0.600901670
0.937500000 0.750000000 0.399098330
0.812500000 0.750000000 0.762344340
0.937500000 0.750000000 0.237655660
0.812500000 0.875000000 0.318377000
0.937500000 0.875000000 0.681623000
0.812500000 0.875000000 0.479819670
0.937500000 0.875000000 0.520180330
0.812500000 0.875000000 0.641262340
0.937500000 0.875000000 0.358737660
0.812500000 0.875000000 0.802705010
0.937500000 0.875000000 0.197294990
0.112316250 0.124987800 0.172861680
0.112316250 0.375012200 0.172861680
0.112325760 0.624988130 0.172851110
0.112312610 0.875013600 0.172864480
0.362310630 0.124986400 0.172865890
0.362310630 0.375013600 0.172865890
0.362258310 0.624975200 0.172902240
0.362312610 0.875013610 0.172864480
0.612316260 0.125012200 0.172861680
0.612316260 0.374987800 0.172861680
0.762741690 0.624975200 0.172902240
0.612312610 0.875013610 0.172864480
0.862310630 0.125013600 0.172865890
0.862310630 0.374986400 0.172865890
0.012674240 0.624988130 0.172851110
0.862312610 0.875013610 0.172864480
0.262914620 0.125018260 0.173016260
0.262914620 0.374981730 0.173016260
0.262915110 0.625018440 0.173020600
0.262909910 0.874981890 0.173012680
0.512908440 0.125015530 0.173012030
0.512908440 0.374984470 0.173012030
0.512835410 0.625005190 0.172938370
0.512909910 0.874981890 0.173012680
0.762914620 0.124981730 0.173016260
0.762914620 0.375018260 0.173016260
0.612164580 0.625005190 0.172938370
0.762909920 0.874981890 0.173012680
0.012908440 0.124984470 0.173012030
0.012908440 0.375015530 0.173012030
0.862084890 0.625018440 0.173020600
0.012909920 0.874981890 0.173012680
0.408569900 0.492777910 0.954709650
0.620226820 0.492777910 0.954709650
0.478615390 0.492777910 0.954709650
0.550181340 0.492777910 0.954709650
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
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240 240
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255 255
256 256
257 257
258 258
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260 260
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263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
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276 276
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----------------------------------------------------------------------------------------
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)
0.064645754 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.064645754 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.029519110 0.000000000 0.000000000 1.000000000
Length of vectors
0.064645754 0.064645754 0.029519110
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= 680
number of dos NEDOS = 301 number of ions NIONS = 292
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1274 max aug-charges IRDMAX= 4634
dimension x,y,z NGX = 80 NGY = 80 NGZ = 168
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 336
support grid NGXF= 160 NGYF= 160 NGZF= 336
ions per type = 256 34 2
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.60, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 17.20, 16.49 a.u.
SYSTEM = acetylene away from Si surface
POSCAR = acetylene away from Si surface
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. 25.23 25.23 55.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.547E-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 1.00 12.01
Ionic Valenz
ZVAL = 4.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1066.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.37E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.76 187.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.832508 1.573212 9.429780 0.693069
Thomas-Fermi vector in A = 1.945575
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 147
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 : 8106.19
direct lattice vectors reciprocal lattice vectors
15.468920000 0.000000000 0.000000000 0.064645754 0.000000000 0.000000000
0.000000000 15.468920000 0.000000000 0.000000000 0.064645754 0.000000000
0.000000000 0.000000000 33.876360000 0.000000000 0.000000000 0.029519110
length of vectors
15.468920000 15.468920000 33.876360000 0.064645754 0.064645754 0.029519110
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)
0.06250000 0.00000000 0.27801633
0.18750000 0.00000000 0.72198367
0.06250000 0.00000000 0.43945900
0.18750000 0.00000000 0.56054100
0.06250000 0.00000000 0.60090167
0.18750000 0.00000000 0.39909833
0.06250000 0.00000000 0.76234434
0.18750000 0.00000000 0.23765566
0.06250000 0.12500000 0.31837700
0.18750000 0.12500000 0.68162300
0.06250000 0.12500000 0.47981967
0.18750000 0.12500000 0.52018033
0.06250000 0.12500000 0.64126234
0.18750000 0.12500000 0.35873766
0.06250000 0.12500000 0.80270501
0.18750000 0.12500000 0.19729499
0.06250000 0.25000000 0.27801633
0.18750000 0.25000000 0.72198367
0.06250000 0.25000000 0.43945900
0.18750000 0.25000000 0.56054100
0.06250000 0.25000000 0.60090167
0.18750000 0.25000000 0.39909833
0.06250000 0.25000000 0.76234434
0.18750000 0.25000000 0.23765566
0.06250000 0.37500000 0.31837700
0.18750000 0.37500000 0.68162300
0.06250000 0.37500000 0.47981967
0.18750000 0.37500000 0.52018033
0.06250000 0.37500000 0.64126234
0.18750000 0.37500000 0.35873766
0.06250000 0.37500000 0.80270501
0.18750000 0.37500000 0.19729499
0.06250000 0.50000000 0.27801633
0.18750000 0.50000000 0.72198367
0.06250000 0.50000000 0.43945900
0.18750000 0.50000000 0.56054100
0.06250000 0.50000000 0.60090167
0.18750000 0.50000000 0.39909833
0.06250000 0.50000000 0.76234434
0.18750000 0.50000000 0.23765566
0.06250000 0.62500000 0.31837700
0.18750000 0.62500000 0.68162300
0.06250000 0.62500000 0.47981967
0.18750000 0.62500000 0.52018033
0.06250000 0.62500000 0.64126234
0.18750000 0.62500000 0.35873766
0.06250000 0.62500000 0.80270501
0.18750000 0.62500000 0.19729499
0.06250000 0.75000000 0.27801633
0.18750000 0.75000000 0.72198367
0.06250000 0.75000000 0.43945900
0.18750000 0.75000000 0.56054100
0.06250000 0.75000000 0.60090167
0.18750000 0.75000000 0.39909833
0.06250000 0.75000000 0.76234434
0.18750000 0.75000000 0.23765566
0.06250000 0.87500000 0.31837700
0.18750000 0.87500000 0.68162300
0.06250000 0.87500000 0.47981967
0.18750000 0.87500000 0.52018033
0.06250000 0.87500000 0.64126234
0.18750000 0.87500000 0.35873766
0.06250000 0.87500000 0.80270501
0.18750000 0.87500000 0.19729499
0.31250000 0.00000000 0.27801633
0.43750000 0.00000000 0.72198367
0.31250000 0.00000000 0.43945900
0.43750000 0.00000000 0.56054100
0.31250000 0.00000000 0.60090167
0.43750000 0.00000000 0.39909833
0.31250000 0.00000000 0.76234434
0.43750000 0.00000000 0.23765566
0.31250000 0.12500000 0.31837700
0.43750000 0.12500000 0.68162300
0.31250000 0.12500000 0.47981967
0.43750000 0.12500000 0.52018033
0.31250000 0.12500000 0.64126234
0.43750000 0.12500000 0.35873766
0.31250000 0.12500000 0.80270501
0.43750000 0.12500000 0.19729499
0.31250000 0.25000000 0.27801633
0.43750000 0.25000000 0.72198367
0.31250000 0.25000000 0.43945900
0.43750000 0.25000000 0.56054100
0.31250000 0.25000000 0.60090167
0.43750000 0.25000000 0.39909833
0.31250000 0.25000000 0.76234434
0.43750000 0.25000000 0.23765566
0.31250000 0.37500000 0.31837700
0.43750000 0.37500000 0.68162300
0.31250000 0.37500000 0.47981967
0.43750000 0.37500000 0.52018033
0.31250000 0.37500000 0.64126234
0.43750000 0.37500000 0.35873766
0.31250000 0.37500000 0.80270501
0.43750000 0.37500000 0.19729499
0.31250000 0.50000000 0.27801633
0.43750000 0.50000000 0.72198367
0.31250000 0.50000000 0.43945900
0.43750000 0.50000000 0.56054100
0.31250000 0.50000000 0.60090167
0.43750000 0.50000000 0.39909833
0.31250000 0.50000000 0.76234434
0.43750000 0.50000000 0.23765566
0.31250000 0.62500000 0.31837700
0.43750000 0.62500000 0.68162300
0.31250000 0.62500000 0.47981967
0.43750000 0.62500000 0.52018033
0.31250000 0.62500000 0.64126234
0.43750000 0.62500000 0.35873766
0.31250000 0.62500000 0.80270501
0.43750000 0.62500000 0.19729499
0.31250000 0.75000000 0.27801633
0.43750000 0.75000000 0.72198367
0.31250000 0.75000000 0.43945900
0.43750000 0.75000000 0.56054100
0.31250000 0.75000000 0.60090167
0.43750000 0.75000000 0.39909833
0.31250000 0.75000000 0.76234434
0.43750000 0.75000000 0.23765566
0.31250000 0.87500000 0.31837700
0.43750000 0.87500000 0.68162300
0.31250000 0.87500000 0.47981967
0.43750000 0.87500000 0.52018033
0.31250000 0.87500000 0.64126234
0.43750000 0.87500000 0.35873766
0.31250000 0.87500000 0.80270501
0.43750000 0.87500000 0.19729499
0.56250000 0.00000000 0.27801633
0.68750000 0.00000000 0.72198367
0.56250000 0.00000000 0.43945900
0.68750000 0.00000000 0.56054100
0.56250000 0.00000000 0.60090167
0.68750000 0.00000000 0.39909833
0.56250000 0.00000000 0.76234434
0.68750000 0.00000000 0.23765566
0.56250000 0.12500000 0.31837700
0.68750000 0.12500000 0.68162300
0.56250000 0.12500000 0.47981967
0.68750000 0.12500000 0.52018033
0.56250000 0.12500000 0.64126234
0.68750000 0.12500000 0.35873766
0.56250000 0.12500000 0.80270501
0.68750000 0.12500000 0.19729499
0.56250000 0.25000000 0.27801633
0.68750000 0.25000000 0.72198367
0.56250000 0.25000000 0.43945900
0.68750000 0.25000000 0.56054100
0.56250000 0.25000000 0.60090167
0.68750000 0.25000000 0.39909833
0.56250000 0.25000000 0.76234434
0.68750000 0.25000000 0.23765566
0.56250000 0.37500000 0.31837700
0.68750000 0.37500000 0.68162300
0.56250000 0.37500000 0.47981967
0.68750000 0.37500000 0.52018033
0.56250000 0.37500000 0.64126234
0.68750000 0.37500000 0.35873766
0.56250000 0.37500000 0.80270501
0.68750000 0.37500000 0.19729499
0.56250000 0.50000000 0.27801633
0.68750000 0.50000000 0.72198367
0.56250000 0.50000000 0.43945900
0.68750000 0.50000000 0.56054100
0.56250000 0.50000000 0.60090167
0.68750000 0.50000000 0.39909833
0.56250000 0.50000000 0.76234434
0.68750000 0.50000000 0.23765566
0.56250000 0.62500000 0.31837700
0.68750000 0.62500000 0.68162300
0.56250000 0.62500000 0.47981967
0.68750000 0.62500000 0.52018033
0.56250000 0.62500000 0.64126234
0.68750000 0.62500000 0.35873766
0.56250000 0.62500000 0.80270501
0.68750000 0.62500000 0.19729499
0.56250000 0.75000000 0.27801633
0.68750000 0.75000000 0.72198367
0.56250000 0.75000000 0.43945900
0.68750000 0.75000000 0.56054100
0.56250000 0.75000000 0.60090167
0.68750000 0.75000000 0.39909833
0.56250000 0.75000000 0.76234434
0.68750000 0.75000000 0.23765566
0.56250000 0.87500000 0.31837700
0.68750000 0.87500000 0.68162300
0.56250000 0.87500000 0.47981967
0.68750000 0.87500000 0.52018033
0.56250000 0.87500000 0.64126234
0.68750000 0.87500000 0.35873766
0.56250000 0.87500000 0.80270501
0.68750000 0.87500000 0.19729499
0.81250000 0.00000000 0.27801633
0.93750000 0.00000000 0.72198367
0.81250000 0.00000000 0.43945900
0.93750000 0.00000000 0.56054100
0.81250000 0.00000000 0.60090167
0.93750000 0.00000000 0.39909833
0.81250000 0.00000000 0.76234434
0.93750000 0.00000000 0.23765566
0.81250000 0.12500000 0.31837700
0.93750000 0.12500000 0.68162300
0.81250000 0.12500000 0.47981967
0.93750000 0.12500000 0.52018033
0.81250000 0.12500000 0.64126234
0.93750000 0.12500000 0.35873766
0.81250000 0.12500000 0.80270501
0.93750000 0.12500000 0.19729499
0.81250000 0.25000000 0.27801633
0.93750000 0.25000000 0.72198367
0.81250000 0.25000000 0.43945900
0.93750000 0.25000000 0.56054100
0.81250000 0.25000000 0.60090167
0.93750000 0.25000000 0.39909833
0.81250000 0.25000000 0.76234434
0.93750000 0.25000000 0.23765566
0.81250000 0.37500000 0.31837700
0.93750000 0.37500000 0.68162300
0.81250000 0.37500000 0.47981967
0.93750000 0.37500000 0.52018033
0.81250000 0.37500000 0.64126234
0.93750000 0.37500000 0.35873766
0.81250000 0.37500000 0.80270501
0.93750000 0.37500000 0.19729499
0.81250000 0.50000000 0.27801633
0.93750000 0.50000000 0.72198367
0.81250000 0.50000000 0.43945900
0.93750000 0.50000000 0.56054100
0.81250000 0.50000000 0.60090167
0.93750000 0.50000000 0.39909833
0.81250000 0.50000000 0.76234434
0.93750000 0.50000000 0.23765566
0.81250000 0.62500000 0.31837700
0.93750000 0.62500000 0.68162300
0.81250000 0.62500000 0.47981967
0.93750000 0.62500000 0.52018033
0.81250000 0.62500000 0.64126234
0.93750000 0.62500000 0.35873766
0.81250000 0.62500000 0.80270501
0.93750000 0.62500000 0.19729499
0.81250000 0.75000000 0.27801633
0.93750000 0.75000000 0.72198367
0.81250000 0.75000000 0.43945900
0.93750000 0.75000000 0.56054100
0.81250000 0.75000000 0.60090167
0.93750000 0.75000000 0.39909833
0.81250000 0.75000000 0.76234434
0.93750000 0.75000000 0.23765566
0.81250000 0.87500000 0.31837700
0.93750000 0.87500000 0.68162300
0.81250000 0.87500000 0.47981967
0.93750000 0.87500000 0.52018033
0.81250000 0.87500000 0.64126234
0.93750000 0.87500000 0.35873766
0.81250000 0.87500000 0.80270501
0.93750000 0.87500000 0.19729499
0.11231625 0.12498780 0.17286168
0.11231625 0.37501220 0.17286168
0.11232576 0.62498813 0.17285111
0.11231261 0.87501360 0.17286448
0.36231063 0.12498640 0.17286589
0.36231063 0.37501360 0.17286589
0.36225831 0.62497520 0.17290224
0.36231261 0.87501361 0.17286448
0.61231626 0.12501220 0.17286168
0.61231626 0.37498780 0.17286168
0.76274169 0.62497520 0.17290224
0.61231261 0.87501361 0.17286448
0.86231063 0.12501360 0.17286589
0.86231063 0.37498640 0.17286589
0.01267424 0.62498813 0.17285111
0.86231261 0.87501361 0.17286448
0.26291462 0.12501826 0.17301626
0.26291462 0.37498173 0.17301626
0.26291511 0.62501844 0.17302060
0.26290991 0.87498189 0.17301268
0.51290844 0.12501553 0.17301203
0.51290844 0.37498447 0.17301203
0.51283541 0.62500519 0.17293837
0.51290991 0.87498189 0.17301268
0.76291462 0.12498173 0.17301626
0.76291462 0.37501826 0.17301626
0.61216458 0.62500519 0.17293837
0.76290992 0.87498189 0.17301268
0.01290844 0.12498447 0.17301203
0.01290844 0.37501553 0.17301203
0.86208489 0.62501844 0.17302060
0.01290992 0.87498189 0.17301268
0.40856990 0.49277791 0.95470965
0.62022682 0.49277791 0.95470965
0.47861539 0.49277791 0.95470965
0.55018134 0.49277791 0.95470965
position of ions in cartesian coordinates (Angst):
0.96680750 0.00000000 9.41818128
2.90042250 0.00000000 24.45817872
0.96680750 0.00000000 14.88727129
2.90042250 0.00000000 18.98908871
0.96680750 0.00000000 20.35636130
2.90042250 0.00000000 13.51999870
0.96680750 0.00000000 25.82545131
2.90042250 0.00000000 8.05090869
0.96680750 1.93361500 10.78545387
2.90042250 1.93361500 23.09090613
0.96680750 1.93361500 16.25454388
2.90042250 1.93361500 17.62181612
0.96680750 1.93361500 21.72363388
2.90042250 1.93361500 12.15272612
0.96680750 1.93361500 27.19272389
2.90042250 1.93361500 6.68363611
0.96680750 3.86723000 9.41818128
2.90042250 3.86723000 24.45817872
0.96680750 3.86723000 14.88727129
2.90042250 3.86723000 18.98908871
0.96680750 3.86723000 20.35636130
2.90042250 3.86723000 13.51999870
0.96680750 3.86723000 25.82545131
2.90042250 3.86723000 8.05090869
0.96680750 5.80084500 10.78545387
2.90042250 5.80084500 23.09090613
0.96680750 5.80084500 16.25454388
2.90042250 5.80084500 17.62181612
0.96680750 5.80084500 21.72363388
2.90042250 5.80084500 12.15272612
0.96680750 5.80084500 27.19272389
2.90042250 5.80084500 6.68363611
0.96680750 7.73446000 9.41818128
2.90042250 7.73446000 24.45817872
0.96680750 7.73446000 14.88727129
2.90042250 7.73446000 18.98908871
0.96680750 7.73446000 20.35636130
2.90042250 7.73446000 13.51999870
0.96680750 7.73446000 25.82545131
2.90042250 7.73446000 8.05090869
0.96680750 9.66807500 10.78545387
2.90042250 9.66807500 23.09090613
0.96680750 9.66807500 16.25454388
2.90042250 9.66807500 17.62181612
0.96680750 9.66807500 21.72363388
2.90042250 9.66807500 12.15272612
0.96680750 9.66807500 27.19272389
2.90042250 9.66807500 6.68363611
0.96680750 11.60169000 9.41818128
2.90042250 11.60169000 24.45817872
0.96680750 11.60169000 14.88727129
2.90042250 11.60169000 18.98908871
0.96680750 11.60169000 20.35636130
2.90042250 11.60169000 13.51999870
0.96680750 11.60169000 25.82545131
2.90042250 11.60169000 8.05090869
0.96680750 13.53530500 10.78545387
2.90042250 13.53530500 23.09090613
0.96680750 13.53530500 16.25454388
2.90042250 13.53530500 17.62181612
0.96680750 13.53530500 21.72363388
2.90042250 13.53530500 12.15272612
0.96680750 13.53530500 27.19272389
2.90042250 13.53530500 6.68363611
4.83403750 0.00000000 9.41818128
6.76765250 0.00000000 24.45817872
4.83403750 0.00000000 14.88727129
6.76765250 0.00000000 18.98908871
4.83403750 0.00000000 20.35636130
6.76765250 0.00000000 13.51999870
4.83403750 0.00000000 25.82545131
6.76765250 0.00000000 8.05090869
4.83403750 1.93361500 10.78545387
6.76765250 1.93361500 23.09090613
4.83403750 1.93361500 16.25454388
6.76765250 1.93361500 17.62181612
4.83403750 1.93361500 21.72363388
6.76765250 1.93361500 12.15272612
4.83403750 1.93361500 27.19272389
6.76765250 1.93361500 6.68363611
4.83403750 3.86723000 9.41818128
6.76765250 3.86723000 24.45817872
4.83403750 3.86723000 14.88727129
6.76765250 3.86723000 18.98908871
4.83403750 3.86723000 20.35636130
6.76765250 3.86723000 13.51999870
4.83403750 3.86723000 25.82545131
6.76765250 3.86723000 8.05090869
4.83403750 5.80084500 10.78545387
6.76765250 5.80084500 23.09090613
4.83403750 5.80084500 16.25454388
6.76765250 5.80084500 17.62181612
4.83403750 5.80084500 21.72363388
6.76765250 5.80084500 12.15272612
4.83403750 5.80084500 27.19272389
6.76765250 5.80084500 6.68363611
4.83403750 7.73446000 9.41818128
6.76765250 7.73446000 24.45817872
4.83403750 7.73446000 14.88727129
6.76765250 7.73446000 18.98908871
4.83403750 7.73446000 20.35636130
6.76765250 7.73446000 13.51999870
4.83403750 7.73446000 25.82545131
6.76765250 7.73446000 8.05090869
4.83403750 9.66807500 10.78545387
6.76765250 9.66807500 23.09090613
4.83403750 9.66807500 16.25454388
6.76765250 9.66807500 17.62181612
4.83403750 9.66807500 21.72363388
6.76765250 9.66807500 12.15272612
4.83403750 9.66807500 27.19272389
6.76765250 9.66807500 6.68363611
4.83403750 11.60169000 9.41818128
6.76765250 11.60169000 24.45817872
4.83403750 11.60169000 14.88727129
6.76765250 11.60169000 18.98908871
4.83403750 11.60169000 20.35636130
6.76765250 11.60169000 13.51999870
4.83403750 11.60169000 25.82545131
6.76765250 11.60169000 8.05090869
4.83403750 13.53530500 10.78545387
6.76765250 13.53530500 23.09090613
4.83403750 13.53530500 16.25454388
6.76765250 13.53530500 17.62181612
4.83403750 13.53530500 21.72363388
6.76765250 13.53530500 12.15272612
4.83403750 13.53530500 27.19272389
6.76765250 13.53530500 6.68363611
8.70126750 0.00000000 9.41818128
10.63488250 0.00000000 24.45817872
8.70126750 0.00000000 14.88727129
10.63488250 0.00000000 18.98908871
8.70126750 0.00000000 20.35636130
10.63488250 0.00000000 13.51999870
8.70126750 0.00000000 25.82545131
10.63488250 0.00000000 8.05090869
8.70126750 1.93361500 10.78545387
10.63488250 1.93361500 23.09090613
8.70126750 1.93361500 16.25454388
10.63488250 1.93361500 17.62181612
8.70126750 1.93361500 21.72363388
10.63488250 1.93361500 12.15272612
8.70126750 1.93361500 27.19272389
10.63488250 1.93361500 6.68363611
8.70126750 3.86723000 9.41818128
10.63488250 3.86723000 24.45817872
8.70126750 3.86723000 14.88727129
10.63488250 3.86723000 18.98908871
8.70126750 3.86723000 20.35636130
10.63488250 3.86723000 13.51999870
8.70126750 3.86723000 25.82545131
10.63488250 3.86723000 8.05090869
8.70126750 5.80084500 10.78545387
10.63488250 5.80084500 23.09090613
8.70126750 5.80084500 16.25454388
10.63488250 5.80084500 17.62181612
8.70126750 5.80084500 21.72363388
10.63488250 5.80084500 12.15272612
8.70126750 5.80084500 27.19272389
10.63488250 5.80084500 6.68363611
8.70126750 7.73446000 9.41818128
10.63488250 7.73446000 24.45817872
8.70126750 7.73446000 14.88727129
10.63488250 7.73446000 18.98908871
8.70126750 7.73446000 20.35636130
10.63488250 7.73446000 13.51999870
8.70126750 7.73446000 25.82545131
10.63488250 7.73446000 8.05090869
8.70126750 9.66807500 10.78545387
10.63488250 9.66807500 23.09090613
8.70126750 9.66807500 16.25454388
10.63488250 9.66807500 17.62181612
8.70126750 9.66807500 21.72363388
10.63488250 9.66807500 12.15272612
8.70126750 9.66807500 27.19272389
10.63488250 9.66807500 6.68363611
8.70126750 11.60169000 9.41818128
10.63488250 11.60169000 24.45817872
8.70126750 11.60169000 14.88727129
10.63488250 11.60169000 18.98908871
8.70126750 11.60169000 20.35636130
10.63488250 11.60169000 13.51999870
8.70126750 11.60169000 25.82545131
10.63488250 11.60169000 8.05090869
8.70126750 13.53530500 10.78545387
10.63488250 13.53530500 23.09090613
8.70126750 13.53530500 16.25454388
10.63488250 13.53530500 17.62181612
8.70126750 13.53530500 21.72363388
10.63488250 13.53530500 12.15272612
8.70126750 13.53530500 27.19272389
10.63488250 13.53530500 6.68363611
12.56849750 0.00000000 9.41818128
14.50211250 0.00000000 24.45817872
12.56849750 0.00000000 14.88727129
14.50211250 0.00000000 18.98908871
12.56849750 0.00000000 20.35636130
14.50211250 0.00000000 13.51999870
12.56849750 0.00000000 25.82545131
14.50211250 0.00000000 8.05090869
12.56849750 1.93361500 10.78545387
14.50211250 1.93361500 23.09090613
12.56849750 1.93361500 16.25454388
14.50211250 1.93361500 17.62181612
12.56849750 1.93361500 21.72363388
14.50211250 1.93361500 12.15272612
12.56849750 1.93361500 27.19272389
14.50211250 1.93361500 6.68363611
12.56849750 3.86723000 9.41818128
14.50211250 3.86723000 24.45817872
12.56849750 3.86723000 14.88727129
14.50211250 3.86723000 18.98908871
12.56849750 3.86723000 20.35636130
14.50211250 3.86723000 13.51999870
12.56849750 3.86723000 25.82545131
14.50211250 3.86723000 8.05090869
12.56849750 5.80084500 10.78545387
14.50211250 5.80084500 23.09090613
12.56849750 5.80084500 16.25454388
14.50211250 5.80084500 17.62181612
12.56849750 5.80084500 21.72363388
14.50211250 5.80084500 12.15272612
12.56849750 5.80084500 27.19272389
14.50211250 5.80084500 6.68363611
12.56849750 7.73446000 9.41818128
14.50211250 7.73446000 24.45817872
12.56849750 7.73446000 14.88727129
14.50211250 7.73446000 18.98908871
12.56849750 7.73446000 20.35636130
14.50211250 7.73446000 13.51999870
12.56849750 7.73446000 25.82545131
14.50211250 7.73446000 8.05090869
12.56849750 9.66807500 10.78545387
14.50211250 9.66807500 23.09090613
12.56849750 9.66807500 16.25454388
14.50211250 9.66807500 17.62181612
12.56849750 9.66807500 21.72363388
14.50211250 9.66807500 12.15272612
12.56849750 9.66807500 27.19272389
14.50211250 9.66807500 6.68363611
12.56849750 11.60169000 9.41818128
14.50211250 11.60169000 24.45817872
12.56849750 11.60169000 14.88727129
14.50211250 11.60169000 18.98908871
12.56849750 11.60169000 20.35636130
14.50211250 11.60169000 13.51999870
12.56849750 11.60169000 25.82545131
14.50211250 11.60169000 8.05090869
12.56849750 13.53530500 10.78545387
14.50211250 13.53530500 23.09090613
12.56849750 13.53530500 16.25454388
14.50211250 13.53530500 17.62181612
12.56849750 13.53530500 21.72363388
14.50211250 13.53530500 12.15272612
12.56849750 13.53530500 27.19272389
14.50211250 13.53530500 6.68363611
1.73741109 1.93342628 5.85592450
1.73741109 5.80103372 5.85592450
1.73755820 9.66789138 5.85556643
1.73735478 13.53551538 5.85601936
5.60455415 1.93340462 5.85606712
5.60455415 5.80105538 5.85606712
5.60374482 9.66769137 5.85729853
5.60458478 13.53551553 5.85601936
9.47187124 1.93380372 5.85592450
9.47187124 5.80065628 5.85592450
11.79879018 9.66769137 5.85729853
9.47181478 13.53551553 5.85601936
13.33901415 1.93382538 5.85606712
13.33901415 5.80063462 5.85606712
0.19605680 9.66789138 5.85556643
13.33904478 13.53551553 5.85601936
4.06700522 1.93389746 5.86116111
4.06700522 5.80056238 5.86116111
4.06701280 9.66836025 5.86130813
4.06693236 13.53502486 5.86103983
7.93413963 1.93385523 5.86101781
7.93413963 5.80060477 5.86101781
7.93300993 9.66815528 5.85852248
7.93416236 13.53502486 5.86103983
11.80146522 1.93333238 5.86116111
11.80146522 5.80112746 5.86116111
9.46952491 9.66815528 5.85852248
11.80139252 13.53502486 5.86103983
0.19967963 1.93337477 5.86101781
0.19967963 5.80108523 5.86101781
13.33552220 9.66836025 5.86130813
0.19970252 13.53502486 5.86103983
6.32013510 7.62274207 32.34208780
9.59423906 7.62274207 32.34208780
7.40366318 7.62274207 32.34208780
8.51071113 7.62274207 32.34208780
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 147159
maximum and minimum number of plane-waves per node : 147159 147159
maximum number of plane-waves: 147159
maximum index in each direction:
IXMAX= 25 IYMAX= 25 IZMAX= 55
IXMIN= -25 IYMIN= -25 IZMIN= -55
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 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 224 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 721192. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25756. kBytes
fftplans : 76832. kBytes
grid : 181350. kBytes
one-center: 897. kBytes
wavefun : 406357. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 51 NGZ =111
(NGX =160 NGY =160 NGZ =336)
gives a total of 288711 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1066.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1182
Maximum index for augmentation-charges 1062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.088
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3553647E+04 (-0.3325439E+05)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 99672.06773754
-Hartree energ DENC = -126600.57673400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2301.88698599
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = 0.03686763
eigenvalues EBANDS = 878.59533241
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3553.64702035 eV
energy without entropy = 3553.61015272 energy(sigma->0) = 3553.63473114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4626740E+04 (-0.4422727E+04)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 99672.06773754
-Hartree energ DENC = -126600.57673400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2301.88698599
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = 0.04078960
eigenvalues EBANDS = -3748.14896766
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.09335776 eV
energy without entropy = -1073.13414736 energy(sigma->0) = -1073.10695429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4173597E+03 (-0.4057957E+03)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 99672.06773754
-Hartree energ DENC = -126600.57673400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2301.88698599
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = -0.28585731
eigenvalues EBANDS = -4165.18205355
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1490.45309055 eV
energy without entropy = -1490.16723324 energy(sigma->0) = -1490.35780478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------