vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.03.09 20:09:58
running on 16 total cores
distrk: each k-point on 16 cores, 1 groups
distr: one band on NCORE= 1 cores, 16 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: (SiO2)81 (P1) ~ (COD #9012601)_1_3x3x3_
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 0.155 0.000 0.111- 82 1.59 121 1.59 83 1.61 123 1.61
2 0.000 0.155 0.222- 191 1.59 86 1.59 85 1.61 192 1.61
3 0.178 0.178 0.000- 96 1.59 87 1.59 98 1.61 82 1.61
4 0.155 0.000 0.444- 88 1.59 127 1.59 129 1.61 89 1.61
5 0.000 0.155 0.556- 92 1.59 197 1.59 198 1.61 91 1.61
6 0.178 0.178 0.333- 84 1.59 93 1.59 86 1.61 88 1.61
7 0.155 0.000 0.778- 133 1.59 94 1.59 95 1.61 135 1.61
8 0.000 0.155 0.889- 98 1.59 203 1.59 204 1.61 97 1.61
9 0.178 0.178 0.667- 99 1.59 90 1.59 94 1.61 92 1.61
10 0.155 0.333 0.111- 100 1.59 85 1.59 87 1.61 101 1.61
11 0.000 0.488 0.222- 209 1.59 104 1.59 103 1.61 210 1.61
12 0.178 0.512 0.000- 114 1.59 105 1.59 100 1.61 116 1.61
13 0.155 0.333 0.444- 106 1.59 91 1.59 93 1.61 107 1.61
14 0.000 0.488 0.556- 110 1.59 215 1.59 216 1.61 109 1.61
15 0.178 0.512 0.333- 102 1.59 111 1.59 104 1.61 106 1.61
16 0.155 0.333 0.778- 97 1.59 112 1.59 113 1.61 99 1.61
17 0.000 0.488 0.889- 116 1.59 221 1.59 222 1.61 115 1.61
18 0.178 0.512 0.667- 117 1.59 108 1.59 112 1.61 110 1.61
19 0.155 0.667 0.111- 118 1.59 103 1.59 119 1.61 105 1.61
20 0.000 0.822 0.222- 227 1.59 122 1.59 121 1.61 228 1.61
21 0.178 0.845 0.000- 132 1.59 123 1.59 118 1.61 134 1.61
22 0.155 0.667 0.444- 124 1.59 109 1.59 111 1.61 125 1.61
23 0.000 0.822 0.556- 128 1.59 233 1.59 234 1.61 127 1.61
24 0.178 0.845 0.333- 120 1.59 129 1.59 122 1.61 124 1.61
25 0.155 0.667 0.778- 115 1.59 130 1.59 131 1.61 117 1.61
26 0.000 0.822 0.889- 134 1.59 239 1.59 240 1.61 133 1.61
27 0.178 0.845 0.667- 126 1.59 135 1.59 130 1.61 128 1.61
28 0.488 0.000 0.111- 136 1.59 175 1.59 177 1.61 137 1.61
29 0.333 0.155 0.222- 83 1.59 140 1.59 139 1.61 84 1.61
30 0.512 0.178 0.000- 150 1.59 141 1.59 152 1.61 136 1.61
31 0.488 0.000 0.444- 142 1.59 181 1.59 183 1.61 143 1.61
32 0.333 0.155 0.556- 146 1.59 89 1.59 90 1.61 145 1.61
33 0.512 0.178 0.333- 138 1.59 147 1.59 140 1.61 142 1.61
34 0.488 0.000 0.778- 187 1.59 148 1.59 149 1.61 189 1.61
35 0.333 0.155 0.889- 152 1.59 95 1.59 96 1.61 151 1.61
36 0.512 0.178 0.667- 153 1.59 144 1.59 148 1.61 146 1.61
37 0.488 0.333 0.111- 154 1.59 139 1.59 141 1.61 155 1.61
38 0.333 0.488 0.222- 101 1.59 158 1.59 157 1.61 102 1.61
39 0.512 0.512 0.000- 168 1.59 159 1.59 170 1.61 154 1.61
40 0.488 0.333 0.444- 160 1.59 145 1.59 147 1.61 161 1.61
41 0.333 0.488 0.556- 164 1.59 107 1.59 108 1.61 163 1.61
42 0.512 0.512 0.333- 156 1.59 165 1.59 158 1.61 160 1.61
43 0.488 0.333 0.778- 151 1.59 166 1.59 167 1.61 153 1.61
44 0.333 0.488 0.889- 170 1.59 113 1.59 114 1.61 169 1.61
45 0.512 0.512 0.667- 171 1.59 162 1.59 166 1.61 164 1.61
46 0.488 0.667 0.111- 172 1.59 157 1.59 173 1.61 159 1.61
47 0.333 0.822 0.222- 119 1.59 176 1.59 175 1.61 120 1.61
48 0.512 0.845 0.000- 186 1.59 177 1.59 172 1.61 188 1.61
49 0.488 0.667 0.444- 178 1.59 163 1.59 165 1.61 179 1.61
50 0.333 0.822 0.556- 182 1.59 125 1.59 126 1.61 181 1.61
51 0.512 0.845 0.333- 174 1.59 183 1.59 176 1.61 178 1.61
52 0.488 0.667 0.778- 169 1.59 184 1.59 185 1.61 171 1.61
53 0.333 0.822 0.889- 188 1.59 131 1.59 132 1.61 187 1.61
54 0.512 0.845 0.667- 180 1.59 189 1.59 184 1.61 182 1.61
55 0.822 0.000 0.111- 190 1.59 229 1.59 191 1.61 231 1.61
56 0.667 0.155 0.222- 137 1.59 194 1.59 193 1.61 138 1.61
57 0.845 0.178 0.000- 195 1.59 204 1.59 206 1.61 190 1.61
58 0.822 0.000 0.444- 196 1.59 235 1.59 237 1.61 197 1.61
59 0.667 0.155 0.556- 200 1.59 143 1.59 144 1.61 199 1.61
60 0.845 0.178 0.333- 201 1.59 192 1.59 194 1.61 196 1.61
61 0.822 0.000 0.778- 241 1.59 202 1.59 203 1.61 243 1.61
62 0.667 0.155 0.889- 206 1.59 149 1.59 205 1.61 150 1.61
63 0.845 0.178 0.667- 207 1.59 198 1.59 202 1.61 200 1.61
64 0.822 0.333 0.111- 208 1.59 193 1.59 195 1.61 209 1.61
65 0.667 0.488 0.222- 155 1.59 212 1.59 211 1.61 156 1.61
66 0.845 0.512 0.000- 213 1.59 222 1.59 224 1.61 208 1.61
67 0.822 0.333 0.444- 214 1.59 199 1.59 201 1.61 215 1.61
68 0.667 0.488 0.556- 218 1.59 161 1.59 162 1.61 217 1.61
69 0.845 0.512 0.333- 219 1.59 210 1.59 212 1.61 214 1.61
70 0.822 0.333 0.778- 205 1.59 220 1.59 221 1.61 207 1.61
71 0.667 0.488 0.889- 224 1.59 167 1.59 223 1.61 168 1.61
72 0.845 0.512 0.667- 225 1.59 216 1.59 220 1.61 218 1.61
73 0.822 0.667 0.111- 226 1.59 211 1.59 227 1.61 213 1.61
74 0.667 0.822 0.222- 173 1.59 230 1.59 229 1.61 174 1.61
75 0.845 0.845 0.000- 240 1.59 231 1.59 242 1.61 226 1.61
76 0.822 0.667 0.444- 232 1.59 217 1.59 219 1.61 233 1.61
77 0.667 0.822 0.556- 236 1.59 179 1.59 180 1.61 235 1.61
78 0.845 0.845 0.333- 228 1.59 237 1.59 230 1.61 232 1.61
79 0.822 0.667 0.778- 223 1.59 238 1.59 239 1.61 225 1.61
80 0.667 0.822 0.889- 242 1.59 185 1.59 241 1.61 186 1.61
81 0.845 0.845 0.667- 243 1.59 234 1.59 238 1.61 236 1.61
82 0.136 0.093 0.075- 1 1.59 3 1.61
83 0.241 0.044 0.187- 29 1.59 1 1.61
84 0.289 0.197 0.298- 6 1.59 29 1.61
85 0.044 0.241 0.147- 10 1.59 2 1.61
86 0.093 0.136 0.258- 2 1.59 6 1.61
87 0.197 0.289 0.036- 3 1.59 10 1.61
88 0.136 0.093 0.409- 4 1.59 6 1.61
89 0.241 0.044 0.520- 32 1.59 4 1.61
90 0.289 0.197 0.631- 9 1.59 32 1.61
91 0.044 0.241 0.480- 13 1.59 5 1.61
92 0.093 0.136 0.591- 5 1.59 9 1.61
93 0.197 0.289 0.369- 6 1.59 13 1.61
94 0.136 0.093 0.742- 7 1.59 9 1.61
95 0.241 0.044 0.853- 35 1.59 7 1.61
96 0.289 0.197 0.964- 3 1.59 35 1.61
97 0.044 0.241 0.813- 16 1.59 8 1.61
98 0.093 0.136 0.925- 8 1.59 3 1.61
99 0.197 0.289 0.702- 9 1.59 16 1.61
100 0.136 0.426 0.075- 10 1.59 12 1.61
101 0.241 0.377 0.187- 38 1.59 10 1.61
102 0.289 0.530 0.298- 15 1.59 38 1.61
103 0.044 0.574 0.147- 19 1.59 11 1.61
104 0.093 0.470 0.258- 11 1.59 15 1.61
105 0.197 0.623 0.036- 12 1.59 19 1.61
106 0.136 0.426 0.409- 13 1.59 15 1.61
107 0.241 0.377 0.520- 41 1.59 13 1.61
108 0.289 0.530 0.631- 18 1.59 41 1.61
109 0.044 0.574 0.480- 22 1.59 14 1.61
110 0.093 0.470 0.591- 14 1.59 18 1.61
111 0.197 0.623 0.369- 15 1.59 22 1.61
112 0.136 0.426 0.742- 16 1.59 18 1.61
113 0.241 0.377 0.853- 44 1.59 16 1.61
114 0.289 0.530 0.964- 12 1.59 44 1.61
115 0.044 0.574 0.813- 25 1.59 17 1.61
116 0.093 0.470 0.925- 17 1.59 12 1.61
117 0.197 0.623 0.702- 18 1.59 25 1.61
118 0.136 0.759 0.075- 19 1.59 21 1.61
119 0.241 0.711 0.187- 47 1.59 19 1.61
120 0.289 0.864 0.298- 24 1.59 47 1.61
121 0.044 0.907 0.147- 1 1.59 20 1.61
122 0.093 0.803 0.258- 20 1.59 24 1.61
123 0.197 0.956 0.036- 21 1.59 1 1.61
124 0.136 0.759 0.409- 22 1.59 24 1.61
125 0.241 0.711 0.520- 50 1.59 22 1.61
126 0.289 0.864 0.631- 27 1.59 50 1.61
127 0.044 0.907 0.480- 4 1.59 23 1.61
128 0.093 0.803 0.591- 23 1.59 27 1.61
129 0.197 0.956 0.369- 24 1.59 4 1.61
130 0.136 0.759 0.742- 25 1.59 27 1.61
131 0.241 0.711 0.853- 53 1.59 25 1.61
132 0.289 0.864 0.964- 21 1.59 53 1.61
133 0.044 0.907 0.813- 7 1.59 26 1.61
134 0.093 0.803 0.925- 26 1.59 21 1.61
135 0.197 0.956 0.702- 27 1.59 7 1.61
136 0.470 0.093 0.075- 28 1.59 30 1.61
137 0.574 0.044 0.187- 56 1.59 28 1.61
138 0.623 0.197 0.298- 33 1.59 56 1.61
139 0.377 0.241 0.147- 37 1.59 29 1.61
140 0.426 0.136 0.258- 29 1.59 33 1.61
141 0.530 0.289 0.036- 30 1.59 37 1.61
142 0.470 0.093 0.409- 31 1.59 33 1.61
143 0.574 0.044 0.520- 59 1.59 31 1.61
144 0.623 0.197 0.631- 36 1.59 59 1.61
145 0.377 0.241 0.480- 40 1.59 32 1.61
146 0.426 0.136 0.591- 32 1.59 36 1.61
147 0.530 0.289 0.369- 33 1.59 40 1.61
148 0.470 0.093 0.742- 34 1.59 36 1.61
149 0.574 0.044 0.853- 62 1.59 34 1.61
150 0.623 0.197 0.964- 30 1.59 62 1.61
151 0.377 0.241 0.813- 43 1.59 35 1.61
152 0.426 0.136 0.925- 35 1.59 30 1.61
153 0.530 0.289 0.702- 36 1.59 43 1.61
154 0.470 0.426 0.075- 37 1.59 39 1.61
155 0.574 0.377 0.187- 65 1.59 37 1.61
156 0.623 0.530 0.298- 42 1.59 65 1.61
157 0.377 0.574 0.147- 46 1.59 38 1.61
158 0.426 0.470 0.258- 38 1.59 42 1.61
159 0.530 0.623 0.036- 39 1.59 46 1.61
160 0.470 0.426 0.409- 40 1.59 42 1.61
161 0.574 0.377 0.520- 68 1.59 40 1.61
162 0.623 0.530 0.631- 45 1.59 68 1.61
163 0.377 0.574 0.480- 49 1.59 41 1.61
164 0.426 0.470 0.591- 41 1.59 45 1.61
165 0.530 0.623 0.369- 42 1.59 49 1.61
166 0.470 0.426 0.742- 43 1.59 45 1.61
167 0.574 0.377 0.853- 71 1.59 43 1.61
168 0.623 0.530 0.964- 39 1.59 71 1.61
169 0.377 0.574 0.813- 52 1.59 44 1.61
170 0.426 0.470 0.925- 44 1.59 39 1.61
171 0.530 0.623 0.702- 45 1.59 52 1.61
172 0.470 0.759 0.075- 46 1.59 48 1.61
173 0.574 0.711 0.187- 74 1.59 46 1.61
174 0.623 0.864 0.298- 51 1.59 74 1.61
175 0.377 0.907 0.147- 28 1.59 47 1.61
176 0.426 0.803 0.258- 47 1.59 51 1.61
177 0.530 0.956 0.036- 48 1.59 28 1.61
178 0.470 0.759 0.409- 49 1.59 51 1.61
179 0.574 0.711 0.520- 77 1.59 49 1.61
180 0.623 0.864 0.631- 54 1.59 77 1.61
181 0.377 0.907 0.480- 31 1.59 50 1.61
182 0.426 0.803 0.591- 50 1.59 54 1.61
183 0.530 0.956 0.369- 51 1.59 31 1.61
184 0.470 0.759 0.742- 52 1.59 54 1.61
185 0.574 0.711 0.853- 80 1.59 52 1.61
186 0.623 0.864 0.964- 48 1.59 80 1.61
187 0.377 0.907 0.813- 34 1.59 53 1.61
188 0.426 0.803 0.925- 53 1.59 48 1.61
189 0.530 0.956 0.702- 54 1.59 34 1.61
190 0.803 0.093 0.075- 55 1.59 57 1.61
191 0.907 0.044 0.187- 2 1.59 55 1.61
192 0.956 0.197 0.298- 60 1.59 2 1.61
193 0.711 0.241 0.147- 64 1.59 56 1.61
194 0.759 0.136 0.258- 56 1.59 60 1.61
195 0.864 0.289 0.036- 57 1.59 64 1.61
196 0.803 0.093 0.409- 58 1.59 60 1.61
197 0.907 0.044 0.520- 5 1.59 58 1.61
198 0.956 0.197 0.631- 63 1.59 5 1.61
199 0.711 0.241 0.480- 67 1.59 59 1.61
200 0.759 0.136 0.591- 59 1.59 63 1.61
201 0.864 0.289 0.369- 60 1.59 67 1.61
202 0.803 0.093 0.742- 61 1.59 63 1.61
203 0.907 0.044 0.853- 8 1.59 61 1.61
204 0.956 0.197 0.964- 57 1.59 8 1.61
205 0.711 0.241 0.813- 70 1.59 62 1.61
206 0.759 0.136 0.925- 62 1.59 57 1.61
207 0.864 0.289 0.702- 63 1.59 70 1.61
208 0.803 0.426 0.075- 64 1.59 66 1.61
209 0.907 0.377 0.187- 11 1.59 64 1.61
210 0.956 0.530 0.298- 69 1.59 11 1.61
211 0.711 0.574 0.147- 73 1.59 65 1.61
212 0.759 0.470 0.258- 65 1.59 69 1.61
213 0.864 0.623 0.036- 66 1.59 73 1.61
214 0.803 0.426 0.409- 67 1.59 69 1.61
215 0.907 0.377 0.520- 14 1.59 67 1.61
216 0.956 0.530 0.631- 72 1.59 14 1.61
217 0.711 0.574 0.480- 76 1.59 68 1.61
218 0.759 0.470 0.591- 68 1.59 72 1.61
219 0.864 0.623 0.369- 69 1.59 76 1.61
220 0.803 0.426 0.742- 70 1.59 72 1.61
221 0.907 0.377 0.853- 17 1.59 70 1.61
222 0.956 0.530 0.964- 66 1.59 17 1.61
223 0.711 0.574 0.813- 79 1.59 71 1.61
224 0.759 0.470 0.925- 71 1.59 66 1.61
225 0.864 0.623 0.702- 72 1.59 79 1.61
226 0.803 0.759 0.075- 73 1.59 75 1.61
227 0.907 0.711 0.187- 20 1.59 73 1.61
228 0.956 0.864 0.298- 78 1.59 20 1.61
229 0.711 0.907 0.147- 55 1.59 74 1.61
230 0.759 0.803 0.258- 74 1.59 78 1.61
231 0.864 0.956 0.036- 75 1.59 55 1.61
232 0.803 0.759 0.409- 76 1.59 78 1.61
233 0.907 0.711 0.520- 23 1.59 76 1.61
234 0.956 0.864 0.631- 81 1.59 23 1.61
235 0.711 0.907 0.480- 58 1.59 77 1.61
236 0.759 0.803 0.591- 77 1.59 81 1.61
237 0.864 0.956 0.369- 78 1.59 58 1.61
238 0.803 0.759 0.742- 79 1.59 81 1.61
239 0.907 0.711 0.853- 26 1.59 79 1.61
240 0.956 0.864 0.964- 75 1.59 26 1.61
241 0.711 0.907 0.813- 61 1.59 80 1.61
242 0.759 0.803 0.925- 80 1.59 75 1.61
243 0.864 0.956 0.702- 81 1.59 61 1.61
LATTYP: Found a hexagonal cell.
ALAT = 14.4360000008
C/A-ratio = 1.1070241063
Lattice vectors:
A1 = ( 14.4360000000, 0.0000000000, 0.0000000000)
A2 = ( -7.2180000000, 12.5019427300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.9810000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 4.8119999522
C/A-ratio = 1.1070241063
Lattice vectors:
A1 = ( 4.8119999519, 0.0000000000, 0.0000000000)
A2 = ( -2.4059999759, 4.1673142017, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.3269999467)
27 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_2 .
The point group associated with its full space group is D_3 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 4.8119999522
C/A-ratio = 1.1070241063
Lattice vectors:
A1 = ( 4.8119999519, 0.0000000000, 0.0000000000)
A2 = ( -2.4059999759, 4.1673142017, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.3269999467)
27 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_2 .
The point group associated with its full space group is D_3 .
Subroutine INISYM returns: Found 6 space group operations
(whereof 2 operations are pure point group operations),
and found 27 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 106.8229
direct lattice vectors reciprocal lattice vectors
4.811999952 0.000000000 0.000000000 0.207813801 0.119981354 0.000000000
-2.405999976 4.167314202 0.000000000 0.000000000 0.239962708 0.000000000
0.000000000 0.000000000 5.326999947 0.000000000 0.000000000 0.187722923
length of vectors
4.811999952 4.811999952 5.326999947 0.239962708 0.239962708 0.187722923
position of ions in fractional coordinates (direct lattice)
0.464600015 0.000000000 0.333333333
0.535400015 0.535400015 0.000000000
0.000000000 0.464600015 0.666666667
0.409299994 0.277800003 0.226400012
0.722199997 0.131499991 0.559733346
0.868500009 0.590700006 0.893066709
0.131499991 0.722200027 0.440266684
0.277800003 0.409300024 0.773600018
0.590700006 0.868500039 0.106933321
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 21
3 29
4 82
5 83
6 96
7 121
8 122
9 123
----------------------------------------------------------------------------------------
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
2 1.000000 180.000000 -0.500000 -0.866025 0.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.111111
4 1.000000 120.000000 0.000000 0.000000 1.000000 0.000000 0.000000 -0.111111
5 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -0.111111
6 1.000000 180.000000 0.500000 -0.866025 0.000000 0.000000 0.000000 0.111111
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 3.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034636 0.019997 0.000000 3.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 784
number of dos NEDOS = 301 number of ions NIONS = 243
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 414720
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5007
dimension x,y,z NGX = 72 NGY = 72 NGZ = 80
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 160
support grid NGXF= 144 NGYF= 144 NGZF= 160
ions per type = 81 162
NGX,Y,Z is equivalent to a cutoff of 8.29, 8.29, 8.32 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.58, 16.58, 16.64 a.u.
SYSTEM = (SiO2)81 (P1) ~ (COD
POSCAR = (SiO2)81 (P1) ~ (COD #9012601)_1_3x3x3_
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. 23.54 23.54 26.06*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000
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= -0.476E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1296.0000 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 = 0.32E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.87 80.10
Fermi-wavevector in a.u.,A,eV,Ry = 1.253912 2.369550 21.392376 1.572295
Thomas-Fermi vector in A = 2.387742
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 136
reciprocal 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 : 2884.22
direct lattice vectors reciprocal lattice vectors
14.436000000 0.000000000 0.000000000 0.069271266 0.039993784 0.000000000
-7.218000000 12.501942730 0.000000000 0.000000000 0.079987568 0.000000000
0.000000000 0.000000000 15.981000000 0.000000000 0.000000000 0.062574307
length of vectors
14.436000000 14.436000001 15.981000000 0.079987568 0.079987568 0.062574307
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.03463563 0.01999689 0.00000000 0.750
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.750
position of ions in fractional coordinates (direct lattice)
0.15486667 0.00000000 0.11111111
0.00000000 0.15486667 0.22222222
0.17846667 0.17846667 0.00000000
0.15486667 0.00000000 0.44444444
0.00000000 0.15486667 0.55555556
0.17846667 0.17846667 0.33333333
0.15486667 0.00000000 0.77777778
0.00000000 0.15486667 0.88888889
0.17846667 0.17846667 0.66666667
0.15486667 0.33333333 0.11111111
0.00000000 0.48820000 0.22222222
0.17846667 0.51180000 0.00000000
0.15486667 0.33333333 0.44444444
0.00000000 0.48820000 0.55555556
0.17846667 0.51180000 0.33333333
0.15486667 0.33333333 0.77777778
0.00000000 0.48820000 0.88888889
0.17846667 0.51180000 0.66666667
0.15486667 0.66666667 0.11111111
0.00000000 0.82153333 0.22222222
0.17846667 0.84513333 0.00000000
0.15486667 0.66666667 0.44444444
0.00000000 0.82153333 0.55555556
0.17846667 0.84513333 0.33333333
0.15486667 0.66666667 0.77777778
0.00000000 0.82153333 0.88888889
0.17846667 0.84513333 0.66666667
0.48820000 0.00000000 0.11111111
0.33333333 0.15486667 0.22222222
0.51180000 0.17846667 0.00000000
0.48820000 0.00000000 0.44444444
0.33333333 0.15486667 0.55555556
0.51180000 0.17846667 0.33333333
0.48820000 0.00000000 0.77777778
0.33333333 0.15486667 0.88888889
0.51180000 0.17846667 0.66666667
0.48820000 0.33333333 0.11111111
0.33333333 0.48820000 0.22222222
0.51180000 0.51180000 0.00000000
0.48820000 0.33333333 0.44444444
0.33333333 0.48820000 0.55555556
0.51180000 0.51180000 0.33333333
0.48820000 0.33333333 0.77777778
0.33333333 0.48820000 0.88888889
0.51180000 0.51180000 0.66666667
0.48820000 0.66666667 0.11111111
0.33333333 0.82153333 0.22222222
0.51180000 0.84513333 0.00000000
0.48820000 0.66666667 0.44444444
0.33333333 0.82153333 0.55555556
0.51180000 0.84513333 0.33333333
0.48820000 0.66666667 0.77777778
0.33333333 0.82153333 0.88888889
0.51180000 0.84513333 0.66666667
0.82153333 0.00000000 0.11111111
0.66666667 0.15486667 0.22222222
0.84513333 0.17846667 0.00000000
0.82153333 0.00000000 0.44444444
0.66666667 0.15486667 0.55555556
0.84513333 0.17846667 0.33333333
0.82153333 0.00000000 0.77777778
0.66666667 0.15486667 0.88888889
0.84513333 0.17846667 0.66666667
0.82153333 0.33333333 0.11111111
0.66666667 0.48820000 0.22222222
0.84513333 0.51180000 0.00000000
0.82153333 0.33333333 0.44444444
0.66666667 0.48820000 0.55555556
0.84513333 0.51180000 0.33333333
0.82153333 0.33333333 0.77777778
0.66666667 0.48820000 0.88888889
0.84513333 0.51180000 0.66666667
0.82153333 0.66666667 0.11111111
0.66666667 0.82153333 0.22222222
0.84513333 0.84513333 0.00000000
0.82153333 0.66666667 0.44444444
0.66666667 0.82153333 0.55555556
0.84513333 0.84513333 0.33333333
0.82153333 0.66666667 0.77777778
0.66666667 0.82153333 0.88888889
0.84513333 0.84513333 0.66666667
0.13643333 0.09260000 0.07546667
0.24073333 0.04383333 0.18657778
0.28950000 0.19690000 0.29768889
0.04383333 0.24073333 0.14675556
0.09260000 0.13643333 0.25786667
0.19690000 0.28950000 0.03564444
0.13643333 0.09260000 0.40880000
0.24073333 0.04383333 0.51991111
0.28950000 0.19690000 0.63102222
0.04383333 0.24073333 0.48008889
0.09260000 0.13643333 0.59120000
0.19690000 0.28950000 0.36897778
0.13643333 0.09260000 0.74213333
0.24073333 0.04383333 0.85324444
0.28950000 0.19690000 0.96435556
0.04383333 0.24073333 0.81342222
0.09260000 0.13643333 0.92453333
0.19690000 0.28950000 0.70231111
0.13643333 0.42593333 0.07546667
0.24073333 0.37716667 0.18657778
0.28950000 0.53023333 0.29768889
0.04383333 0.57406667 0.14675556
0.09260000 0.46976667 0.25786667
0.19690000 0.62283333 0.03564444
0.13643333 0.42593333 0.40880000
0.24073333 0.37716667 0.51991111
0.28950000 0.53023333 0.63102222
0.04383333 0.57406667 0.48008889
0.09260000 0.46976667 0.59120000
0.19690000 0.62283333 0.36897778
0.13643333 0.42593333 0.74213333
0.24073333 0.37716667 0.85324444
0.28950000 0.53023333 0.96435556
0.04383333 0.57406667 0.81342222
0.09260000 0.46976667 0.92453333
0.19690000 0.62283333 0.70231111
0.13643333 0.75926667 0.07546667
0.24073333 0.71050000 0.18657778
0.28950000 0.86356667 0.29768889
0.04383333 0.90740000 0.14675556
0.09260000 0.80310000 0.25786667
0.19690000 0.95616667 0.03564444
0.13643333 0.75926667 0.40880000
0.24073333 0.71050000 0.51991111
0.28950000 0.86356667 0.63102222
0.04383333 0.90740000 0.48008889
0.09260000 0.80310000 0.59120000
0.19690000 0.95616667 0.36897778
0.13643333 0.75926667 0.74213333
0.24073333 0.71050000 0.85324444
0.28950000 0.86356667 0.96435556
0.04383333 0.90740000 0.81342222
0.09260000 0.80310000 0.92453333
0.19690000 0.95616667 0.70231111
0.46976667 0.09260000 0.07546667
0.57406667 0.04383333 0.18657778
0.62283333 0.19690000 0.29768889
0.37716667 0.24073333 0.14675556
0.42593333 0.13643333 0.25786667
0.53023333 0.28950000 0.03564444
0.46976667 0.09260000 0.40880000
0.57406667 0.04383333 0.51991111
0.62283333 0.19690000 0.63102222
0.37716667 0.24073333 0.48008889
0.42593333 0.13643333 0.59120000
0.53023333 0.28950000 0.36897778
0.46976667 0.09260000 0.74213333
0.57406667 0.04383333 0.85324444
0.62283333 0.19690000 0.96435556
0.37716667 0.24073333 0.81342222
0.42593333 0.13643333 0.92453333
0.53023333 0.28950000 0.70231111
0.46976667 0.42593333 0.07546667
0.57406667 0.37716667 0.18657778
0.62283333 0.53023333 0.29768889
0.37716667 0.57406667 0.14675556
0.42593333 0.46976667 0.25786667
0.53023333 0.62283333 0.03564444
0.46976667 0.42593333 0.40880000
0.57406667 0.37716667 0.51991111
0.62283333 0.53023333 0.63102222
0.37716667 0.57406667 0.48008889
0.42593333 0.46976667 0.59120000
0.53023333 0.62283333 0.36897778
0.46976667 0.42593333 0.74213333
0.57406667 0.37716667 0.85324444
0.62283333 0.53023333 0.96435556
0.37716667 0.57406667 0.81342222
0.42593333 0.46976667 0.92453333
0.53023333 0.62283333 0.70231111
0.46976667 0.75926667 0.07546667
0.57406667 0.71050000 0.18657778
0.62283333 0.86356667 0.29768889
0.37716667 0.90740000 0.14675556
0.42593333 0.80310000 0.25786667
0.53023333 0.95616667 0.03564444
0.46976667 0.75926667 0.40880000
0.57406667 0.71050000 0.51991111
0.62283333 0.86356667 0.63102222
0.37716667 0.90740000 0.48008889
0.42593333 0.80310000 0.59120000
0.53023333 0.95616667 0.36897778
0.46976667 0.75926667 0.74213333
0.57406667 0.71050000 0.85324444
0.62283333 0.86356667 0.96435556
0.37716667 0.90740000 0.81342222
0.42593333 0.80310000 0.92453333
0.53023333 0.95616667 0.70231111
0.80310000 0.09260000 0.07546667
0.90740000 0.04383333 0.18657778
0.95616667 0.19690000 0.29768889
0.71050000 0.24073333 0.14675556
0.75926667 0.13643333 0.25786667
0.86356667 0.28950000 0.03564444
0.80310000 0.09260000 0.40880000
0.90740000 0.04383333 0.51991111
0.95616667 0.19690000 0.63102222
0.71050000 0.24073333 0.48008889
0.75926667 0.13643333 0.59120000
0.86356667 0.28950000 0.36897778
0.80310000 0.09260000 0.74213333
0.90740000 0.04383333 0.85324444
0.95616667 0.19690000 0.96435556
0.71050000 0.24073333 0.81342222
0.75926667 0.13643333 0.92453333
0.86356667 0.28950000 0.70231111
0.80310000 0.42593333 0.07546667
0.90740000 0.37716667 0.18657778
0.95616667 0.53023333 0.29768889
0.71050000 0.57406667 0.14675556
0.75926667 0.46976667 0.25786667
0.86356667 0.62283333 0.03564444
0.80310000 0.42593333 0.40880000
0.90740000 0.37716667 0.51991111
0.95616667 0.53023333 0.63102222
0.71050000 0.57406667 0.48008889
0.75926667 0.46976667 0.59120000
0.86356667 0.62283333 0.36897778
0.80310000 0.42593333 0.74213333
0.90740000 0.37716667 0.85324444
0.95616667 0.53023333 0.96435556
0.71050000 0.57406667 0.81342222
0.75926667 0.46976667 0.92453333
0.86356667 0.62283333 0.70231111
0.80310000 0.75926667 0.07546667
0.90740000 0.71050000 0.18657778
0.95616667 0.86356667 0.29768889
0.71050000 0.90740000 0.14675556
0.75926667 0.80310000 0.25786667
0.86356667 0.95616667 0.03564444
0.80310000 0.75926667 0.40880000
0.90740000 0.71050000 0.51991111
0.95616667 0.86356667 0.63102222
0.71050000 0.90740000 0.48008889
0.75926667 0.80310000 0.59120000
0.86356667 0.95616667 0.36897778
0.80310000 0.75926667 0.74213333
0.90740000 0.71050000 0.85324444
0.95616667 0.86356667 0.96435556
0.71050000 0.90740000 0.81342222
0.75926667 0.80310000 0.92453333
0.86356667 0.95616667 0.70231111
position of ions in cartesian coordinates (Angst):
2.23565525 0.00000000 1.77566665
-1.11782762 1.93613424 3.55133330
1.28817242 2.23118009 0.00000000
2.23565525 0.00000000 7.10266660
-1.11782762 1.93613424 8.87833340
1.28817242 2.23118009 5.32699995
2.23565525 0.00000000 12.42966670
-1.11782762 1.93613424 14.20533335
1.28817242 2.23118009 10.65400005
-0.17034473 4.16731420 1.77566665
-3.52382760 6.10344844 3.55133330
-1.11782755 6.39849429 0.00000000
-0.17034473 4.16731420 7.10266660
-3.52382760 6.10344844 8.87833340
-1.11782755 6.39849429 5.32699995
-0.17034473 4.16731420 12.42966670
-3.52382760 6.10344844 14.20533335
-1.11782755 6.39849429 10.65400005
-2.57634478 8.33462853 1.77566665
-5.92982758 10.27076264 3.55133330
-3.52382753 10.56580849 0.00000000
-2.57634478 8.33462853 7.10266660
-5.92982758 10.27076264 8.87833340
-3.52382753 10.56580849 5.32699995
-2.57634478 8.33462853 12.42966670
-5.92982758 10.27076264 14.20533335
-3.52382753 10.56580849 10.65400005
7.04765520 0.00000000 1.77566665
3.69417233 1.93613424 3.55133330
6.10017238 2.23118009 0.00000000
7.04765520 0.00000000 7.10266660
3.69417233 1.93613424 8.87833340
6.10017238 2.23118009 5.32699995
7.04765520 0.00000000 12.42966670
3.69417233 1.93613424 14.20533335
6.10017238 2.23118009 10.65400005
4.64165522 4.16731420 1.77566665
1.28817235 6.10344844 3.55133330
3.69417240 6.39849429 0.00000000
4.64165522 4.16731420 7.10266660
1.28817235 6.10344844 8.87833340
3.69417240 6.39849429 5.32699995
4.64165522 4.16731420 12.42966670
1.28817235 6.10344844 14.20533335
3.69417240 6.39849429 10.65400005
2.23565518 8.33462853 1.77566665
-1.11782762 10.27076264 3.55133330
1.28817242 10.56580849 0.00000000
2.23565518 8.33462853 7.10266660
-1.11782762 10.27076264 8.87833340
1.28817242 10.56580849 5.32699995
2.23565518 8.33462853 12.42966670
-1.11782762 10.27076264 14.20533335
1.28817242 10.56580849 10.65400005
11.85965515 0.00000000 1.77566665
8.50617242 1.93613424 3.55133330
10.91217233 2.23118009 0.00000000
11.85965515 0.00000000 7.10266660
8.50617242 1.93613424 8.87833340
10.91217233 2.23118009 5.32699995
11.85965515 0.00000000 12.42966670
8.50617242 1.93613424 14.20533335
10.91217233 2.23118009 10.65400005
9.45365518 4.16731420 1.77566665
6.10017245 6.10344844 3.55133330
8.50617235 6.39849429 0.00000000
9.45365518 4.16731420 7.10266660
6.10017245 6.10344844 8.87833340
8.50617235 6.39849429 5.32699995
9.45365518 4.16731420 12.42966670
6.10017245 6.10344844 14.20533335
8.50617235 6.39849429 10.65400005
7.04765513 8.33462853 1.77566665
3.69417247 10.27076264 3.55133330
6.10017238 10.56580849 0.00000000
7.04765513 8.33462853 7.10266660
3.69417247 10.27076264 8.87833340
6.10017238 10.56580849 5.32699995
7.04765513 8.33462853 12.42966670
3.69417247 10.27076264 14.20533335
6.10017238 10.56580849 10.65400005
1.30116475 1.15767990 1.20603285
3.15883738 0.54800178 2.98169950
2.75799780 2.46163252 4.75736615
-1.10483522 3.00963430 2.34530060
0.35199782 1.70568168 4.12096725
0.75283740 3.61931242 0.56963380
1.30116475 1.15767990 6.53303280
3.15883738 0.54800178 8.30869945
2.75799780 2.46163252 10.08436610
-1.10483522 3.00963430 7.67230055
0.35199782 1.70568168 9.44796720
0.75283740 3.61931242 5.89663390
1.30116475 1.15767990 11.86003275
3.15883738 0.54800178 13.63569940
2.75799780 2.46163252 15.41136620
-1.10483522 3.00963430 12.99930050
0.35199782 1.70568168 14.77496715
0.75283740 3.61931242 11.22363385
-1.10483522 5.32499410 1.20603285
0.75283733 4.71531611 2.98169950
0.35199782 6.62894673 4.75736615
-3.51083527 7.17694863 2.34530060
-2.05400222 5.87299600 4.12096725
-1.65316258 7.78662662 0.56963380
-1.10483522 5.32499410 6.53303280
0.75283733 4.71531611 8.30869945
0.35199782 6.62894673 10.08436610
-3.51083527 7.17694863 7.67230055
-2.05400222 5.87299600 9.44796720
-1.65316258 7.78662662 5.89663390
-1.10483522 5.32499410 11.86003275
0.75283733 4.71531611 13.63569940
0.35199782 6.62894673 15.41136620
-3.51083527 7.17694863 12.99930050
-2.05400222 5.87299600 14.77496715
-1.65316258 7.78662662 11.22363385
-3.51083527 9.49230843 1.20603285
-1.65316265 8.88263031 2.98169950
-2.05400222 10.79626105 4.75736615
-5.91683525 11.34426283 2.34530060
-4.46000220 10.04031021 4.12096725
-4.05916262 11.95394095 0.56963380
-3.51083527 9.49230843 6.53303280
-1.65316265 8.88263031 8.30869945
-2.05400222 10.79626105 10.08436610
-5.91683525 11.34426283 7.67230055
-4.46000220 10.04031021 9.44796720
-4.05916262 11.95394095 5.89663390
-3.51083527 9.49230843 11.86003275
-1.65316265 8.88263031 13.63569940
-2.05400222 10.79626105 15.41136620
-5.91683525 11.34426283 12.99930050
-4.46000220 10.04031021 14.77496715
-4.05916262 11.95394095 11.22363385
6.11316485 1.15767990 1.20603285
7.97083747 0.54800178 2.98169950
7.56999775 2.46163252 4.75736615
3.70716487 3.00963430 2.34530060
5.16399778 1.70568168 4.12096725
5.56483735 3.61931242 0.56963380
6.11316485 1.15767990 6.53303280
7.97083747 0.54800178 8.30869945
7.56999775 2.46163252 10.08436610
3.70716487 3.00963430 7.67230055
5.16399778 1.70568168 9.44796720
5.56483735 3.61931242 5.89663390
6.11316485 1.15767990 11.86003275
7.97083747 0.54800178 13.63569940
7.56999775 2.46163252 15.41136620
3.70716487 3.00963430 12.99930050
5.16399778 1.70568168 14.77496715
5.56483735 3.61931242 11.22363385
3.70716487 5.32499410 1.20603285
5.56483742 4.71531611 2.98169950
5.16399778 6.62894673 4.75736615
1.30116482 7.17694863 2.34530060
2.75799773 5.87299600 4.12096725
3.15883738 7.78662662 0.56963380
3.70716487 5.32499410 6.53303280
5.56483742 4.71531611 8.30869945
5.16399778 6.62894673 10.08436610
1.30116482 7.17694863 7.67230055
2.75799773 5.87299600 9.44796720
3.15883738 7.78662662 5.89663390
3.70716487 5.32499410 11.86003275
5.56483742 4.71531611 13.63569940
5.16399778 6.62894673 15.41136620
1.30116482 7.17694863 12.99930050
2.75799773 5.87299600 14.77496715
3.15883738 7.78662662 11.22363385
1.30116482 9.49230843 1.20603285
3.15883745 8.88263031 2.98169950
2.75799773 10.79626105 4.75736615
-1.10483515 11.34426283 2.34530060
0.35199775 10.04031021 4.12096725
0.75283733 11.95394095 0.56963380
1.30116482 9.49230843 6.53303280
3.15883745 8.88263031 8.30869945
2.75799773 10.79626105 10.08436610
-1.10483515 11.34426283 7.67230055
0.35199775 10.04031021 9.44796720
0.75283733 11.95394095 5.89663390
1.30116482 9.49230843 11.86003275
3.15883745 8.88263031 13.63569940
2.75799773 10.79626105 15.41136620
-1.10483515 11.34426283 12.99930050
0.35199775 10.04031021 14.77496715
0.75283733 11.95394095 11.22363385
10.92516480 1.15767990 1.20603285
12.78283742 0.54800178 2.98169950
12.38199785 2.46163252 4.75736615
8.51916482 3.00963430 2.34530060
9.97599787 1.70568168 4.12096725
10.37683745 3.61931242 0.56963380
10.92516480 1.15767990 6.53303280
12.78283742 0.54800178 8.30869945
12.38199785 2.46163252 10.08436610
8.51916482 3.00963430 7.67230055
9.97599787 1.70568168 9.44796720
10.37683745 3.61931242 5.89663390
10.92516480 1.15767990 11.86003275
12.78283742 0.54800178 13.63569940
12.38199785 2.46163252 15.41136620
8.51916482 3.00963430 12.99930050
9.97599787 1.70568168 14.77496715
10.37683745 3.61931242 11.22363385
8.51916482 5.32499410 1.20603285
10.37683738 4.71531611 2.98169950
9.97599787 6.62894673 4.75736615
6.11316478 7.17694863 2.34530060
7.56999782 5.87299600 4.12096725
7.97083747 7.78662662 0.56963380
8.51916482 5.32499410 6.53303280
10.37683738 4.71531611 8.30869945
9.97599787 6.62894673 10.08436610
6.11316478 7.17694863 7.67230055
7.56999782 5.87299600 9.44796720
7.97083747 7.78662662 5.89663390
8.51916482 5.32499410 11.86003275
10.37683738 4.71531611 13.63569940
9.97599787 6.62894673 15.41136620
6.11316478 7.17694863 12.99930050
7.56999782 5.87299600 14.77496715
7.97083747 7.78662662 11.22363385
6.11316478 9.49230843 1.20603285
7.97083740 8.88263031 2.98169950
7.56999782 10.79626105 4.75736615
3.70716480 11.34426283 2.34530060
5.16399785 10.04031021 4.12096725
5.56483742 11.95394095 0.56963380
6.11316478 9.49230843 6.53303280
7.97083740 8.88263031 8.30869945
7.56999782 10.79626105 10.08436610
3.70716480 11.34426283 7.67230055
5.16399785 10.04031021 9.44796720
5.56483742 11.95394095 5.89663390
6.11316478 9.49230843 11.86003275
7.97083740 8.88263031 13.63569940
7.56999782 10.79626105 15.41136620
3.70716480 11.34426283 12.99930050
5.16399785 10.04031021 14.77496715
5.56483742 11.95394095 11.22363385
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 52391
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 52360
maximum and minimum number of plane-waves per node : 52391 52360
maximum number of plane-waves: 52391
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 26
IXMIN= -24 IYMIN= -23 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 370275. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 217145. kBytes
fftplans : 8774. kBytes
grid : 28387. kBytes
one-center: 746. kBytes
wavefun : 85223. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 53
(NGX =144 NGY =144 NGZ =160)
gives a total of 117077 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1296.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 309 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.125
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0364: real time 0.0364
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4402: real time 0.4403
SETDIJ: cpu time 0.0314: real time 0.0314
EDDAV: cpu time 779.3506: real time 783.5435
--------------------------------------------
LOOP: cpu time 779.8281: real time 784.0210
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.7656807E+04 (-0.6064855E+05)
number of electron 1296.0000000 magnetization
augmentation part 1296.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1992.13313962
Ewald energy TEWEN = -53159.94939943
-Hartree energ DENC = -23895.53455509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3836.45112656
PAW double counting = 63279.04302504 -62145.37184510
entropy T*S EENTRO = -0.03417340
eigenvalues EBANDS = -624.89364772
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7656.80687275 eV
energy without entropy = 7656.84104615 energy(sigma->0) = 7656.81826388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 586.5213: real time 588.2800
--------------------------------------------
LOOP: cpu time 586.5167: real time 588.2754
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.9227114E+04 (-0.9060737E+04)
number of electron 1296.0000000 magnetization
augmentation part 1296.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1992.13313962
Ewald energy TEWEN = -53159.94939943
-Hartree energ DENC = -23895.53455509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3836.45112656
PAW double counting = 63279.04302504 -62145.37184510
entropy T*S EENTRO = 0.06924565
eigenvalues EBANDS = -9852.11138690
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1570.30744738 eV
energy without entropy = -1570.37669304 energy(sigma->0) = -1570.33052927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------