Good evening, I was trying to use dencar command denchar -k 3 -w 4 file.fdf which will plot only the wave-function with (original) index 4 of the third k-point in the (WFSX) file. But when I tried to use it in denchar 2.2 it just would not go through the specified k point nor wave function. Is there a reason?? Here is my proof in the update file where I used the command : denchar -k 3 -w 4 file.fdf >update.txt. Denchar works but not as commanded Any advice ? Thank you and looking forward to your reply. EL-abed
El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006
sSpecies number: 1 Atomic number: 15 Label: P
Species number: 2 Atomic number: 6 Label: C
iodm: Reading Density Matrix from file
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* WELCOME TO DENCHAR *
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DENCHAR version: 2.2
You are running DENCHAR for system: zeroPG
You have chosen the 3D mode. Values of the functions
will be given in a 3D grid, in Gaussian Cube format
Number of points in the x-direction :
100
Number of points in the y-direction :
100
Number of points in the z-direction :
100
Minimum value of the x-component of the window :
0.00000 bohrs
Maximum value of the x-component of the window :
18.89727 bohrs
Minimum value of the y-component of the window :
0.00000 bohrs
Maximum value of the y-component of the window :
115.27334 bohrs
Minimum value of the z-component of the window :
0.00000 bohrs
Maximum value of the z-component of the window :
37.79454 bohrs
The options you have chosen to generate the plane
are the following:
Option to generate the plane : NormalVector
Components of the normal vector :
0.00000 0.00000 1.00000
Origin of the plane :
0.00000 0.00000 0.00000
Another point to define the X direction :
1.88973 0.00000 0.00000
Unit of the charge density in output files :
Electrons/(bohr**3)
Atomic coordinates in the in-plane reference frame
Atomic Index Atomic coordinates
1 6.2320 3.6261 28.3638
2 6.2308 12.3672 28.3635
3 6.2278 21.1014 28.3553
4 6.2323 29.8201 28.3490
5 6.2330 38.5447 28.3638
6 6.2342 47.2869 28.3829
7 6.2359 56.0474 28.3727
8 6.2379 64.7939 28.3439
9 6.2385 73.5125 28.3402
10 6.2371 82.2346 28.3595
11 6.2358 90.9715 28.3730
12 6.2343 99.7225 28.3714
13 6.2329 108.4669 28.3605
14 12.4706 3.6246 28.3668
15 12.4709 12.3646 28.3644
16 12.4672 21.1027 28.3588
17 12.4697 29.8237 28.3532
18 12.4674 38.5460 28.3672
19 12.4661 47.2884 28.3876
20 12.4647 56.0500 28.3778
21 12.4662 64.7938 28.3457
22 12.4661 73.5138 28.3413
23 12.4663 82.2356 28.3615
24 12.4676 90.9726 28.3751
25 12.4689 99.7238 28.3745
26 12.4702 108.4683 28.3635
27 18.6986 3.6226 28.3613
28 18.6998 12.3653 28.3536
29 18.7059 29.8234 28.3416
30 18.7036 38.5481 28.3588
31 18.7014 47.2922 28.3795
32 18.7007 56.0518 28.3760
33 18.6977 64.7953 28.3535
34 18.6969 73.5126 28.3527
35 18.6969 82.2334 28.3712
36 18.6968 90.9693 28.3844
37 18.6970 99.7202 28.3784
38 18.6974 108.4641 28.3644
39 18.7000 5.0922 24.2208
40 18.6993 57.5093 24.2313
41 18.6978 66.2462 24.2066
42 18.6973 74.9743 24.2115
43 18.6970 83.6992 24.2318
44 18.6968 92.4383 24.2465
45 18.6970 101.1825 24.2383
46 18.6974 109.9323 24.2248
47 6.2360 5.0939 24.2249
48 6.2321 13.8301 24.2236
49 6.2346 22.5499 24.2110
50 6.2367 31.2784 24.2104
51 6.2355 40.0191 24.2304
52 6.2347 48.7626 24.2484
53 6.2345 57.5092 24.2328
54 6.2345 66.2482 24.2016
55 6.2351 74.9764 24.2029
56 6.2346 83.7011 24.2233
57 6.2359 92.4397 24.2382
58 6.2362 101.1845 24.2339
59 6.2353 109.9333 24.2228
60 12.4688 5.0903 24.2222
61 12.4663 13.8238 24.2195
62 12.4693 22.5505 24.2126
63 12.4730 31.2797 24.2121
64 12.4720 40.0189 24.2303
65 12.4717 48.7657 24.2493
66 12.4698 57.5106 24.2315
67 12.4696 66.2474 24.1976
68 12.4689 74.9759 24.1976
69 12.4681 83.7000 24.2193
70 12.4680 92.4384 24.2334
71 12.4674 101.1830 24.2297
72 12.4672 109.9321 24.2195
73 3.1164 0.7216 28.3620
74 3.1151 9.4627 28.3600
75 3.1088 18.2003 28.3547
76 3.1161 26.9166 28.3370
77 3.1153 35.6418 28.3441
78 3.1143 44.3854 28.3707
79 3.1160 53.1461 28.3845
80 3.1175 61.8940 28.3672
81 3.1182 70.6131 28.3499
82 3.1182 79.3334 28.3575
83 3.1179 88.0692 28.3688
84 3.1175 96.8195 28.3730
85 3.1167 105.5637 28.3638
86 9.3507 0.7233 28.3721
87 9.3505 9.4645 28.3727
88 9.3476 18.2001 28.3685
89 9.3523 26.9200 28.3497
90 9.3507 35.6420 28.3517
91 9.3507 44.3825 28.3738
92 9.3511 53.1430 28.3805
93 9.3518 61.8900 28.3577
94 9.3529 70.6096 28.3377
95 9.3522 79.3313 28.3467
96 9.3522 88.0686 28.3612
97 9.3522 96.8199 28.3732
98 9.3520 105.5657 28.3683
99 15.5843 0.7185 28.3659
100 15.5869 9.4606 28.3677
101 15.5814 18.1964 28.3585
102 15.5893 26.9237 28.3445
103 15.5882 35.6464 28.3534
104 15.5869 44.3882 28.3781
105 15.5848 53.1488 28.3907
106 15.5834 61.8907 28.3677
107 15.5811 70.6094 28.3498
108 15.5805 79.3298 28.3593
109 15.5805 88.0652 28.3712
110 15.5815 96.8160 28.3767
111 15.5825 105.5603 28.3661
112 3.1162 7.9992 24.2218
113 3.1117 16.7336 24.2157
114 3.1149 25.4529 24.1974
115 3.1186 34.1833 24.2014
116 3.1172 42.9229 24.2298
117 3.1175 51.6681 24.2493
118 3.1181 60.4159 24.2346
119 3.1165 69.1533 24.2104
120 3.1159 77.8808 24.2145
121 3.1150 86.6064 24.2275
122 3.1152 95.3445 24.2357
123 3.1149 104.0888 24.2280
124 3.1146 112.8382 24.2234
125 9.3532 8.0003 24.2338
126 9.3507 16.7351 24.2286
127 9.3519 25.4591 24.2079
128 9.3539 34.1874 24.2065
129 9.3536 42.9268 24.2290
130 9.3521 51.6708 24.2423
131 9.3521 60.4164 24.2228
132 9.3525 69.1537 24.1961
133 9.3521 77.8811 24.2019
134 9.3518 86.6062 24.2183
135 9.3520 95.3457 24.2345
136 9.3521 104.0916 24.2319
137 9.3514 112.8408 24.2326
138 15.5863 7.9988 24.2255
139 15.5802 16.7353 24.2172
140 15.5836 25.4611 24.2015
141 15.5862 34.1905 24.2078
142 15.5842 42.9309 24.2334
143 15.5820 51.6788 24.2523
144 15.5844 60.4188 24.2304
145 15.5839 69.1569 24.2055
146 15.5838 77.8847 24.2106
147 15.5837 86.6091 24.2246
148 15.5843 95.3482 24.2338
149 15.5850 104.0922 24.2253
150 15.5849 112.8412 24.2226
151 2.4333 4.1087 17.4688
152 2.4330 12.2215 17.4985
153 2.4338 20.3373 17.5090
154 2.4345 28.4512 17.4953
155 2.4353 36.5649 17.4688
156 2.4350 44.6772 17.4435
157 2.4347 52.7883 17.4299
158 2.4340 60.8989 17.4297
159 2.4325 69.0113 17.4357
160 2.4330 77.1273 17.4383
161 2.4336 85.2418 17.4339
162 2.4335 93.3546 17.4280
163 2.4337 101.4658 17.4273
164 2.4338 109.5756 17.4396
165 7.1086 4.1095 17.4341
166 7.1084 12.2218 17.4474
167 7.1093 20.3373 17.4521
168 7.1100 28.4512 17.4442
169 7.1106 36.5643 17.4370
170 7.1101 44.6761 17.4348
171 7.1099 52.7873 17.4440
172 7.1090 60.8986 17.4667
173 7.1075 69.0116 17.4902
174 7.1081 77.1271 17.4976
175 7.1088 85.2420 17.4854
176 7.1089 93.3552 17.4621
177 7.1089 101.4665 17.4396
178 7.1091 109.5766 17.4281
179 11.7842 4.1098 17.4305
180 11.7835 12.2218 17.4419
181 11.7839 20.3372 17.4462
182 11.7851 28.4514 17.4394
183 11.7856 36.5647 17.4340
184 11.7857 44.6766 17.4340
185 11.7862 52.7874 17.4462
186 11.7851 60.8984 17.4703
187 11.7848 69.0116 17.4964
188 11.7849 77.1271 17.5043
189 11.7853 85.2420 17.4914
190 11.7854 93.3553 17.4660
191 11.7851 101.4667 17.4415
192 11.7849 109.5770 17.4270
193 16.4595 4.1087 17.4652
194 16.4587 12.2218 17.4931
195 16.4593 20.3374 17.5030
196 16.4605 28.4510 17.4902
197 16.4609 36.5645 17.4659
198 16.4614 44.6769 17.4424
199 16.4614 52.7882 17.4319
200 16.4605 60.8991 17.4328
201 16.4603 69.0114 17.4415
202 16.4602 77.1272 17.4449
203 16.4606 85.2417 17.4401
204 16.4611 93.3546 17.4321
205 16.4607 101.4659 17.4293
206 16.4602 109.5757 17.4385
207 2.4330 6.8118 17.4774
208 2.4332 14.9261 17.5005
209 2.4342 23.0414 17.5028
210 2.4352 31.1558 17.4845
211 2.4348 39.2685 17.4597
212 2.4350 47.3801 17.4394
213 2.4341 55.4913 17.4316
214 2.4329 63.6026 17.4369
215 2.4327 71.7162 17.4441
216 2.4335 79.8308 17.4441
217 2.4338 87.9456 17.4362
218 2.4334 96.0584 17.4306
219 2.4342 104.1697 17.4308
220 2.4337 112.2788 17.4476
221 7.1085 6.8129 17.4341
222 7.1090 14.9264 17.4444
223 7.1098 23.0408 17.4441
224 7.1105 31.1553 17.4357
225 7.1103 39.2680 17.4318
226 7.1105 47.3797 17.4342
227 7.1098 55.4907 17.4498
228 7.1082 63.6022 17.4778
229 7.1079 71.7164 17.4995
230 7.1087 79.8311 17.5002
231 7.1093 87.9462 17.4807
232 7.1089 96.0585 17.4555
233 7.1093 104.1698 17.4328
234 7.1091 112.2797 17.4259
235 11.7835 6.8128 17.4300
236 11.7835 14.9265 17.4384
237 11.7844 23.0414 17.4381
238 11.7854 31.1558 17.4314
239 11.7854 39.2684 17.4292
240 11.7860 47.3797 17.4343
241 11.7855 55.4905 17.4522
242 11.7848 63.6021 17.4817
243 11.7845 71.7164 17.5057
244 11.7850 79.8310 17.5062
245 11.7855 87.9463 17.4859
246 11.7853 96.0587 17.4584
247 11.7850 104.1700 17.4334
248 11.7843 112.2798 17.4235
249 16.4588 6.8122 17.4736
250 16.4587 14.9263 17.4947
251 16.4599 23.0414 17.4967
252 16.4607 31.1552 17.4798
253 16.4608 39.2680 17.4570
254 16.4616 47.3801 17.4392
255 16.4608 55.4914 17.4337
256 16.4605 63.6029 17.4407
257 16.4602 71.7162 17.4503
258 16.4604 79.8308 17.4501
259 16.4610 87.9457 17.4414
260 16.4608 96.0582 17.4335
261 16.4604 104.1696 17.4315
262 16.4596 112.2788 17.4453
263 0.0954 2.7569 17.4708
264 0.0945 10.8688 17.5042
265 0.0949 18.9842 17.5178
266 0.0960 27.0985 17.5061
267 0.0967 35.2130 17.4767
268 0.0970 43.3252 17.4459
269 0.0969 51.4357 17.4267
270 0.0961 59.5465 17.4204
271 0.0951 67.6589 17.4250
272 0.0952 75.7744 17.4295
273 0.0959 83.8881 17.4289
274 0.0961 92.0017 17.4260
275 0.0957 100.1133 17.4282
276 0.0958 108.2246 17.4405
277 4.7709 2.7568 17.4515
278 4.7707 10.8687 17.4728
279 4.7716 18.9842 17.4816
280 4.7723 27.0984 17.4716
281 4.7729 35.2121 17.4530
282 4.7718 43.3241 17.4375
283 4.7719 51.4349 17.4325
284 4.7715 59.5458 17.4418
285 4.7696 67.6582 17.4578
286 4.7700 75.7740 17.4666
287 4.7709 83.8882 17.4618
288 4.7710 92.0021 17.4490
289 4.7714 100.1134 17.4380
290 4.7715 108.2245 17.4360
291 9.4465 2.7568 17.4282
292 9.4457 10.8687 17.4356
293 9.4460 18.9842 17.4381
294 9.4473 27.0983 17.4307
295 9.4481 35.2119 17.4252
296 9.4479 43.3238 17.4272
297 9.4483 51.4349 17.4401
298 9.4470 59.5464 17.4670
299 9.4460 67.6585 17.4989
300 9.4462 75.7739 17.5137
301 9.4469 83.8886 17.5049
302 9.4471 92.0027 17.4795
303 9.4468 100.1141 17.4521
304 9.4470 108.2249 17.4310
305 14.1215 2.7565 17.4468
306 14.1207 10.8685 17.4659
307 14.1213 18.9842 17.4734
308 14.1227 27.0986 17.4642
309 14.1232 35.2125 17.4485
310 14.1233 43.3243 17.4356
311 14.1238 51.4349 17.4350
312 14.1229 59.5460 17.4464
313 14.1226 67.6584 17.4658
314 14.1225 75.7740 17.4761
315 14.1231 83.8882 17.4705
316 14.1234 92.0022 17.4551
317 14.1225 100.1138 17.4413
318 14.1223 108.2247 17.4351
319 0.0954 0.0532 17.4603
320 0.0947 8.1646 17.4926
321 0.0946 16.2798 17.5122
322 0.0957 24.3948 17.5090
323 0.0966 32.5091 17.4849
324 0.0964 40.6212 17.4553
325 0.0971 48.7324 17.4335
326 0.0962 56.8433 17.4244
327 0.0954 64.9558 17.4284
328 0.0951 73.0704 17.4351
329 0.0958 81.1839 17.4367
330 0.0962 89.2981 17.4322
331 0.0957 97.4104 17.4311
332 0.0960 105.5223 17.4371
333 4.7713 0.0534 17.4433
334 4.7705 8.1648 17.4621
335 4.7713 16.2798 17.4755
336 4.7724 24.3943 17.4719
337 4.7733 32.5088 17.4559
338 4.7723 40.6209 17.4408
339 4.7722 48.7318 17.4331
340 4.7718 56.8427 17.4390
341 4.7704 64.9548 17.4564
342 4.7700 73.0698 17.4702
343 4.7708 81.1840 17.4704
344 4.7713 89.2983 17.4573
345 4.7710 97.4103 17.4433
346 4.7719 105.5223 17.4345
347 9.4467 0.0533 17.4231
348 9.4460 8.1650 17.4267
349 9.4460 16.2803 17.4313
350 9.4468 24.3944 17.4271
351 9.4477 32.5085 17.4207
352 9.4476 40.6207 17.4225
353 9.4484 48.7320 17.4330
354 9.4474 56.8429 17.4571
355 9.4463 64.9547 17.4917
356 9.4461 73.0697 17.5153
357 9.4467 81.1842 17.5137
358 9.4473 89.2988 17.4897
359 9.4467 97.4106 17.4600
360 9.4470 105.5219 17.4331
361 14.1215 0.0530 17.4391
362 14.1207 8.1647 17.4559
363 14.1209 16.2799 17.4672
364 14.1221 24.3946 17.4636
365 14.1231 32.5089 17.4501
366 14.1229 40.6208 17.4377
367 14.1235 48.7318 17.4338
368 14.1228 56.8427 17.4425
369 14.1224 64.9548 17.4626
370 14.1223 73.0697 17.4793
371 14.1228 81.1839 17.4787
372 14.1234 89.2984 17.4638
373 14.1229 97.4106 17.4468
374 14.1224 105.5221 17.4348
375 18.6945 21.1024 28.3472
376 18.6956 13.8285 24.2116
377 18.6962 22.5508 24.2022
378 18.7001 31.2805 24.2010
379 18.6980 40.0198 24.2225
380 18.6958 48.7674 24.2420
381 18.7977 2.7569 17.4708
382 18.7968 10.8688 17.5042
383 18.7972 18.9842 17.5178
384 18.7983 27.0985 17.5061
385 18.7990 35.2130 17.4767
386 18.7992 43.3252 17.4459
387 18.7992 51.4357 17.4267
388 18.7984 59.5465 17.4204
389 18.7973 67.6589 17.4250
390 18.7974 75.7744 17.4295
391 18.7982 83.8881 17.4289
392 18.7984 92.0017 17.4260
393 18.7979 100.1133 17.4282
394 18.7981 108.2246 17.4405
395 18.7977 0.0532 17.4603
396 18.7969 8.1646 17.4926
397 18.7969 16.2798 17.5122
398 18.7979 24.3948 17.5090
399 18.7988 32.5091 17.4849
400 18.7986 40.6212 17.4553
401 18.7994 48.7324 17.4335
402 18.7985 56.8433 17.4244
403 18.7976 64.9558 17.4284
404 18.7973 73.0704 17.4351
405 18.7980 81.1839 17.4367
406 18.7984 89.2981 17.4322
407 18.7980 97.4104 17.4311
408 18.7982 105.5223 17.4371
409 6.2320 117.2051 28.3638
410 6.2308 125.9462 28.3635
411 12.4706 117.2036 28.3668
412 12.4709 125.9436 28.3644
413 18.6986 117.2016 28.3613
414 18.6998 125.9443 28.3536
415 18.7000 118.6712 24.2208
416 6.2360 118.6729 24.2249
417 12.4688 118.6693 24.2222
418 3.1164 114.3006 28.3620
419 3.1151 123.0417 28.3600
420 9.3507 114.3023 28.3721
421 9.3505 123.0435 28.3727
422 15.5843 114.2975 28.3659
423 15.5869 123.0396 28.3677
424 3.1162 121.5782 24.2218
425 9.3532 121.5793 24.2338
426 15.5863 121.5778 24.2255
427 2.4333 117.6877 17.4688
428 2.4330 125.8005 17.4985
429 7.1086 117.6885 17.4341
430 7.1084 125.8008 17.4474
431 11.7842 117.6888 17.4305
432 11.7835 125.8008 17.4419
433 16.4595 117.6877 17.4652
434 16.4587 125.8008 17.4931
435 2.4330 120.3908 17.4774
436 7.1085 120.3919 17.4341
437 11.7835 120.3918 17.4300
438 16.4588 120.3912 17.4736
439 0.0954 116.3360 17.4708
440 0.0945 124.4478 17.5042
441 4.7709 116.3358 17.4515
442 4.7707 124.4477 17.4728
443 9.4465 116.3358 17.4282
444 9.4457 124.4477 17.4356
445 14.1215 116.3355 17.4468
446 14.1207 124.4475 17.4659
447 0.0954 113.6322 17.4603
448 0.0947 121.7437 17.4926
449 4.7713 113.6324 17.4433
450 4.7705 121.7438 17.4621
451 9.4467 113.6323 17.4231
452 9.4460 121.7440 17.4267
453 14.1215 113.6321 17.4391
454 14.1207 121.7437 17.4559
455 18.7977 116.3360 17.4708
456 18.7968 124.4478 17.5042
457 18.7977 113.6322 17.4603
458 18.7969 121.7437 17.4926
You are now computing charge density on the grid
Generating Charge Density values on the grid now....
Please, wait....
Your output files are:
zeroPG.DRHO.cube
zeroPG.RHO.UP.cube
zeroPG.RHO.DOWN.cube
zeroPG.RHO.UPminusDOWN.cube
zeroPG.RHO.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 1
Please, wait....
Your output files are:
zeroPG.K1.WF1.UP.REAL.cube
zeroPG.K1.WF1.UP.IMAG.cube
zeroPG.K1.WF1.DOWN.REAL.cube
zeroPG.K1.WF1.DOWN.IMAG.cube
zeroPG.K1.WF1.UP.MOD.cube
zeroPG.K1.WF1.UP.PHASE.cube
zeroPG.K1.WF1.DOWN.MOD.cube
zeroPG.K1.WF1.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 2
Please, wait....
Your output files are:
zeroPG.K1.WF2.UP.REAL.cube
zeroPG.K1.WF2.UP.IMAG.cube
zeroPG.K1.WF2.DOWN.REAL.cube
zeroPG.K1.WF2.DOWN.IMAG.cube
zeroPG.K1.WF2.UP.MOD.cube
zeroPG.K1.WF2.UP.PHASE.cube
zeroPG.K1.WF2.DOWN.MOD.cube
zeroPG.K1.WF2.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 3
Please, wait....
Your output files are:
zeroPG.K1.WF3.UP.REAL.cube
zeroPG.K1.WF3.UP.IMAG.cube
zeroPG.K1.WF3.DOWN.REAL.cube
zeroPG.K1.WF3.DOWN.IMAG.cube
zeroPG.K1.WF3.UP.MOD.cube
zeroPG.K1.WF3.UP.PHASE.cube
zeroPG.K1.WF3.DOWN.MOD.cube
zeroPG.K1.WF3.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 4
Please, wait....
Your output files are:
zeroPG.K1.WF4.UP.REAL.cube
zeroPG.K1.WF4.UP.IMAG.cube
zeroPG.K1.WF4.DOWN.REAL.cube
zeroPG.K1.WF4.DOWN.IMAG.cube
zeroPG.K1.WF4.UP.MOD.cube
zeroPG.K1.WF4.UP.PHASE.cube
zeroPG.K1.WF4.DOWN.MOD.cube
zeroPG.K1.WF4.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 5
Please, wait....
Your output files are:
zeroPG.K1.WF5.UP.REAL.cube
zeroPG.K1.WF5.UP.IMAG.cube
zeroPG.K1.WF5.DOWN.REAL.cube
zeroPG.K1.WF5.DOWN.IMAG.cube
zeroPG.K1.WF5.UP.MOD.cube
zeroPG.K1.WF5.UP.PHASE.cube
zeroPG.K1.WF5.DOWN.MOD.cube
zeroPG.K1.WF5.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 6
Please, wait....
Your output files are:
zeroPG.K1.WF6.UP.REAL.cube
zeroPG.K1.WF6.UP.IMAG.cube
zeroPG.K1.WF6.DOWN.REAL.cube
zeroPG.K1.WF6.DOWN.IMAG.cube
zeroPG.K1.WF6.UP.MOD.cube
zeroPG.K1.WF6.UP.PHASE.cube
zeroPG.K1.WF6.DOWN.MOD.cube
zeroPG.K1.WF6.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 7
Please, wait....
Your output files are:
zeroPG.K1.WF7.UP.REAL.cube
zeroPG.K1.WF7.UP.IMAG.cube
zeroPG.K1.WF7.DOWN.REAL.cube
zeroPG.K1.WF7.DOWN.IMAG.cube
zeroPG.K1.WF7.UP.MOD.cube
zeroPG.K1.WF7.UP.PHASE.cube
zeroPG.K1.WF7.DOWN.MOD.cube
zeroPG.K1.WF7.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 8
Please, wait....
Your output files are:
zeroPG.K1.WF8.UP.REAL.cube
zeroPG.K1.WF8.UP.IMAG.cube
zeroPG.K1.WF8.DOWN.REAL.cube
zeroPG.K1.WF8.DOWN.IMAG.cube
zeroPG.K1.WF8.UP.MOD.cube
zeroPG.K1.WF8.UP.PHASE.cube
zeroPG.K1.WF8.DOWN.MOD.cube
zeroPG.K1.WF8.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 9
Please, wait....
Your output files are:
zeroPG.K1.WF9.UP.REAL.cube
zeroPG.K1.WF9.UP.IMAG.cube
zeroPG.K1.WF9.DOWN.REAL.cube
zeroPG.K1.WF9.DOWN.IMAG.cube
zeroPG.K1.WF9.UP.MOD.cube
zeroPG.K1.WF9.UP.PHASE.cube
zeroPG.K1.WF9.DOWN.MOD.cube
zeroPG.K1.WF9.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 10
Please, wait....
Your output files are:
zeroPG.K1.WF10.UP.REAL.cube
zeroPG.K1.WF10.UP.IMAG.cube
zeroPG.K1.WF10.DOWN.REAL.cube
zeroPG.K1.WF10.DOWN.IMAG.cube
zeroPG.K1.WF10.UP.MOD.cube
zeroPG.K1.WF10.UP.PHASE.cube
zeroPG.K1.WF10.DOWN.MOD.cube
zeroPG.K1.WF10.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 11
Please, wait....
Your output files are:
zeroPG.K1.WF11.UP.REAL.cube
zeroPG.K1.WF11.UP.IMAG.cube
zeroPG.K1.WF11.DOWN.REAL.cube
zeroPG.K1.WF11.DOWN.IMAG.cube
zeroPG.K1.WF11.UP.MOD.cube
zeroPG.K1.WF11.UP.PHASE.cube
zeroPG.K1.WF11.DOWN.MOD.cube
zeroPG.K1.WF11.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 12
Please, wait....
Your output files are:
zeroPG.K1.WF12.UP.REAL.cube
zeroPG.K1.WF12.UP.IMAG.cube
zeroPG.K1.WF12.DOWN.REAL.cube
zeroPG.K1.WF12.DOWN.IMAG.cube
zeroPG.K1.WF12.UP.MOD.cube
zeroPG.K1.WF12.UP.PHASE.cube
zeroPG.K1.WF12.DOWN.MOD.cube
zeroPG.K1.WF12.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 13
Please, wait....
Your output files are:
zeroPG.K1.WF13.UP.REAL.cube
zeroPG.K1.WF13.UP.IMAG.cube
zeroPG.K1.WF13.DOWN.REAL.cube
zeroPG.K1.WF13.DOWN.IMAG.cube
zeroPG.K1.WF13.UP.MOD.cube
zeroPG.K1.WF13.UP.PHASE.cube
zeroPG.K1.WF13.DOWN.MOD.cube
zeroPG.K1.WF13.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 14
Please, wait....
Your output files are:
zeroPG.K1.WF14.UP.REAL.cube
zeroPG.K1.WF14.UP.IMAG.cube
zeroPG.K1.WF14.DOWN.REAL.cube
zeroPG.K1.WF14.DOWN.IMAG.cube
zeroPG.K1.WF14.UP.MOD.cube
zeroPG.K1.WF14.UP.PHASE.cube
zeroPG.K1.WF14.DOWN.MOD.cube
zeroPG.K1.WF14.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 15
Please, wait....
Your output files are:
zeroPG.K1.WF15.UP.REAL.cube
zeroPG.K1.WF15.UP.IMAG.cube
zeroPG.K1.WF15.DOWN.REAL.cube
zeroPG.K1.WF15.DOWN.IMAG.cube
zeroPG.K1.WF15.UP.MOD.cube
zeroPG.K1.WF15.UP.PHASE.cube
zeroPG.K1.WF15.DOWN.MOD.cube
zeroPG.K1.WF15.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 16
Please, wait....
Your output files are:
zeroPG.K1.WF16.UP.REAL.cube
zeroPG.K1.WF16.UP.IMAG.cube
zeroPG.K1.WF16.DOWN.REAL.cube
zeroPG.K1.WF16.DOWN.IMAG.cube
zeroPG.K1.WF16.UP.MOD.cube
zeroPG.K1.WF16.UP.PHASE.cube
zeroPG.K1.WF16.DOWN.MOD.cube
zeroPG.K1.WF16.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 17
Please, wait....
Your output files are:
zeroPG.K1.WF17.UP.REAL.cube
zeroPG.K1.WF17.UP.IMAG.cube
zeroPG.K1.WF17.DOWN.REAL.cube
zeroPG.K1.WF17.DOWN.IMAG.cube
zeroPG.K1.WF17.UP.MOD.cube
zeroPG.K1.WF17.UP.PHASE.cube
zeroPG.K1.WF17.DOWN.MOD.cube
zeroPG.K1.WF17.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 18
Please, wait....
Your output files are:
zeroPG.K1.WF18.UP.REAL.cube
zeroPG.K1.WF18.UP.IMAG.cube
zeroPG.K1.WF18.DOWN.REAL.cube
zeroPG.K1.WF18.DOWN.IMAG.cube
zeroPG.K1.WF18.UP.MOD.cube
zeroPG.K1.WF18.UP.PHASE.cube
zeroPG.K1.WF18.DOWN.MOD.cube
zeroPG.K1.WF18.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 19
Please, wait....
Your output files are:
zeroPG.K1.WF19.UP.REAL.cube
zeroPG.K1.WF19.UP.IMAG.cube
zeroPG.K1.WF19.DOWN.REAL.cube
zeroPG.K1.WF19.DOWN.IMAG.cube
zeroPG.K1.WF19.UP.MOD.cube
zeroPG.K1.WF19.UP.PHASE.cube
zeroPG.K1.WF19.DOWN.MOD.cube
zeroPG.K1.WF19.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 20
Please, wait....
Your output files are:
zeroPG.K1.WF20.UP.REAL.cube
zeroPG.K1.WF20.UP.IMAG.cube
zeroPG.K1.WF20.DOWN.REAL.cube
zeroPG.K1.WF20.DOWN.IMAG.cube
zeroPG.K1.WF20.UP.MOD.cube
zeroPG.K1.WF20.UP.PHASE.cube
zeroPG.K1.WF20.DOWN.MOD.cube
zeroPG.K1.WF20.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 21
Please, wait....
Your output files are:
zeroPG.K1.WF21.UP.REAL.cube
zeroPG.K1.WF21.UP.IMAG.cube
zeroPG.K1.WF21.DOWN.REAL.cube
zeroPG.K1.WF21.DOWN.IMAG.cube
zeroPG.K1.WF21.UP.MOD.cube
zeroPG.K1.WF21.UP.PHASE.cube
zeroPG.K1.WF21.DOWN.MOD.cube
zeroPG.K1.WF21.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 22
Please, wait....
Your output files are:
zeroPG.K1.WF22.UP.REAL.cube
zeroPG.K1.WF22.UP.IMAG.cube
zeroPG.K1.WF22.DOWN.REAL.cube
zeroPG.K1.WF22.DOWN.IMAG.cube
zeroPG.K1.WF22.UP.MOD.cube
zeroPG.K1.WF22.UP.PHASE.cube
zeroPG.K1.WF22.DOWN.MOD.cube
zeroPG.K1.WF22.DOWN.PHASE.cube
You are now computing Wave Functions on the grid
Generating values of wavefunction on the grid
for k-point 1
for eigenstate number 23
Please, wait....
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
