vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.02.21 21:33:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
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 0.238 0.500 0.328- 29 1.40 39 1.40
2 0.239 0.501 0.673- 30 1.40 40 1.41
3 0.764 0.500 0.673- 31 1.40 37 1.40
4 0.764 0.500 0.328- 32 1.40 38 1.40
5 0.500 0.762 0.672- 34 1.40 25 1.40
6 0.500 0.237 0.328- 33 1.40 26 1.40
7 0.500 0.762 0.328- 27 1.40 36 1.40
8 0.500 0.237 0.673- 35 1.40 28 1.40
9 0.246 0.500 0.457- 55 1.42 45 1.42 18 1.43
10 0.245 0.500 0.544- 56 1.42 46 1.42 17 1.43
11 0.757 0.500 0.544- 53 1.42 47 1.42 20 1.43
12 0.757 0.500 0.457- 54 1.42 48 1.42 19 1.43
13 0.500 0.754 0.544- 41 1.42 50 1.42 23 1.43
14 0.500 0.244 0.457- 42 1.42 49 1.42 24 1.43
15 0.500 0.754 0.457- 52 1.42 43 1.42 21 1.43
16 0.500 0.244 0.544- 51 1.42 44 1.42 22 1.43
17 0.244 0.500 0.587- 71 1.42 61 1.42 10 1.43
18 0.245 0.500 0.413- 72 1.42 62 1.42 9 1.43
19 0.757 0.500 0.413- 63 1.42 69 1.42 12 1.43
20 0.757 0.500 0.588- 70 1.42 64 1.42 11 1.43
21 0.500 0.755 0.413- 66 1.42 57 1.42 15 1.43
22 0.500 0.244 0.588- 58 1.42 65 1.42 16 1.43
23 0.500 0.755 0.588- 59 1.42 68 1.42 13 1.43
24 0.500 0.244 0.413- 60 1.42 67 1.42 14 1.43
25 0.541 0.756 0.654- 73 1.40 5 1.40 68 1.47
26 0.541 0.243 0.347- 74 1.40 6 1.40 67 1.47
27 0.460 0.756 0.347- 7 1.40 75 1.40 66 1.47
28 0.460 0.243 0.654- 76 1.40 8 1.40 65 1.47
29 0.245 0.459 0.347- 1 1.40 77 1.40 72 1.47
30 0.244 0.541 0.653- 2 1.40 78 1.40 71 1.46
31 0.758 0.459 0.654- 79 1.40 3 1.40 70 1.47
32 0.758 0.541 0.347- 4 1.40 80 1.40 69 1.47
33 0.460 0.243 0.347- 81 1.40 6 1.40 60 1.47
34 0.460 0.756 0.654- 82 1.40 5 1.40 59 1.47
35 0.541 0.244 0.654- 83 1.40 8 1.40 58 1.47
36 0.541 0.755 0.347- 84 1.40 7 1.40 57 1.47
37 0.758 0.540 0.654- 85 1.40 3 1.40 64 1.47
38 0.757 0.460 0.347- 86 1.40 4 1.40 63 1.47
39 0.245 0.541 0.347- 1 1.40 87 1.40 62 1.47
40 0.245 0.460 0.654- 88 1.39 2 1.41 61 1.48
41 0.540 0.751 0.522- 13 1.42 89 1.42 52 1.43
42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43
43 0.460 0.752 0.479- 91 1.42 15 1.42 50 1.43
44 0.460 0.247 0.522- 16 1.42 92 1.42 49 1.43
45 0.249 0.460 0.478- 93 1.42 9 1.42 56 1.43
46 0.248 0.540 0.522- 94 1.42 10 1.42 55 1.43
47 0.753 0.460 0.522- 11 1.42 95 1.42 54 1.43
48 0.754 0.540 0.479- 96 1.42 12 1.42 53 1.43
49 0.460 0.247 0.479- 14 1.42 97 1.42 44 1.43
50 0.460 0.752 0.522- 13 1.42 98 1.42 43 1.43
51 0.540 0.248 0.522- 16 1.42 99 1.42 42 1.43
52 0.540 0.751 0.479- 15 1.42 100 1.42 41 1.43
53 0.754 0.540 0.522- 11 1.42 101 1.42 48 1.43
54 0.753 0.460 0.479- 12 1.42 102 1.42 47 1.43
55 0.248 0.540 0.478- 9 1.42 103 1.42 46 1.43
56 0.249 0.460 0.522- 10 1.42 104 1.42 45 1.43
57 0.540 0.752 0.392- 21 1.42 105 1.42 36 1.47
58 0.540 0.246 0.609- 22 1.42 106 1.42 35 1.47
59 0.460 0.753 0.609- 23 1.42 107 1.42 34 1.47
60 0.460 0.246 0.392- 24 1.42 108 1.42 33 1.47
61 0.247 0.460 0.609- 17 1.42 109 1.42 40 1.48
62 0.247 0.540 0.392- 110 1.42 18 1.42 39 1.47
63 0.754 0.460 0.392- 19 1.42 111 1.42 38 1.47
64 0.755 0.540 0.609- 112 1.42 20 1.42 37 1.47
65 0.460 0.246 0.609- 22 1.42 113 1.42 28 1.47
66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47
67 0.540 0.246 0.392- 115 1.42 24 1.42 26 1.47
68 0.540 0.753 0.609- 23 1.42 116 1.42 25 1.47
69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47
70 0.755 0.460 0.609- 20 1.42 118 1.42 31 1.47
71 0.247 0.540 0.609- 17 1.42 119 1.42 30 1.46
72 0.248 0.460 0.392- 18 1.42 120 1.42 29 1.47
73 0.581 0.749 0.672- 25 1.40 121 1.40
74 0.581 0.250 0.328- 26 1.40 122 1.40
75 0.419 0.750 0.328- 123 1.40 27 1.40
76 0.419 0.250 0.673- 124 1.40 28 1.40
77 0.251 0.419 0.328- 125 1.40 29 1.40
78 0.252 0.581 0.673- 30 1.40 126 1.40
79 0.751 0.419 0.672- 31 1.40 127 1.40
80 0.751 0.581 0.328- 32 1.40 128 1.40
81 0.419 0.250 0.328- 33 1.40 129 1.40
82 0.419 0.749 0.673- 34 1.40 130 1.40
83 0.581 0.250 0.672- 35 1.40 131 1.40
84 0.581 0.749 0.328- 36 1.40 132 1.40
85 0.751 0.581 0.673- 37 1.40 133 1.40
86 0.750 0.419 0.328- 38 1.40 134 1.40
87 0.251 0.581 0.328- 135 1.40 39 1.40
88 0.252 0.420 0.672- 40 1.39 136 1.39
89 0.579 0.742 0.544- 137 1.42 41 1.42 116 1.43
90 0.579 0.257 0.457- 138 1.42 42 1.42 115 1.43
91 0.421 0.743 0.457- 43 1.42 139 1.42 114 1.43
92 0.421 0.257 0.544- 44 1.42 140 1.42 113 1.43
93 0.258 0.421 0.457- 45 1.42 141 1.42 120 1.43
94 0.257 0.579 0.543- 46 1.42 142 1.42 119 1.43
95 0.744 0.421 0.544- 143 1.42 47 1.42 118 1.43
96 0.744 0.579 0.457- 48 1.42 144 1.42 117 1.43
97 0.421 0.257 0.457- 49 1.42 145 1.42 108 1.43
98 0.421 0.743 0.544- 146 1.42 50 1.42 107 1.43
99 0.579 0.257 0.544- 147 1.42 51 1.42 106 1.43
100 0.579 0.742 0.457- 52 1.42 148 1.42 105 1.43
101 0.744 0.579 0.544- 149 1.42 53 1.42 112 1.43
102 0.743 0.421 0.457- 54 1.42 150 1.42 111 1.43
103 0.258 0.579 0.457- 55 1.42 151 1.42 110 1.43
104 0.258 0.421 0.544- 152 1.42 56 1.42 109 1.44
105 0.579 0.742 0.413- 153 1.42 57 1.42 100 1.43
106 0.579 0.257 0.588- 58 1.42 154 1.42 99 1.43
107 0.421 0.743 0.588- 59 1.42 155 1.42 98 1.43
108 0.421 0.256 0.413- 60 1.42 156 1.42 97 1.43
109 0.258 0.421 0.588- 157 1.42 61 1.42 104 1.44
110 0.257 0.579 0.413- 158 1.42 62 1.42 103 1.43
111 0.744 0.421 0.413- 159 1.42 63 1.42 102 1.43
112 0.745 0.579 0.588- 64 1.42 160 1.42 101 1.43
113 0.421 0.256 0.588- 65 1.42 161 1.42 92 1.43
114 0.421 0.743 0.413- 162 1.42 66 1.42 91 1.43
115 0.579 0.257 0.413- 67 1.42 163 1.42 90 1.43
116 0.579 0.742 0.588- 164 1.42 68 1.42 89 1.43
117 0.745 0.579 0.413- 69 1.42 165 1.42 96 1.43
118 0.744 0.421 0.588- 70 1.42 166 1.42 95 1.43
119 0.256 0.579 0.587- 167 1.42 71 1.42 94 1.43
120 0.258 0.421 0.413- 168 1.42 72 1.42 93 1.43
121 0.618 0.730 0.654- 73 1.40 169 1.40 164 1.47
122 0.618 0.269 0.347- 170 1.40 74 1.40 163 1.47
123 0.382 0.732 0.347- 75 1.40 171 1.40 162 1.47
124 0.383 0.269 0.654- 76 1.40 172 1.40 161 1.47
125 0.270 0.382 0.347- 77 1.40 173 1.40 168 1.47
126 0.269 0.618 0.653- 174 1.40 78 1.40 167 1.46
127 0.732 0.382 0.654- 175 1.40 79 1.40 166 1.47
128 0.732 0.618 0.347- 176 1.40 80 1.40 165 1.47
129 0.383 0.268 0.347- 177 1.40 81 1.40 156 1.47
130 0.383 0.731 0.654- 178 1.39 82 1.40 155 1.48
131 0.618 0.269 0.654- 179 1.40 83 1.40 154 1.47
132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47
133 0.732 0.617 0.654- 181 1.40 85 1.40 160 1.47
134 0.731 0.383 0.347- 182 1.40 86 1.40 159 1.47
135 0.269 0.618 0.347- 87 1.40 183 1.40 158 1.47
136 0.270 0.383 0.654- 88 1.39 184 1.40 157 1.48
137 0.616 0.726 0.522- 185 1.42 89 1.42 148 1.43
138 0.616 0.273 0.479- 186 1.42 90 1.42 147 1.43
139 0.384 0.728 0.479- 187 1.42 91 1.42 146 1.43
140 0.384 0.272 0.522- 188 1.42 92 1.42 145 1.43
141 0.273 0.384 0.479- 93 1.42 189 1.42 152 1.43
142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43
143 0.728 0.384 0.522- 191 1.42 95 1.42 150 1.43
144 0.729 0.616 0.479- 192 1.42 96 1.42 149 1.43
145 0.384 0.272 0.479- 97 1.42 193 1.42 140 1.43
146 0.384 0.728 0.522- 98 1.42 194 1.42 139 1.43
147 0.616 0.273 0.522- 195 1.42 99 1.42 138 1.43
148 0.616 0.726 0.479- 196 1.42 100 1.42 137 1.43
149 0.728 0.616 0.522- 197 1.42 101 1.42 144 1.43
150 0.728 0.384 0.479- 198 1.42 102 1.42 143 1.43
151 0.272 0.616 0.478- 199 1.42 103 1.42 142 1.43
152 0.273 0.384 0.522- 200 1.42 104 1.42 141 1.43
153 0.617 0.728 0.392- 105 1.42 201 1.42 132 1.47
154 0.617 0.272 0.609- 106 1.42 202 1.42 131 1.47
155 0.384 0.728 0.609- 107 1.42 203 1.42 130 1.48
156 0.384 0.271 0.392- 108 1.42 204 1.42 129 1.47
157 0.272 0.384 0.609- 205 1.42 109 1.42 136 1.48
158 0.272 0.617 0.392- 110 1.42 206 1.42 135 1.47
159 0.729 0.384 0.392- 207 1.42 111 1.42 134 1.47
160 0.729 0.616 0.609- 208 1.42 112 1.42 133 1.47
161 0.384 0.271 0.609- 113 1.42 209 1.42 124 1.47
162 0.383 0.729 0.392- 210 1.42 114 1.42 123 1.47
163 0.616 0.272 0.392- 115 1.42 211 1.42 122 1.47
164 0.616 0.728 0.609- 116 1.42 212 1.42 121 1.47
165 0.730 0.616 0.392- 213 1.42 117 1.42 128 1.47
166 0.729 0.384 0.609- 214 1.42 118 1.42 127 1.47
167 0.271 0.617 0.609- 215 1.42 119 1.42 126 1.46
168 0.272 0.384 0.392- 120 1.42 216 1.42 125 1.47
169 0.654 0.711 0.673- 217 1.40 121 1.40
170 0.654 0.288 0.328- 122 1.40 218 1.40
171 0.346 0.713 0.328- 219 1.40 123 1.40
172 0.346 0.288 0.673- 220 1.40 124 1.40
173 0.288 0.346 0.328- 125 1.40 221 1.40
174 0.288 0.653 0.673- 126 1.40 222 1.41
175 0.713 0.346 0.672- 127 1.40 223 1.40
176 0.713 0.654 0.328- 128 1.40 224 1.40
177 0.346 0.287 0.328- 129 1.40 221 1.40
178 0.346 0.711 0.672- 222 1.39 130 1.39
179 0.654 0.288 0.672- 131 1.40 223 1.40
180 0.655 0.712 0.328- 224 1.40 132 1.40
181 0.713 0.654 0.673- 133 1.40 217 1.40
182 0.712 0.346 0.328- 134 1.40 218 1.40
183 0.288 0.655 0.328- 219 1.40 135 1.40
184 0.289 0.346 0.673- 220 1.40 136 1.40
185 0.650 0.705 0.544- 137 1.42 225 1.42 212 1.43
186 0.650 0.294 0.457- 138 1.42 226 1.42 211 1.43
187 0.350 0.707 0.457- 227 1.42 139 1.42 210 1.43
188 0.350 0.293 0.544- 140 1.42 228 1.42 209 1.43
189 0.294 0.350 0.457- 229 1.42 141 1.42 216 1.43
190 0.293 0.651 0.544- 230 1.42 142 1.42 215 1.43
191 0.707 0.350 0.544- 143 1.42 231 1.42 214 1.43
192 0.707 0.650 0.457- 232 1.42 144 1.42 213 1.43
193 0.350 0.293 0.457- 145 1.42 229 1.42 204 1.43
194 0.350 0.707 0.544- 230 1.42 146 1.42 203 1.44
195 0.650 0.294 0.544- 147 1.42 231 1.42 202 1.43
196 0.650 0.706 0.457- 148 1.42 232 1.42 201 1.43
197 0.707 0.650 0.544- 149 1.42 225 1.42 208 1.43
198 0.706 0.350 0.457- 150 1.42 226 1.42 207 1.43
199 0.293 0.651 0.457- 151 1.42 227 1.42 206 1.43
200 0.294 0.350 0.544- 152 1.42 228 1.42 205 1.43
201 0.651 0.706 0.413- 233 1.42 153 1.42 196 1.43
202 0.650 0.294 0.588- 234 1.42 154 1.42 195 1.43
203 0.349 0.707 0.588- 155 1.42 235 1.42 194 1.44
204 0.350 0.293 0.413- 236 1.42 156 1.42 193 1.43
205 0.294 0.350 0.588- 237 1.42 157 1.42 200 1.43
206 0.293 0.651 0.413- 238 1.42 158 1.42 199 1.43
207 0.707 0.350 0.413- 239 1.42 159 1.42 198 1.43
208 0.708 0.650 0.588- 240 1.42 160 1.42 197 1.43
209 0.350 0.293 0.588- 237 1.42 161 1.42 188 1.43
210 0.349 0.708 0.413- 162 1.42 238 1.42 187 1.43
211 0.650 0.294 0.413- 239 1.42 163 1.42 186 1.43
212 0.650 0.706 0.588- 240 1.42 164 1.42 185 1.43
213 0.708 0.650 0.413- 165 1.42 233 1.42 192 1.43
214 0.707 0.350 0.588- 234 1.42 166 1.42 191 1.43
215 0.293 0.651 0.587- 167 1.42 235 1.42 190 1.43
216 0.294 0.350 0.413- 168 1.42 236 1.42 189 1.43
217 0.684 0.683 0.654- 181 1.40 169 1.40 240 1.47
218 0.683 0.317 0.347- 170 1.40 182 1.40 239 1.47
219 0.316 0.684 0.347- 183 1.40 171 1.40 238 1.47
220 0.317 0.317 0.654- 184 1.40 172 1.40 237 1.47
221 0.317 0.316 0.347- 177 1.40 173 1.40 236 1.47
222 0.317 0.683 0.654- 178 1.39 174 1.41 235 1.48
223 0.683 0.317 0.654- 179 1.40 175 1.40 234 1.47
224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47
225 0.681 0.680 0.522- 185 1.42 197 1.42 232 1.43
226 0.680 0.320 0.479- 186 1.42 198 1.42 231 1.43
227 0.319 0.681 0.479- 187 1.42 199 1.42 230 1.43
228 0.320 0.320 0.522- 188 1.42 200 1.42 229 1.43
229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43
230 0.319 0.681 0.522- 190 1.42 194 1.42 227 1.43
231 0.680 0.320 0.522- 195 1.42 191 1.42 226 1.43
232 0.681 0.680 0.479- 192 1.42 196 1.42 225 1.43
233 0.682 0.681 0.392- 201 1.42 213 1.42 224 1.47
234 0.681 0.319 0.609- 202 1.42 214 1.42 223 1.47
235 0.318 0.681 0.609- 215 1.42 203 1.42 222 1.48
236 0.319 0.318 0.392- 204 1.42 216 1.42 221 1.47
237 0.319 0.319 0.609- 205 1.42 209 1.42 220 1.47
238 0.318 0.682 0.392- 206 1.42 210 1.42 219 1.47
239 0.681 0.319 0.392- 211 1.42 207 1.42 218 1.47
240 0.682 0.681 0.609- 212 1.42 208 1.42 217 1.47
241 0.380 0.553 0.836-
LATTYP: Found a simple tetragonal cell.
ALAT = 30.6700000000
C/A-ratio = 1.0687968699
Lattice vectors:
A1 = ( 30.6700000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 30.6700000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.7800000000)
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 .
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 : 30834.4709
direct lattice vectors reciprocal lattice vectors
30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000
0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000
0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406
length of vectors
30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406
position of ions in fractional coordinates (direct lattice)
0.238490700 0.500009090 0.328124830
0.238668760 0.500819710 0.673093180
0.764014050 0.499836870 0.672513120
0.763512240 0.500168340 0.328280690
0.500064770 0.762391750 0.672476850
0.500226280 0.236769240 0.328449510
0.500132240 0.761821010 0.328370920
0.500365330 0.237119050 0.672668930
0.245541990 0.500132800 0.456653650
0.245070970 0.500224740 0.543639260
0.756782270 0.499958640 0.543870850
0.756685610 0.500028460 0.456874090
0.500049820 0.754465500 0.543892380
0.500208480 0.244222270 0.457031860
0.500040200 0.754425000 0.456931320
0.500244710 0.244325890 0.544002510
0.244362620 0.500309080 0.587336290
0.245060240 0.500104230 0.412935590
0.757205650 0.500068850 0.413153410
0.757401050 0.499924080 0.587583070
0.500062270 0.755080090 0.413210160
0.500281300 0.243757310 0.587709290
0.500076090 0.755185830 0.587594450
0.500211260 0.243550600 0.413317760
0.540654910 0.755751330 0.653940030
0.540768200 0.243283660 0.347054580
0.459508240 0.755975140 0.346957590
0.459795440 0.243361910 0.653994340
0.244709030 0.459449460 0.346742760
0.244364540 0.540725070 0.653090280
0.757607390 0.459326280 0.653799850
0.757585780 0.540744780 0.346952210
0.459646950 0.242974960 0.347074430
0.459555900 0.756121470 0.653729290
0.540868600 0.243561550 0.653928850
0.540683060 0.755322940 0.346948360
0.757619340 0.540399220 0.653894640
0.756981690 0.459601920 0.346831110
0.244551290 0.540652560 0.346634500
0.244807520 0.460148250 0.654047160
0.539947980 0.751005670 0.522220100
0.540116310 0.247721770 0.478697080
0.460072050 0.751673550 0.478623080
0.460289020 0.247300100 0.522337530
0.248781000 0.460248900 0.478435790
0.248064390 0.540156760 0.521856580
0.753347360 0.460065710 0.522149110
0.753677060 0.539951300 0.478611010
0.460273620 0.247236850 0.478732510
0.460072250 0.751650000 0.522226410
0.540132520 0.247771690 0.522295640
0.539945540 0.750969800 0.478618610
0.753682160 0.539917200 0.522218340
0.753259290 0.460104320 0.478539380
0.248362850 0.540107840 0.478281170
0.248632740 0.460290550 0.522057810
0.540188990 0.752363120 0.391826190
0.540392840 0.246482550 0.609081800
0.459944990 0.753035210 0.608958230
0.460079440 0.245868120 0.391925500
0.247308850 0.460360610 0.609043260
0.247369330 0.540238700 0.391515830
0.754321290 0.459992140 0.391717230
0.754874870 0.540019580 0.609030750
0.460171690 0.246153180 0.609131800
0.459909590 0.753056690 0.391820700
0.540314080 0.246253200 0.391907400
0.540169140 0.752592960 0.609051860
0.754847860 0.540236370 0.391807940
0.754730710 0.459801630 0.608953260
0.246603770 0.540482940 0.608593160
0.247627590 0.459954340 0.391612190
0.581153960 0.748925090 0.672375190
0.581209080 0.250208820 0.328436900
0.418946610 0.749742940 0.328317060
0.419322400 0.250187290 0.672501710
0.251288460 0.418880550 0.328229060
0.251866180 0.580728420 0.672715950
0.750654420 0.418889490 0.672395980
0.751008720 0.581276690 0.328353270
0.419178890 0.249698500 0.328457410
0.419267340 0.749344400 0.672726880
0.581328470 0.250479790 0.672483410
0.581189580 0.748550140 0.328434920
0.750545400 0.580791910 0.672517260
0.749869920 0.419183030 0.328252980
0.251006270 0.581220710 0.328094030
0.251813180 0.419639770 0.671972800
0.578853240 0.741581080 0.543951510
0.578973490 0.257374140 0.456979270
0.421016130 0.742780990 0.456935180
0.421363560 0.256708410 0.544047840
0.258220530 0.421297450 0.456811900
0.256992930 0.579238810 0.543465380
0.743664470 0.421188530 0.543833030
0.744233410 0.578904170 0.456962120
0.421328270 0.256563590 0.457028630
0.421041310 0.742626290 0.543933410
0.579010130 0.257466760 0.543961370
0.578879480 0.741532460 0.456941810
0.744168390 0.578807850 0.543958690
0.743462890 0.421275480 0.456828840
0.257541340 0.579120280 0.456616810
0.258109410 0.421447720 0.543919370
0.579091280 0.742154510 0.413212880
0.579229010 0.256874970 0.587684450
0.420946170 0.743119960 0.587656050
0.421146750 0.255943950 0.413303540
0.257558330 0.421375130 0.587715580
0.257110920 0.579261030 0.412894970
0.743924650 0.421130910 0.413096720
0.744639620 0.578930890 0.587687250
0.421216340 0.256212340 0.587784740
0.420861780 0.743416670 0.413200390
0.579164290 0.256698780 0.413257540
0.579055740 0.742271360 0.587685820
0.744788320 0.579135210 0.413242010
0.744314930 0.420970430 0.587559570
0.256322790 0.579403960 0.587098730
0.257676910 0.421059630 0.413080940
0.617790540 0.730257560 0.653965120
0.617746200 0.269046460 0.346937800
0.382123260 0.731556540 0.346874740
0.382651160 0.268769670 0.654126530
0.269673800 0.382211800 0.346878900
0.269322740 0.617555380 0.653184160
0.731756960 0.382405950 0.653861510
0.732340500 0.617826240 0.347002460
0.382564780 0.268331690 0.347001790
0.382645310 0.730671670 0.654125500
0.617876400 0.269269790 0.653965140
0.617927080 0.730192940 0.346961270
0.731751930 0.617339000 0.654022320
0.731180390 0.382620900 0.346820850
0.269090250 0.618074140 0.346667290
0.270072550 0.382682010 0.654077800
0.615864510 0.726239370 0.522277120
0.615858980 0.273039900 0.478634550
0.383870480 0.727749630 0.478633590
0.384426250 0.272165020 0.522320750
0.273475790 0.384322250 0.478605680
0.272241030 0.616358230 0.521916620
0.727844420 0.384388660 0.522141750
0.728555440 0.615746460 0.478686750
0.384399550 0.272094100 0.478710980
0.383885260 0.727624490 0.522272640
0.615878460 0.273073040 0.522243080
0.615886620 0.726241840 0.478663990
0.728492420 0.615689510 0.522295830
0.727749530 0.384426200 0.478524580
0.272465670 0.616294860 0.478331170
0.273472750 0.384414320 0.522240280
0.616562650 0.727529340 0.391837670
0.616537980 0.271872490 0.609078400
0.383589400 0.728379380 0.609157480
0.383820160 0.270856680 0.391880140
0.272433390 0.383974620 0.609109240
0.271592330 0.616792970 0.391540570
0.728719790 0.383905300 0.391699100
0.729402840 0.616122280 0.609130050
0.383902190 0.271188710 0.609203270
0.383366760 0.728996210 0.391748270
0.616435860 0.271710660 0.391812440
0.616459960 0.727546490 0.609092030
0.729747980 0.616438370 0.391861850
0.729154840 0.383740110 0.608984940
0.271119720 0.616638840 0.608670050
0.272312830 0.383584490 0.391742630
0.654217480 0.711372430 0.672599570
0.654035780 0.288189920 0.328333480
0.345570410 0.712911510 0.328222900
0.346234110 0.287848240 0.672656990
0.288400380 0.345656810 0.328315500
0.288223910 0.653106450 0.673244040
0.712519070 0.346163510 0.672436750
0.713234830 0.654177820 0.328444110
0.346222100 0.287403450 0.328418330
0.346330390 0.711304070 0.672146620
0.654222030 0.288368740 0.672494720
0.654554260 0.711584160 0.328415390
0.712518970 0.653593930 0.672612480
0.712029120 0.346316120 0.328229870
0.287664260 0.654734350 0.328105170
0.288801190 0.346142560 0.672746030
0.650097100 0.705480350 0.543992120
0.649883370 0.294107080 0.456899710
0.349612160 0.707086230 0.456860330
0.350425500 0.293341750 0.543999880
0.294257300 0.350046560 0.456947280
0.292987340 0.650587500 0.543744710
0.706593750 0.350458500 0.543864900
0.707244310 0.649667680 0.457001010
0.350366820 0.293196670 0.456996180
0.349630570 0.706842320 0.544011890
0.649941840 0.294146820 0.543918000
0.650175590 0.705538170 0.456988770
0.707115060 0.649548370 0.544010540
0.706460560 0.350493350 0.456841370
0.293239040 0.650581450 0.456720260
0.294302330 0.350226300 0.543952070
0.650588160 0.706113520 0.413256430
0.650334810 0.293637650 0.587653130
0.349417600 0.707043050 0.587817840
0.350004590 0.292651080 0.413262430
0.293875320 0.349949760 0.587682260
0.292869410 0.650882170 0.412994420
0.706886720 0.350145290 0.413106680
0.707508370 0.649855840 0.587743530
0.350113570 0.292938490 0.587718460
0.349317380 0.707585050 0.413119180
0.650225320 0.293565120 0.413163940
0.650431320 0.705994930 0.587721390
0.707783360 0.650098450 0.413276290
0.707149410 0.350071860 0.587602700
0.292567520 0.650732250 0.587459340
0.293752180 0.349617990 0.413209510
0.683538590 0.682644950 0.653998870
0.683165070 0.317151490 0.346859090
0.316383060 0.684011330 0.346789430
0.317288700 0.316804300 0.653824720
0.317148080 0.316392360 0.346977010
0.316833770 0.682657030 0.654219910
0.683447390 0.317161790 0.653881800
0.683996540 0.683017060 0.347028920
0.680769900 0.679717320 0.522310740
0.680319620 0.320170490 0.478569000
0.319109550 0.681101950 0.478519610
0.320138730 0.319561170 0.522294200
0.320108190 0.319475900 0.478675040
0.319079560 0.681041010 0.522155760
0.680360830 0.320170690 0.522192360
0.680828270 0.679765360 0.478697620
0.681887900 0.680860320 0.391886360
0.681383660 0.319213680 0.609008690
0.318389520 0.681348490 0.609193410
0.319165350 0.318430730 0.391846210
0.319300950 0.318802630 0.609037370
0.318364600 0.681991970 0.391650730
0.681174820 0.319207340 0.391740570
0.681595150 0.680612320 0.609126300
0.380245680 0.552631970 0.835991910
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 604
number of dos NEDOS = 301 number of ions NIONS = 241
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1127 max aug-charges IRDMAX= 1577
dimension x,y,z NGX = 150 NGY = 150 NGZ = 160
dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 320
support grid NGXF= 300 NGYF= 300 NGZF= 320
ions per type = 240 1
NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.23 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 50.02 50.02 53.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.215E-25a.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 = 12.01 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 961.0000 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 = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 127.94 863.41
Fermi-wavevector in a.u.,A,eV,Ry = 0.515194 0.973575 3.611319 0.265424
Thomas-Fermi vector in A = 1.530520
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 123
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 : 30834.47
direct lattice vectors reciprocal lattice vectors
30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000
0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000
0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406
length of vectors
30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406
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)
0.23849070 0.50000909 0.32812483
0.23866876 0.50081971 0.67309318
0.76401405 0.49983687 0.67251312
0.76351224 0.50016834 0.32828069
0.50006477 0.76239175 0.67247685
0.50022628 0.23676924 0.32844951
0.50013224 0.76182101 0.32837092
0.50036533 0.23711905 0.67266893
0.24554199 0.50013280 0.45665365
0.24507097 0.50022474 0.54363926
0.75678227 0.49995864 0.54387085
0.75668561 0.50002846 0.45687409
0.50004982 0.75446550 0.54389238
0.50020848 0.24422227 0.45703186
0.50004020 0.75442500 0.45693132
0.50024471 0.24432589 0.54400251
0.24436262 0.50030908 0.58733629
0.24506024 0.50010423 0.41293559
0.75720565 0.50006885 0.41315341
0.75740105 0.49992408 0.58758307
0.50006227 0.75508009 0.41321016
0.50028130 0.24375731 0.58770929
0.50007609 0.75518583 0.58759445
0.50021126 0.24355060 0.41331776
0.54065491 0.75575133 0.65394003
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position of ions in cartesian coordinates (Angst):
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20.87921283 20.84693020 17.12134606
20.86540275 9.81962893 15.68749182
9.78708990 20.88939681 15.68587282
9.81865485 9.80094108 17.12080388
9.81771819 9.79832585 15.69096781
9.78617011 20.88752778 17.11626581
20.86666666 9.81963506 17.11746556
20.88100304 20.84840359 15.69170798
20.91350189 20.88198601 12.84603488
20.89803685 9.79028357 19.96330486
9.76500658 20.89695819 19.96935998
9.78880128 9.76627049 12.84471876
9.79296014 9.77767666 19.96424499
9.76424228 20.91669372 12.83831093
20.89163173 9.79008912 12.84125588
20.90452325 20.87437985 19.96716011
11.66213501 16.94922252 27.40381481
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k-point 1 : 0.0000 0.0000 0.0000 plane waves: 559847
maximum and minimum number of plane-waves per node : 559847 559847
maximum number of plane-waves: 559847
maximum index in each direction:
IXMAX= 50 IYMAX= 50 IZMAX= 53
IXMIN= -50 IYMIN= -50 IZMIN= -53
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 210 to avoid them
WARNING: aliasing errors must be expected set NGY to 210 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 to avoid them
serial 3D FFT for wavefunctions