vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.11.24 21:52:35
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 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: MWCNT (VASP-4)
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 0.186 0.496 0.327- 8 1.26 2 1.52 5 1.58
2 0.831 0.500 0.326- 6 1.22 1 1.52 7 1.61
3 0.169 0.500 0.740- 4 1.42 12 1.43 9 1.44
4 0.840 0.500 0.742- 3 1.42 10 1.49 11 1.52
5 0.339 0.525 0.324- 7 1.31 13 1.43 1 1.58
6 0.686 0.478 0.326- 2 1.22 8 1.48 14 1.64
7 0.644 0.528 0.324- 5 1.31 15 1.37 2 1.61
8 0.342 0.474 0.326- 1 1.26 6 1.48 16 1.55
9 0.331 0.526 0.740- 11 1.44 3 1.44 17 1.45
10 0.662 0.474 0.740- 12 1.41 4 1.49 18 1.51
11 0.663 0.527 0.742- 9 1.44 19 1.51 4 1.52
12 0.333 0.475 0.739- 10 1.41 3 1.43 20 1.45
13 0.158 0.547 0.319- 5 1.43 15 1.45 21 1.49
14 0.856 0.451 0.321- 16 1.32 22 1.54 6 1.64
15 0.818 0.548 0.319- 7 1.37 23 1.39 13 1.45
16 0.165 0.451 0.320- 14 1.32 24 1.43 8 1.55
17 0.159 0.550 0.736- 19 1.35 9 1.45 25 1.47
18 0.845 0.450 0.736- 20 1.35 26 1.49 10 1.51
19 0.843 0.550 0.736- 17 1.35 11 1.51 27 1.53
20 0.161 0.450 0.736- 18 1.35 12 1.45 28 1.47
21 0.338 0.567 0.313- 23 1.36 29 1.41 13 1.49
22 0.664 0.434 0.312- 24 1.42 30 1.47 14 1.54
23 0.657 0.568 0.313- 31 1.35 21 1.36 15 1.39
24 0.330 0.433 0.313- 22 1.42 16 1.43 32 1.49
25 0.330 0.567 0.728- 33 1.40 27 1.43 17 1.47
26 0.668 0.433 0.728- 34 1.41 28 1.42 18 1.49
27 0.666 0.567 0.727- 35 1.38 25 1.43 19 1.53
28 0.334 0.433 0.728- 26 1.42 36 1.46 20 1.47
29 0.171 0.578 0.303- 21 1.41 31 1.51 37 1.58
30 0.827 0.423 0.303- 38 1.40 32 1.43 22 1.47
31 0.817 0.578 0.304- 23 1.35 29 1.51 39 1.52
32 0.161 0.420 0.303- 30 1.43 40 1.44 24 1.49
33 0.165 0.578 0.718- 25 1.40 35 1.42 41 1.50
34 0.834 0.424 0.718- 26 1.41 42 1.41 36 1.43
35 0.831 0.577 0.718- 27 1.38 33 1.42 43 1.46
36 0.165 0.419 0.718- 34 1.43 28 1.46 44 1.49
37 0.343 0.583 0.292- 39 1.36 45 1.38 29 1.58
38 0.663 0.418 0.292- 30 1.40 40 1.42 46 1.48
39 0.661 0.583 0.292- 37 1.36 47 1.45 31 1.52
40 0.329 0.419 0.292- 38 1.42 32 1.44 48 1.45
41 0.336 0.581 0.707- 43 1.41 49 1.42 33 1.50
42 0.668 0.422 0.708- 50 1.41 34 1.41 44 1.42
43 0.667 0.580 0.707- 51 1.40 41 1.41 35 1.46
44 0.342 0.416 0.708- 42 1.42 36 1.49 52 1.50
45 0.170 0.574 0.283- 37 1.38 53 1.39 47 1.42
46 0.841 0.421 0.282- 48 1.36 38 1.48 54 1.51
47 0.839 0.578 0.282- 45 1.42 39 1.45 55 1.49
48 0.160 0.422 0.282- 46 1.36 40 1.45 56 1.49
49 0.165 0.576 0.697- 51 1.41 41 1.42 57 1.45
50 0.831 0.425 0.697- 58 1.38 42 1.41 52 1.43
51 0.833 0.576 0.697- 43 1.40 49 1.41 59 1.49
52 0.160 0.420 0.697- 50 1.43 60 1.50 44 1.50
53 0.330 0.563 0.273- 45 1.39 55 1.43 61 1.44
54 0.671 0.434 0.272- 62 1.36 56 1.46 46 1.51
55 0.660 0.568 0.272- 53 1.43 47 1.49 63 1.51
56 0.329 0.434 0.272- 64 1.38 54 1.46 48 1.49
57 0.338 0.569 0.687- 59 1.35 49 1.45 65 1.47
58 0.672 0.435 0.688- 50 1.38 60 1.41 66 1.44
59 0.654 0.569 0.687- 57 1.35 51 1.49 67 1.50
60 0.345 0.432 0.687- 58 1.41 52 1.50 68 1.51
61 0.163 0.548 0.265- 63 1.42 69 1.43 53 1.44
62 0.831 0.451 0.265- 54 1.36 64 1.43 70 1.47
63 0.837 0.552 0.263- 61 1.42 55 1.51 71 1.52
64 0.166 0.450 0.264- 56 1.38 62 1.43 72 1.51
65 0.165 0.549 0.680- 67 1.42 57 1.47 73 1.48
66 0.837 0.452 0.680- 68 1.42 58 1.44 74 1.46
67 0.832 0.550 0.679- 65 1.42 75 1.47 59 1.50
68 0.169 0.450 0.679- 66 1.42 76 1.44 60 1.51
69 0.332 0.526 0.259- 71 1.43 61 1.43 77 1.50
70 0.666 0.475 0.260- 72 1.38 78 1.42 62 1.47
71 0.664 0.528 0.258- 69 1.43 63 1.52 78 1.60
72 0.341 0.475 0.260- 77 1.38 70 1.38 64 1.51
73 0.336 0.525 0.675- 75 1.39 79 1.48 65 1.48
74 0.665 0.474 0.674- 76 1.42 66 1.46 80 1.47
75 0.663 0.525 0.676- 73 1.39 80 1.46 67 1.47
76 0.333 0.474 0.675- 74 1.42 68 1.44 79 1.49
77 0.176 0.499 0.259- 72 1.38 78 1.42 69 1.50
78 0.842 0.500 0.259- 70 1.42 77 1.42 71 1.60
79 0.160 0.500 0.674- 80 1.39 73 1.48 76 1.49
80 0.833 0.500 0.674- 79 1.39 75 1.46 74 1.47
81 0.165 0.500 0.357- 82 1.41 88 1.44 85 1.46
82 0.834 0.500 0.356- 81 1.41 86 1.45 87 1.45
83 0.167 0.500 0.771- 84 1.42 92 1.42 89 1.43
84 0.835 0.500 0.771- 83 1.42 91 1.43 90 1.44
85 0.332 0.526 0.356- 93 1.41 87 1.43 81 1.46
86 0.660 0.474 0.356- 88 1.39 94 1.43 82 1.45
87 0.668 0.526 0.356- 85 1.43 82 1.45 95 1.48
88 0.333 0.475 0.356- 86 1.39 96 1.44 81 1.44
89 0.334 0.525 0.770- 91 1.42 83 1.43 97 1.45
90 0.666 0.475 0.771- 92 1.42 84 1.44 98 1.45
91 0.666 0.525 0.770- 89 1.42 99 1.43 84 1.43
92 0.334 0.475 0.770- 90 1.42 83 1.42 100 1.43
93 0.166 0.551 0.355- 95 1.41 85 1.41 101 1.49
94 0.831 0.450 0.353- 96 1.42 102 1.43 86 1.43
95 0.839 0.551 0.353- 93 1.41 103 1.46 87 1.48
96 0.165 0.450 0.353- 94 1.42 88 1.44 104 1.44
97 0.165 0.551 0.769- 99 1.42 105 1.44 89 1.45
98 0.835 0.450 0.768- 100 1.42 106 1.45 90 1.45
99 0.833 0.550 0.768- 97 1.42 107 1.43 91 1.43
100 0.168 0.450 0.768- 108 1.42 98 1.42 92 1.43
101 0.337 0.571 0.347- 93 1.49 109 1.50 103 1.50
102 0.663 0.427 0.348- 104 1.40 110 1.42 94 1.43
103 0.685 0.570 0.345- 95 1.46 111 1.50 101 1.50
104 0.334 0.427 0.348- 102 1.40 112 1.44 96 1.44
105 0.333 0.573 0.764- 107 1.41 113 1.43 97 1.44
106 0.666 0.426 0.764- 108 1.42 114 1.44 98 1.45
107 0.664 0.573 0.764- 105 1.41 99 1.43 115 1.43
108 0.333 0.427 0.764- 106 1.42 100 1.42 116 1.44
109 0.158 0.596 0.344- 117 1.44 111 1.48 101 1.50
110 0.828 0.406 0.343- 102 1.42 118 1.45 112 1.45
111 0.821 0.597 0.341- 119 1.17 109 1.48 103 1.50
112 0.168 0.405 0.343- 104 1.44 110 1.45 120 1.50
113 0.166 0.593 0.757- 115 1.42 105 1.43 121 1.45
114 0.834 0.405 0.758- 116 1.40 122 1.44 106 1.44
115 0.832 0.593 0.757- 113 1.42 107 1.43 123 1.44
116 0.163 0.405 0.758- 114 1.40 124 1.44 108 1.44
117 0.327 0.610 0.336- 109 1.44 125 1.49 119 1.50
118 0.667 0.387 0.335- 126 1.38 120 1.38 110 1.45
119 0.677 0.611 0.335- 111 1.17 117 1.50 127 1.50
120 0.343 0.386 0.335- 118 1.38 128 1.39 112 1.50
121 0.335 0.613 0.751- 123 1.41 129 1.42 113 1.45
122 0.666 0.388 0.751- 124 1.41 114 1.44 130 1.44
123 0.666 0.613 0.751- 121 1.41 115 1.44 131 1.45
124 0.334 0.388 0.750- 122 1.41 132 1.44 116 1.44
125 0.163 0.627 0.327- 127 1.37 133 1.43 117 1.49
126 0.834 0.372 0.327- 118 1.38 128 1.44 134 1.47
127 0.843 0.629 0.327- 125 1.37 135 1.44 119 1.50
128 0.172 0.372 0.327- 120 1.39 136 1.41 126 1.44
129 0.169 0.628 0.742- 131 1.42 137 1.42 121 1.42
130 0.833 0.372 0.742- 132 1.42 138 1.43 122 1.44
131 0.837 0.630 0.743- 129 1.42 139 1.44 123 1.45
132 0.166 0.372 0.742- 130 1.42 140 1.43 124 1.44
133 0.334 0.639 0.318- 135 1.41 141 1.42 125 1.43
134 0.663 0.359 0.318- 136 1.40 142 1.42 126 1.47
135 0.664 0.642 0.318- 133 1.41 127 1.44 143 1.44
136 0.334 0.359 0.318- 144 1.39 134 1.40 128 1.41
137 0.334 0.641 0.733- 139 1.42 129 1.42 145 1.45
138 0.664 0.359 0.733- 140 1.40 130 1.43 146 1.44
139 0.668 0.641 0.733- 147 1.40 137 1.42 131 1.44
140 0.335 0.359 0.733- 138 1.40 148 1.43 132 1.43
141 0.166 0.646 0.308- 149 1.42 133 1.42 143 1.43
142 0.832 0.351 0.308- 134 1.42 144 1.45 150 1.47
143 0.833 0.650 0.308- 141 1.43 151 1.44 135 1.44
144 0.172 0.352 0.308- 136 1.39 142 1.45 152 1.46
145 0.160 0.650 0.723- 147 1.40 153 1.44 137 1.45
146 0.834 0.351 0.723- 148 1.42 154 1.43 138 1.44
147 0.831 0.650 0.724- 145 1.40 139 1.40 155 1.43
148 0.167 0.352 0.723- 146 1.42 140 1.43 156 1.43
149 0.331 0.653 0.298- 151 1.42 157 1.42 141 1.42
150 0.662 0.347 0.297- 152 1.37 158 1.42 142 1.47
151 0.663 0.654 0.298- 149 1.42 143 1.44 159 1.45
152 0.340 0.347 0.298- 150 1.37 160 1.46 144 1.46
153 0.330 0.653 0.713- 155 1.42 145 1.44 161 1.45
154 0.667 0.345 0.713- 156 1.42 146 1.43 162 1.44
155 0.663 0.653 0.713- 153 1.42 147 1.43 163 1.47
156 0.335 0.348 0.713- 154 1.42 164 1.43 148 1.43
157 0.168 0.654 0.287- 149 1.42 159 1.42 165 1.45
158 0.828 0.347 0.287- 150 1.42 160 1.44 166 1.44
159 0.835 0.656 0.287- 157 1.42 167 1.45 151 1.45
160 0.166 0.347 0.287- 158 1.44 168 1.44 152 1.46
161 0.169 0.652 0.702- 169 1.42 163 1.42 153 1.45
162 0.836 0.347 0.702- 164 1.41 170 1.44 154 1.44
163 0.835 0.653 0.702- 161 1.42 171 1.43 155 1.47
164 0.168 0.348 0.702- 162 1.41 172 1.42 156 1.43
165 0.337 0.650 0.277- 167 1.40 157 1.45 173 1.45
166 0.660 0.351 0.277- 168 1.39 174 1.42 158 1.44
167 0.666 0.650 0.277- 165 1.40 175 1.43 159 1.45
168 0.334 0.351 0.277- 166 1.39 176 1.43 160 1.44
169 0.335 0.648 0.692- 171 1.42 161 1.42 177 1.43
170 0.666 0.351 0.692- 172 1.42 178 1.43 162 1.44
171 0.668 0.647 0.692- 169 1.42 163 1.43 179 1.45
172 0.333 0.352 0.692- 164 1.42 170 1.42 180 1.43
173 0.166 0.642 0.267- 175 1.42 181 1.44 165 1.45
174 0.827 0.359 0.267- 166 1.42 182 1.42 176 1.45
175 0.833 0.640 0.267- 173 1.42 167 1.43 183 1.43
176 0.166 0.358 0.267- 168 1.43 174 1.45 184 1.45
177 0.170 0.641 0.682- 185 1.40 179 1.42 169 1.43
178 0.834 0.360 0.682- 180 1.42 170 1.43 186 1.44
179 0.837 0.640 0.682- 177 1.42 187 1.45 171 1.45
180 0.167 0.360 0.682- 178 1.42 172 1.43 188 1.43
181 0.333 0.629 0.257- 183 1.42 173 1.44 189 1.44
182 0.665 0.372 0.258- 184 1.40 174 1.42 190 1.43
183 0.665 0.627 0.258- 181 1.42 191 1.43 175 1.43
184 0.337 0.372 0.258- 182 1.40 192 1.42 176 1.45
185 0.341 0.630 0.673- 187 1.36 177 1.40 193 1.47
186 0.663 0.372 0.673- 188 1.39 178 1.44 194 1.45
187 0.660 0.629 0.672- 185 1.36 179 1.45 195 1.52
188 0.337 0.371 0.673- 186 1.39 180 1.43 196 1.46
189 0.164 0.613 0.249- 191 1.41 181 1.44 197 1.45
190 0.835 0.388 0.249- 198 1.42 192 1.42 182 1.43
191 0.832 0.612 0.250- 189 1.41 183 1.43 199 1.43
192 0.169 0.387 0.249- 184 1.42 200 1.42 190 1.42
193 0.168 0.613 0.665- 201 1.28 185 1.47 195 1.49
194 0.829 0.388 0.664- 202 1.40 196 1.44 186 1.45
195 0.820 0.611 0.664- 203 1.27 193 1.49 187 1.52
196 0.167 0.388 0.664- 204 1.41 194 1.44 188 1.46
197 0.333 0.595 0.242- 199 1.42 205 1.44 189 1.45
198 0.668 0.405 0.242- 190 1.42 200 1.42 206 1.45
199 0.666 0.594 0.242- 197 1.42 191 1.43 207 1.44
200 0.334 0.404 0.242- 192 1.42 198 1.42 208 1.45
201 0.330 0.596 0.659- 193 1.28 203 1.44 209 1.55
202 0.663 0.406 0.657- 204 1.40 194 1.40 210 1.45
203 0.666 0.594 0.658- 195 1.27 201 1.44 211 1.51
204 0.335 0.406 0.658- 202 1.40 196 1.41 212 1.43
205 0.165 0.573 0.236- 207 1.40 197 1.44 213 1.44
206 0.837 0.427 0.236- 208 1.41 214 1.43 198 1.45
207 0.837 0.573 0.236- 205 1.40 199 1.44 215 1.45
208 0.167 0.427 0.236- 206 1.41 216 1.43 200 1.45
209 0.165 0.573 0.652- 211 1.38 217 1.43 201 1.55
210 0.834 0.426 0.651- 212 1.43 202 1.45 218 1.45
211 0.842 0.572 0.651- 209 1.38 219 1.41 203 1.51
212 0.168 0.428 0.652- 220 1.42 204 1.43 210 1.43
213 0.333 0.550 0.232- 221 1.41 215 1.42 205 1.44
214 0.668 0.451 0.233- 216 1.41 206 1.43 222 1.45
215 0.666 0.549 0.232- 213 1.42 223 1.43 207 1.45
216 0.336 0.450 0.232- 214 1.41 208 1.43 224 1.47
217 0.334 0.550 0.647- 225 1.42 219 1.43 209 1.43
218 0.664 0.449 0.646- 220 1.43 210 1.45 226 1.46
219 0.669 0.550 0.647- 211 1.41 217 1.43 227 1.43
220 0.333 0.451 0.648- 228 1.42 212 1.42 218 1.43
221 0.166 0.526 0.230- 213 1.41 223 1.41 229 1.45
222 0.833 0.475 0.230- 230 1.39 224 1.42 214 1.45
223 0.834 0.525 0.229- 221 1.41 215 1.43 230 1.43
224 0.165 0.475 0.229- 222 1.42 229 1.42 216 1.47
225 0.168 0.525 0.645- 231 1.42 227 1.42 217 1.42
226 0.836 0.474 0.644- 228 1.42 232 1.45 218 1.46
227 0.836 0.525 0.644- 225 1.42 219 1.43 232 1.44
228 0.167 0.475 0.645- 231 1.42 220 1.42 226 1.42
229 0.334 0.500 0.229- 224 1.42 230 1.42 221 1.45
230 0.668 0.500 0.229- 222 1.39 229 1.42 223 1.43
231 0.332 0.500 0.645- 228 1.42 225 1.42 232 1.42
232 0.664 0.500 0.643- 231 1.42 227 1.44 226 1.45
233 0.179 0.498 0.386- 240 1.33 234 1.48 237 1.52
234 0.832 0.500 0.386- 238 1.41 233 1.48 239 1.63
235 0.167 0.500 0.801- 244 1.41 236 1.42 241 1.42
236 0.833 0.500 0.801- 243 1.41 242 1.42 235 1.42
237 0.329 0.526 0.385- 245 1.32 239 1.35 233 1.52
238 0.664 0.475 0.385- 240 1.39 234 1.41 246 1.41
239 0.643 0.528 0.385- 247 1.34 237 1.35 234 1.63
240 0.337 0.474 0.385- 233 1.33 238 1.39 248 1.41
241 0.334 0.525 0.801- 249 1.42 235 1.42 243 1.42
242 0.667 0.475 0.800- 236 1.42 244 1.42 250 1.44
243 0.668 0.525 0.800- 236 1.41 251 1.41 241 1.42
244 0.333 0.475 0.800- 252 1.35 235 1.41 242 1.42
245 0.170 0.549 0.384- 237 1.32 247 1.45 253 1.46
246 0.831 0.451 0.384- 238 1.41 248 1.44 254 1.45
247 0.831 0.550 0.383- 239 1.34 255 1.42 245 1.45
248 0.169 0.450 0.384- 240 1.41 246 1.44 256 1.45
249 0.167 0.550 0.799- 257 1.41 251 1.41 241 1.42
250 0.837 0.450 0.798- 242 1.44 252 1.45 258 1.50
251 0.836 0.549 0.798- 259 1.37 243 1.41 249 1.41
252 0.177 0.451 0.799- 260 1.30 244 1.35 250 1.45
253 0.330 0.574 0.381- 261 1.43 255 1.43 245 1.46
254 0.666 0.426 0.381- 256 1.40 262 1.44 246 1.45
255 0.666 0.575 0.381- 247 1.42 253 1.43 263 1.44
256 0.337 0.425 0.381- 254 1.40 264 1.42 248 1.45
257 0.332 0.573 0.796- 249 1.41 259 1.46 265 1.58
258 0.641 0.425 0.796- 260 1.30 250 1.50 266 1.78
259 0.675 0.572 0.796- 251 1.37 257 1.46 267 1.49
260 0.340 0.430 0.796- 252 1.30 258 1.30 268 1.68
261 0.166 0.597 0.376- 263 1.41 269 1.42 253 1.43
262 0.835 0.403 0.376- 264 1.42 270 1.43 254 1.44
263 0.835 0.598 0.377- 261 1.41 271 1.42 255 1.44
264 0.169 0.402 0.377- 256 1.42 272 1.42 262 1.42
265 0.148 0.599 0.792- 267 1.34 273 1.38 257 1.58
266 0.759 0.392 0.791- 274 1.05 268 1.75 258 1.78
267 0.832 0.598 0.792- 265 1.34 275 1.38 259 1.49
268 0.155 0.401 0.792- 276 1.26 260 1.68 266 1.75
269 0.334 0.619 0.371- 271 1.42 277 1.42 261 1.42
270 0.666 0.381 0.371- 272 1.42 278 1.42 262 1.43
271 0.666 0.620 0.371- 269 1.42 263 1.42 279 1.43
272 0.334 0.380 0.372- 270 1.42 264 1.42 280 1.43
273 0.320 0.620 0.787- 265 1.38 281 1.42 275 1.47
274 0.626 0.379 0.786- 266 1.05 276 1.33 282 1.58
275 0.665 0.619 0.787- 267 1.38 273 1.47 283 1.49
276 0.321 0.384 0.786- 268 1.26 274 1.33 284 1.57
277 0.169 0.640 0.365- 269 1.42 279 1.43 285 1.45
278 0.833 0.360 0.365- 280 1.42 270 1.42 286 1.43
279 0.834 0.640 0.365- 287 1.42 277 1.43 271 1.43
280 0.166 0.360 0.365- 278 1.42 272 1.43 288 1.43
281 0.164 0.642 0.781- 283 1.39 289 1.41 273 1.42
282 0.805 0.358 0.778- 284 1.52 274 1.58 292 1.73 290 1.74
283 0.839 0.641 0.781- 281 1.39 291 1.41 275 1.49
284 0.155 0.359 0.781- 292 1.34 282 1.52 276 1.57
285 0.339 0.659 0.358- 287 1.40 293 1.40 277 1.45
286 0.666 0.341 0.358- 288 1.41 294 1.42 278 1.43
287 0.667 0.659 0.359- 295 1.37 285 1.40 279 1.42
288 0.336 0.341 0.359- 286 1.41 296 1.43 280 1.43
289 0.331 0.660 0.774- 281 1.41 297 1.42 291 1.46
290 0.585 0.333 0.771- 292 1.21 298 1.32 282 1.74 300 1.74
291 0.673 0.659 0.773- 283 1.41 299 1.42 289 1.46
292 0.420 0.347 0.777- 290 1.21 284 1.34 282 1.73 300 1.77
293 0.171 0.676 0.351- 285 1.40 295 1.45 301 1.45
294 0.832 0.324 0.351- 302 1.42 296 1.42 286 1.42
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530 0.667 0.294 0.797- 532 1.41 538 1.42 522 1.42
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543 0.666 0.738 0.366- 541 1.42 551 1.43 535 1.43
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551 0.833 0.753 0.357- 549 1.42 543 1.43 559 1.43
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555 0.834 0.753 0.772- 553 1.42 563 1.43 547 1.43
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557 0.334 0.766 0.348- 559 1.41 549 1.43 565 1.43
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559 0.666 0.766 0.348- 557 1.41 567 1.42 551 1.43
560 0.335 0.236 0.348- 558 1.37 552 1.42 568 1.51
561 0.333 0.764 0.763- 569 1.42 563 1.42 553 1.42
562 0.667 0.235 0.763- 564 1.42 554 1.43 570 1.43
563 0.666 0.765 0.763- 561 1.42 571 1.43 555 1.43
564 0.334 0.236 0.763- 562 1.42 556 1.42 572 1.43
565 0.166 0.776 0.338- 567 1.42 573 1.42 557 1.43
566 0.821 0.226 0.337- 574 1.22 568 1.47 558 1.49
567 0.833 0.775 0.338- 565 1.42 559 1.42 575 1.43
568 0.166 0.225 0.337- 576 1.23 566 1.47 560 1.51
569 0.167 0.774 0.753- 561 1.42 571 1.42 577 1.43
570 0.834 0.224 0.754- 572 1.42 562 1.43 578 1.43
571 0.834 0.776 0.754- 569 1.42 563 1.43 579 1.43
572 0.166 0.225 0.754- 570 1.42 564 1.43 580 1.43
573 0.333 0.784 0.328- 575 1.42 565 1.42 581 1.43
574 0.666 0.218 0.329- 566 1.22 576 1.47 582 1.54
575 0.666 0.784 0.328- 573 1.42 583 1.42 567 1.43
576 0.321 0.218 0.329- 568 1.23 574 1.47 584 1.52
577 0.335 0.783 0.743- 579 1.41 585 1.41 569 1.43
578 0.666 0.215 0.744- 580 1.41 586 1.43 570 1.43
579 0.666 0.784 0.744- 587 1.39 577 1.41 571 1.43
580 0.334 0.216 0.744- 578 1.41 588 1.43 572 1.43
581 0.166 0.790 0.318- 583 1.42 573 1.43 589 1.43
582 0.839 0.209 0.318- 584 1.36 590 1.42 574 1.54
583 0.833 0.790 0.318- 581 1.42 591 1.42 575 1.42
584 0.157 0.209 0.318- 582 1.36 592 1.45 576 1.52
585 0.168 0.790 0.734- 577 1.41 587 1.44 593 1.44
586 0.833 0.209 0.734- 588 1.42 594 1.43 578 1.43
587 0.829 0.790 0.734- 579 1.39 585 1.44 595 1.44
588 0.166 0.209 0.734- 596 1.41 586 1.42 580 1.43
589 0.334 0.795 0.308- 591 1.42 597 1.43 581 1.43
590 0.670 0.204 0.308- 598 1.42 582 1.42 592 1.44
591 0.667 0.794 0.308- 583 1.42 589 1.42 599 1.42
592 0.332 0.203 0.308- 600 1.42 590 1.44 584 1.45
593 0.336 0.794 0.723- 595 1.40 601 1.41 585 1.44
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595 0.665 0.794 0.723- 593 1.40 603 1.43 587 1.44
596 0.333 0.206 0.723- 604 1.40 594 1.41 588 1.41
597 0.167 0.797 0.298- 599 1.42 589 1.43 605 1.43
598 0.836 0.203 0.298- 600 1.41 606 1.41 590 1.42
599 0.834 0.795 0.298- 597 1.42 591 1.42 607 1.42
600 0.166 0.202 0.298- 608 1.39 598 1.41 592 1.42
601 0.167 0.796 0.713- 609 1.41 593 1.41 603 1.42
602 0.831 0.204 0.713- 610 1.43 594 1.43 604 1.45
603 0.834 0.796 0.713- 601 1.42 611 1.42 595 1.43
604 0.170 0.205 0.713- 596 1.40 612 1.41 602 1.45
605 0.334 0.796 0.287- 607 1.41 597 1.43 613 1.43
606 0.669 0.204 0.287- 598 1.41 608 1.45 614 1.48
607 0.666 0.796 0.287- 605 1.41 599 1.42 615 1.42
608 0.330 0.204 0.287- 600 1.39 606 1.45 616 1.47
609 0.330 0.797 0.702- 601 1.41 617 1.43 611 1.44
610 0.662 0.204 0.702- 612 1.38 618 1.42 602 1.43
611 0.667 0.797 0.702- 619 1.41 603 1.42 609 1.44
612 0.338 0.204 0.703- 610 1.38 604 1.41 620 1.44
613 0.167 0.794 0.277- 615 1.42 621 1.42 605 1.43
614 0.841 0.208 0.276- 622 1.33 616 1.37 606 1.48
615 0.834 0.794 0.277- 613 1.42 607 1.42 623 1.43
616 0.163 0.207 0.277- 614 1.37 624 1.40 608 1.47
617 0.160 0.795 0.692- 619 1.39 609 1.43 625 1.46
618 0.829 0.206 0.692- 626 1.40 610 1.42 620 1.44
619 0.834 0.795 0.692- 617 1.39 611 1.41 627 1.42
620 0.167 0.206 0.692- 628 1.43 612 1.44 618 1.44
621 0.334 0.790 0.266- 623 1.41 629 1.42 613 1.42
622 0.683 0.213 0.267- 630 1.31 614 1.33 624 1.52
623 0.666 0.790 0.266- 621 1.41 631 1.43 615 1.43
624 0.327 0.211 0.266- 632 1.36 616 1.40 622 1.52
625 0.334 0.790 0.682- 627 1.43 633 1.44 617 1.46
626 0.667 0.209 0.682- 618 1.40 628 1.42 634 1.42
627 0.669 0.788 0.682- 619 1.42 625 1.43 635 1.45
628 0.334 0.209 0.682- 626 1.42 620 1.43 636 1.43
629 0.167 0.783 0.256- 637 1.42 631 1.42 621 1.42
630 0.847 0.217 0.258- 622 1.31 632 1.34 638 1.55
631 0.834 0.783 0.256- 629 1.42 623 1.43 639 1.43
632 0.160 0.217 0.257- 630 1.34 624 1.36 640 1.51
633 0.168 0.783 0.671- 635 1.40 641 1.43 625 1.44
634 0.834 0.215 0.671- 626 1.42 636 1.43 642 1.44
635 0.839 0.782 0.672- 633 1.40 643 1.42 627 1.45
636 0.168 0.217 0.672- 634 1.43 628 1.43 644 1.43
637 0.336 0.776 0.247- 639 1.40 629 1.42 645 1.45
638 0.669 0.223 0.246- 646 1.45 640 1.48 630 1.55
639 0.666 0.775 0.246- 637 1.40 631 1.43 647 1.45
640 0.322 0.223 0.246- 648 1.39 638 1.48 632 1.51
641 0.334 0.776 0.661- 649 1.41 633 1.43 643 1.45
642 0.664 0.225 0.662- 644 1.39 634 1.44 650 1.45
643 0.674 0.774 0.662- 651 1.39 635 1.42 641 1.45
644 0.337 0.225 0.662- 642 1.39 636 1.43 652 1.44
645 0.168 0.765 0.237- 653 1.41 647 1.44 637 1.45
646 0.837 0.233 0.237- 648 1.38 654 1.45 638 1.45
647 0.829 0.765 0.237- 655 1.38 645 1.44 639 1.45
648 0.162 0.233 0.237- 646 1.38 640 1.39 656 1.44
649 0.164 0.766 0.652- 651 1.40 641 1.41 657 1.42
650 0.831 0.236 0.652- 658 1.40 652 1.45 642 1.45
651 0.836 0.765 0.652- 643 1.39 649 1.40 659 1.43
652 0.170 0.236 0.652- 660 1.40 644 1.44 650 1.45
653 0.336 0.753 0.228- 655 1.41 645 1.41 661 1.44
654 0.668 0.246 0.228- 656 1.43 662 1.43 646 1.45
655 0.667 0.753 0.228- 647 1.38 653 1.41 663 1.42
656 0.333 0.246 0.227- 664 1.43 654 1.43 648 1.44
657 0.330 0.753 0.643- 665 1.42 649 1.42 659 1.43
658 0.664 0.248 0.643- 660 1.39 650 1.40 666 1.45
659 0.665 0.753 0.643- 667 1.43 657 1.43 651 1.43
660 0.338 0.248 0.643- 658 1.39 652 1.40 668 1.46
661 0.167 0.738 0.219- 663 1.42 669 1.42 653 1.44
662 0.835 0.262 0.219- 664 1.42 670 1.43 654 1.43
663 0.833 0.738 0.219- 655 1.42 661 1.42 671 1.42
664 0.168 0.261 0.219- 662 1.42 656 1.43 672 1.44
665 0.165 0.739 0.634- 667 1.41 657 1.42 673 1.43
666 0.830 0.262 0.634- 674 1.32 668 1.44 658 1.45
667 0.833 0.739 0.634- 665 1.41 659 1.43 675 1.43
668 0.168 0.262 0.634- 676 1.38 666 1.44 660 1.46
669 0.333 0.723 0.211- 671 1.42 661 1.42 677 1.43
670 0.667 0.278 0.211- 672 1.40 678 1.43 662 1.43
671 0.665 0.722 0.211- 669 1.42 663 1.42 679 1.43
672 0.338 0.278 0.211- 670 1.40 680 1.43 664 1.44
673 0.332 0.722 0.626- 675 1.42 681 1.43 665 1.43
674 0.672 0.277 0.626- 666 1.32 676 1.43 682 1.43
675 0.666 0.722 0.626- 673 1.42 667 1.43 683 1.43
676 0.337 0.276 0.626- 668 1.38 674 1.43 684 1.46
677 0.164 0.706 0.203- 679 1.41 685 1.43 669 1.43
678 0.833 0.295 0.204- 686 1.41 670 1.43 680 1.45
679 0.833 0.705 0.203- 677 1.41 687 1.42 671 1.43
680 0.172 0.295 0.204- 688 1.39 672 1.43 678 1.45
681 0.165 0.705 0.619- 683 1.41 673 1.43 689 1.43
682 0.836 0.295 0.619- 684 1.41 690 1.42 674 1.43
683 0.834 0.705 0.619- 681 1.41 691 1.43 675 1.43
684 0.167 0.295 0.619- 682 1.41 692 1.41 676 1.46
685 0.332 0.687 0.196- 693 1.37 677 1.43 687 1.43
686 0.664 0.314 0.197- 694 1.40 688 1.41 678 1.41
687 0.667 0.686 0.197- 695 1.42 679 1.42 685 1.43
688 0.334 0.314 0.197- 680 1.39 696 1.40 686 1.41
689 0.333 0.686 0.612- 697 1.41 691 1.42 681 1.43
690 0.669 0.313 0.612- 698 1.42 682 1.42 692 1.43
691 0.667 0.686 0.612- 699 1.42 689 1.42 683 1.43
692 0.332 0.314 0.612- 684 1.41 690 1.43 700 1.45
693 0.172 0.667 0.191- 685 1.37 695 1.41 701 1.42
694 0.828 0.334 0.190- 686 1.40 702 1.44 696 1.45
695 0.840 0.666 0.190- 693 1.41 687 1.42 703 1.46
696 0.168 0.333 0.190- 688 1.40 704 1.44 694 1.45
697 0.168 0.666 0.606- 705 1.41 689 1.41 699 1.42
698 0.836 0.333 0.605- 700 1.38 690 1.42 706 1.49
699 0.836 0.666 0.605- 697 1.42 691 1.42 707 1.42
700 0.160 0.334 0.605- 698 1.38 692 1.45 708 1.52
701 0.334 0.645 0.185- 709 1.41 693 1.42 703 1.42
702 0.661 0.354 0.184- 704 1.36 694 1.44 710 1.44
703 0.668 0.644 0.185- 711 1.42 701 1.42 695 1.46
704 0.341 0.354 0.184- 712 1.30 702 1.36 696 1.44
705 0.333 0.645 0.600- 697 1.41 707 1.42 713 1.42
706 0.665 0.356 0.600- 714 1.30 708 1.44 698 1.49
707 0.666 0.645 0.600- 705 1.42 699 1.42 715 1.43
708 0.328 0.358 0.600- 716 1.31 706 1.44 700 1.52
709 0.171 0.623 0.181- 717 1.39 701 1.41 711 1.43
710 0.836 0.378 0.181- 702 1.44 712 1.52 718 1.75
711 0.837 0.622 0.180- 703 1.42 709 1.43 719 1.47
712 0.189 0.374 0.180- 704 1.30 710 1.52 720 1.58
713 0.164 0.623 0.595- 715 1.40 705 1.42 721 1.45
714 0.823 0.376 0.596- 706 1.30 716 1.47 722 1.51
715 0.836 0.622 0.595- 713 1.40 707 1.43 723 1.46
716 0.168 0.377 0.595- 708 1.31 724 1.43 714 1.47
717 0.332 0.600 0.177- 719 1.37 709 1.39 725 1.44
718 0.634 0.408 0.178- 726 1.25 720 1.34 710 1.75
719 0.652 0.599 0.176- 717 1.37 711 1.47 727 1.52
720 0.333 0.402 0.175- 728 1.23 718 1.34 712 1.58
721 0.331 0.599 0.591- 729 1.41 723 1.44 713 1.45
722 0.651 0.401 0.591- 724 1.33 714 1.51 730 1.58
723 0.669 0.598 0.591- 731 1.39 721 1.44 715 1.46
724 0.339 0.401 0.591- 722 1.33 732 1.43 716 1.43
725 0.170 0.575 0.173- 733 1.39 717 1.44 727 1.50
726 0.811 0.426 0.173- 718 1.25 734 1.35 728 1.55
727 0.821 0.572 0.173- 735 1.33 725 1.50 719 1.52
728 0.171 0.422 0.173- 720 1.23 736 1.49 726 1.55
729 0.163 0.575 0.588- 731 1.40 721 1.41 737 1.43
730 0.817 0.429 0.589- 738 1.24 732 1.57 722 1.58
731 0.833 0.575 0.588- 723 1.39 729 1.40 739 1.43
732 0.184 0.426 0.589- 740 1.36 724 1.43 730 1.57
733 0.335 0.552 0.171- 725 1.39 735 1.40 741 1.53
734 0.654 0.447 0.169- 726 1.35 736 1.36 742 1.64
735 0.662 0.550 0.171- 727 1.33 733 1.40 743 1.55
736 0.344 0.448 0.171- 734 1.36 728 1.49
737 0.331 0.550 0.586- 739 1.43 745 1.43 729 1.43
738 0.667 0.450 0.587- 730 1.24 740 1.39 746 1.53
739 0.666 0.550 0.586- 747 1.42 737 1.43 731 1.43
740 0.367 0.443 0.583- 732 1.36 738 1.39 748 1.81
741 0.168 0.524 0.169- 749 1.39 743 1.41 733 1.53
742 0.829 0.477 0.170- 750 1.27 734 1.64 744 1.72
743 0.839 0.523 0.168- 741 1.41 750 1.53 735 1.55
744 0.207 0.484 0.174- 749 1.07 742 1.72
745 0.164 0.525 0.585- 747 1.42 751 1.43 737 1.43
746 0.820 0.478 0.586- 752 1.29 738 1.53 748 1.53
747 0.832 0.525 0.585- 752 1.41 745 1.42 739 1.42
748 0.177 0.476 0.585- 751 1.34 746 1.53 740 1.81
749 0.334 0.500 0.170- 744 1.07 741 1.39 750 1.42
750 0.653 0.496 0.167- 742 1.27 749 1.42 743 1.53
751 0.334 0.500 0.585- 748 1.34 752 1.39 745 1.43
752 0.660 0.500 0.585- 746 1.29 751 1.39 747 1.41
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.2600000000
B/A-ratio = 11.4960093897
C/A-ratio = 27.6868544601
Lattice vectors:
A1 = ( 4.2600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 48.9730000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 117.9460000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 24606.4819
direct lattice vectors reciprocal lattice vectors
4.260000000 0.000000000 0.000000000 0.234741784 0.000000000 0.000000000
0.000000000 48.973000000 0.000000000 0.000000000 0.020419415 0.000000000
0.000000000 0.000000000117.946000000 0.000000000 0.000000000 0.008478456
length of vectors
4.260000000 48.973000000117.946000000 0.234741784 0.020419415 0.008478456
position of ions in fractional coordinates (direct lattice)
0.185593180 0.496063730 0.327076270
0.831253920 0.499818050 0.326211540
0.169035610 0.499988200 0.740285750
0.839561500 0.499844400 0.742233900
0.339247020 0.524595700 0.324033930
0.685591550 0.478472750 0.326202460
0.643806340 0.527560910 0.323545470
0.341769320 0.474352830 0.326345450
0.331249840 0.525697700 0.739503040
0.661939060 0.474124600 0.740289570
0.663279750 0.526853390 0.741683760
0.332513650 0.474798150 0.738802050
0.158255550 0.546654260 0.319427450
0.856229880 0.451377240 0.320760190
0.818219840 0.548468320 0.319023780
0.165239660 0.450855840 0.320312620
0.158909140 0.549518010 0.735616360
0.844908750 0.449630300 0.736145800
0.842558220 0.550071320 0.736233340
0.160842890 0.450317160 0.735616310
0.338314780 0.567380460 0.312833650
0.663514910 0.433958250 0.312429310
0.656935470 0.567991490 0.312723750
0.330066830 0.433219570 0.312645800
0.329674440 0.567205640 0.727598270
0.667946220 0.432785810 0.727763280
0.665777460 0.567354750 0.727490530
0.333745820 0.432905740 0.727666810
0.170957960 0.578035660 0.303468200
0.826546300 0.422537980 0.302515840
0.816991240 0.577995650 0.303799860
0.160537340 0.420394810 0.302987300
0.164747770 0.577938760 0.718357510
0.833928580 0.424460540 0.718031620
0.830888530 0.577372720 0.718297210
0.164609860 0.419401960 0.718478450
0.342612390 0.582761980 0.291788400
0.662507500 0.418029660 0.292415980
0.661228990 0.583042630 0.292389650
0.328602980 0.418552850 0.292470190
0.336353330 0.580920910 0.707288370
0.668046250 0.421586490 0.707730790
0.667371570 0.579859020 0.707432210
0.342071640 0.416003310 0.707664960
0.170020960 0.574234650 0.282577000
0.841137060 0.421012660 0.281698540
0.838872160 0.577817360 0.282135790
0.160170740 0.422004640 0.281842230
0.165082160 0.576126860 0.697178860
0.830584480 0.425273880 0.697448410
0.833093250 0.576340810 0.697283830
0.159623770 0.419761950 0.696872870
0.329997120 0.563398060 0.273306370
0.670625360 0.433613830 0.271765840
0.659576000 0.567937600 0.272104880
0.328768050 0.433572520 0.271843820
0.338347300 0.569113300 0.686965880
0.672124300 0.435388300 0.688120440
0.654351560 0.569333740 0.686820960
0.344791550 0.431689070 0.687228510
0.163086330 0.547764530 0.264902800
0.830870170 0.451268100 0.264982900
0.836706560 0.552053590 0.263155380
0.165611210 0.450168250 0.264461200
0.164551420 0.549080210 0.680094250
0.836784910 0.452194440 0.680043470
0.832309520 0.549629910 0.679486820
0.168549370 0.449852390 0.679047010
0.331948100 0.526225580 0.259354970
0.665600900 0.475288870 0.260436740
0.664166640 0.528174970 0.257712320
0.340664120 0.474860530 0.260211850
0.336219470 0.525383520 0.675354300
0.664678690 0.473580990 0.673999920
0.663340720 0.525266960 0.675593310
0.332922620 0.473732600 0.675190650
0.176081900 0.498866550 0.259006100
0.842074710 0.499617650 0.258785660
0.159569430 0.499760290 0.673581170
0.833117340 0.499851960 0.673788330
0.164845410 0.499922050 0.356599040
0.834274280 0.499679230 0.356445390
0.167144730 0.500111770 0.770610890
0.835448660 0.499995870 0.771276440
0.331603290 0.525857850 0.355830470
0.660335780 0.474309280 0.355768320
0.667564440 0.525511420 0.355644210
0.333401570 0.474541320 0.355783260
0.334240380 0.525391140 0.770347210
0.666374200 0.474635440 0.771049790
0.666492950 0.525229080 0.770313050
0.334215180 0.474984220 0.769917400
0.166006540 0.550724480 0.354627270
0.831378760 0.450322700 0.352504900
0.838948710 0.551006110 0.353043780
0.164540960 0.450195480 0.352719780
0.165311530 0.550887430 0.769045680
0.835433390 0.449704410 0.768457540
0.832624120 0.550139800 0.768130390
0.167860730 0.450242360 0.767653290
0.337115270 0.570960160 0.347452550
0.662501350 0.427075180 0.348401840
0.685052940 0.570173330 0.345386710
0.334224530 0.427077900 0.348348240
0.333404680 0.572702160 0.763599720
0.665639110 0.426256550 0.764241270
0.663776930 0.572777650 0.763595460
0.332987010 0.426777320 0.763872730
0.158417700 0.596300880 0.344441990
0.828479660 0.406240310 0.342546620
0.821100750 0.596819850 0.341451330
0.167672840 0.405353880 0.342822360
0.165739190 0.593213120 0.757424370
0.834395440 0.405403340 0.758092160
0.832429690 0.592972040 0.757278120
0.163407660 0.405301430 0.758123410
0.326661080 0.609942080 0.335531490
0.667353200 0.386862170 0.335361080
0.677379590 0.610808420 0.335244570
0.343145680 0.386101380 0.335170450
0.335441120 0.612974570 0.750671280
0.665611310 0.387723340 0.750523090
0.665997330 0.612675050 0.750571380
0.333635680 0.387948650 0.750444810
0.163387490 0.627066910 0.326929970
0.833965980 0.372450510 0.327313250
0.843193480 0.629279310 0.327069500
0.171590810 0.371627390 0.327107680
0.169230450 0.628450900 0.742430530
0.833019430 0.371837920 0.742246460
0.836538290 0.629859700 0.742686580
0.166172390 0.371811900 0.742277840
0.334023850 0.638984680 0.317682610
0.663020250 0.358750100 0.318082410
0.663754200 0.641739620 0.318162660
0.333689560 0.359169310 0.318095230
0.334407250 0.640682930 0.733274580
0.663741780 0.358856540 0.733218070
0.667511270 0.641024540 0.733233990
0.335162170 0.358994730 0.733254870
0.165685000 0.646299750 0.307700800
0.832111230 0.351370460 0.308178430
0.833388190 0.649655390 0.308124800
0.171718480 0.352292030 0.308266280
0.160003340 0.649550780 0.723414190
0.834019360 0.350894880 0.723203350
0.831289650 0.649630840 0.723563700
0.167420080 0.351975660 0.723201800
0.331260380 0.652552370 0.297589030
0.662153440 0.347229640 0.297489050
0.663229600 0.654275120 0.297759030
0.339787970 0.346900420 0.297712380
0.330431220 0.652658290 0.712917400
0.667029860 0.344900900 0.712940960
0.662554620 0.653343990 0.713165160
0.334739750 0.347981870 0.712843940
0.167510890 0.654098590 0.287150150
0.828465390 0.347410850 0.287024150
0.834558750 0.655751160 0.287130660
0.165731510 0.347496740 0.287054470
0.168830360 0.651920670 0.702132910
0.836263630 0.346700360 0.702366920
0.835173700 0.653352790 0.702389980
0.167698330 0.348019540 0.702361880
0.336510730 0.650345600 0.276634620
0.659534840 0.351071690 0.276590260
0.665635960 0.649992860 0.276728450
0.334024020 0.350922230 0.276566620
0.334817100 0.648386570 0.691779450
0.666414420 0.351193550 0.691970180
0.667921130 0.647062760 0.692215890
0.333282020 0.351671980 0.692059930
0.165659110 0.641534270 0.266677620
0.826616850 0.359471090 0.266804420
0.832858360 0.639898660 0.267097290
0.166048270 0.358118640 0.266527750
0.169969330 0.641416220 0.681615920
0.833575500 0.360175620 0.682130190
0.837387790 0.640237460 0.681904640
0.166657890 0.360074590 0.682161000
0.333261350 0.629120020 0.257392720
0.664928840 0.371918750 0.257654000
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0.332605160 0.206196650 0.723264170
0.166835220 0.796515780 0.297638810
0.836350020 0.202511800 0.297545730
0.833605630 0.795164140 0.297622290
0.166371270 0.202345580 0.297577930
0.167319710 0.795987430 0.712808020
0.831178260 0.204263700 0.712660150
0.834030970 0.796406920 0.712879380
0.170344650 0.204705050 0.712952380
0.334092960 0.796317530 0.287167160
0.669426650 0.204152950 0.287206640
0.666198230 0.796170240 0.287178630
0.329864910 0.204468990 0.287428520
0.329980230 0.796831930 0.702408420
0.662115470 0.203746800 0.702193180
0.667244880 0.796814730 0.702411380
0.337868740 0.204075700 0.702625090
0.166849330 0.794072680 0.276735560
0.841415820 0.207826870 0.276422550
0.833512570 0.794078160 0.276759980
0.162673030 0.207357900 0.276594320
0.160028900 0.795311200 0.691979450
0.828513190 0.205517720 0.691808610
0.834060900 0.794590720 0.692081490
0.167018570 0.205970620 0.692135350
0.334124000 0.790180420 0.266409180
0.682584490 0.212940700 0.266922380
0.665698310 0.790097120 0.266416360
0.326623390 0.211479620 0.266455310
0.333914710 0.790273250 0.681528090
0.666545840 0.208786730 0.681583240
0.668717190 0.788203620 0.681924110
0.334302220 0.209267080 0.681746910
0.167237130 0.783434000 0.256348580
0.846816590 0.217267920 0.257664810
0.833659660 0.782822710 0.256394170
0.159917900 0.216670920 0.256875390
0.167526700 0.783204670 0.671340160
0.833523280 0.215414710 0.671498200
0.838722680 0.782138730 0.671585430
0.167690520 0.216924530 0.671745170
0.336422780 0.775638190 0.246537900
0.669009300 0.222980330 0.246494640
0.665823600 0.775030800 0.246433990
0.321689320 0.223238340 0.245843590
0.334226950 0.776143630 0.661266860
0.663954800 0.224918990 0.661680050
0.674208410 0.773582250 0.661746280
0.336871910 0.224813410 0.661787910
0.167515940 0.765224630 0.236759710
0.837463560 0.233301100 0.236701770
0.828643040 0.764588350 0.236567000
0.162020270 0.233445560 0.236526030
0.164107400 0.766352240 0.651885800
0.830591840 0.236008470 0.651963890
0.835877320 0.765383010 0.652077060
0.169951020 0.235765240 0.652150520
0.336434970 0.753232630 0.227770510
0.667935960 0.246489070 0.227575200
0.666758670 0.752560200 0.227793530
0.332685170 0.245910330 0.227327250
0.330273210 0.753201270 0.642961430
0.663961640 0.247676680 0.642926060
0.664947290 0.752916730 0.643050470
0.338465480 0.247701590 0.643228780
0.166622180 0.738415780 0.219174610
0.834787140 0.261562700 0.219090700
0.832854090 0.738297960 0.219207050
0.167500700 0.261412730 0.219021640
0.164962640 0.738684430 0.634404620
0.829721780 0.262497310 0.634121830
0.832866530 0.738974230 0.634345810
0.168438140 0.262264610 0.634293990
0.332556110 0.722825070 0.210950450
0.666882110 0.277888640 0.211065080
0.665186410 0.722440430 0.211111760
0.338452170 0.277734680 0.210984600
0.332319350 0.722406780 0.626394070
0.671971210 0.276693820 0.626457670
0.666498470 0.722385090 0.626419750
0.337147400 0.276089520 0.626090220
0.163603430 0.705587600 0.203325980
0.832605940 0.295453050 0.203507640
0.832560950 0.705278680 0.203451720
0.171834300 0.295480590 0.203514810
0.164706280 0.705069910 0.618801000
0.835938610 0.294650860 0.618929390
0.834346710 0.705137100 0.618772650
0.166607310 0.294782890 0.618729090
0.332284070 0.686638200 0.196462020
0.663894970 0.314015980 0.196645350
0.667193070 0.686014000 0.196672860
0.334032060 0.313729590 0.196634480
0.333134520 0.685924190 0.611935790
0.668712820 0.313074970 0.611894050
0.667350480 0.686122330 0.611861450
0.332275670 0.313519900 0.611888160
0.171540670 0.666681940 0.190755170
0.828316060 0.333572310 0.190390820
0.839555630 0.666383800 0.190394450
0.167601730 0.333356380 0.190444200
0.167699490 0.665998900 0.605653690
0.835754260 0.332667600 0.605455280
0.835572510 0.666309290 0.605454640
0.160175940 0.333604980 0.605399220
0.334346590 0.644941310 0.185459270
0.660895100 0.354219060 0.184169870
0.668056250 0.644160500 0.184887890
0.340799750 0.353999590 0.184404550
0.333056040 0.644695260 0.600290980
0.664950010 0.355574620 0.599851290
0.666376050 0.645089690 0.599916290
0.328237700 0.357512810 0.599785050
0.170677560 0.622504260 0.180891030
0.836366120 0.377951370 0.180617290
0.836620940 0.622495720 0.179673520
0.188963480 0.374268190 0.179853290
0.164462190 0.622566130 0.595360960
0.822961370 0.375865120 0.595554480
0.835584580 0.622489650 0.595197950
0.167900560 0.377165660 0.594985740
0.332132960 0.599860310 0.176840740
0.633941780 0.408214070 0.177551300
0.651666660 0.598851390 0.175754860
0.332935680 0.401963470 0.175376850
0.331111740 0.598561120 0.591419770
0.651187690 0.400987730 0.591451120
0.668984690 0.598150040 0.591345300
0.339073090 0.400777380 0.591370760
0.170116900 0.575451840 0.173490430
0.810938500 0.425786220 0.173249940
0.821170980 0.572299610 0.173081090
0.170857230 0.421918220 0.172826160
0.163075570 0.574825720 0.588466960
0.817161460 0.429349370 0.589012980
0.833358500 0.574654710 0.588334060
0.183510760 0.426141540 0.589292320
0.334629040 0.551681260 0.171051590
0.653817940 0.446989030 0.168596010
0.662302220 0.549504330 0.170966150
0.344459380 0.448159990 0.171257100
0.331150250 0.549970790 0.586331990
0.667204920 0.450250570 0.586656170
0.665590760 0.550040630 0.585815980
0.367103990 0.443245970 0.583044820
0.167969370 0.524484370 0.168811550
0.829290150 0.476571600 0.169958780
0.838933090 0.522853270 0.167991980
0.207474890 0.483810220 0.174021280
0.164207580 0.524844890 0.584986870
0.820224590 0.478495700 0.586488000
0.831662130 0.524987130 0.584610360
0.177248470 0.475959010 0.585137780
0.334152280 0.500324240 0.170221890
0.652597520 0.496253820 0.167016720
0.333512160 0.499724310 0.584649850
0.659782460 0.500414680 0.584780830
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
577 577
578 578
579 579
580 580
581 581
582 582
583 583
584 584
585 585
586 586
587 587
588 588
589 589
590 590
591 591
592 592
593 593
594 594
595 595
596 596
597 597
598 598
599 599
600 600
601 601
602 602
603 603
604 604
605 605
606 606
607 607
608 608
609 609
610 610
611 611
612 612
613 613
614 614
615 615
616 616
617 617
618 618
619 619
620 620
621 621
622 622
623 623
624 624
625 625
626 626
627 627
628 628
629 629
630 630
631 631
632 632
633 633
634 634
635 635
636 636
637 637
638 638
639 639
640 640
641 641
642 642
643 643
644 644
645 645
646 646
647 647
648 648
649 649
650 650
651 651
652 652
653 653
654 654
655 655
656 656
657 657
658 658
659 659
660 660
661 661
662 662
663 663
664 664
665 665
666 666
667 667
668 668
669 669
670 670
671 671
672 672
673 673
674 674
675 675
676 676
677 677
678 678
679 679
680 680
681 681
682 682
683 683
684 684
685 685
686 686
687 687
688 688
689 689
690 690
691 691
692 692
693 693
694 694
695 695
696 696
697 697
698 698
699 699
700 700
701 701
702 702
703 703
704 704
705 705
706 706
707 707
708 708
709 709
710 710
711 711
712 712
713 713
714 714
715 715
716 716
717 717
718 718
719 719
720 720
721 721
722 722
723 723
724 724
725 725
726 726
727 727
728 728
729 729
730 730
731 731
732 732
733 733
734 734
735 735
736 736
737 737
738 738
739 739
740 740
741 741
742 742
743 743
744 744
745 745
746 746
747 747
748 748
749 749
750 750
751 751
752 752
----------------------------------------------------------------------------------------
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 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.078247 0.000000 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1884
number of dos NEDOS = 301 number of ions NIONS = 752
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1320 max aug-charges IRDMAX= 1824
dimension x,y,z NGX = 24 NGY = 240 NGZ = 588
dimension x,y,z NGXF= 48 NGYF= 480 NGZF= 1176
support grid NGXF= 48 NGYF= 480 NGZF= 1176
ions per type = 752
NGX,Y,Z is equivalent to a cutoff of 9.37, 8.15, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.73, 16.29, 16.58 a.u.
SYSTEM = MWCNT (VASP-4)
POSCAR = MWCNT (VASP-4)
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. 6.95 79.86192.34*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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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 = 2 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= -0.415E-27a.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
Ionic Valenz
ZVAL = 4.00
Atomic Wigner-Seitz radii
RWIGS = 0.77
virtual crystal weights
VCA = 1.00
NELECT = 3008.0000 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 = 0.13E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 32.72 220.81
Fermi-wavevector in a.u.,A,eV,Ry = 0.812489 1.535382 8.981732 0.660139
Thomas-Fermi vector in A = 1.922041
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
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| One of the lattice vectors is very long (>50 A), but AMIN is rather |
| large. This can spoil convergence since charge sloshing might occur |
| along the long lattice vector. If problems with convergence are |
| observed, try to decrease AMIN to a smaller value (e.g. 0.01). |
| Note: This warning only applies if the self-consistency cycle is |
| used. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 380
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 : 24606.48
direct lattice vectors reciprocal lattice vectors
4.260000000 0.000000000 0.000000000 0.234741784 0.000000000 0.000000000
0.000000000 48.973000000 0.000000000 0.000000000 0.020419415 0.000000000
0.000000000 0.000000000117.946000000 0.000000000 0.000000000 0.008478456
length of vectors
4.260000000 48.973000000117.946000000 0.234741784 0.020419415 0.008478456
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.07824726 0.00000000 0.00000000 0.667
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.33333333 0.00000000 0.00000000 0.667
position of ions in fractional coordinates (direct lattice)
0.18559318 0.49606373 0.32707627
0.83125392 0.49981805 0.32621154
0.16903561 0.49998820 0.74028575
0.83956150 0.49984440 0.74223390
0.33924702 0.52459570 0.32403393
0.68559155 0.47847275 0.32620246
0.64380634 0.52756091 0.32354547
0.34176932 0.47435283 0.32634545
0.33124984 0.52569770 0.73950304
0.66193906 0.47412460 0.74028957
0.66327975 0.52685339 0.74168376
0.33251365 0.47479815 0.73880205
0.15825555 0.54665426 0.31942745
0.85622988 0.45137724 0.32076019
0.81821984 0.54846832 0.31902378
0.16523966 0.45085584 0.32031262
0.15890914 0.54951801 0.73561636
0.84490875 0.44963030 0.73614580
0.84255822 0.55007132 0.73623334
0.16084289 0.45031716 0.73561631
0.33831478 0.56738046 0.31283365
0.66351491 0.43395825 0.31242931
0.65693547 0.56799149 0.31272375
0.33006683 0.43321957 0.31264580
0.32967444 0.56720564 0.72759827
0.66794622 0.43278581 0.72776328
0.66577746 0.56735475 0.72749053
0.33374582 0.43290574 0.72766681
0.17095796 0.57803566 0.30346820
0.82654630 0.42253798 0.30251584
0.81699124 0.57799565 0.30379986
0.16053734 0.42039481 0.30298730
0.16474777 0.57793876 0.71835751
0.83392858 0.42446054 0.71803162
0.83088853 0.57737272 0.71829721
0.16460986 0.41940196 0.71847845
0.34261239 0.58276198 0.29178840
0.66250750 0.41802966 0.29241598
0.66122899 0.58304263 0.29238965
0.32860298 0.41855285 0.29247019
0.33635333 0.58092091 0.70728837
0.66804625 0.42158649 0.70773079
0.66737157 0.57985902 0.70743221
0.34207164 0.41600331 0.70766496
0.17002096 0.57423465 0.28257700
0.84113706 0.42101266 0.28169854
0.83887216 0.57781736 0.28213579
0.16017074 0.42200464 0.28184223
0.16508216 0.57612686 0.69717886
0.83058448 0.42527388 0.69744841
0.83309325 0.57634081 0.69728383
0.15962377 0.41976195 0.69687287
0.32999712 0.56339806 0.27330637
0.67062536 0.43361383 0.27176584
0.65957600 0.56793760 0.27210488
0.32876805 0.43357252 0.27184382
0.33834730 0.56911330 0.68696588
0.67212430 0.43538830 0.68812044
0.65435156 0.56933374 0.68682096
0.34479155 0.43168907 0.68722851
0.16308633 0.54776453 0.26490280
0.83087017 0.45126810 0.26498290
0.83670656 0.55205359 0.26315538
0.16561121 0.45016825 0.26446120
0.16455142 0.54908021 0.68009425
0.83678491 0.45219444 0.68004347
0.83230952 0.54962991 0.67948682
0.16854937 0.44985239 0.67904701
0.33194810 0.52622558 0.25935497
0.66560090 0.47528887 0.26043674
0.66416664 0.52817497 0.25771232
0.34066412 0.47486053 0.26021185
0.33621947 0.52538352 0.67535430
0.66467869 0.47358099 0.67399992
0.66334072 0.52526696 0.67559331
0.33292262 0.47373260 0.67519065
0.17608190 0.49886655 0.25900610
0.84207471 0.49961765 0.25878566
0.15956943 0.49976029 0.67358117
0.83311734 0.49985196 0.67378833
0.16484541 0.49992205 0.35659904
0.83427428 0.49967923 0.35644539
0.16714473 0.50011177 0.77061089
0.83544866 0.49999587 0.77127644
0.33160329 0.52585785 0.35583047
0.66033578 0.47430928 0.35576832
0.66756444 0.52551142 0.35564421
0.33340157 0.47454132 0.35578326
0.33424038 0.52539114 0.77034721
0.66637420 0.47463544 0.77104979
0.66649295 0.52522908 0.77031305
0.33421518 0.47498422 0.76991740
0.16600654 0.55072448 0.35462727
0.83137876 0.45032270 0.35250490
0.83894871 0.55100611 0.35304378
0.16454096 0.45019548 0.35271978
0.16531153 0.55088743 0.76904568
0.83543339 0.44970441 0.76845754
0.83262412 0.55013980 0.76813039
0.16786073 0.45024236 0.76765329
0.33711527 0.57096016 0.34745255
0.66250135 0.42707518 0.34840184
0.68505294 0.57017333 0.34538671
0.33422453 0.42707790 0.34834824
0.33340468 0.57270216 0.76359972
0.66563911 0.42625655 0.76424127
0.66377693 0.57277765 0.76359546
0.33298701 0.42677732 0.76387273
0.15841770 0.59630088 0.34444199
0.82847966 0.40624031 0.34254662
0.82110075 0.59681985 0.34145133
0.16767284 0.40535388 0.34282236
0.16573919 0.59321312 0.75742437
0.83439544 0.40540334 0.75809216
0.83242969 0.59297204 0.75727812
0.16340766 0.40530143 0.75812341
0.32666108 0.60994208 0.33553149
0.66735320 0.38686217 0.33536108
0.67737959 0.61080842 0.33524457
0.34314568 0.38610138 0.33517045
0.33544112 0.61297457 0.75067128
0.66561131 0.38772334 0.75052309
0.66599733 0.61267505 0.75057138
0.33363568 0.38794865 0.75044481
0.16338749 0.62706691 0.32692997
0.83396598 0.37245051 0.32731325
0.84319348 0.62927931 0.32706950
0.17159081 0.37162739 0.32710768
0.16923045 0.62845090 0.74243053
0.83301943 0.37183792 0.74224646
0.83653829 0.62985970 0.74268658
0.16617239 0.37181190 0.74227784
0.33402385 0.63898468 0.31768261
0.66302025 0.35875010 0.31808241
0.66375420 0.64173962 0.31816266
0.33368956 0.35916931 0.31809523
0.33440725 0.64068293 0.73327458
0.66374178 0.35885654 0.73321807
0.66751127 0.64102454 0.73323399
0.33516217 0.35899473 0.73325487
0.16568500 0.64629975 0.30770080
0.83211123 0.35137046 0.30817843
0.83338819 0.64965539 0.30812480
0.17171848 0.35229203 0.30826628
0.16000334 0.64955078 0.72341419
0.83401936 0.35089488 0.72320335
0.83128965 0.64963084 0.72356370
0.16742008 0.35197566 0.72320180
0.33126038 0.65255237 0.29758903
0.66215344 0.34722964 0.29748905
0.66322960 0.65427512 0.29775903
0.33978797 0.34690042 0.29771238
0.33043122 0.65265829 0.71291740
0.66702986 0.34490090 0.71294096
0.66255462 0.65334399 0.71316516
0.33473975 0.34798187 0.71284394
0.16751089 0.65409859 0.28715015
0.82846539 0.34741085 0.28702415
0.83455875 0.65575116 0.28713066
0.16573151 0.34749674 0.28705447
0.16883036 0.65192067 0.70213291
0.83626363 0.34670036 0.70236692
0.83517370 0.65335279 0.70238998
0.16769833 0.34801954 0.70236188
0.33651073 0.65034560 0.27663462
0.65953484 0.35107169 0.27659026
0.66563596 0.64999286 0.27672845
0.33402402 0.35092223 0.27656662
0.33481710 0.64838657 0.69177945
0.66641442 0.35119355 0.69197018
0.66792113 0.64706276 0.69221589
0.33328202 0.35167198 0.69205993
0.16565911 0.64153427 0.26667762
0.82661685 0.35947109 0.26680442
0.83285836 0.63989866 0.26709729
0.16604827 0.35811864 0.26652775
0.16996933 0.64141622 0.68161592
0.83357550 0.36017562 0.68213019
0.83738779 0.64023746 0.68190464
0.16665789 0.36007459 0.68216100
0.33326135 0.62912002 0.25739272
0.66492884 0.37191875 0.25765400
0.66528594 0.62715344 0.25796774
0.33700630 0.37208846 0.25758539
0.34053360 0.62990925 0.67266397
0.66332006 0.37158218 0.67270062
0.66003657 0.62922466 0.67245438
0.33706414 0.37105586 0.67278642
0.16402291 0.61283013 0.24924262
0.83513135 0.38767482 0.24946718
0.83232075 0.61176415 0.24963723
0.16885034 0.38749579 0.24942955
0.16807024 0.61259351 0.66458283
0.82871839 0.38788344 0.66431870
0.82018695 0.61075818 0.66383386
0.16663481 0.38756427 0.66449248
0.33334070 0.59466972 0.24176803
0.66778937 0.40506436 0.24195473
0.66610062 0.59353097 0.24233813
0.33383982 0.40443635 0.24172183
0.32957879 0.59555110 0.65870522
0.66312437 0.40564970 0.65716639
0.66631461 0.59404516 0.65773972
0.33490382 0.40593905 0.65760859
0.16487779 0.57335953 0.23602545
0.83684292 0.42701634 0.23642377
0.83675300 0.57322680 0.23594860
0.16732513 0.42705040 0.23649363
0.16535077 0.57251083 0.65188260
0.83437433 0.42632174 0.65094115
0.84159393 0.57213997 0.65126274
0.16795162 0.42755881 0.65215346
0.33270836 0.54959840 0.23224592
0.66761833 0.45051438 0.23259790
0.66608640 0.54938768 0.23211025
0.33608598 0.45022467 0.23231640
0.33440253 0.54977589 0.64724137
0.66394924 0.44891100 0.64591016
0.66946400 0.55025885 0.64650265
0.33274082 0.45052905 0.64790074
0.16553375 0.52557823 0.22958861
0.83262448 0.47529037 0.22960736
0.83404816 0.52504569 0.22943015
0.16451933 0.47489810 0.22881323
0.16751690 0.52504302 0.64523798
0.83576683 0.47435781 0.64389295
0.83551490 0.52527079 0.64442290
0.16734047 0.47494045 0.64544329
0.33415262 0.49986301 0.22894350
0.66782619 0.49965764 0.22873381
0.33222970 0.49996612 0.64472500
0.66444412 0.49994396 0.64341462
0.17883554 0.49777212 0.38615765
0.83204172 0.49980822 0.38603632
0.16658370 0.49989517 0.80104211
0.83326601 0.49988802 0.80067056
0.32868632 0.52577599 0.38495828
0.66399832 0.47515082 0.38544437
0.64313664 0.52845045 0.38457389
0.33738907 0.47433945 0.38547075
0.33440887 0.52502454 0.80078980
0.66717298 0.47488771 0.80006291
0.66824730 0.52474365 0.80017045
0.33328346 0.47509414 0.80040421
0.17038010 0.54865446 0.38364469
0.83060672 0.45062276 0.38385876
0.83063847 0.55034562 0.38335117
0.16906433 0.44994130 0.38373364
0.16704611 0.54960154 0.79881425
0.83728077 0.44978190 0.79830352
0.83632829 0.54918019 0.79847161
0.17720704 0.45142447 0.79857972
0.33025939 0.57399365 0.38056008
0.66578440 0.42579697 0.38076667
0.66645171 0.57481684 0.38096718
0.33669417 0.42525200 0.38066857
0.33194756 0.57340282 0.79579505
0.64078829 0.42515401 0.79590272
0.67476215 0.57240772 0.79552939
0.34024749 0.43008239 0.79563966
0.16615194 0.59711790 0.37608196
0.83488067 0.40301209 0.37613867
0.83541484 0.59800568 0.37662125
0.16866485 0.40236303 0.37650384
0.14752104 0.59947841 0.79165051
0.75891786 0.39211278 0.79133869
0.83234008 0.59809470 0.79186532
0.15545964 0.40149391 0.79156945
0.33382206 0.61881882 0.37082780
0.66642383 0.38074040 0.37117829
0.66565971 0.61979758 0.37149780
0.33398566 0.37992647 0.37171550
0.32049048 0.62049246 0.78695193
0.62638717 0.37924623 0.78603035
0.66536142 0.61947404 0.78723064
0.32092601 0.38434115 0.78632234
0.16905103 0.63963862 0.36496950
0.83275996 0.35993316 0.36530288
0.83435202 0.64025549 0.36538129
0.16593907 0.35952910 0.36549923
0.16402311 0.64159124 0.78096487
0.80499767 0.35766656 0.77847700
0.83891694 0.64112223 0.78087491
0.15473783 0.35867547 0.78111688
0.33943075 0.65932917 0.35822611
0.66624287 0.34108003 0.35827917
0.66738198 0.65925398 0.35853298
0.33583318 0.34062577 0.35852356
0.33136056 0.66025657 0.77411319
0.58522157 0.33311819 0.77139271
0.67318222 0.65854369 0.77349340
0.41997700 0.34706883 0.77735428
0.17133000 0.67587745 0.35070074
0.83249713 0.32397045 0.35058782
0.83025700 0.67521547 0.35095940
0.16620110 0.32323389 0.35091538
0.16079091 0.67650977 0.76623065
0.84749073 0.32438086 0.76662623
0.84083832 0.67500744 0.76563944
0.19449285 0.32844419 0.76743006
0.33907452 0.69103933 0.34200667
0.66620830 0.30936630 0.34214288
0.66611620 0.69065094 0.34223222
0.33386649 0.30934752 0.34214049
0.33722744 0.69250857 0.75729995
0.68756800 0.30916852 0.75736014
0.67938152 0.69064801 0.75655298
0.37134856 0.31054534 0.75805578
0.16821263 0.70225407 0.33271141
0.83234774 0.29792737 0.33284050
0.83747237 0.70268159 0.33323326
0.16627907 0.29858248 0.33271320
0.16368223 0.70059929 0.74774954
0.84040422 0.29835597 0.74771145
0.83907046 0.70180362 0.74811143
0.19805805 0.29874198 0.74812787
0.32615392 0.71302817 0.32238507
0.66594216 0.28756512 0.32329792
0.64903764 0.71417664 0.32244591
0.33315666 0.28846107 0.32314850
0.32760934 0.70944420 0.73798977
0.66788857 0.28685624 0.73807322
0.66979319 0.71311196 0.73893714
0.35169140 0.28722108 0.73872361
0.19681209 0.71620395 0.31509848
0.83481715 0.28020198 0.31325153
0.82639275 0.71821089 0.31405807
0.16739039 0.28133441 0.31316430
0.15806060 0.72051018 0.72832871
0.83306198 0.27987743 0.72817732
0.83569675 0.72106436 0.72869681
0.17297735 0.27925447 0.72850462
0.33959535 0.72367108 0.30269405
0.66712064 0.27486116 0.30298281
0.64906257 0.72526015 0.30205126
0.33350582 0.27689804 0.30292957
0.32786532 0.72415664 0.71819373
0.66837064 0.27571254 0.71805931
0.66472101 0.72404493 0.71836450
0.34032470 0.27604536 0.71817716
0.16622263 0.72423788 0.29246802
0.83544023 0.27454615 0.29247091
0.83289469 0.72559824 0.29233942
0.16989131 0.27560296 0.29258947
0.16357730 0.72518317 0.70769591
0.83630956 0.27561450 0.70760438
0.83353703 0.72508711 0.70767104
0.17279886 0.27613580 0.70784181
0.33300471 0.72312203 0.28195636
0.66019830 0.27594462 0.28206318
0.66635527 0.72393437 0.28188151
0.33750795 0.27582526 0.28242089
0.33308879 0.72241116 0.69712112
0.66208598 0.27680203 0.69684633
0.66752518 0.72299173 0.69713762
0.33191337 0.27750857 0.69734478
0.16497906 0.71948133 0.27164174
0.81534308 0.28137172 0.27068830
0.83328913 0.71996775 0.27153824
0.16226188 0.28030893 0.27101998
0.16853099 0.71803874 0.68686285
0.83293183 0.28148195 0.68670869
0.83583943 0.71816221 0.68684813
0.16570982 0.28149523 0.68709176
0.33114215 0.71212855 0.26163744
0.66126098 0.28791639 0.26202331
0.66753698 0.71206081 0.26160994
0.33173019 0.28790645 0.26221556
0.33749706 0.71238238 0.67656027
0.66984171 0.28753762 0.67663308
0.66726885 0.71263156 0.67654108
0.33638268 0.28767944 0.67676682
0.16286211 0.70312122 0.25181837
0.82733599 0.29768696 0.25239489
0.84057755 0.70255354 0.25168084
0.16251728 0.29763170 0.25239477
0.17145322 0.70356193 0.66672276
0.83443358 0.29717966 0.66710490
0.83615347 0.70348751 0.66666759
0.16562327 0.29610194 0.66688926
0.32807989 0.69041557 0.24318700
0.66347792 0.30888772 0.24289992
0.67206652 0.69031677 0.24271832
0.34630177 0.30817426 0.24239156
0.33801394 0.69136791 0.65764027
0.66724428 0.30956784 0.65803980
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position of ions in cartesian coordinates (Angst):
0.79062695 24.29372905 38.57733774
3.54114170 24.47758936 38.47534630
0.72009170 24.48592212 87.31374307
3.57653199 24.47887980 87.54351957
1.44519231 25.69102522 38.21850591
2.92062000 23.43224599 38.47427535
2.74261501 25.83624045 38.16089400
1.45593730 23.23048114 38.49114045
1.41112432 25.74499346 87.22142556
2.81986040 23.21930404 87.31419362
2.82557174 25.80159107 87.47863276
1.41650815 23.25228980 87.13874659
0.67416864 26.77129907 37.67519002
3.64753929 22.10529757 37.83238137
3.48561652 26.86013904 37.62757876
0.70392095 22.07976305 37.77959228
0.67695294 26.91154550 86.76300720
3.59931128 22.01974468 86.82545253
3.58929802 26.93864275 86.83577752
0.68519071 22.05338228 86.76300130
1.44122096 27.78632327 36.89747768
2.82657352 21.25223738 36.84978740
2.79854510 27.81624724 36.88451542
1.40608470 21.21606200 36.87532153
1.40441311 27.77776181 85.81730555
2.84545090 21.19481947 85.83676782
2.83621198 27.78506417 85.80459805
1.42175719 21.20069281 85.82538957
0.72828091 28.30814038 35.79286032
3.52108724 20.69295249 35.68053326
3.48038268 28.30618097 35.83197829
0.68388907 20.58799503 35.73614009
0.70182550 28.30339489 84.72739487
3.55253575 20.78710603 84.68895745
3.53958514 28.27567422 84.72028273
0.70123800 20.53937219 84.74165926
1.45952878 28.53960245 34.41527463
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1.43286519 28.44943973 83.42183409
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0.72428929 28.12199351 33.32882684
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3.53828988 20.82693773 82.26125017
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0.67999726 20.55700198 82.19336753
1.40578773 27.59129319 32.23539312
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2.80979376 27.81360808 32.09368218
1.40055189 21.23334702 32.06289119
1.44135950 27.87118564 81.02487768
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0.70098905 26.89010512 80.21439641
3.56470372 22.14531831 80.20840711
3.54563856 26.91702558 80.14275247
0.71802032 22.03062110 80.09087864
1.41409891 25.77084533 30.58988129
2.83545983 23.27632183 30.71747174
2.82934989 25.86631281 30.39613729
1.45122915 23.25534474 30.69094686
1.43229494 25.72960712 79.65533827
2.83153122 23.19268182 79.49559456
2.82583147 25.72389883 79.68352854
1.41825036 23.20010662 79.63603640
0.75010889 24.43099155 30.54873347
3.58723826 24.46777517 30.52273345
0.67976577 24.47476068 79.44620468
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1.41682071 34.52547674 44.96017189
2.83514255 14.40073935 45.03627065
2.84240172 34.51263063 44.94320182
1.42282803 14.40588984 45.01255996
1.42163084 34.55148630 93.96105815
2.84029319 14.42058223 93.95313453
2.83821409 34.54767081 93.95721428
1.42669756 14.42431594 93.95367473
0.70455565 35.38351847 44.07478075
3.56341102 13.50757419 44.16202895
3.55287668 35.38908131 44.08040913
0.72661768 13.54001145 44.13412646
0.70562661 35.40969650 93.07349091
3.55044094 13.58476641 93.05787721
3.54998567 35.40235593 93.06647902
0.71300250 13.59963167 93.04849225
1.41736641 36.15447151 43.11132234
2.84707711 12.76551178 43.16229034
2.83765595 36.16084045 43.11764660
1.44582756 12.76132312 43.16834215
1.41807694 36.17282072 92.10093296
2.84079991 12.78077765 92.12606253
2.83782422 36.20095375 92.12087645
1.42185811 12.83848792 92.08384022
0.70974948 36.86903901 42.10865396
3.55458076 12.11820969 42.09765785
3.54992015 36.89766617 42.12748168
0.72416268 12.12123524 42.09812963
0.71054572 36.82788112 91.05817591
3.55430033 12.11738547 91.08298585
3.55236429 36.87710535 91.08502868
0.71239303 12.15810799 91.05835637
1.42313019 37.49624014 41.04576706
2.80099209 11.58640160 40.97053521
2.83689188 37.49399179 41.04594398
1.42789717 11.56641767 40.99955818
1.41986874 37.40727921 89.97220935
2.83995656 11.51275110 90.00409959
2.83656837 37.48234552 90.00945787
1.42205820 11.54878201 89.98641004
0.70862514 37.98362139 39.91248174
3.49826650 11.05702404 39.76035027
3.54971904 37.96008742 39.90439537
0.70601304 11.02559023 39.78825394
0.71343447 37.92284688 88.85469105
3.55224156 10.98988793 88.88095644
3.55182092 37.98200577 88.88249210
0.70822726 10.99987744 88.87651342
1.41861331 38.37933302 38.74283839
2.83564540 10.68471415 38.80117920
2.83843711 38.37213497 38.73998645
1.36768484 10.67002274 38.81787563
1.42918297 38.36079430 87.69241224
2.83666188 10.54412442 87.72198484
2.83519431 38.38254027 87.71457901
1.42193944 10.55657531 87.71962828
0.70570636 38.70509603 37.55209803
3.57543163 10.25264741 37.52330977
3.54841688 38.67856344 37.54615356
0.67055373 10.25720435 37.53662942
0.71361352 38.67734793 86.52327841
3.54659245 10.24435285 86.52014577
3.53311573 38.66675605 86.54795508
0.70789885 10.24313146 86.52183593
1.42238363 38.94401669 36.33854692
2.85450442 10.00008924 36.32130676
2.84080477 38.86895577 36.33232055
1.41528515 9.94331876 36.32945211
1.42930276 38.90178678 85.28895229
2.83005181 10.07473144 85.29968184
2.83123992 38.89272776 85.30619600
1.41689798 10.09806854 85.30611579
0.71071804 39.00776729 35.10530708
3.56285109 9.91761038 35.09432867
3.55115998 38.94157343 35.10335862
0.70874161 9.90947009 35.09812653
0.71278196 38.98189241 84.07285473
3.54081939 10.00340618 84.05541405
3.55297193 39.00243609 84.08127135
0.72566821 10.02502041 84.08988141
1.42323601 38.99805840 33.87021785
2.85175753 9.99798242 33.87487436
2.83800446 38.99084516 33.87157069
1.40522452 10.01345985 33.90104422
1.40571578 39.02325011 82.84626351
2.82061190 9.97809204 82.82087681
2.84246319 39.02240777 82.84661263
1.43932083 9.99419926 82.87181887
0.71077815 38.88812136 32.63985236
3.58443139 10.17790530 32.60293408
3.55076355 38.88838973 32.64273260
0.69298711 10.15493844 32.62319367
0.68172311 38.94877540 81.61620821
3.52946619 10.06481930 81.59605832
3.55309943 38.91349133 81.62824342
0.71149911 10.08699917 81.63459599
1.42336824 38.69750571 31.42189714
2.90780993 10.42834490 31.48242703
2.83587480 38.69342626 31.42274400
1.39141564 10.35679143 31.42733799
1.42247666 38.70205187 80.38351210
2.83948528 10.22491253 80.39001683
2.84873523 38.60069588 80.43022108
1.42412746 10.24843671 80.40932105
0.71243017 38.36711328 30.23528962
3.60743867 10.64026185 30.39053368
3.55139015 38.33717658 30.24066677
0.68125025 10.61102497 30.29742475
0.71366374 38.35588230 79.18188651
3.55080917 10.54950459 79.20052670
3.57295862 38.30368002 79.21081513
0.71436162 10.62344501 79.22965582
1.43316104 37.98532908 29.07815915
2.84997962 10.92001570 29.07305681
2.83640854 37.95558337 29.06590338
1.37039650 10.93265122 28.99626807
1.42380681 38.01008199 77.99378107
2.82844745 11.01495770 78.04251518
2.87212783 37.88464353 78.05032674
1.43507434 11.00978713 78.05523683
0.71361790 37.47534580 27.92486076
3.56759477 11.42545477 27.91802696
3.53001935 37.44418526 27.90213138
0.69020635 11.43252941 27.89729913
0.69909752 37.53056825 76.88732257
3.53832124 11.55804280 76.89653297
3.56083738 37.48310215 76.90988092
0.72399135 11.54613110 76.91854523
1.43321297 36.88806159 26.86462057
2.84540719 12.07130923 26.84158454
2.84039193 36.85513067 26.86733569
1.41723882 12.04296659 26.81233983
1.40696387 36.88652580 75.83472882
2.82847659 12.12947005 75.83055707
2.83267546 36.87259102 75.84523073
1.44186294 12.13068997 75.86626169
0.70981049 36.16243599 25.85076855
3.55619322 12.80951011 25.84087170
3.54795842 36.15666600 25.85459472
0.71355298 12.80216563 25.83272635
0.70274085 36.17559259 74.82548731
3.53461478 12.85528076 74.79213336
3.54801142 36.18978497 74.81855091
0.71754648 12.84388475 74.81243894
1.41668903 35.39891215 24.88076178
2.84091779 13.60904037 24.89428193
2.83369411 35.38007518 24.89978764
1.44180624 13.60150048 24.88478963
1.41568043 35.37842724 73.88067498
2.86259735 13.55052645 73.88817635
2.83928348 35.37736501 73.88370383
1.43624792 13.52093206 73.84483709
0.69695061 34.55474153 23.98148604
3.54690130 14.46922222 24.00291211
3.54670965 34.53961280 23.99631657
0.73201412 14.47057093 24.00375778
0.70164875 34.52938870 72.98510275
3.56109848 14.42993657 73.00024583
3.55431698 34.53267920 72.98175898
0.70974714 14.43640247 72.97662125
1.41553014 33.62673257 23.17190941
2.82819257 15.37830459 23.19353245
2.84224248 33.59616362 23.19677715
1.42297658 15.36427921 23.19225038
1.41915306 33.59176536 72.17537869
2.84871661 15.33222051 72.17045562
2.84291304 33.60146887 72.16661058
1.41549435 15.35401006 72.16976092
0.73076325 32.64941465 22.49880928
3.52862642 16.33603674 22.45583566
3.57650698 32.63481384 22.45626380
0.71398337 16.32546200 22.46213161
0.71439983 32.61596413 71.43443012
3.56031315 16.29173037 71.41102845
3.55953889 32.63116486 71.41095297
0.68234950 16.33763669 71.40441640
1.42431647 31.58471077 21.87417906
2.81541313 17.34717003 21.72209949
2.84591962 31.54647217 21.80678707
1.45180694 17.33642192 21.74977905
1.41881873 31.57266097 70.80191993
2.83268704 17.41355587 70.75006025
2.83876197 31.59197739 70.75772674
1.39829260 17.50847484 70.74224751
0.72708641 30.48590112 21.33537342
3.56291967 18.50941244 21.30308689
3.56400520 30.48548290 21.19177299
0.80498442 18.32903607 21.21297614
0.70060893 30.48893108 70.22044379
3.50581544 18.40724252 70.24326870
3.55959031 30.48518563 70.20121741
0.71525639 18.47093387 70.17618809
1.41488641 29.37695896 20.85765792
2.70059198 19.99146765 20.94146563
2.77609997 29.32754912 20.72958272
1.41830600 19.68535702 20.68499795
1.41053601 29.31333373 69.75559619
2.77405956 19.63757210 69.75929380
2.84987478 29.29320191 69.74681275
1.44445136 19.62727063 69.74981566
0.72469799 28.18160296 20.46250226
3.45459801 20.85202855 20.43413742
3.49818837 28.02722880 20.41422224
0.72785180 20.66260099 20.38415427
0.69470193 28.15093999 69.40732406
3.48110782 21.02652670 69.47172494
3.55010721 28.14256511 69.39164904
0.78175584 20.86942964 69.50467197
1.42551971 27.01748635 20.17485083
2.78526442 21.89039377 19.88522500
2.82140746 26.91087555 20.16477353
1.46739696 21.94773919 20.19908992
1.41070007 26.93371950 69.15551289
2.84229296 22.05012116 69.19374863
2.83541664 26.93713977 69.09465158
1.56386300 21.70708489 68.76780434
0.71554952 25.68557305 19.91064708
3.53277604 23.33914097 20.04595827
3.57385496 25.60569319 19.81398207
0.88384303 23.69363790 20.52511389
0.69952429 25.70322880 68.99686137
3.49415675 23.43336992 69.17391365
3.54288067 25.71019472 68.95245352
0.75507848 23.30914060 69.01466060
1.42348871 24.50237901 20.07699104
2.78006544 24.30303833 19.69895406
1.42076180 24.47299863 68.95711121
2.81067328 24.50680812 68.97255978
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 445431
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 447800
maximum and minimum number of plane-waves per node : 447800 445431
maximum number of plane-waves: 447800
maximum index in each direction:
IXMAX= 6 IYMAX= 79 IZMAX= 192
IXMIN= -7 IYMIN= -79 IZMIN= -192
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 28 to avoid them
WARNING: aliasing errors must be expected set NGY to 320 to avoid them
WARNING: aliasing errors must be expected set NGZ to 784 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 7656172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 81957. kBytes
fftplans : 240915. kBytes
grid : 461076. kBytes
one-center: 2310. kBytes
wavefun : 6839914. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY =159 NGZ =385
(NGX = 48 NGY =480 NGZ =***)
gives a total of 795795 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 3008.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1255