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 2021.12.11 21:38:53
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: (Si82C14N51O77)2 interface (VASP)
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 0.492 0.629 0.913-
2 0.533 0.502 0.844-
3 0.582 0.320 0.886-
4 0.522 0.790 0.770-
5 0.620 0.604 0.631-
6 0.502 0.699 0.437-
7 0.522 0.602 0.401-
8 0.573 0.585 0.485-
9 0.521 0.791 0.303-
10 0.514 0.649 0.248- 274 2.18
11 0.520 0.965 0.114-
12 0.583 0.564 0.976-
13 0.574 0.758 0.317-
14 0.541 0.695 0.037-
15 0.594 0.437 0.989-
16 0.648 0.422 0.028-
17 0.647 0.096 0.871-
18 0.607 0.330 0.514-
19 0.646 0.660 0.598-
20 0.494 0.822 0.532-
21 0.648 0.374 0.608-
22 0.673 0.976 0.563-
23 0.624 0.460 0.632-
24 0.581 0.465 0.424- 290 2.21
25 0.500 0.886 0.278-
26 0.579 0.460 0.207-
27 0.595 0.682 0.196-
28 0.663 0.267 0.366-
29 0.536 0.359 0.753-
30 0.693 0.736 0.581-
31 0.508 0.076 0.630- 407 2.20
32 0.584 0.201 0.550-
33 0.566 0.112 0.623-
34 0.534 0.265 0.428-
35 0.522 0.291 0.268-
36 0.508 0.080 0.151-
37 0.543 0.060 0.158-
38 0.542 0.182 0.073-
39 0.621 0.170 0.882-
40 0.655 0.870 0.907-
41 0.649 0.578 0.775-
42 0.638 0.945 0.764-
43 0.507 0.360 0.412-
44 0.672 0.642 0.501-
45 0.650 0.725 0.774-
46 0.610 0.939 0.621-
47 0.631 0.117 0.418-
48 0.682 0.747 0.306-
49 0.595 0.003 0.288-
50 0.612 0.768 0.098-
51 0.636 0.965 0.195-
52 0.302 0.158 0.003-
53 0.346 0.981 0.841-
54 0.402 0.810 0.880-
55 0.332 0.268 0.772-
56 0.434 0.066 0.629-
57 0.695 0.149 0.513-
58 0.334 0.136 0.328-
59 0.389 0.113 0.464-
60 0.354 0.311 0.345-
61 0.307 0.143 0.237-
62 0.339 0.425 0.095-
63 0.402 0.065 0.998-
64 0.393 0.256 0.324-
65 0.355 0.281 0.086-
66 0.416 0.947 0.983-
67 0.466 0.961 0.005-
68 0.462 0.607 0.881-
69 0.426 0.843 0.532-
70 0.455 0.158 0.657-
71 0.689 0.304 0.533-
72 0.470 0.852 0.625-
73 0.480 0.475 0.604-
74 0.447 0.946 0.621-
75 0.398 0.978 0.461-
76 0.302 0.395 0.294-
77 0.399 0.962 0.214-
78 0.414 0.173 0.174-
79 0.476 0.788 0.398-
80 0.357 0.856 0.755-
81 0.505 0.250 0.766-
82 0.333 0.628 0.593-
83 0.399 0.692 0.550-
84 0.380 0.603 0.640-
85 0.341 0.746 0.473-
86 0.332 0.764 0.283-
87 0.696 0.652 0.150-
88 0.371 0.580 0.170-
89 0.357 0.691 0.083-
90 0.435 0.664 0.885-
91 0.467 0.369 0.927-
92 0.463 0.066 0.789-
93 0.453 0.450 0.750-
94 0.695 0.867 0.449-
95 0.472 0.129 0.506-
96 0.476 0.250 0.609-
97 0.429 0.434 0.623-
98 0.447 0.610 0.413-
99 0.495 0.243 0.325-
100 0.414 0.495 0.282-
101 0.434 0.265 0.121-
102 0.454 0.454 0.216-
103 0.540 0.846 0.893-
104 0.610 0.679 0.818-
105 0.554 0.610 0.904-
106 0.558 0.535 0.071-
107 0.694 0.162 0.746-
108 0.532 0.682 0.545-
109 0.532 0.935 0.772-
110 0.539 0.815 0.635-
111 0.561 0.522 0.681-
112 0.561 0.655 0.624-
113 0.521 0.797 0.491-
114 0.538 0.901 0.476-
115 0.549 0.620 0.411-
116 0.568 0.262 0.417-
117 0.531 0.480 0.436-
118 0.529 0.565 0.031-
119 0.550 0.427 0.191-
120 0.557 0.492 0.351-
121 0.610 0.295 0.891-
122 0.639 0.646 0.953-
123 0.700 0.294 0.876-
124 0.645 0.231 0.979-
125 0.621 0.427 0.942-
126 0.592 0.471 0.600-
127 0.649 0.249 0.788-
128 0.647 0.222 0.198-
129 0.617 0.587 0.234-
130 0.659 0.404 0.437-
131 0.651 0.085 0.265-
132 0.658 0.243 0.577-
133 0.632 0.402 0.353-
134 0.625 0.326 0.056-
135 0.498 0.878 0.094-
136 0.649 0.369 0.202-
137 0.644 0.095 0.076-
138 0.633 0.534 0.082-
139 0.498 0.167 0.914-
140 0.517 0.083 0.821-
141 0.541 0.391 0.930-
142 0.600 0.204 0.716-
143 0.567 0.067 1.000-
144 0.578 0.689 0.858-
145 0.558 0.984 0.843-
146 0.516 0.471 0.685-
147 0.566 0.887 0.444-
148 0.557 0.015 0.493-
149 0.498 0.137 0.450-
150 0.547 0.066 0.340-
151 0.550 0.356 0.343-
152 0.596 0.204 0.339-
153 0.546 0.149 0.492-
154 0.551 0.842 0.220-
155 0.587 0.985 0.494-
156 0.526 0.068 0.997-
157 0.518 0.435 0.276-
158 0.582 0.985 0.114-
159 0.561 0.798 0.990-
160 0.583 0.940 0.934-
161 0.593 0.795 0.947-
162 0.607 0.900 0.843-
163 0.507 0.385 0.800-
164 0.677 0.775 0.835-
165 0.584 0.025 0.705-
166 0.639 0.893 0.549-
167 0.629 0.163 0.691-
168 0.661 0.854 0.686-
169 0.592 0.856 0.395-
170 0.635 0.858 0.332-
171 0.653 0.968 0.394-
172 0.682 0.592 0.323-
173 0.634 0.763 0.490-
174 0.608 0.876 0.245-
175 0.621 0.189 0.076-
176 0.502 0.360 0.153-
177 0.661 0.549 0.969-
178 0.664 0.733 0.005-
179 0.635 0.982 0.957-
180 0.352 0.353 0.922-
181 0.433 0.166 0.775-
182 0.362 0.120 0.961-
183 0.376 0.024 0.088-
184 0.504 0.578 0.760-
185 0.338 0.136 0.527-
186 0.341 0.408 0.767-
187 0.359 0.323 0.659-
188 0.381 0.027 0.658-
189 0.381 0.169 0.661-
190 0.332 0.273 0.479-
191 0.349 0.400 0.508-
192 0.361 0.102 0.410-
193 0.386 0.770 0.410-
194 0.344 0.992 0.437-
195 0.344 0.016 0.028-
196 0.373 0.900 0.207-
197 0.376 0.986 0.354-
198 0.430 0.795 0.891-
199 0.462 0.117 0.968-
200 0.504 0.766 0.910-
201 0.456 0.739 0.943-
202 0.442 0.909 0.949-
203 0.414 0.967 0.606-
204 0.469 0.748 0.780-
205 0.455 0.712 0.248-
206 0.439 0.088 0.231-
207 0.464 0.905 0.465-
208 0.464 0.574 0.267-
209 0.466 0.722 0.578-
210 0.447 0.872 0.319-
211 0.450 0.827 0.085-
212 0.698 0.322 0.090-
213 0.460 0.936 0.185-
214 0.457 0.567 0.080-
215 0.442 0.035 0.051-
216 0.309 0.697 0.878-
217 0.329 0.589 0.828-
218 0.362 0.881 0.954-
219 0.418 0.725 0.712-
220 0.388 0.570 0.990-
221 0.396 0.188 0.865-
222 0.372 0.469 0.840-
223 0.331 0.933 0.677-
224 0.385 0.357 0.475-
225 0.370 0.500 0.486-
226 0.322 0.637 0.403-
227 0.357 0.537 0.328-
228 0.357 0.852 0.361-
229 0.415 0.700 0.374-
230 0.361 0.633 0.492-
231 0.365 0.383 0.204-
232 0.407 0.501 0.491-
233 0.340 0.556 0.015-
234 0.324 0.933 0.256-
235 0.402 0.479 0.106-
236 0.380 0.315 0.979-
237 0.401 0.431 0.918-
238 0.413 0.291 0.963-
239 0.428 0.396 0.853-
240 0.315 0.847 0.825-
241 0.475 0.252 0.816-
242 0.404 0.543 0.684-
243 0.456 0.390 0.556-
244 0.446 0.659 0.710-
245 0.474 0.367 0.728-
246 0.413 0.365 0.419-
247 0.454 0.341 0.337-
248 0.469 0.468 0.415-
249 0.491 0.062 0.293-
250 0.454 0.258 0.487-
251 0.427 0.371 0.249-
252 0.442 0.684 0.076-
253 0.315 0.846 0.079-
254 0.467 0.061 0.149-
255 0.475 0.233 0.993-
256 0.451 0.483 0.935-
257 0.567 0.384 0.038- 273 2.40 261 2.43
258 0.523 0.655 0.875- 262 2.51 264 2.55 274 2.59
259 0.507 0.484 0.953- 406 2.45 405 2.59 420 2.62
260 0.513 0.917 0.924- 402 2.48 381 2.64
261 0.564 0.476 0.873- 427 2.24 257 2.43 266 2.58
262 0.549 0.722 0.782- 300 2.45 258 2.51 264 2.64
263 0.504 0.699 0.645- 369 2.54 366 2.55
264 0.534 0.587 0.683- 258 2.55 262 2.64
265 0.513 0.923 0.613- 374 2.54 369 2.64 312 2.66
266 0.587 0.561 0.765- 271 2.49 280 2.57 261 2.58 281 2.59
267 0.556 0.756 0.482-
268 0.557 0.427 0.530- 307 2.43 309 2.63
269 0.505 0.545 0.535- 371 2.52
270 0.529 0.943 0.295- 312 2.48
271 0.592 0.661 0.605- 266 2.49
272 0.544 0.703 0.245- 275 2.46 277 2.62
273 0.572 0.294 0.199- 257 2.40 314 2.41 290 2.44 319 2.56
274 0.509 0.696 0.074- 10 2.18 276 2.47 361 2.51 258 2.59
275 0.536 0.551 0.224- 272 2.46
276 0.528 0.824 0.086- 274 2.47 317 2.61
277 0.571 0.602 0.260- 278 2.48 272 2.62
278 0.571 0.680 0.076- 277 2.48 315 2.63
279 0.677 0.145 0.992-
280 0.599 0.408 0.773- 286 2.53 266 2.57 281 2.64
281 0.619 0.539 0.822- 266 2.59 280 2.64
282 0.671 0.322 0.970-
283 0.647 0.420 0.814-
284 0.664 0.110 0.694- 329 2.58
285 0.611 0.488 0.442- 331 2.49
286 0.623 0.310 0.693- 280 2.53
287 0.676 0.330 0.730-
288 0.664 0.507 0.608-
289 0.663 0.117 0.457-
290 0.594 0.354 0.332- 24 2.21 273 2.44 296 2.44 295 2.64
291 0.632 0.265 0.451- 296 2.63
292 0.693 0.476 0.459-
293 0.652 0.519 0.304- 334 2.56 331 2.58
294 0.681 0.171 0.231-
295 0.610 0.441 0.173- 290 2.64
296 0.619 0.281 0.244- 290 2.44 291 2.63
297 0.609 0.624 0.020-
298 0.681 0.385 0.259-
299 0.689 0.492 0.062-
300 0.569 0.842 0.801- 304 2.44 262 2.45
301 0.548 0.123 0.866- 308 2.50 302 2.57 306 2.65
302 0.528 0.253 0.910- 318 2.51 316 2.55 301 2.57 405 2.66
303 0.587 0.136 0.881- 308 2.45 337 2.46 322 2.61
304 0.558 0.930 0.649- 306 2.44 300 2.44
305 0.514 0.222 0.565- 328 2.47 307 2.59
306 0.538 0.052 0.663- 304 2.44 312 2.52 301 2.65
307 0.528 0.374 0.562- 328 2.40 268 2.43 309 2.47 305 2.59
308 0.568 0.222 0.764- 309 2.42 303 2.45 301 2.50
309 0.551 0.272 0.601- 308 2.42 307 2.47 268 2.63
310 0.566 0.962 0.276-
311 0.520 0.145 0.311- 312 2.48 314 2.48
312 0.524 0.041 0.467- 311 2.48 270 2.48 306 2.52 374 2.53 265 2.66
313 0.576 0.105 0.392- 319 2.61
314 0.550 0.200 0.269- 273 2.41 311 2.48
315 0.581 0.835 0.145- 278 2.63
316 0.512 0.215 0.094- 416 2.44 318 2.48 302 2.55 405 2.59
317 0.551 0.940 0.044- 276 2.61
318 0.532 0.339 0.097- 316 2.48 302 2.51
319 0.578 0.135 0.170- 273 2.56 313 2.61
320 0.685 0.482 0.824- 325 2.64
321 0.628 0.790 0.916- 326 2.60
322 0.612 0.042 0.787- 303 2.61
323 0.694 0.831 0.013-
324 0.677 0.996 0.849-
325 0.682 0.634 0.736- 320 2.64
326 0.626 0.801 0.692- 321 2.60
327 0.606 0.100 0.548- 333 2.63 329 2.66
328 0.498 0.354 0.609- 307 2.40 305 2.47
329 0.638 0.038 0.593- 284 2.58 327 2.66
330 0.615 0.741 0.323- 331 2.64
331 0.631 0.614 0.426- 285 2.49 293 2.58 330 2.64
332 0.616 0.102 0.237- 337 2.62
333 0.618 0.971 0.417- 327 2.63
334 0.660 0.631 0.158- 293 2.56
335 0.612 0.915 0.056- 337 2.45
336 0.642 0.810 0.128-
337 0.606 0.065 0.025- 335 2.45 303 2.46 332 2.62
338 0.665 0.969 0.074-
339 0.390 0.883 0.041- 355 2.56
340 0.327 0.124 0.853-
341 0.313 0.983 0.959-
342 0.315 0.447 0.898-
343 0.379 0.003 0.877- 348 2.60
344 0.362 0.219 0.815- 382 2.55 346 2.64
345 0.310 0.173 0.637-
346 0.352 0.082 0.691- 344 2.64
347 0.313 0.363 0.635-
348 0.406 0.061 0.772- 363 2.50 343 2.60 353 2.61
349 0.369 0.234 0.494-
350 0.368 0.925 0.540- 391 2.48
351 0.309 0.042 0.449-
352 0.334 0.432 0.304- 394 2.66
353 0.410 0.157 0.594- 348 2.61
354 0.363 0.185 0.234- 359 2.49 360 2.61
355 0.390 0.776 0.203- 401 2.46 339 2.56 372 2.61
356 0.334 0.163 0.099-
357 0.351 0.019 0.227-
358 0.317 0.311 0.046-
359 0.390 0.101 0.253- 354 2.49 360 2.56
360 0.386 0.189 0.071- 359 2.56 397 2.60 354 2.61
361 0.477 0.679 0.071- 376 2.45 380 2.50 274 2.51
362 0.419 0.901 0.774- 363 2.49 368 2.54
363 0.436 0.029 0.842- 362 2.49 348 2.50 379 2.56
364 0.479 0.832 0.957- 365 2.55 369 2.63
365 0.463 0.916 0.804- 364 2.55 368 2.60 402 2.65
366 0.477 0.614 0.698- 411 2.53 263 2.55 406 2.58 371 2.62
367 0.432 0.975 0.433- 413 2.48 372 2.61
368 0.443 0.806 0.693- 362 2.54 365 2.60
369 0.493 0.835 0.750- 402 2.47 263 2.54 364 2.63 265 2.64
370 0.476 0.003 0.609- 374 2.46 402 2.48 407 2.54
371 0.477 0.611 0.470- 269 2.52 376 2.56 366 2.62 411 2.64
372 0.410 0.863 0.353- 378 2.45 367 2.61 355 2.61
373 0.445 0.756 0.438-
374 0.495 0.965 0.443- 370 2.46 312 2.53 265 2.54
375 0.464 0.023 0.353- 413 2.49
376 0.485 0.674 0.275- 361 2.45 380 2.51 371 2.56
377 0.429 0.943 0.180- 378 2.63
378 0.428 0.778 0.214- 372 2.45 377 2.63
379 0.426 0.150 0.985- 403 2.46 363 2.56
380 0.476 0.813 0.196- 361 2.50 376 2.51
381 0.491 0.038 0.997- 402 2.49 260 2.64
382 0.386 0.325 0.781- 386 2.49 344 2.55
383 0.364 0.620 0.878-
384 0.340 0.767 0.926- 400 2.65
385 0.405 0.640 0.858- 390 2.49 404 2.61 419 2.62
386 0.381 0.447 0.652- 382 2.49 388 2.63
387 0.314 0.758 0.633-
388 0.352 0.531 0.684- 386 2.63
389 0.323 0.878 0.469-
390 0.385 0.733 0.745- 391 2.47 385 2.49
391 0.367 0.770 0.579- 390 2.47 350 2.48
392 0.386 0.446 0.317- 395 2.57
393 0.299 0.713 0.279-
394 0.320 0.494 0.502- 352 2.66
395 0.389 0.605 0.380- 392 2.57 401 2.62
396 0.362 0.700 0.298-
397 0.399 0.334 0.149- 360 2.60
398 0.322 0.675 0.099-
399 0.369 0.460 0.039-
400 0.347 0.843 0.131- 384 2.65
401 0.401 0.629 0.170- 355 2.46 414 2.55 395 2.62
402 0.494 0.992 0.788- 369 2.47 370 2.48 260 2.48 381 2.49 407 2.54 365 2.65
403 0.446 0.262 0.922- 379 2.46 408 2.52
404 0.430 0.537 0.786- 385 2.61 419 2.65
405 0.498 0.326 0.962- 316 2.59 259 2.59 302 2.66
406 0.481 0.491 0.837- 259 2.45 366 2.58
407 0.486 0.139 0.717- 31 2.20 402 2.54 370 2.54
408 0.446 0.303 0.712- 403 2.52
409 0.425 0.624 0.554- 411 2.50
410 0.694 0.886 0.694-
411 0.452 0.539 0.591- 409 2.50 366 2.53 415 2.60 371 2.64
412 0.428 0.239 0.338- 413 2.57
413 0.443 0.124 0.452- 367 2.48 375 2.49 412 2.57
414 0.432 0.602 0.233- 401 2.55
415 0.437 0.465 0.410- 411 2.60
416 0.483 0.180 0.164- 316 2.44
417 0.433 0.414 0.064- 419 2.53
418 0.463 0.319 0.135- 420 2.64
419 0.424 0.562 0.012- 417 2.53 385 2.62 404 2.65
420 0.479 0.460 0.075- 259 2.62 418 2.64
421 0.580 0.338 0.571-
422 0.494 0.524 0.332-
423 0.564 0.234 0.983-
424 0.596 0.782 0.739-
425 0.597 0.622 0.388-
426 0.532 0.194 0.721-
427 0.565 0.373 0.731- 261 2.24
428 0.673 0.888 0.258-
429 0.594 0.253 0.058-
430 0.584 0.865 0.604-
431 0.606 0.778 0.525-
432 0.649 0.724 0.316-
433 0.664 0.814 0.473-
434 0.696 0.017 0.154-
435 0.398 0.838 0.569-
436 0.687 0.021 0.368-
437 0.382 0.731 0.985-
438 0.415 0.274 0.760-
439 0.415 0.097 0.369-
440 0.349 0.707 0.733-
441 0.386 0.891 0.740-
442 0.483 0.389 0.278-
443 0.413 0.741 0.036-
444 0.405 0.353 0.615-
445 0.427 0.275 0.545-
446 0.457 0.199 0.273-
447 0.479 0.323 0.447-
448 0.505 0.525 0.150-
LATTYP: Found a simple monoclinic cell.
ALAT = 19.0330510188
B/A-ratio = 4.0504226003
C/A-ratio = 1.7284355405
COS(beta) = -0.9579647883
Lattice vectors:
A1 = ( 0.0000000000, -15.1815603200, -11.4794275700)
A2 = ( -77.0919000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 30.8295603200, 11.4794275700)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 : 13848.0244
direct lattice vectors reciprocal lattice vectors
77.091900000 0.000000000 0.000000000 0.012971531 0.000000000 0.000000000
0.000000000 15.648000000 0.000000000 0.000000000 0.063905930 0.002596668
0.000000000 -0.466439680 11.479427570 0.000000000 0.000000000 0.087112358
length of vectors
77.091900000 15.648000000 11.488900004 0.012971531 0.063958663 0.087112358
position of ions in fractional coordinates (direct lattice)
0.491839950 0.629442510 0.912919810
0.532976090 0.501584660 0.843636090
0.581958490 0.319755110 0.885596050
0.521598270 0.789533760 0.770026500
0.619825370 0.603729600 0.631284790
0.502372990 0.699141890 0.436845220
0.522208520 0.602134770 0.400762420
0.572881470 0.585357240 0.484618450
0.520784490 0.791478360 0.302836730
0.513586370 0.649497150 0.248015930
0.519703060 0.964675530 0.113529610
0.582862000 0.564182890 0.975771720
0.573944100 0.758327170 0.317128150
0.541148090 0.695394320 0.037053250
0.594157990 0.436870310 0.989140520
0.648493340 0.422005380 0.028150080
0.646764630 0.096151300 0.870691050
0.606910600 0.330091380 0.514287020
0.646493910 0.659722560 0.598438770
0.493962810 0.821880350 0.531951280
0.647635240 0.373532770 0.607581630
0.672688390 0.975582400 0.562788700
0.624284600 0.459506780 0.631625370
0.581489420 0.465296370 0.424345780
0.500009790 0.885704210 0.278110810
0.579256420 0.460155440 0.207207090
0.594928180 0.681922840 0.196465820
0.662603380 0.267387900 0.365782030
0.535798810 0.358931130 0.753238440
0.692856300 0.736393930 0.580765720
0.508230360 0.075605970 0.629759610
0.584490880 0.200586890 0.550492820
0.565547560 0.111967990 0.623254900
0.533903130 0.264858710 0.428122690
0.521766000 0.291147280 0.268104200
0.507554380 0.080068050 0.150766410
0.542963880 0.060144040 0.157565660
0.541656730 0.182333540 0.072888270
0.621139790 0.169902870 0.882422890
0.655401030 0.870368430 0.907382520
0.649081190 0.578396080 0.775345510
0.638207370 0.945153490 0.763606460
0.506955150 0.359624350 0.411678520
0.671664410 0.642188730 0.500674130
0.650292280 0.725148040 0.773967010
0.610188830 0.939124190 0.620809370
0.631084260 0.116944630 0.418041040
0.682219070 0.746891450 0.306339020
0.595096530 0.003394070 0.287824370
0.611511520 0.767718950 0.098394510
0.636205180 0.964987670 0.195014090
0.301992340 0.158316060 0.002622790
0.346166040 0.981120800 0.841098000
0.402034410 0.809597010 0.880209740
0.331572400 0.267735870 0.771889240
0.433606600 0.066300570 0.629049760
0.694942110 0.149040260 0.513260760
0.333651880 0.136167110 0.328388890
0.388560500 0.112666950 0.464041730
0.354111640 0.310555670 0.344601640
0.306649360 0.142851290 0.236644120
0.338916190 0.424945060 0.094667130
0.401664800 0.065235080 0.997779360
0.392862870 0.256478660 0.324384500
0.354778250 0.280807770 0.085508460
0.415833040 0.946943050 0.983131420
0.466048080 0.961016300 0.004875730
0.461529500 0.606804110 0.880986410
0.425743850 0.842801490 0.531663420
0.455092250 0.157602050 0.657001820
0.689395420 0.304413940 0.532691560
0.470374120 0.852051350 0.624975690
0.480274420 0.474743340 0.604270110
0.446868180 0.945931600 0.620933650
0.397810270 0.978343650 0.460806480
0.302409530 0.395161570 0.294050900
0.399486140 0.961989880 0.214394690
0.413981410 0.173288670 0.174212160
0.475847340 0.787559820 0.397630670
0.356666330 0.856199690 0.755292840
0.505157440 0.249512320 0.765570970
0.332685240 0.627708380 0.593447780
0.398581400 0.691532460 0.550248480
0.379515270 0.602737340 0.639828390
0.340508950 0.745540870 0.472582270
0.331662400 0.764349800 0.282824780
0.696495620 0.651609590 0.149952060
0.370559430 0.580449560 0.169831030
0.356808750 0.690665370 0.082613400
0.434929180 0.663841430 0.884937560
0.467303790 0.368512080 0.926668050
0.463230320 0.066028250 0.789420060
0.452987380 0.449871360 0.750258080
0.695067780 0.866808880 0.449224450
0.472372870 0.129269090 0.505664540
0.475842720 0.249645080 0.609339590
0.428820370 0.433764070 0.622513160
0.447170250 0.610083210 0.413167080
0.495000060 0.243326830 0.325230420
0.413886250 0.494954350 0.281952710
0.434213600 0.265167320 0.120507720
0.453916520 0.453523650 0.216112150
0.540379730 0.845704280 0.893469520
0.609619140 0.678674110 0.818439380
0.553636670 0.610299490 0.903649100
0.557549450 0.534633970 0.070677460
0.693539140 0.162144660 0.745585500
0.531706800 0.681598660 0.544974480
0.531514200 0.935483680 0.772134000
0.539241320 0.815235840 0.635311720
0.560623280 0.522340780 0.681300810
0.560774270 0.655373460 0.623865560
0.520842630 0.797458590 0.491370680
0.538233190 0.901414440 0.476335430
0.549101970 0.619638660 0.410896340
0.568050460 0.261781570 0.416706670
0.531401320 0.479779490 0.435874820
0.529438090 0.565281380 0.031369310
0.550390380 0.427095000 0.191252470
0.556904200 0.492458520 0.350593500
0.609744350 0.294993990 0.890860040
0.638814090 0.646328290 0.952662990
0.700499370 0.293667870 0.876154470
0.645190480 0.231379890 0.979366510
0.621473400 0.427006960 0.941712840
0.592035780 0.470903860 0.599884080
0.649106950 0.249110900 0.787879020
0.646961830 0.221765400 0.198204230
0.617121320 0.587434750 0.234003440
0.659303700 0.404378560 0.437054490
0.650566670 0.084813090 0.265461760
0.657921380 0.242689670 0.577118130
0.631781640 0.401958440 0.353129100
0.625329550 0.325554190 0.055534940
0.497998110 0.877788550 0.094448390
0.648581380 0.369318480 0.202390180
0.643699740 0.095261140 0.076004890
0.632632800 0.534441540 0.081533470
0.498326130 0.166900720 0.913873100
0.517442650 0.083352020 0.820717340
0.540914470 0.390795240 0.930470500
0.599839190 0.203681440 0.715744480
0.566817430 0.066938230 0.999785700
0.578040910 0.689024290 0.858353390
0.557593300 0.983803460 0.842872520
0.515663670 0.470776480 0.685081710
0.566112700 0.886914170 0.444246280
0.557074420 0.014553400 0.492685070
0.497774620 0.136828730 0.449526910
0.546817080 0.065604900 0.339556730
0.549725440 0.355575610 0.343225030
0.596320430 0.204190390 0.339359740
0.545540600 0.149285960 0.492121230
0.550757520 0.841556950 0.219651400
0.586738610 0.984522950 0.494379750
0.526226540 0.067525700 0.996914890
0.518380890 0.435031960 0.275816860
0.582433610 0.985335150 0.113513720
0.561321270 0.798403070 0.989575980
0.582510090 0.940106480 0.934274920
0.592851840 0.794799560 0.947286510
0.607280370 0.900357720 0.842690620
0.507007640 0.384752590 0.799786230
0.677198930 0.775068040 0.835344470
0.583972670 0.025065900 0.704504060
0.639301550 0.893070640 0.549135120
0.629178640 0.163120770 0.691166920
0.660558060 0.853705920 0.685816100
0.592206060 0.856316510 0.395240230
0.635488200 0.858425330 0.332378160
0.652869200 0.968071780 0.394379950
0.681701720 0.592467920 0.322923200
0.634477170 0.762767280 0.489861590
0.607951040 0.875682020 0.245222420
0.621087370 0.188799060 0.076285550
0.502223500 0.359623710 0.152562620
0.660683880 0.549193280 0.968854680
0.664049270 0.732537200 0.005449390
0.635208520 0.981775720 0.957437120
0.352222910 0.352633170 0.921969560
0.432526360 0.166178240 0.774708810
0.361864060 0.119741900 0.961007430
0.376409900 0.024184740 0.088200720
0.504052700 0.578172340 0.760188800
0.337952190 0.135682190 0.526740870
0.340612640 0.407932140 0.766951370
0.359492870 0.323400730 0.658573030
0.381337840 0.027256430 0.658313220
0.380936990 0.169178890 0.660965910
0.332414740 0.273100960 0.479477420
0.349227110 0.399654040 0.508131910
0.361177960 0.101869730 0.410466740
0.385529120 0.769780410 0.409720590
0.343746010 0.992260160 0.437322950
0.344149510 0.016180210 0.027547300
0.372575210 0.899528800 0.206734230
0.375511910 0.986095000 0.354113270
0.430461560 0.794999290 0.891378310
0.461538240 0.117046090 0.968437570
0.504033470 0.766469070 0.910427630
0.456404510 0.739470960 0.942933560
0.441914670 0.908762910 0.948628020
0.413609490 0.967153690 0.606451480
0.468743610 0.747826960 0.779607610
0.455051020 0.711596770 0.248103800
0.439176430 0.088320940 0.230875990
0.463929930 0.904918650 0.464676240
0.463920520 0.574396050 0.266831340
0.465605950 0.721949920 0.578156630
0.447268170 0.871634760 0.319253080
0.449875980 0.826637240 0.084795930
0.698476660 0.322379670 0.089841090
0.460417040 0.935777640 0.185103210
0.457391440 0.566829600 0.080291270
0.442218590 0.034998870 0.050554970
0.308555030 0.696768120 0.877934930
0.329374420 0.589269330 0.827830750
0.362324490 0.880767030 0.953621750
0.417652070 0.725288890 0.712089450
0.388352700 0.570277780 0.990257640
0.395527220 0.188200630 0.865300520
0.371580840 0.469228460 0.839925730
0.331079600 0.932580880 0.677161270
0.384685890 0.357133020 0.474662630
0.370080710 0.499920160 0.485880900
0.321618640 0.637199980 0.403439130
0.356591440 0.537292390 0.327656290
0.357243690 0.851511910 0.360732730
0.415023170 0.700458470 0.373692400
0.360744000 0.633462180 0.492194200
0.365113210 0.383157910 0.204252320
0.407386010 0.500518550 0.490755840
0.340459150 0.555766660 0.015267730
0.323967180 0.933288970 0.256070300
0.401790250 0.479293450 0.106214790
0.379685850 0.315231580 0.979295100
0.400942400 0.430835670 0.917584080
0.413217220 0.291483970 0.963161580
0.427521640 0.396485010 0.852619290
0.315115330 0.846914490 0.825276060
0.474801990 0.252207380 0.815675280
0.404335130 0.543168510 0.684100450
0.456442530 0.389607220 0.556035760
0.446386530 0.659371720 0.709748500
0.474457350 0.367467490 0.728288550
0.412905870 0.364932280 0.418612060
0.454044660 0.341041590 0.336690610
0.468879620 0.468147550 0.414846250
0.491341750 0.062349670 0.293086030
0.454045020 0.257568610 0.487029430
0.426832050 0.370768000 0.248817270
0.441508520 0.683835190 0.076365750
0.314542800 0.845506740 0.079194180
0.467200060 0.061040510 0.149474680
0.475411260 0.232651550 0.993306120
0.451077650 0.483216260 0.934586010
0.566729530 0.384141560 0.037651700
0.523318820 0.655101360 0.875080460
0.507380680 0.484136210 0.953285820
0.512647850 0.916885840 0.924193320
0.564142920 0.475523190 0.872591140
0.549155940 0.721743510 0.782467790
0.503787030 0.699296520 0.644635290
0.533778930 0.586822060 0.682774710
0.513384030 0.923487430 0.613278480
0.587276550 0.561328560 0.765113510
0.556315890 0.756097430 0.482020610
0.556735720 0.427168970 0.530208600
0.504968740 0.544614370 0.535155380
0.529386820 0.943479210 0.294819500
0.591666020 0.661211890 0.604763370
0.544318230 0.702622190 0.245030400
0.571600640 0.294111560 0.198786570
0.509123350 0.695614850 0.073660630
0.536005200 0.550782780 0.224277390
0.527804870 0.824027800 0.085898320
0.571412340 0.602097350 0.260030330
0.570986930 0.680085470 0.076078790
0.676844990 0.145015070 0.991587900
0.598926070 0.407725750 0.773033310
0.619492390 0.538955680 0.821831410
0.670833560 0.321559870 0.970379120
0.647069130 0.420443240 0.814083970
0.664201210 0.110152230 0.693591120
0.611488820 0.488420180 0.442279860
0.622569130 0.309681150 0.692555370
0.675880080 0.329998430 0.729711100
0.664252970 0.507411450 0.607711530
0.663080970 0.117117940 0.456679750
0.593547570 0.354024310 0.331603980
0.632347580 0.265316270 0.451386640
0.693077630 0.475555670 0.458802590
0.651874030 0.518852720 0.303664950
0.680742600 0.170965770 0.230926390
0.610027350 0.440742370 0.173173610
0.618635100 0.281195380 0.243840550
0.609172420 0.624340930 0.019535640
0.680809870 0.384596760 0.259323640
0.688795420 0.492494870 0.062343900
0.569356510 0.842041260 0.801008100
0.547867380 0.123231430 0.865970760
0.528104250 0.253012150 0.910136370
0.587328100 0.135913400 0.880751600
0.557868560 0.930286020 0.648611120
0.514245370 0.221884100 0.564740680
0.538102060 0.051939180 0.663037960
0.527653630 0.373812650 0.562237070
0.567789720 0.221543530 0.763996100
0.551287900 0.271700210 0.600712920
0.565744200 0.961721490 0.275984930
0.520134270 0.144552760 0.310990840
0.523527460 0.040584650 0.466639660
0.575929130 0.105070110 0.391651650
0.549545490 0.200314300 0.268688620
0.581075200 0.834588480 0.145244140
0.511868630 0.215448740 0.094491730
0.551128650 0.939999110 0.043913540
0.532063200 0.338974390 0.097296330
0.578261620 0.134600870 0.170107990
0.685018760 0.481885700 0.823893970
0.627583420 0.789585370 0.916290540
0.612118230 0.042279420 0.787074250
0.694278980 0.830599410 0.012606570
0.677038620 0.995697690 0.848592040
0.681823610 0.634253050 0.735818250
0.625833740 0.801002710 0.691599940
0.606464200 0.099751350 0.547710990
0.497557560 0.353938380 0.609017360
0.637789540 0.038085590 0.593073650
0.615241450 0.741135740 0.322704280
0.630904950 0.614434930 0.425637690
0.616362360 0.102256910 0.237326230
0.618183860 0.970804850 0.416613320
0.660428020 0.630954880 0.158449680
0.612176680 0.914668100 0.055668860
0.642276150 0.809694780 0.127870040
0.605537930 0.065342130 0.024676130
0.665272620 0.968549850 0.074192700
0.390386040 0.883154380 0.041158300
0.326609780 0.123820220 0.852916050
0.313347780 0.983323950 0.958613590
0.314912410 0.446705360 0.897855500
0.378699610 0.002838050 0.876530310
0.361726670 0.219123650 0.814816120
0.310144170 0.173279290 0.636865530
0.351833500 0.081700380 0.691305540
0.313033730 0.363111150 0.635340960
0.405935970 0.060724540 0.772303150
0.368710180 0.234239530 0.493840210
0.367613690 0.924941670 0.540459010
0.308959300 0.042424140 0.448541470
0.333874270 0.431637010 0.303574330
0.410100440 0.157357030 0.594086950
0.362701840 0.184719560 0.234005060
0.390452520 0.775957470 0.203406340
0.333831750 0.163076050 0.098722200
0.351166160 0.019365390 0.226568230
0.317147800 0.310912150 0.045759000
0.389989630 0.100828400 0.252528140
0.386298070 0.188766600 0.071061330
0.476778580 0.679438140 0.070726620
0.418821170 0.901219160 0.773911640
0.435853260 0.028760780 0.842494270
0.478769890 0.831859720 0.957320240
0.463035910 0.915650460 0.803775190
0.476852690 0.614434150 0.697700080
0.432113000 0.974939330 0.433370400
0.443002780 0.806432330 0.692959410
0.493243840 0.835480640 0.750222530
0.475778680 0.003431960 0.608848230
0.476959510 0.610540910 0.469639250
0.409736340 0.862647620 0.352542120
0.445124830 0.755708800 0.437545870
0.494715780 0.965150670 0.442560880
0.464127040 0.023431070 0.352503860
0.485198220 0.673552250 0.275475930
0.428879020 0.942990870 0.179997680
0.427567790 0.778119130 0.213677070
0.426253780 0.149752670 0.984733630
0.475997390 0.813463750 0.196159290
0.490778340 0.037560670 0.996883540
0.386187180 0.325456930 0.781449590
0.363854490 0.619893640 0.877973860
0.339728570 0.766776100 0.926079550
0.404756170 0.639931620 0.858368730
0.381369910 0.447095010 0.651714980
0.313936810 0.757838230 0.633113790
0.352131710 0.531186930 0.684212190
0.322821810 0.878208830 0.469442080
0.385274530 0.732717320 0.745041810
0.366834970 0.769897390 0.578828320
0.386297540 0.446051410 0.317131820
0.298913270 0.712766230 0.278684970
0.320307000 0.494363640 0.502224080
0.389449810 0.604696650 0.379783240
0.361967610 0.700361550 0.298049750
0.398957000 0.334487230 0.148518880
0.322055150 0.674865570 0.098967450
0.369206030 0.460120720 0.039439080
0.346556050 0.843024620 0.130757620
0.401231660 0.628873740 0.169667300
0.493502980 0.992009690 0.787578820
0.446191640 0.261895380 0.922053300
0.429554910 0.537294480 0.786119340
0.497802970 0.325731270 0.961822120
0.480811410 0.490646600 0.836591460
0.486045880 0.139034370 0.716664100
0.446183740 0.302796300 0.711732230
0.425210530 0.623585040 0.554171950
0.694458950 0.886361870 0.694059320
0.452106440 0.539196550 0.590514070
0.427908540 0.239113240 0.337774490
0.443276350 0.123588750 0.452382940
0.432443890 0.602462420 0.233487420
0.437373270 0.464573460 0.410004760
0.483002980 0.179871300 0.164099880
0.433321390 0.414089630 0.063714870
0.463100830 0.319464640 0.134871640
0.423555680 0.561914800 0.012083940
0.479240860 0.460200340 0.075452210
0.580428430 0.337594110 0.570816280
0.494466510 0.523839280 0.332035690
0.563773460 0.234088040 0.982624920
0.595617040 0.782202340 0.739161830
0.597152200 0.622162950 0.388270510
0.532082040 0.194227700 0.720821530
0.565486890 0.372940680 0.730811990
0.672583990 0.888417400 0.258131550
0.594119970 0.252799890 0.057524650
0.584247730 0.865247580 0.603570300
0.605647510 0.777945180 0.524629430
0.648756610 0.723654960 0.315578800
0.664113140 0.813711620 0.473316090
0.695645290 0.016698220 0.154330480
0.397673920 0.838419380 0.569028600
0.687229580 0.021232270 0.368260360
0.382128450 0.730722000 0.985317100
0.415283100 0.274075540 0.760140980
0.415322340 0.097262420 0.368894900
0.348508370 0.706744620 0.732534480
0.386463920 0.891202530 0.739867230
0.482556120 0.389385990 0.277990400
0.413291140 0.741364940 0.035819890
0.404868770 0.353493280 0.614554820
0.427278270 0.274959880 0.545227390
0.457334920 0.199051590 0.273409970
0.478728490 0.323122410 0.447190830
0.505354750 0.525122180 0.149823730
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
----------------------------------------------------------------------------------------
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 0.000001 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
0.000000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.043556 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1328
number of dos NEDOS = 301 number of ions NIONS = 448
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2344 max aug-charges IRDMAX= 4288
dimension x,y,z NGX = 378 NGY = 80 NGZ = 56
dimension x,y,z NGXF= 756 NGYF= 160 NGZF= 112
support grid NGXF= 756 NGYF= 160 NGZF= 112
ions per type = 102 154 164 28
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.50, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.30, 17.00, 16.21 a.u.
SYSTEM = (Si82C14N51O77)2 interface (VASP)
POSCAR = (Si82C14N51O77)2 interface (VASP)
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. 125.72 25.52 18.74*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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 = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.136E-24a.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 = 14.00 16.00 28.09 12.01
Ionic Valenz
ZVAL = 5.00 6.00 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.73 1.11 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 2202.0000 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 = 0.19E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.91 208.60
Fermi-wavevector in a.u.,A,eV,Ry = 0.886920 1.676037 10.702722 0.786628
Thomas-Fermi vector in A = 2.008150
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 227
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 : 13848.02
direct lattice vectors reciprocal lattice vectors
77.091900000 0.000000000 0.000000000 0.012971531 0.000000000 0.000000000
0.000000000 15.648000000 0.000000000 0.000000000 0.063905930 0.002596668
0.000000000 -0.466439680 11.479427570 0.000000000 0.000000000 0.087112358
length of vectors
77.091900000 15.648000000 11.488900004 0.012971531 0.063958663 0.087112358
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.00000000 0.00000000 0.04355618 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.00000000 0.00000000 0.50000000 0.500
position of ions in fractional coordinates (direct lattice)
0.49183995 0.62944251 0.91291981
0.53297609 0.50158466 0.84363609
0.58195849 0.31975511 0.88559605
0.52159827 0.78953376 0.77002650
0.61982537 0.60372960 0.63128479
0.50237299 0.69914189 0.43684522
0.52220852 0.60213477 0.40076242
0.57288147 0.58535724 0.48461845
0.52078449 0.79147836 0.30283673
0.51358637 0.64949715 0.24801593
0.51970306 0.96467553 0.11352961
0.58286200 0.56418289 0.97577172
0.57394410 0.75832717 0.31712815
0.54114809 0.69539432 0.03705325
0.59415799 0.43687031 0.98914052
0.64849334 0.42200538 0.02815008
0.64676463 0.09615130 0.87069105
0.60691060 0.33009138 0.51428702
0.64649391 0.65972256 0.59843877
0.49396281 0.82188035 0.53195128
0.64763524 0.37353277 0.60758163
0.67268839 0.97558240 0.56278870
0.62428460 0.45950678 0.63162537
0.58148942 0.46529637 0.42434578
0.50000979 0.88570421 0.27811081
0.57925642 0.46015544 0.20720709
0.59492818 0.68192284 0.19646582
0.66260338 0.26738790 0.36578203
0.53579881 0.35893113 0.75323844
0.69285630 0.73639393 0.58076572
0.50823036 0.07560597 0.62975961
0.58449088 0.20058689 0.55049282
0.56554756 0.11196799 0.62325490
0.53390313 0.26485871 0.42812269
0.52176600 0.29114728 0.26810420
0.50755438 0.08006805 0.15076641
0.54296388 0.06014404 0.15756566
0.54165673 0.18233354 0.07288827
0.62113979 0.16990287 0.88242289
0.65540103 0.87036843 0.90738252
0.64908119 0.57839608 0.77534551
0.63820737 0.94515349 0.76360646
0.50695515 0.35962435 0.41167852
0.67166441 0.64218873 0.50067413
0.65029228 0.72514804 0.77396701
0.61018883 0.93912419 0.62080937
0.63108426 0.11694463 0.41804104
0.68221907 0.74689145 0.30633902
0.59509653 0.00339407 0.28782437
0.61151152 0.76771895 0.09839451
0.63620518 0.96498767 0.19501409
0.30199234 0.15831606 0.00262279
0.34616604 0.98112080 0.84109800
0.40203441 0.80959701 0.88020974
0.33157240 0.26773587 0.77188924
0.43360660 0.06630057 0.62904976
0.69494211 0.14904026 0.51326076
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position of ions in cartesian coordinates (Angst):
37.91687624 9.42369437 10.47979684
41.08813943 7.45529141 9.68445939
44.86428572 4.59045082 10.16613571
40.21100167 11.99545336 8.83946343
47.78351544 9.15270451 7.24678802
38.72888831 10.73641035 5.01473306
40.25804700 9.23527339 4.60052317
44.16452100 8.93362482 5.56314240
40.14826582 12.24379831 3.47639231
39.59334908 10.04764693 2.84708090
40.06489633 15.04228798 1.30325494
44.93393902 8.37319521 11.20130078
44.24644116 11.71838240 3.64044963
41.71813444 10.86424721 0.42535010
45.80476835 6.37477222 11.35476696
49.99358372 6.59040987 0.32314680
49.86031418 1.09845069 9.99503484
46.78789128 4.92538604 5.90372060
49.83944386 10.04420303 6.86973452
38.08053155 12.61266053 6.10649619
49.92743116 5.56164060 6.97468931
51.85882609 15.00340641 6.46049212
48.12728595 6.89574696 7.25069769
44.82812422 7.08302589 4.87124665
38.54670473 13.72977756 3.19255290
44.65597800 7.10386272 2.37861878
45.86414376 10.57908915 2.25531515
51.08135351 4.01347061 4.19896832
41.30574828 5.26521403 8.64674611
53.41360859 11.25220004 6.66685802
39.18044409 0.88933735 7.22927983
45.05951247 2.88201196 6.31934245
43.59913594 1.46136429 7.15460948
41.15960671 3.94481568 4.91460341
40.22393230 4.43081820 3.07768275
39.12833151 1.18258141 1.73071208
41.85811714 0.86763906 1.80876358
41.75734646 2.81915725 0.83671562
47.88484658 2.24704306 10.12970965
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50.03890219 8.68908995 8.90052262
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50.13226742 10.98610761 8.88469823
47.04061626 14.40584520 7.12653620
48.65148466 1.63495864 4.79887184
52.59356432 11.54446874 3.51659659
45.87712218 -0.08114230 3.30405901
47.14258495 11.96737103 1.12951265
49.04626612 15.00916475 2.23865012
23.28116328 2.47610633 0.03010813
26.68659774 14.96025680 9.65532357
30.99359653 12.25800926 10.10430396
25.56154630 3.82949112 8.86084662
33.42755665 0.74405755 7.22113116
53.57440765 2.09277680 5.89193972
25.72185737 1.97756933 3.76971648
29.95486721 1.54656496 5.32693343
27.29913914 4.69883925 3.95582957
23.64018180 2.12495678 2.71653904
26.12769303 6.60538379 1.08672446
30.96510260 0.55539465 11.45393589
30.28654509 3.86207227 3.72374837
27.35052937 4.35419545 0.98158817
32.05735914 14.35919334 11.28578593
35.92853198 15.03570883 0.05597059
35.58018606 9.08434369 10.11321968
32.82140231 12.94016880 6.10319172
35.08392623 2.15970516 7.54200481
53.14680278 4.51500085 6.11499418
36.26203462 13.04138606 7.17436317
37.02526756 7.14692823 6.93667496
34.44991705 14.51230958 7.12796286
30.66794955 15.09418301 5.28979461
23.31332525 6.04633124 3.37553601
30.79714556 14.95321545 2.46112832
31.91461346 2.63036164 1.99985587
36.68397555 12.13826534 4.56457248
27.49608505 13.04551420 8.67032945
38.94354685 3.54727611 8.78831650
25.64733725 9.54557314 6.81244081
30.72739743 10.56444221 6.31653757
29.25755324 9.13319255 7.34486366
26.25048192 11.44579241 5.42497394
25.56848457 11.82862497 3.24666658
53.69417069 10.12644327 1.72136381
28.56713052 9.00365878 1.94956301
27.50706447 10.76899754 0.94835454
33.52951685 9.97502070 10.15857662
36.02533705 5.33424228 10.63761876
35.71130551 0.66499322 9.06209040
34.92165780 6.68963690 8.61253329
53.58409579 13.35428925 5.15683954
36.41612206 1.78694071 5.80473946
36.68361939 3.62222605 6.99486969
33.05857708 6.49717533 7.14609473
34.47320420 9.35386455 4.74292157
38.16049513 3.65587786 3.73345905
31.90727740 7.61353174 3.23665571
33.47435143 4.09312864 1.38335964
34.99328697 6.99593479 2.48084377
41.65890011 12.81683094 10.25651864
46.99669778 10.23813987 9.39521558
42.68090280 9.12846862 10.37337439
42.98254644 8.33298559 0.81133678
53.46625003 2.18946898 8.55889474
40.99028745 10.41145811 6.25599507
40.97543955 14.27829469 8.86365633
41.57113792 12.46047583 7.29301487
43.21951384 7.85580279 7.82094330
43.23115395 9.96428825 7.16161951
40.15274795 12.24943723 5.64065413
41.49341926 13.88315141 5.46805807
42.33131416 9.50444739 4.71685477
43.79208926 3.90198948 4.78355404
40.96673742 7.30428015 5.00359343
40.81538829 8.83089114 0.36010172
42.43064014 6.59397482 2.19546888
42.93280290 7.54246020 4.02461269
47.00635046 4.20053348 10.22656330
49.24739194 9.66938526 10.93602579
54.00282738 4.18664162 10.05775178
49.73895997 3.16381712 11.24256692
47.91056521 6.24255267 10.81032434
45.64116315 7.08889386 6.88632585
50.04088808 3.53058933 9.04440014
49.87551670 3.37773466 2.27527110
47.57505509 9.08303048 2.68622554
50.82697491 6.12385615 5.01713536
50.15342067 1.20333333 3.04734905
50.72040923 3.52841716 6.62498577
48.70524701 6.12513224 4.05371993
48.20784314 5.06836827 0.63750932
38.39162050 13.69158075 1.08421345
50.00037089 5.68469276 2.32332341
49.62403599 1.45519462 0.87249263
48.77086455 8.32491077 0.93595756
38.41690818 2.18539579 10.49074006
39.89063703 0.92147728 9.42136526
41.70012423 5.68115555 10.68126871
46.24274285 2.85335555 8.21633692
43.69703263 0.58110970 11.47696753
44.56227203 10.38148201 9.85340557
42.98592692 15.00140735 9.67569404
39.75349208 7.04716107 7.86434587
43.64270366 13.67121884 5.09969299
42.94592548 -0.00207626 5.65574258
38.37439123 1.93141878 5.16031160
42.15516765 0.86820274 3.89791689
42.37937865 5.40395337 3.94002687
45.97147496 3.03688037 3.89565556
42.05676138 2.10648183 5.64927002
42.45894366 13.06622902 2.52147234
45.23279425 15.17521679 5.67519653
40.56780380 0.59164149 11.44401227
39.96296773 6.67872818 3.16621967
44.90091362 15.36557712 1.30307253
43.27332321 12.03183374 11.35976579
44.90680961 14.27500330 10.72494127
45.70407476 11.99517150 10.87430688
46.81639756 13.69573326 9.67360594
39.08618228 5.64755650 9.18108810
52.20655219 11.73862688 9.58927634
45.01956268 0.06362255 8.08730333
49.28497116 13.71863097 6.30375684
48.50457680 2.23012613 7.93420060
50.92367591 13.03889839 7.87277625
45.65429036 13.21528502 4.53713159
48.99099277 13.27760520 3.81551101
50.33092708 14.96443276 4.52725607
52.55368083 9.12031382 3.70697349
48.91305054 11.70729151 5.62333064
46.86810078 13.58829078 2.81501301
47.88080542 2.91874508 0.87571445
38.71736384 5.55623055 1.75133155
50.93337561 8.14186418 11.12189712
51.19281992 11.46020029 0.06255588
48.96943170 14.91623980 10.99083007
27.15353336 5.08796066 10.58368279
33.34427889 2.23900217 8.89321367
27.89678793 1.42546925 11.03181519
29.01815437 0.33730250 1.01249378
38.85838034 8.69265856 8.72653227
26.05337644 1.87746207 6.04668367
26.25847558 6.02558558 8.80416270
27.71398838 4.75339003 7.56004140
29.39805863 0.11944521 7.55705893
29.36715634 2.33901054 7.58751029
25.62648389 4.04983653 5.50412631
26.92258144 6.01677353 5.83306346
27.84389517 1.40259956 4.71192321
29.72117237 11.85441391 4.70335784
26.50003303 15.32290221 5.02021713
26.53113961 0.24033877 0.31622724
28.72253083 13.97939761 2.37319062
28.94892661 15.26524208 4.06501763
33.18509954 12.02437468 10.23251275
35.58085984 1.37981951 11.11710894
38.85689787 11.56904843 10.45118804
35.18509084 11.13141995 10.82433751
34.06804155 13.77784427 10.88970665
31.88594144 14.85114791 6.96171584
36.13633551 11.33835635 8.94944909
35.08074773 11.01934080 2.84808960
33.85694542 1.27435635 2.65032420
35.76523977 13.94342360 5.33421724
35.76451434 8.86368867 3.06307104
35.89444734 11.02739715 6.63690716
34.48075303 13.49042842 3.66484261
34.68179406 12.89566735 0.97340874
53.84689283 5.00269163 1.03132429
35.49442441 14.55670903 2.12487889
35.26117515 8.83229855 0.92169782
34.09147132 0.52408147 0.58034212
23.78709352 10.49352385 10.07819044
25.39209985 8.83475337 9.50302313
27.93228335 13.33743546 10.94703181
32.19759162 11.01717378 8.17437926
29.93884751 8.46181124 11.36759085
30.49194489 2.54135296 9.93315465
28.64587296 6.95071225 9.64186658
25.52355542 14.27717072 7.77342375
29.65616616 5.36701601 5.44885528
28.53022509 7.59611653 5.57763460
24.79419203 9.78272527 4.63125027
27.49031163 8.25471942 3.76130665
27.54059483 13.15619831 4.14100525
31.99492472 10.78646918 4.28977484
27.81044037 9.68283729 5.65010767
28.14727107 5.90038359 2.34469971
31.40616154 7.60320627 5.63359612
26.24664275 8.68951522 0.17526480
24.97524544 14.48466445 2.93954046
30.97477377 7.45044111 1.21928499
29.27070358 4.47596167 11.24174717
30.90941141 6.31371894 10.53333999
31.85570060 4.11188438 11.05654360
32.95845552 5.80650197 9.78758138
24.29283951 12.86757644 9.47369676
36.60338753 3.56607777 9.36348530
31.17096341 8.18040925 7.85308157
35.18802188 5.83721664 6.38297223
34.41278573 9.98679381 8.14750650
36.57681858 5.41042861 8.36033566
31.83169804 5.51520304 4.80542682
35.00316552 5.17957294 3.86501547
36.14682078 7.13207211 4.76219748
37.87846906 0.83894068 3.36445985
35.00319328 3.80326376 5.59081907
32.90529372 5.68571942 2.85627983
34.03673067 10.66503304 0.87663510
24.24870208 13.19355016 0.90910385
36.01734031 0.88544098 1.71588376
36.65035731 3.17721407 11.40258566
34.77443309 7.12544004 10.72851241
43.69025625 5.99348488 0.43221996
40.34364214 9.84285383 10.04542276
39.11494064 7.13111308 10.94317552
39.52099679 13.91634919 10.60921028
43.49084957 7.03397575 10.01684679
42.33547481 10.92886842 8.98228232
38.83789934 10.64190847 7.40004412
41.15003189 8.86411838 7.83786283
39.57775030 14.16467389 7.04008589
45.27426506 8.42679001 8.78306512
42.88744896 11.60657905 5.53332068
42.91981445 6.43702971 6.08649122
38.92899961 8.27250796 6.14327742
40.81143579 14.62604716 3.38435910
45.61265765 10.06455802 6.94233730
41.96252656 10.88034013 2.81280873
44.06577938 4.50953575 2.28195603
39.24928639 10.85062293 0.84558187
41.32165928 8.51403707 2.57457605
40.68948026 12.85432063 0.98606354
44.05126297 9.30033087 2.98499934
44.01846731 10.60649127 0.87334096
52.17926628 1.80667987 11.38286148
46.17234870 6.01951913 8.87397989
47.75784538 8.05024370 9.43415415
51.71583372 4.57914552 11.13939682
49.88378866 6.19937475 9.34521797
51.20453326 1.40014367 7.96202903
47.14083496 7.43650210 5.07711962
47.99503711 4.52285533 7.95013921
52.10487954 4.82344922 8.37666572
51.20852354 7.65651360 6.97618049
51.11817183 1.61964797 5.24242211
45.75770991 5.38509915 3.80662387
48.74887640 3.94112435 5.18166024
53.43067134 7.22749139 5.26679110
50.25420753 7.97736598 3.48589980
52.47974044 2.56755914 2.65090277
47.02816746 6.81596156 1.98793391
47.69175527 4.28640840 2.79914993
46.96225929 9.76057467 0.22425796
52.48492642 5.89721126 2.97688694
53.10054764 7.67748006 0.71567228
43.89277513 12.80263967 9.19511447
42.23613727 1.52440229 9.94084862
40.71256003 3.53461041 10.44784454
45.27823915 1.71595539 10.11052420
43.00714724 14.25457768 7.44568437
39.64415264 3.20862493 6.48289973
41.48331020 0.50347707 7.61129624
40.67782088 5.58717067 6.45415972
43.77198832 3.11035506 8.77023789
42.49983166 3.97136854 6.89584046
43.61429529 14.92028755 3.16814901
40.09813913 2.11690312 3.56999682
40.35972659 0.41740935 5.35675618
44.39947090 1.46145521 4.49593675
42.36550596 3.00919113 3.08439155
44.79619121 12.99189290 1.66731959
39.46092524 3.32726719 1.08471097
42.48755477 14.68862306 0.50410230
41.01776301 5.25888839 1.11690617
44.57928698 2.02688930 1.95274235
52.80939774 7.15625059 9.45783115
48.38159826 11.92803760 10.51849089
47.18935738 0.29446570 9.03516185
53.52328570 12.99133936 0.14471621
52.19419359 15.18486045 9.74135086
52.56307756 9.58157690 8.44677231
48.24671210 12.21150075 7.93917142
46.75347746 1.30543499 6.28740864
38.35765766 5.25435791 6.99117067
49.16840744 0.31933023 6.80814601
47.43013234 11.44676998 3.70446041
48.63766131 9.41614348 4.88607703
47.51654542 1.48941776 2.72436927
47.65696832 14.99682931 4.78248243
50.91365088 9.79927474 1.81891163
47.19386340 14.28676026 0.63904665
49.51428873 12.61046026 1.46787486
46.68206955 1.01096372 0.28326785
51.28713029 15.12126163 0.85168973
30.09560156 13.80040187 0.47247372
25.17896850 1.53970491 9.79098802
24.15657572 14.93991775 11.00433527
24.27719602 6.57125004 10.30686718
29.19467246 -0.36443871 10.06206621
27.88619627 3.04878430 9.35362263
23.90960334 2.41441498 7.31085172
27.12351300 0.95599521 7.93579188
24.13236501 5.38561504 7.29335053
31.29437521 0.58998477 8.86559807
28.42456833 3.43503350 5.66900292
28.34003783 14.22139572 6.20416006
23.81825946 0.45463540 5.14899932
25.73900184 6.61265682 3.48485953
31.61542211 2.18521708 6.81977811
27.96137398 2.78134243 2.68624414
30.10072663 12.04730570 2.33498835
25.73572389 2.50576608 1.13327434
27.07206649 0.19734921 2.60087359
24.44952648 4.84380951 0.52528713
30.06504156 1.45997366 2.89887849
29.78045218 2.92067393 0.81574339
36.75576661 10.59885831 0.81190111
32.28771976 13.74129432 8.88406262
33.60075593 0.05707593 9.67135195
36.90928048 12.57040875 10.98948836
35.69631807 13.95318576 9.22687908
36.76147989 9.28923058 8.00919753
33.31241218 15.05370949 4.97484412
34.15192602 12.29582933 7.95477736
38.02510479 12.72366750 8.61212519
36.67868242 -0.23028766 6.98922916
36.76971485 9.33468578 5.39118975
31.58735295 13.33427032 4.04698173
34.31551888 11.62124255 5.02277612
38.13857944 14.89624973 5.08034557
35.78043535 0.20222760 4.04654253
37.40485266 10.41125270 3.16230599
33.06309852 14.67196307 2.06627033
32.96201331 12.07634068 2.45289045
32.86071378 1.88401094 11.30417838
36.69554319 12.63758428 2.25179636
37.83503471 0.12276332 11.44365239
29.77190346 4.72825094 8.97059397
28.05023396 9.29057383 10.07863733
26.19032095 11.56655216 10.63086312
31.20342218 9.61327275 9.85358166
29.40053096 6.69215699 7.48131491
24.20198516 11.56334323 7.26778390
27.14650257 7.99286937 7.85436428
24.88694669 13.52324536 5.38892636
29.70154554 11.11804356 8.55265349
28.28000482 11.77736586 6.64461777
29.78041132 6.83188960 3.64049176
23.04379192 11.02337624 3.19914393
24.69307521 7.50154500 5.76524495
30.02342581 9.28514721 4.35969420
27.90477079 10.82023530 3.42144052
30.75635315 5.16478108 1.70491173
24.82784342 10.51413409 1.13608967
28.46279434 7.18157307 0.45273806
26.71666435 13.13065871 1.50102263
30.93171101 9.76147672 1.94768348
38.04508238 15.15560962 9.04095402
34.39776129 3.66805666 10.58464407
33.11520417 8.04090677 9.02420002
38.37657678 4.64841091 11.04116736
37.06666514 7.28741854 9.60359107
37.47020038 1.84132925 8.22689363
34.39715227 4.40617635 8.17027858
32.78028766 9.49937092 6.36157676
53.53715993 13.54605373 7.96740369
34.85374446 8.16190842 6.77876350
32.98828237 3.58409255 3.87745779
34.17301605 1.72290741 5.19309719
33.33792112 9.31842415 2.68030193
33.71793639 7.07840301 4.70661995
37.23561743 2.73808341 1.88377269
33.40556927 6.44995539 0.73141024
35.70132288 4.93607320 1.54824922
32.65271213 8.78720636 0.13871671
36.94558846 7.16602102 0.86614818
44.74633048 5.01642127 6.55264414
38.11936274 8.04216243 3.81157965
43.46236720 3.20467440 11.27997160
45.91724929 11.89512781 8.48515469
46.03559769 9.55450107 4.45712320
41.01921542 2.70305529 8.27461854
43.59445878 5.49489605 8.38930331
51.85077770 13.78155268 2.96320243
45.80183732 3.92898090 0.66035005
45.04076758 13.25786499 6.92864154
46.69051728 11.92857819 6.02244554
50.01387970 11.17655434 3.62266398
51.19774378 12.51218602 5.43339777
53.62861713 0.18930789 1.77162557
30.65743807 12.85416894 6.53212260
52.97983406 0.16047132 4.22741813
29.45900825 10.97474686 11.31087628
32.01496322 3.93417413 8.72598332
32.01798830 1.34989513 4.23470229
26.86717241 10.71745667 8.40907651
29.79323787 13.60043376 8.49325228
37.20116815 5.96344622 3.19117066
31.86139924 11.58417076 0.41119183
31.21210273 5.24481009 7.05473754
32.93969366 4.04825651 6.25889833
35.25681792 2.98723002 3.13858995
36.90608888 4.84763192 5.13349474
38.95875785 8.14722814 1.71989066
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 251621
k-point 2 : 0.0000 0.0000 0.5000 plane waves: 251626
maximum and minimum number of plane-waves per node : 251626 251621
maximum number of plane-waves: 251626
maximum index in each direction:
IXMAX= 125 IYMAX= 25 IZMAX= 18
IXMIN= -125 IYMIN= -25 IZMIN= -19
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 504 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 3241426. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 60608. kBytes
fftplans : 122607. kBytes
grid : 315463. kBytes
one-center: 1376. kBytes
wavefun : 2711372. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX =251 NGY = 51 NGZ = 37
(NGX =756 NGY =160 NGZ =112)
gives a total of 473637 points
initial charge density was supplied: