├── README.md
├── examples
├── NiTe2
│ ├── EIGENVAL
│ ├── KPOINTS
│ ├── POSCAR
│ ├── ebands3d.bxsf
│ └── fs.png
├── SrVO3
│ ├── EIGENVAL
│ ├── KPOINTS
│ ├── POSCAR
│ ├── ebands3d.bxsf
│ └── fs.png
└── copper
│ ├── EIGENVAL
│ ├── KPOINTS
│ ├── OUTCAR
│ ├── POSCAR
│ ├── ebands3d.bxsf
│ ├── fs.png
│ ├── fs_matplotlib_screenshot.jpg
│ ├── fs_matplotlib_screenshot.png
│ ├── fs_mayavi_screenshot.jpg
│ ├── fs_mayavi_screenshot.png
│ ├── fs_uc_mayavi_screenshot.png
│ └── fs_xcrysden_screenshot.png
└── fs.py
/README.md:
--------------------------------------------------------------------------------
1 | # Fermi Surface from VASP calculation
2 |
3 | ## Fermi Surface
4 |
5 | In condensed matter physics, the [Fermi Surface](https://en.wikipedia.org/wiki/Fermi_surface) is the surface of iso-energy in the reciprocal space, the energy of which is referred to as the *Fermi energy* or *Fermi level*. To visualize the Fermi surface, first you have to obtain the band energies in the reciprocal space. For example, one can sample the reciprocal space primitive cell using a uniform k-points grid and then use any *ab initio* code, e.g. *VASP*, to generate the band energies on these uniform grid points. With the band energies on the uniform grid, one can either plot the iso-surface with some coding or just use [Xcrysden](http://www.xcrysden.org/doc/fermi.html) to do the plotting work.
6 |
7 | ## Prerequisites
8 |
9 | The following python library must be installed to run the script
10 |
11 | * [ase](https://wiki.fysik.dtu.dk/ase/ase/io/io.html)
12 | * [spglib](https://atztogo.github.io/spglib/)
13 | * [scikit-image](https://scikit-image.org/)
14 | * [matplotlib [optional]](https://matplotlib.org/)
15 | * [mayavi [optional]](https://docs.enthought.com/mayavi/mayavi/)
16 |
17 | ## Steps to visualize the Fermi surface
18 |
19 | **1. Calculate the band energies using VASP.**
20 |
21 | Note that Gamma-centered `KPOINTS` is required.
22 |
23 | ```
24 | Monkhorst-Pack
25 | 0
26 | Gamma
27 | 21 21 21
28 | 0 0 0
29 | ```
30 |
31 | Moreover, there is *no need* to turn off the symmetry in the `INCAR` file. As is well-known, VASP utilize the symmetry to fold the k-points grid to symmetry-irreducible k-points in the BZ, which will significantly reduce the computation cost. The script use `spglib` to unfold the irreducible k-points in BZ to the uniform k-points grid.
32 |
33 | **2. Visualizing the Fermi surface**
34 |
35 | At this step, use the script `fs.py` to process the `VASP` output files.
36 |
37 | ```
38 | usage: fs.py [-h] [-i EIGVENVAL] [--poscar POSCAR] [--kpoints KPOINTS]
39 | [--plot {xcrys,mpl,mayavi}] [--cell {uc,bz}] [--efermi EFERMI]
40 | [--symprec SYMPREC] [--kmesh KMESH KMESH KMESH]
41 |
42 | optional arguments:
43 | -h, --help show this help message and exit
44 | -i EIGVENVAL Location of the EIGENVAL file. By default, the
45 | KPOINTS/POSCAR are also read from the directory where
46 |
47 |
48 | --kpoints KPOINTS location of VASP KPOINTS
49 | --plot {xcrys,mpl,mayavi}
50 | Fermi surface plotting method
51 |
52 | --efermi EFERMI the Fermi energy
53 | --symprec SYMPREC the symmetry precision used in spglib
54 | --kmesh KMESH KMESH KMESH
55 | the kmesh in the KPOINTS
56 | --interp NEW_KMESH NEW_KMESH NEW_KMESH
57 | the new grid size
58 | ```
59 |
60 | There are **three** different ways to visualize the Fermi surface:
61 |
62 | + Using Xcrysden
63 |
64 | First, you need to generate the `bxsf` file as input for `xcrysden`
65 |
66 | ```bash
67 | fs.py -i EIGENVAL
68 | ```
69 |
70 | then, launch xcrysden
71 |
72 | ```bash
73 | xcrysden --bxsf ebands3d.bxsf
74 | ```
75 |
76 | For example, below is the the Fermi surface of `fcc Cu`
77 |
78 |
79 |
80 |
81 |
82 | + Using Matplotlib
83 |
84 | ```bash
85 | fs.py --plot mpl
86 | ```
87 |
88 |
89 |
90 |
91 |
92 | + Using Mayavi
93 |
94 | ```bash
95 | fs.py --plot mayavi # Fermi Surface in Brillouin Zone
96 | fs.py --plot mayavi --cell uc # Fermi Surface in primitive cell
97 | ```
98 |
99 |
100 |
101 |
102 |
103 |
104 | You can also use `vaspkit` ([tutorial](https://vaspkit.com/tutorials.html#fermi-surface)) to generate `KPOINTS` with given k-spacing. Since the content in `KPOINTS` is quiet different, the script requires to input `kmesh` manually.
105 |
106 | ```bash
107 | fs.py --kmesh 42 42 24 -i EIGENVAL
108 | fs.py --kmesh 42 42 24 --interp 210 210 120 --plot mayavi --efermi 9.05973773
109 | ```
110 |
111 |
112 |
113 |
114 |
115 | ***
116 |
117 | _This file was generated by Remarkable on Thursday, 27. February 2020 04:45PM_
118 |
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/examples/NiTe2/POSCAR:
--------------------------------------------------------------------------------
1 | generated by phonopy
2 | 1.0
3 | 3.7403137504547965 0.0000000000000000 0.0000000000000000
4 | -1.8701568752273983 3.2392067260181032 0.0000000000000000
5 | 0.0000000000000000 0.0000000000000000 5.2659797668000010
6 | Ni Te
7 | 1 2
8 | Direct
9 | 0.0000000000000000 0.0000000000000000 0.4999999999999999
10 | 0.6666666666666666 0.3333333333333333 0.7665059859999999
11 | 0.3333333333333334 0.6666666666666667 0.2334940139999999
12 |
--------------------------------------------------------------------------------
/examples/NiTe2/fs.png:
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https://raw.githubusercontent.com/QijingZheng/VASP_FermiSurface/3fcc498f5a1179063159d7919bc9c9c4502690ba/examples/NiTe2/fs.png
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/examples/SrVO3/KPOINTS:
--------------------------------------------------------------------------------
1 | Monkhorst-Pack
2 | 0
3 | Gamma
4 | 21 21 21
5 | 0 0 0
6 |
--------------------------------------------------------------------------------
/examples/SrVO3/POSCAR:
--------------------------------------------------------------------------------
1 | Sr V O
2 | 1.0000000000000000
3 | 3.9008910000000001 0.0000000000000000 0.0000000000000000
4 | 0.0000000000000000 3.9008910000000001 0.0000000000000000
5 | 0.0000000000000000 0.0000000000000000 3.9008910000000001
6 | Sr V O
7 | 1 1 3
8 | Direct
9 | 0.5000000000000000 0.5000000000000000 0.5000000000000000
10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000
11 | 0.0000000000000000 0.5000000000000000 0.0000000000000000
12 | 0.0000000000000000 0.0000000000000000 0.5000000000000000
13 | 0.5000000000000000 0.0000000000000000 0.0000000000000000
14 |
--------------------------------------------------------------------------------
/examples/SrVO3/fs.png:
--------------------------------------------------------------------------------
https://raw.githubusercontent.com/QijingZheng/VASP_FermiSurface/3fcc498f5a1179063159d7919bc9c9c4502690ba/examples/SrVO3/fs.png
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/examples/copper/EIGENVAL:
--------------------------------------------------------------------------------
1 | 1 1 1000 1
2 | 0.1197732E+02 0.2568176E-09 0.2568176E-09 0.2568176E-09 0.5000000E-15
3 | 1.000000000000000E-004
4 | CAR
5 | fcc copper
6 | 11 286 12
7 |
8 | 0.3742002E-15 0.3742002E-15 0.3742002E-15 0.1079797E-03
9 | 1 -1.835058
10 | 2 4.425966
11 | 3 4.425970
12 | 4 4.425970
13 | 5 5.235326
14 | 6 5.235326
15 | 7 29.895653
16 | 8 32.425637
17 | 9 32.425674
18 | 10 32.425685
19 | 11 34.907028
20 | 12 34.907063
21 |
22 | 0.4761905E-01 0.3712308E-15 0.3712308E-15 0.8638376E-03
23 | 1 -1.753154
24 | 2 4.408741
25 | 3 4.441552
26 | 4 4.441555
27 | 5 5.229121
28 | 6 5.229121
29 | 7 29.445080
30 | 8 31.280182
31 | 9 32.145006
32 | 10 32.145040
33 | 11 35.305804
34 | 12 35.305966
35 |
36 | 0.9523810E-01 0.3816392E-15 0.3816392E-15 0.8638376E-03
37 | 1 -1.509372
38 | 2 4.360421
39 | 3 4.483628
40 | 4 4.483630
41 | 5 5.214598
42 | 6 5.214600
43 | 7 27.566975
44 | 8 30.632301
45 | 9 31.587902
46 | 10 31.587934
47 | 11 36.194588
48 | 12 36.196697
49 |
50 | 0.1428571E+00 0.3747003E-15 0.3747003E-15 0.8638376E-03
51 | 1 -1.110126
52 | 2 4.291853
53 | 3 4.537692
54 | 4 4.537692
55 | 5 5.205372
56 | 6 5.205377
57 | 7 25.138539
58 | 8 30.411216
59 | 9 31.018839
60 | 10 31.019432
61 | 11 36.791820
62 | 12 37.135042
63 |
64 | 0.1904762E+00 0.3747003E-15 0.3747003E-15 0.8638376E-03
65 | 1 -0.568525
66 | 2 4.221556
67 | 3 4.578882
68 | 4 4.578884
69 | 5 5.224137
70 | 6 5.224146
71 | 7 22.606361
72 | 8 30.170305
73 | 9 30.516791
74 | 10 30.516819
75 | 11 36.744348
76 | 12 37.035444
77 |
78 | 0.2380952E+00 0.3191891E-15 0.3191891E-15 0.8638376E-03
79 | 1 0.090024
80 | 2 4.180326
81 | 3 4.584475
82 | 4 4.584478
83 | 5 5.290277
84 | 6 5.290289
85 | 7 19.516059
86 | 8 29.849184
87 | 9 30.102341
88 | 10 30.102347
89 | 11 35.958211
90 | 12 35.958640
91 |
92 | 0.2857143E+00 0.3330669E-15 0.3330669E-15 0.8638376E-03
93 | 1 0.814545
94 | 2 4.219293
95 | 3 4.554659
96 | 4 4.554663
97 | 5 5.398575
98 | 6 5.398590
99 | 7 16.683079
100 | 8 29.473900
101 | 9 29.779113
102 | 10 29.779121
103 | 11 34.854426
104 | 12 34.854505
105 |
106 | 0.3333333E+00 0.3608225E-15 0.3608225E-15 0.8638376E-03
107 | 1 1.504859
108 | 2 4.429809
109 | 3 4.506699
110 | 4 4.506703
111 | 5 5.524138
112 | 6 5.524155
113 | 7 15.810787
114 | 8 29.097676
115 | 9 29.543781
116 | 10 29.543805
117 | 11 33.896447
118 | 12 33.896506
119 |
120 | 0.3809524E+00 0.3053113E-15 0.3053113E-15 0.8638376E-03
121 | 1 2.018655
122 | 2 4.458060
123 | 3 4.458063
124 | 4 4.923506
125 | 5 5.642112
126 | 6 5.642129
127 | 7 13.990619
128 | 8 28.772010
129 | 9 29.388488
130 | 10 29.388531
131 | 11 33.133715
132 | 12 33.133793
133 |
134 | 0.4285714E+00 0.3330669E-15 0.3330669E-15 0.8638376E-03
135 | 1 2.294735
136 | 2 4.419817
137 | 3 4.419821
138 | 4 5.671521
139 | 5 5.732203
140 | 6 5.732222
141 | 7 12.342859
142 | 8 28.535094
143 | 9 29.300381
144 | 10 29.300441
145 | 11 32.599290
146 | 12 32.599392
147 |
148 | 0.4761905E+00 0.3885781E-15 0.3885781E-15 0.8638376E-03
149 | 1 2.400532
150 | 2 4.399172
151 | 3 4.399175
152 | 4 5.780973
153 | 5 5.780993
154 | 6 6.338733
155 | 7 11.255931
156 | 8 28.410922
157 | 9 29.262930
158 | 10 29.263001
159 | 11 32.322336
160 | 12 32.322442
161 |
162 | 0.4761905E-01 0.4761905E-01 0.3729628E-15 0.6478782E-03
163 | 1 -1.725877
164 | 2 4.393979
165 | 3 4.451612
166 | 4 4.451614
167 | 5 5.206392
168 | 6 5.247084
169 | 7 29.510504
170 | 8 31.324889
171 | 9 31.326021
172 | 10 31.973981
173 | 11 35.524491
174 | 12 36.063281
175 |
176 | 0.9523810E-01 0.4761905E-01 0.3712308E-15 0.2591513E-02
177 | 1 -1.536153
178 | 2 4.350749
179 | 3 4.487356
180 | 4 4.489848
181 | 5 5.173795
182 | 6 5.254250
183 | 7 28.328770
184 | 8 30.270869
185 | 9 30.528115
186 | 10 32.242543
187 | 11 35.513852
188 | 12 37.034229
189 |
190 | 0.1428571E+00 0.4761905E-01 0.3747003E-15 0.2591513E-02
191 | 1 -1.188757
192 | 2 4.286449
193 | 3 4.539321
194 | 4 4.543551
195 | 5 5.142541
196 | 6 5.260736
197 | 7 26.013346
198 | 8 29.823048
199 | 9 29.837819
200 | 10 32.675095
201 | 11 35.178116
202 | 12 37.522321
203 |
204 | 0.1904762E+00 0.4761905E-01 0.3885781E-15 0.2591513E-02
205 | 1 -0.694238
206 | 2 4.213534
207 | 3 4.585829
208 | 4 4.591088
209 | 5 5.138037
210 | 6 5.284588
211 | 7 23.530119
212 | 8 29.229828
213 | 9 29.503825
214 | 10 32.805543
215 | 11 34.645575
216 | 12 37.568843
217 |
218 | 0.2380952E+00 0.4761905E-01 0.3747003E-15 0.2591513E-02
219 | 1 -0.073039
220 | 2 4.155954
221 | 3 4.595197
222 | 4 4.609906
223 | 5 5.192615
224 | 6 5.344260
225 | 7 20.732685
226 | 8 28.756736
227 | 9 29.178442
228 | 10 32.391353
229 | 11 34.178714
230 | 12 37.410651
231 |
232 | 0.2857143E+00 0.4761905E-01 0.3191891E-15 0.2591513E-02
233 | 1 0.634416
234 | 2 4.153409
235 | 3 4.560977
236 | 4 4.593057
237 | 5 5.312119
238 | 6 5.440818
239 | 7 17.609459
240 | 8 28.409150
241 | 9 28.865688
242 | 10 31.591365
243 | 11 33.822821
244 | 12 36.541653
245 |
246 | 0.3333333E+00 0.4761905E-01 0.3330669E-15 0.2591513E-02
247 | 1 1.346799
248 | 2 4.274268
249 | 3 4.504726
250 | 4 4.552185
251 | 5 5.477826
252 | 6 5.555294
253 | 7 16.238126
254 | 8 28.192955
255 | 9 28.577748
256 | 10 30.708755
257 | 11 33.512584
258 | 12 35.523560
259 |
260 | 0.3809524E+00 0.4761905E-01 0.3608225E-15 0.2591513E-02
261 | 1 1.928226
262 | 2 4.446721
263 | 3 4.503668
264 | 4 4.607835
265 | 5 5.663696
266 | 6 5.687861
267 | 7 14.659246
268 | 8 28.115437
269 | 9 28.322371
270 | 10 29.896875
271 | 11 33.284847
272 | 12 34.630921
273 |
274 | 0.4285714E+00 0.4761905E-01 0.3885781E-15 0.2591513E-02
275 | 1 2.274677
276 | 2 4.400968
277 | 3 4.460340
278 | 4 5.096330
279 | 5 5.745501
280 | 6 6.019886
281 | 7 12.893465
282 | 8 28.088716
283 | 9 28.184420
284 | 10 29.247132
285 | 11 33.177626
286 | 12 33.884867
287 |
288 | 0.4761905E+00 0.4761905E-01 0.3608225E-15 0.2591513E-02
289 | 1 2.424048
290 | 2 4.374150
291 | 3 4.431156
292 | 4 5.414930
293 | 5 5.786301
294 | 6 6.561485
295 | 7 11.553904
296 | 8 27.833330
297 | 9 28.405954
298 | 10 28.852347
299 | 11 33.207903
300 | 12 33.294720
301 |
302 | -0.4761905E+00 0.4761905E-01 0.4440892E-15 0.2591513E-02
303 | 1 2.455218
304 | 2 4.369667
305 | 3 4.421125
306 | 4 5.495749
307 | 5 5.778657
308 | 6 6.807556
309 | 7 11.132304
310 | 8 27.547196
311 | 9 28.751493
312 | 10 28.780352
313 | 11 32.866921
314 | 12 33.376619
315 |
316 | -0.4285714E+00 0.4761905E-01 0.4163336E-15 0.2591513E-02
317 | 1 2.390809
318 | 2 4.387689
319 | 3 4.432209
320 | 4 5.373327
321 | 5 5.721820
322 | 6 6.395682
323 | 7 11.930654
324 | 8 27.307858
325 | 9 28.880223
326 | 10 29.295590
327 | 11 32.613558
328 | 12 33.673115
329 |
330 | -0.3809524E+00 0.4761905E-01 0.3608225E-15 0.2591513E-02
331 | 1 2.186042
332 | 2 4.425285
333 | 3 4.463101
334 | 4 4.958343
335 | 5 5.622706
336 | 6 5.959299
337 | 7 13.450219
338 | 8 27.174494
339 | 9 29.175336
340 | 10 29.913745
341 | 11 32.566153
342 | 12 34.072460
343 |
344 | -0.3333333E+00 0.4761905E-01 0.3608225E-15 0.2591513E-02
345 | 1 1.758682
346 | 2 4.470109
347 | 3 4.486726
348 | 4 4.509401
349 | 5 5.494245
350 | 6 5.733699
351 | 7 15.292365
352 | 8 27.165573
353 | 9 29.596376
354 | 10 30.550604
355 | 11 32.797463
356 | 12 34.524228
357 |
358 | -0.2857143E+00 0.4761905E-01 0.3608225E-15 0.2591513E-02
359 | 1 1.116769
360 | 2 4.221212
361 | 3 4.530598
362 | 4 4.561437
363 | 5 5.354888
364 | 6 5.572239
365 | 7 16.606175
366 | 8 27.281418
367 | 9 30.100301
368 | 10 31.094270
369 | 11 33.402560
370 | 12 34.941371
371 |
372 | -0.2380952E+00 0.4761905E-01 0.3330669E-15 0.2591513E-02
373 | 1 0.393105
374 | 2 4.150357
375 | 3 4.573983
376 | 4 4.602806
377 | 5 5.230664
378 | 6 5.436041
379 | 7 18.631181
380 | 8 27.516010
381 | 9 30.624536
382 | 10 31.528461
383 | 11 34.373309
384 | 12 35.234622
385 |
386 | -0.1904762E+00 0.4761905E-01 0.3469447E-15 0.2591513E-02
387 | 1 -0.292217
388 | 2 4.177102
389 | 3 4.590067
390 | 4 4.609677
391 | 5 5.152690
392 | 6 5.333040
393 | 7 21.723195
394 | 8 27.862044
395 | 9 31.079841
396 | 10 31.930416
397 | 11 35.413998
398 | 12 35.568059
399 |
400 | -0.1428571E+00 0.4761905E-01 0.3885781E-15 0.2591513E-02
401 | 1 -0.874471
402 | 2 4.243937
403 | 3 4.569639
404 | 4 4.571650
405 | 5 5.136909
406 | 6 5.273600
407 | 7 24.363694
408 | 8 28.315725
409 | 9 31.374646
410 | 10 32.342666
411 | 11 35.590829
412 | 12 36.354045
413 |
414 | -0.9523810E-01 0.4761905E-01 0.3747003E-15 0.2591513E-02
415 | 1 -1.321639
416 | 2 4.317147
417 | 3 4.512712
418 | 4 4.523216
419 | 5 5.162218
420 | 6 5.249933
421 | 7 26.805517
422 | 8 28.903367
423 | 9 31.486007
424 | 10 32.711082
425 | 11 35.560318
426 | 12 35.793027
427 |
428 | -0.4761905E-01 0.4761905E-01 0.3816392E-15 0.1295756E-02
429 | 1 -1.617311
430 | 2 4.376467
431 | 3 4.463696
432 | 4 4.473683
433 | 5 5.198718
434 | 6 5.240920
435 | 7 28.731150
436 | 8 29.988374
437 | 9 31.522028
438 | 10 32.735641
439 | 11 35.018388
440 | 12 35.874053
441 |
442 | 0.9523810E-01 0.9523810E-01 0.3761130E-15 0.6478782E-03
443 | 1 -1.401383
444 | 2 4.301351
445 | 3 4.527403
446 | 4 4.527405
447 | 5 5.123887
448 | 6 5.281124
449 | 7 28.694203
450 | 8 29.581543
451 | 9 29.581563
452 | 10 30.955438
453 | 11 37.034082
454 | 12 37.090803
455 |
456 | 0.1428571E+00 0.9523810E-01 0.3677614E-15 0.2591513E-02
457 | 1 -1.108576
458 | 2 4.233508
459 | 3 4.582885
460 | 4 4.584795
461 | 5 5.074029
462 | 6 5.302291
463 | 7 26.961889
464 | 8 28.762390
465 | 9 29.140132
466 | 10 31.232846
467 | 11 35.477593
468 | 12 37.273005
469 |
470 | 0.1904762E+00 0.9523810E-01 0.3747003E-15 0.2591513E-02
471 | 1 -0.666257
472 | 2 4.156154
473 | 3 4.629221
474 | 4 4.642240
475 | 5 5.055596
476 | 6 5.332353
477 | 7 24.528059
478 | 8 28.077303
479 | 9 28.821216
480 | 10 32.049980
481 | 11 34.100005
482 | 12 37.139859
483 |
484 | 0.2380952E+00 0.9523810E-01 0.3885781E-15 0.2591513E-02
485 | 1 -0.091235
486 | 2 4.084598
487 | 3 4.622809
488 | 4 4.676447
489 | 5 5.119786
490 | 6 5.388743
491 | 7 21.948274
492 | 8 27.531050
493 | 9 28.490368
494 | 10 31.855258
495 | 11 34.018962
496 | 12 36.939859
497 |
498 | 0.2857143E+00 0.9523810E-01 0.3747003E-15 0.2591513E-02
499 | 1 0.583862
500 | 2 4.045720
501 | 3 4.562623
502 | 4 4.674777
503 | 5 5.276342
504 | 6 5.477324
505 | 7 18.844339
506 | 8 27.129049
507 | 9 28.165159
508 | 10 30.732195
509 | 11 34.883470
510 | 12 36.909824
511 |
512 | 0.3333333E+00 0.9523810E-01 0.3191891E-15 0.2591513E-02
513 | 1 1.293746
514 | 2 4.083900
515 | 3 4.483983
516 | 4 4.643714
517 | 5 5.505648
518 | 6 5.583664
519 | 7 16.657272
520 | 8 26.878276
521 | 9 27.826960
522 | 10 29.659901
523 | 11 35.283865
524 | 12 37.371438
525 |
526 | 0.3809524E+00 0.9523810E-01 0.3885781E-15 0.2591513E-02
527 | 1 1.918670
528 | 2 4.253629
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530 | 4 4.598339
531 | 5 5.684956
532 | 6 5.821250
533 | 7 15.442462
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536 | 10 28.848678
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538 | 12 36.372621
539 |
540 | 0.4285714E+00 0.9523810E-01 0.3608225E-15 0.2591513E-02
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566 | 12 35.008918
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568 | -0.4761905E+00 0.9523810E-01 0.4996004E-15 0.2591513E-02
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581 |
582 | -0.4285714E+00 0.9523810E-01 0.4440892E-15 0.2591513E-02
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596 | -0.3809524E+00 0.9523810E-01 0.3885781E-15 0.2591513E-02
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624 | -0.2857143E+00 0.9523810E-01 0.3608225E-15 0.2591513E-02
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638 | -0.2380952E+00 0.9523810E-01 0.3608225E-15 0.2591513E-02
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652 | -0.1904762E+00 0.9523810E-01 0.3608225E-15 0.2591513E-02
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722 | 0.2380952E+00 0.1428571E+00 0.3747003E-15 0.2591513E-02
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735 |
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748 | 12 38.435136
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750 | 0.3333333E+00 0.1428571E+00 0.3885781E-15 0.2591513E-02
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792 | 0.4761905E+00 0.1428571E+00 0.3330669E-15 0.2591513E-02
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806 | -0.4761905E+00 0.1428571E+00 0.4440892E-15 0.2591513E-02
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820 | -0.4285714E+00 0.1428571E+00 0.3885781E-15 0.2591513E-02
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834 | -0.3809524E+00 0.1428571E+00 0.3885781E-15 0.2591513E-02
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848 | -0.3333333E+00 0.1428571E+00 0.3608225E-15 0.2591513E-02
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862 | -0.2857143E+00 0.1428571E+00 0.3885781E-15 0.2591513E-02
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875 |
876 | -0.2380952E+00 0.1428571E+00 0.3608225E-15 0.2591513E-02
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904 | -0.1428571E+00 0.1428571E+00 0.3330669E-15 0.1295756E-02
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940 | 8 25.487682
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945 |
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952 | 6 5.523645
953 | 7 21.674200
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960 | 0.3333333E+00 0.1904762E+00 0.3747003E-15 0.2591513E-02
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973 |
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987 |
988 | 0.4285714E+00 0.1904762E+00 0.3469447E-15 0.2591513E-02
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999 | 11 36.470269
1000 | 12 39.338037
1001 |
1002 | 0.4761905E+00 0.1904762E+00 0.3330669E-15 0.2591513E-02
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1015 |
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1030 | -0.4285714E+00 0.1904762E+00 0.3885781E-15 0.2591513E-02
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1042 | 12 38.084363
1043 |
1044 | -0.3809524E+00 0.1904762E+00 0.3885781E-15 0.2591513E-02
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1057 |
1058 | -0.3333333E+00 0.1904762E+00 0.4440892E-15 0.2591513E-02
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1065 | 7 14.224518
1066 | 8 19.497811
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1070 | 12 37.189942
1071 |
1072 | -0.2857143E+00 0.1904762E+00 0.3885781E-15 0.2591513E-02
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1077 | 5 5.280999
1078 | 6 6.768149
1079 | 7 16.071114
1080 | 8 19.340778
1081 | 9 28.411090
1082 | 10 29.242419
1083 | 11 36.530073
1084 | 12 36.677673
1085 |
1086 | -0.2380952E+00 0.1904762E+00 0.3330669E-15 0.2591513E-02
1087 | 1 1.954845
1088 | 2 3.943639
1089 | 3 4.346340
1090 | 4 4.853025
1091 | 5 5.106034
1092 | 6 6.301085
1093 | 7 17.139496
1094 | 8 19.406902
1095 | 9 29.654589
1096 | 10 30.048634
1097 | 11 35.697420
1098 | 12 36.711265
1099 |
1100 | -0.1904762E+00 0.1904762E+00 0.3608225E-15 0.1295756E-02
1101 | 1 1.299779
1102 | 2 3.957680
1103 | 3 4.452345
1104 | 4 4.912232
1105 | 5 4.946382
1106 | 6 5.958166
1107 | 7 19.338873
1108 | 8 20.068998
1109 | 9 30.959799
1110 | 10 31.015622
1111 | 11 34.769667
1112 | 12 36.821588
1113 |
1114 | 0.2380952E+00 0.2380952E+00 0.3635121E-15 0.6478782E-03
1115 | 1 0.684161
1116 | 2 3.776267
1117 | 3 4.789028
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1119 | 5 5.017274
1120 | 6 5.480476
1121 | 7 24.687642
1122 | 8 24.682673
1123 | 9 26.238037
1124 | 10 26.379907
1125 | 11 29.549562
1126 | 12 43.728678
1127 |
1128 | 0.2857143E+00 0.2380952E+00 0.3642919E-15 0.2591513E-02
1129 | 1 1.167702
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1132 | 4 5.100325
1133 | 5 5.211727
1134 | 6 5.536905
1135 | 7 22.899943
1136 | 8 24.028644
1137 | 9 25.038879
1138 | 10 26.682374
1139 | 11 29.478111
1140 | 12 43.677134
1141 |
1142 | 0.3333333E+00 0.2380952E+00 0.3608225E-15 0.2591513E-02
1143 | 1 1.704668
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1147 | 5 5.554228
1148 | 6 5.626264
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1150 | 8 23.545570
1151 | 9 23.801670
1152 | 10 26.878575
1153 | 11 30.479217
1154 | 12 43.133382
1155 |
1156 | 0.3809524E+00 0.2380952E+00 0.3885781E-15 0.2591513E-02
1157 | 1 2.228261
1158 | 2 3.573366
1159 | 3 4.542039
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1162 | 6 6.064489
1163 | 7 17.207388
1164 | 8 22.552220
1165 | 9 23.287054
1166 | 10 26.867557
1167 | 11 32.080139
1168 | 12 42.318239
1169 |
1170 | 0.4285714E+00 0.2380952E+00 0.3747003E-15 0.2591513E-02
1171 | 1 2.658800
1172 | 2 3.583755
1173 | 3 4.466751
1174 | 4 5.070018
1175 | 5 5.796861
1176 | 6 6.784760
1177 | 7 16.262970
1178 | 8 21.297071
1179 | 9 23.257290
1180 | 10 26.848049
1181 | 11 33.967136
1182 | 12 41.436925
1183 |
1184 | 0.4761905E+00 0.2380952E+00 0.3608225E-15 0.2591513E-02
1185 | 1 2.946380
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1187 | 3 4.425787
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1189 | 5 5.827121
1190 | 6 7.734437
1191 | 7 14.659522
1192 | 8 20.023406
1193 | 9 23.445057
1194 | 10 26.884978
1195 | 11 36.025986
1196 | 12 40.564019
1197 |
1198 | -0.4761905E+00 0.2380952E+00 0.3885781E-15 0.2591513E-02
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1201 | 3 4.413897
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1203 | 5 5.805573
1204 | 6 8.869537
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1206 | 8 18.790522
1207 | 9 23.811035
1208 | 10 27.004313
1209 | 11 38.147367
1210 | 12 39.870947
1211 |
1212 | -0.4285714E+00 0.2380952E+00 0.3885781E-15 0.2591513E-02
1213 | 1 3.203985
1214 | 2 3.757409
1215 | 3 4.391398
1216 | 4 4.942352
1217 | 5 5.732672
1218 | 6 9.859172
1219 | 7 11.748063
1220 | 8 17.701789
1221 | 9 24.368078
1222 | 10 27.222805
1223 | 11 39.303111
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1506 | -0.3809524E+00 0.3333333E+00 0.3885781E-15 0.2591513E-02
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1520 | -0.3333333E+00 0.3333333E+00 0.3885781E-15 0.1295756E-02
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1547 |
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1560 | 12 47.744690
1561 |
1562 | 0.4761905E+00 0.3809524E+00 0.3608225E-15 0.2591513E-02
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1564 | 2 3.183249
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1570 | 8 17.918206
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1574 | 12 46.774196
1575 |
1576 | -0.4761905E+00 0.3809524E+00 0.3885781E-15 0.2591513E-02
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1587 | 11 31.001290
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1589 |
1590 | -0.4285714E+00 0.3809524E+00 0.3885781E-15 0.2591513E-02
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1598 | 8 15.300601
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1600 | 10 26.234137
1601 | 11 33.119330
1602 | 12 44.858256
1603 |
1604 | -0.3809524E+00 0.3809524E+00 0.4440892E-15 0.1295756E-02
1605 | 1 3.142082
1606 | 2 3.385505
1607 | 3 4.747027
1608 | 4 5.395221
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1610 | 6 11.498335
1611 | 7 13.461964
1612 | 8 15.074611
1613 | 9 21.826534
1614 | 10 26.459716
1615 | 11 35.445914
1616 | 12 43.744870
1617 |
1618 | 0.4285714E+00 0.4285714E+00 0.3635121E-15 0.6478782E-03
1619 | 1 2.604738
1620 | 2 3.127038
1621 | 3 5.745347
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1623 | 5 5.826886
1624 | 6 7.645696
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1626 | 8 19.820417
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1629 | 11 27.533465
1630 | 12 48.896224
1631 |
1632 | 0.4761905E+00 0.4285714E+00 0.3608225E-15 0.2591513E-02
1633 | 1 2.640272
1634 | 2 3.106389
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1638 | 6 8.408891
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1640 | 8 19.353004
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1643 | 11 27.879034
1644 | 12 48.466869
1645 |
1646 | -0.4761905E+00 0.4285714E+00 0.3885781E-15 0.2591513E-02
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1654 | 8 18.174747
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1657 | 11 29.091798
1658 | 12 47.518102
1659 |
1660 | -0.4285714E+00 0.4285714E+00 0.3885781E-15 0.1295756E-02
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1662 | 2 3.192700
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1673 |
1674 | 0.4761905E+00 0.4761905E+00 0.3887138E-15 0.6478782E-03
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1686 | 12 49.180076
1687 |
1688 | -0.4761905E+00 0.4761905E+00 0.3885781E-15 0.1295756E-02
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1700 | 12 48.732523
1701 |
1702 | 0.1428571E+00 0.9523810E-01 0.4761905E-01 0.2591513E-02
1703 | 1 -1.294658
1704 | 2 4.293767
1705 | 3 4.532047
1706 | 4 4.538366
1707 | 5 5.128728
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1712 | 10 32.227121
1713 | 11 35.968415
1714 | 12 36.207297
1715 |
1716 | 0.1904762E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
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1729 |
1730 | 0.2380952E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
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1742 | 12 36.512266
1743 |
1744 | 0.2857143E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
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1749 | 5 5.164827
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1752 | 8 26.433159
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1754 | 10 32.197224
1755 | 11 34.134539
1756 | 12 35.957510
1757 |
1758 | 0.3333333E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
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1760 | 2 4.108720
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1769 | 11 34.176573
1770 | 12 35.668156
1771 |
1772 | 0.3809524E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
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1774 | 2 4.254291
1775 | 3 4.453716
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1780 | 8 26.030895
1781 | 9 29.038469
1782 | 10 30.246208
1783 | 11 33.909536
1784 | 12 35.501308
1785 |
1786 | 0.4285714E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
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1788 | 2 4.387386
1789 | 3 4.525867
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1794 | 8 26.032995
1795 | 9 28.363966
1796 | 10 29.686636
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1798 | 12 35.287122
1799 |
1800 | 0.4761905E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
1801 | 1 2.433928
1802 | 2 4.341274
1803 | 3 4.494140
1804 | 4 4.960084
1805 | 5 5.721889
1806 | 6 6.598869
1807 | 7 12.465536
1808 | 8 26.170537
1809 | 9 27.697818
1810 | 10 29.361408
1811 | 11 33.451018
1812 | 12 35.074572
1813 |
1814 | -0.4761905E+00 0.9523810E-01 0.4761905E-01 0.5183026E-02
1815 | 1 2.531805
1816 | 2 4.316344
1817 | 3 4.473834
1818 | 4 5.165785
1819 | 5 5.770182
1820 | 6 7.170809
1821 | 7 11.327666
1822 | 8 26.394980
1823 | 9 27.189120
1824 | 10 29.208157
1825 | 11 33.363761
1826 | 12 34.945154
1827 |
1828 | 0.1904762E+00 0.1428571E+00 0.4761905E-01 0.2591513E-02
1829 | 1 -0.768506
1830 | 2 4.156130
1831 | 3 4.635327
1832 | 4 4.653041
1833 | 5 5.024722
1834 | 6 5.336133
1835 | 7 26.058835
1836 | 8 26.730985
1837 | 9 29.728661
1838 | 10 30.885488
1839 | 11 34.160544
1840 | 12 37.857720
1841 |
1842 | 0.2380952E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1843 | 1 -0.285578
1844 | 2 4.073949
1845 | 3 4.645417
1846 | 4 4.723056
1847 | 5 5.026827
1848 | 6 5.392621
1849 | 7 23.846950
1850 | 8 25.891106
1851 | 9 29.657897
1852 | 10 31.111811
1853 | 11 33.353888
1854 | 12 37.748240
1855 |
1856 | 0.2857143E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1857 | 1 0.318796
1858 | 2 4.003898
1859 | 3 4.592831
1860 | 4 4.755096
1861 | 5 5.125830
1862 | 6 5.490220
1863 | 7 21.127315
1864 | 8 25.423444
1865 | 9 29.167553
1866 | 10 30.616551
1867 | 11 33.984062
1868 | 12 37.147959
1869 |
1870 | 0.3333333E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1871 | 1 1.002945
1872 | 2 3.973248
1873 | 3 4.506274
1874 | 4 4.742124
1875 | 5 5.299905
1876 | 6 5.637383
1877 | 7 17.818265
1878 | 8 25.103029
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1880 | 10 29.901194
1881 | 11 35.308264
1882 | 12 36.474438
1883 |
1884 | 0.3809524E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1885 | 1 1.684786
1886 | 2 4.024210
1887 | 3 4.417453
1888 | 4 4.703488
1889 | 5 5.495770
1890 | 6 5.860233
1891 | 7 16.465116
1892 | 8 24.926537
1893 | 9 27.555402
1894 | 10 29.438341
1895 | 11 35.815694
1896 | 12 36.641177
1897 |
1898 | 0.4285714E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1899 | 1 2.230521
1900 | 2 4.182883
1901 | 3 4.368008
1902 | 4 4.657438
1903 | 5 5.650496
1904 | 6 6.239694
1905 | 7 14.973384
1906 | 8 24.896494
1907 | 9 26.649089
1908 | 10 29.175609
1909 | 11 35.252536
1910 | 12 37.230293
1911 |
1912 | 0.4761905E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1913 | 1 2.544699
1914 | 2 4.229757
1915 | 3 4.540028
1916 | 4 4.625341
1917 | 5 5.740935
1918 | 6 6.847423
1919 | 7 13.168241
1920 | 8 24.989471
1921 | 9 25.864872
1922 | 10 29.059158
1923 | 11 34.777117
1924 | 12 37.157486
1925 |
1926 | -0.4761905E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1927 | 1 2.675658
1928 | 2 4.206053
1929 | 3 4.577481
1930 | 4 4.780460
1931 | 5 5.773991
1932 | 6 7.595033
1933 | 7 11.740915
1934 | 8 24.895860
1935 | 9 25.556265
1936 | 10 29.080546
1937 | 11 34.399699
1938 | 12 36.976647
1939 |
1940 | -0.4285714E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1941 | 1 2.703771
1942 | 2 4.204300
1943 | 3 4.567154
1944 | 4 4.852961
1945 | 5 5.756147
1946 | 6 7.917411
1947 | 7 11.261718
1948 | 8 24.424189
1949 | 9 25.931015
1950 | 10 29.245759
1951 | 11 34.123472
1952 | 12 36.821829
1953 |
1954 | -0.3809524E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1955 | 1 2.650917
1956 | 2 4.230991
1957 | 3 4.573295
1958 | 4 4.749661
1959 | 5 5.691794
1960 | 6 7.382636
1961 | 7 12.157671
1962 | 8 24.027238
1963 | 9 26.539678
1964 | 10 29.560429
1965 | 11 33.953499
1966 | 12 36.693593
1967 |
1968 | -0.3333333E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1969 | 1 2.472896
1970 | 2 4.281899
1971 | 3 4.473650
1972 | 4 4.615921
1973 | 5 5.581739
1974 | 6 6.696017
1975 | 7 13.750001
1976 | 8 23.776479
1977 | 9 27.306099
1978 | 10 30.021683
1979 | 11 33.900008
1980 | 12 36.542401
1981 |
1982 | -0.2857143E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1983 | 1 2.081071
1984 | 2 4.186752
1985 | 3 4.364379
1986 | 4 4.654522
1987 | 5 5.432108
1988 | 6 6.212109
1989 | 7 15.619965
1990 | 8 23.684145
1991 | 9 28.204940
1992 | 10 30.609842
1993 | 11 33.981170
1994 | 12 36.284417
1995 |
1996 | -0.2380952E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
1997 | 1 1.471282
1998 | 2 4.038520
1999 | 3 4.446114
2000 | 4 4.705744
2001 | 5 5.263870
2002 | 6 5.898126
2003 | 7 16.883523
2004 | 8 23.749957
2005 | 9 29.210461
2006 | 10 31.275596
2007 | 11 34.223646
2008 | 12 35.826141
2009 |
2010 | -0.1904762E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
2011 | 1 0.772709
2012 | 2 4.016002
2013 | 3 4.527245
2014 | 4 4.748719
2015 | 5 5.111251
2016 | 6 5.672238
2017 | 7 18.879630
2018 | 8 23.968972
2019 | 9 30.281014
2020 | 10 31.916252
2021 | 11 34.594486
2022 | 12 35.233793
2023 |
2024 | -0.1428571E+00 0.1428571E+00 0.4761905E-01 0.5183026E-02
2025 | 1 0.106303
2026 | 2 4.063366
2027 | 3 4.587799
2028 | 4 4.744022
2029 | 5 5.026158
2030 | 6 5.500455
2031 | 7 22.095348
2032 | 8 24.345080
2033 | 9 31.314214
2034 | 10 32.293630
2035 | 11 34.375290
2036 | 12 35.555477
2037 |
2038 | -0.9523810E-01 0.1428571E+00 0.4761905E-01 0.2591513E-02
2039 | 1 -0.462025
2040 | 2 4.139947
2041 | 3 4.608710
2042 | 4 4.673294
2043 | 5 5.036822
2044 | 6 5.378647
2045 | 7 24.411336
2046 | 8 25.118916
2047 | 9 31.673601
2048 | 10 32.405212
2049 | 11 34.465126
2050 | 12 36.466372
2051 |
2052 | 0.2380952E+00 0.1904762E+00 0.4761905E-01 0.2591513E-02
2053 | 1 -0.061907
2054 | 2 3.981404
2055 | 3 4.707411
2056 | 4 4.817819
2057 | 5 4.974568
2058 | 6 5.417870
2059 | 7 24.738076
2060 | 8 25.232534
2061 | 9 28.643686
2062 | 10 29.049935
2063 | 11 31.800729
2064 | 12 40.307354
2065 |
2066 | 0.2857143E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2067 | 1 0.485143
2068 | 2 3.897623
2069 | 3 4.622951
2070 | 4 4.884134
2071 | 5 5.100410
2072 | 6 5.505295
2073 | 7 22.436640
2074 | 8 24.508466
2075 | 9 28.024728
2076 | 10 29.093083
2077 | 11 31.975980
2078 | 12 39.538510
2079 |
2080 | 0.3333333E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2081 | 1 1.119603
2082 | 2 3.837908
2083 | 3 4.512262
2084 | 4 4.892518
2085 | 5 5.307211
2086 | 6 5.651334
2087 | 7 19.263731
2088 | 8 24.110938
2089 | 9 26.941191
2090 | 10 28.933690
2091 | 11 33.206138
2092 | 12 38.751480
2093 |
2094 | 0.3809524E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2095 | 1 1.774610
2096 | 2 3.827467
2097 | 3 4.405028
2098 | 4 4.864759
2099 | 5 5.525080
2100 | 6 5.905373
2101 | 7 16.599713
2102 | 8 23.873160
2103 | 9 25.845516
2104 | 10 28.724488
2105 | 11 34.825584
2106 | 12 38.047165
2107 |
2108 | 0.4285714E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2109 | 1 2.336927
2110 | 2 3.893181
2111 | 3 4.328684
2112 | 4 4.821034
2113 | 5 5.676520
2114 | 6 6.362524
2115 | 7 15.857978
2116 | 8 23.788476
2117 | 9 24.838343
2118 | 10 28.588142
2119 | 11 36.294788
2120 | 12 37.775583
2121 |
2122 | 0.4761905E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2123 | 1 2.695114
2124 | 2 3.995380
2125 | 3 4.344538
2126 | 4 4.774958
2127 | 5 5.758561
2128 | 6 7.062824
2129 | 7 14.041331
2130 | 8 23.662239
2131 | 9 24.152317
2132 | 10 28.553307
2133 | 11 36.318818
2134 | 12 39.174134
2135 |
2136 | -0.4761905E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2137 | 1 2.860889
2138 | 2 4.027788
2139 | 3 4.476473
2140 | 4 4.735067
2141 | 5 5.782791
2142 | 6 7.959950
2143 | 7 12.394325
2144 | 8 22.993820
2145 | 9 24.308418
2146 | 10 28.638019
2147 | 11 35.877178
2148 | 12 39.064126
2149 |
2150 | -0.4285714E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2151 | 1 2.917381
2152 | 2 4.038124
2153 | 3 4.573850
2154 | 4 4.706554
2155 | 5 5.754224
2156 | 6 8.666313
2157 | 7 11.407538
2158 | 8 22.295345
2159 | 9 24.750027
2160 | 10 28.859699
2161 | 11 35.464502
2162 | 12 38.738031
2163 |
2164 | -0.3809524E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2165 | 1 2.904174
2166 | 2 4.070901
2167 | 3 4.534586
2168 | 4 4.702866
2169 | 5 5.677955
2170 | 6 8.298379
2171 | 7 11.962334
2172 | 8 21.702738
2173 | 9 25.364320
2174 | 10 29.234374
2175 | 11 35.123131
2176 | 12 38.434406
2177 |
2178 | -0.3333333E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2179 | 1 2.799846
2180 | 2 4.131197
2181 | 3 4.355214
2182 | 4 4.723149
2183 | 5 5.559775
2184 | 6 7.455831
2185 | 7 13.475653
2186 | 8 21.273602
2187 | 9 26.132756
2188 | 10 29.774575
2189 | 11 34.849943
2190 | 12 38.107036
2191 |
2192 | -0.2857143E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2193 | 1 2.521702
2194 | 2 4.103262
2195 | 3 4.238309
2196 | 4 4.759832
2197 | 5 5.406257
2198 | 6 6.764127
2199 | 7 15.311388
2200 | 8 21.047566
2201 | 9 27.038085
2202 | 10 30.486365
2203 | 11 34.616556
2204 | 12 37.684912
2205 |
2206 | -0.2380952E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2207 | 1 2.009949
2208 | 2 3.967027
2209 | 3 4.333892
2210 | 4 4.810668
2211 | 5 5.231973
2212 | 6 6.286313
2213 | 7 16.631325
2214 | 8 21.038381
2215 | 9 28.065499
2216 | 10 31.365579
2217 | 11 34.345618
2218 | 12 37.109618
2219 |
2220 | -0.1904762E+00 0.1904762E+00 0.4761905E-01 0.5183026E-02
2221 | 1 1.355703
2222 | 2 3.942179
2223 | 3 4.437350
2224 | 4 4.868375
2225 | 5 5.059895
2226 | 6 5.949918
2227 | 7 18.197502
2228 | 8 21.272635
2229 | 9 29.199135
2230 | 10 32.385823
2231 | 11 33.876381
2232 | 12 36.468803
2233 |
2234 | -0.1428571E+00 0.1904762E+00 0.4761905E-01 0.2591513E-02
2235 | 1 0.693548
2236 | 2 3.987086
2237 | 3 4.527679
2238 | 4 4.863604
2239 | 5 4.971319
2240 | 6 5.695363
2241 | 7 21.221820
2242 | 8 22.004398
2243 | 9 30.404904
2244 | 10 32.946855
2245 | 11 33.620920
2246 | 12 35.902588
2247 |
2248 | 0.2857143E+00 0.2380952E+00 0.4761905E-01 0.2591513E-02
2249 | 1 0.775075
2250 | 2 3.787133
2251 | 3 4.678208
2252 | 4 5.017334
2253 | 5 5.104395
2254 | 6 5.514516
2255 | 7 23.446985
2256 | 8 23.824767
2257 | 9 26.554935
2258 | 10 27.729944
2259 | 11 30.311963
2260 | 12 42.023420
2261 |
2262 | 0.3333333E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2263 | 1 1.336501
2264 | 2 3.709777
2265 | 3 4.574093
2266 | 4 5.069986
2267 | 5 5.310613
2268 | 6 5.649574
2269 | 7 20.881286
2270 | 8 23.180288
2271 | 9 25.338757
2272 | 10 28.084143
2273 | 11 30.995379
2274 | 12 41.039838
2275 |
2276 | 0.3809524E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2277 | 1 1.924549
2278 | 2 3.665158
2279 | 3 4.466197
2280 | 4 5.057964
2281 | 5 5.543142
2282 | 6 5.926842
2283 | 7 17.721676
2284 | 8 22.846844
2285 | 9 24.143559
2286 | 10 28.084906
2287 | 11 32.450274
2288 | 12 40.175676
2289 |
2290 | 0.4285714E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2291 | 1 2.450941
2292 | 2 3.670185
2293 | 3 4.376578
2294 | 4 5.018792
2295 | 5 5.693787
2296 | 6 6.451209
2297 | 7 16.370245
2298 | 8 22.622986
2299 | 9 23.107027
2300 | 10 28.030785
2301 | 11 34.234309
2302 | 12 39.390854
2303 |
2304 | 0.4761905E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2305 | 1 2.823519
2306 | 2 3.726626
2307 | 3 4.333591
2308 | 4 4.969867
2309 | 5 5.773403
2310 | 6 7.232279
2311 | 7 15.070206
2312 | 8 21.785512
2313 | 9 22.915496
2314 | 10 28.033854
2315 | 11 36.115245
2316 | 12 38.799760
2317 |
2318 | -0.4761905E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2319 | 1 3.026926
2320 | 2 3.789770
2321 | 3 4.356157
2322 | 4 4.921191
2323 | 5 5.794783
2324 | 6 8.239237
2325 | 7 13.285517
2326 | 8 20.692579
2327 | 9 23.172611
2328 | 10 28.132695
2329 | 11 37.295045
2330 | 12 39.133878
2331 |
2332 | -0.4285714E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2333 | 1 3.123404
2334 | 2 3.829742
2335 | 3 4.398391
2336 | 4 4.880568
2337 | 5 5.761623
2338 | 6 9.283725
2339 | 7 11.872702
2340 | 8 19.605236
2341 | 9 23.634139
2342 | 10 28.350179
2343 | 11 37.092447
2344 | 12 40.519530
2345 |
2346 | -0.3809524E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2347 | 1 3.155271
2348 | 2 3.876009
2349 | 3 4.375578
2350 | 4 4.857959
2351 | 5 5.679731
2352 | 6 9.326739
2353 | 7 11.877137
2354 | 8 18.771783
2355 | 9 24.236106
2356 | 10 28.704766
2357 | 11 36.691438
2358 | 12 40.265550
2359 |
2360 | -0.3333333E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2361 | 1 3.116516
2362 | 2 3.951376
2363 | 3 4.247412
2364 | 4 4.859581
2365 | 5 5.557264
2366 | 6 8.368419
2367 | 7 13.306881
2368 | 8 18.183654
2369 | 9 24.995675
2370 | 10 29.211401
2371 | 11 36.299853
2372 | 12 39.829684
2373 |
2374 | -0.2857143E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2375 | 1 2.946308
2376 | 2 4.021301
2377 | 3 4.094954
2378 | 4 4.881258
2379 | 5 5.404050
2380 | 6 7.470981
2381 | 7 15.100316
2382 | 8 17.937153
2383 | 9 25.889810
2384 | 10 29.879024
2385 | 11 35.890868
2386 | 12 39.267942
2387 |
2388 | -0.2380952E+00 0.2380952E+00 0.4761905E-01 0.5183026E-02
2389 | 1 2.555929
2390 | 2 3.918518
2391 | 3 4.194583
2392 | 4 4.915912
2393 | 5 5.235202
2394 | 6 6.796405
2395 | 7 16.406728
2396 | 8 17.961584
2397 | 9 26.901352
2398 | 10 30.704941
2399 | 11 35.353345
2400 | 12 38.521768
2401 |
2402 | -0.1904762E+00 0.2380952E+00 0.4761905E-01 0.2591513E-02
2403 | 1 1.982367
2404 | 2 3.897900
2405 | 3 4.321527
2406 | 4 4.944673
2407 | 5 5.083183
2408 | 6 6.310966
2409 | 7 17.495154
2410 | 8 18.449822
2411 | 9 28.014794
2412 | 10 31.650097
2413 | 11 34.568443
2414 | 12 37.605394
2415 |
2416 | 0.3333333E+00 0.2857143E+00 0.4761905E-01 0.2591513E-02
2417 | 1 1.627751
2418 | 2 3.591356
2419 | 3 4.719129
2420 | 4 5.238643
2421 | 5 5.337916
2422 | 6 5.633935
2423 | 7 22.110636
2424 | 8 22.402742
2425 | 9 23.776164
2426 | 10 27.005340
2427 | 11 29.417037
2428 | 12 43.322989
2429 |
2430 | 0.3809524E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2431 | 1 2.102497
2432 | 2 3.527894
2433 | 3 4.654176
2434 | 4 5.271482
2435 | 5 5.548298
2436 | 6 5.923453
2437 | 7 19.331972
2438 | 8 21.794892
2439 | 9 22.492084
2440 | 10 27.409129
2441 | 11 30.284275
2442 | 12 42.407427
2443 |
2444 | 0.4285714E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2445 | 1 2.528614
2446 | 2 3.501875
2447 | 3 4.573737
2448 | 4 5.238351
2449 | 5 5.701253
2450 | 6 6.509977
2451 | 7 16.972533
2452 | 8 20.949159
2453 | 9 21.742958
2454 | 10 27.508409
2455 | 11 31.855019
2456 | 12 41.509440
2457 |
2458 | 0.4761905E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2459 | 1 2.856079
2460 | 2 3.518731
2461 | 3 4.500148
2462 | 4 5.186959
2463 | 5 5.784910
2464 | 6 7.364504
2465 | 7 16.134091
2466 | 8 19.600925
2467 | 9 21.782513
2468 | 10 27.558245
2469 | 11 33.755695
2470 | 12 40.690456
2471 |
2472 | -0.4761905E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2473 | 1 3.077207
2474 | 2 3.566828
2475 | 3 4.443559
2476 | 4 5.130221
2477 | 5 5.809090
2478 | 6 8.447830
2479 | 7 14.385575
2480 | 8 18.339139
2481 | 9 22.057096
2482 | 10 27.662575
2483 | 11 35.829969
2484 | 12 39.991830
2485 |
2486 | -0.4285714E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2487 | 1 3.225113
2488 | 2 3.620603
2489 | 3 4.395043
2490 | 4 5.076151
2491 | 5 5.777256
2492 | 6 9.682835
2493 | 7 12.724977
2494 | 8 17.381633
2495 | 9 22.512605
2496 | 10 27.859958
2497 | 11 37.859596
2498 | 12 39.574502
2499 |
2500 | -0.3809524E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2501 | 1 3.325614
2502 | 2 3.676637
2503 | 3 4.323090
2504 | 4 5.033127
2505 | 5 5.696714
2506 | 6 10.414300
2507 | 7 11.929386
2508 | 8 16.726048
2509 | 9 23.139831
2510 | 10 28.172396
2511 | 11 38.394777
2512 | 12 40.798287
2513 |
2514 | -0.3333333E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2515 | 1 3.362772
2516 | 2 3.762187
2517 | 3 4.196550
2518 | 4 5.007105
2519 | 5 5.578792
2520 | 6 9.437053
2521 | 7 13.202310
2522 | 8 16.473734
2523 | 9 23.919201
2524 | 10 28.615251
2525 | 11 37.955493
2526 | 12 41.617948
2527 |
2528 | -0.2857143E+00 0.2857143E+00 0.4761905E-01 0.5183026E-02
2529 | 1 3.286371
2530 | 2 3.888931
2531 | 3 4.034142
2532 | 4 4.994688
2533 | 5 5.440015
2534 | 6 8.354603
2535 | 7 14.910052
2536 | 8 16.574917
2537 | 9 24.810297
2538 | 10 29.196559
2539 | 11 37.348151
2540 | 12 40.888539
2541 |
2542 | -0.2380952E+00 0.2857143E+00 0.4761905E-01 0.2591513E-02
2543 | 1 3.016218
2544 | 2 3.926153
2545 | 3 4.041849
2546 | 4 4.976515
2547 | 5 5.309298
2548 | 6 7.472014
2549 | 7 16.057327
2550 | 8 16.750588
2551 | 9 25.808448
2552 | 10 29.909376
2553 | 11 36.483419
2554 | 12 39.831545
2555 |
2556 | 0.3809524E+00 0.3333333E+00 0.4761905E-01 0.2591513E-02
2557 | 1 2.277749
2558 | 2 3.411288
2559 | 3 4.985981
2560 | 4 5.463625
2561 | 5 5.576924
2562 | 6 5.912210
2563 | 7 20.517545
2564 | 8 20.724271
2565 | 9 21.082643
2566 | 10 26.457364
2567 | 11 28.838229
2568 | 12 44.714873
2569 |
2570 | 0.4285714E+00 0.3333333E+00 0.4761905E-01 0.5183026E-02
2571 | 1 2.562466
2572 | 2 3.367961
2573 | 3 4.929317
2574 | 4 5.465575
2575 | 5 5.697987
2576 | 6 6.565836
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2906 | -0.4761905E+00 0.1904762E+00 0.9523810E-01 0.5183026E-02
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2962 | 0.4285714E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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2976 | 0.4761905E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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2990 | -0.4761905E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3004 | -0.4285714E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3018 | -0.3809524E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3032 | -0.3333333E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3045 |
3046 | -0.2857143E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3059 |
3060 | -0.2380952E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3073 |
3074 | -0.1904762E+00 0.2380952E+00 0.9523810E-01 0.5183026E-02
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3082 | 8 19.698093
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3085 | 11 33.700819
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3087 |
3088 | -0.1428571E+00 0.2380952E+00 0.9523810E-01 0.2591513E-02
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3098 | 10 32.113273
3099 | 11 33.347866
3100 | 12 36.648911
3101 |
3102 | 0.3809524E+00 0.2857143E+00 0.9523810E-01 0.2591513E-02
3103 | 1 1.862016
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3110 | 8 20.682112
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3114 | 12 40.178356
3115 |
3116 | 0.4285714E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
3117 | 1 2.374116
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3119 | 3 4.389637
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3123 | 7 17.405749
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3128 | 12 39.321526
3129 |
3130 | 0.4761905E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
3131 | 1 2.793647
3132 | 2 3.617973
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3141 | 11 33.973571
3142 | 12 38.611515
3143 |
3144 | -0.4761905E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
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3157 |
3158 | -0.4285714E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
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3160 | 2 3.696941
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3170 | 12 39.166561
3171 |
3172 | -0.3809524E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
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3174 | 2 3.710147
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3180 | 8 18.074587
3181 | 9 21.431110
3182 | 10 30.016795
3183 | 11 36.138607
3184 | 12 41.155689
3185 |
3186 | -0.3333333E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
3187 | 1 3.339729
3188 | 2 3.754001
3189 | 3 4.212198
3190 | 4 4.983509
3191 | 5 5.664900
3192 | 6 9.584259
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3194 | 8 17.396596
3195 | 9 22.183290
3196 | 10 30.418724
3197 | 11 35.758078
3198 | 12 42.271488
3199 |
3200 | -0.2857143E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
3201 | 1 3.272665
3202 | 2 3.843634
3203 | 3 4.066624
3204 | 4 5.005931
3205 | 5 5.552832
3206 | 6 8.482074
3207 | 7 14.234344
3208 | 8 17.241234
3209 | 9 23.091874
3210 | 10 30.964768
3211 | 11 35.308907
3212 | 12 40.295225
3213 |
3214 | -0.2380952E+00 0.2857143E+00 0.9523810E-01 0.5183026E-02
3215 | 1 3.053718
3216 | 2 3.863547
3217 | 3 4.024576
3218 | 4 5.044780
3219 | 5 5.407988
3220 | 6 7.548378
3221 | 7 15.936869
3222 | 8 17.165689
3223 | 9 24.048745
3224 | 10 31.650111
3225 | 11 34.694906
3226 | 12 38.658233
3227 |
3228 | -0.1904762E+00 0.2857143E+00 0.9523810E-01 0.2591513E-02
3229 | 1 2.633442
3230 | 2 3.817215
3231 | 3 4.153218
3232 | 4 5.068935
3233 | 5 5.263788
3234 | 6 6.838667
3235 | 7 16.490627
3236 | 8 17.477213
3237 | 9 25.099989
3238 | 10 32.403982
3239 | 11 33.809755
3240 | 12 37.557232
3241 |
3242 | 0.4285714E+00 0.3333333E+00 0.9523810E-01 0.2591513E-02
3243 | 1 2.479560
3244 | 2 3.476243
3245 | 3 4.610849
3246 | 4 5.462196
3247 | 5 5.492209
3248 | 6 6.428911
3249 | 7 18.721445
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3900 | -0.3333333E+00 0.3809524E+00 0.1904762E+00 0.5183026E-02
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3914 | -0.3809524E+00 0.4285714E+00 0.1904762E+00 0.2591513E-02
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3923 | 9 16.624134
3924 | 10 32.301019
3925 | 11 34.318465
3926 | 12 38.262854
3927 |
3928 | -0.3333333E+00 0.4285714E+00 0.1904762E+00 0.5183026E-02
3929 | 1 3.334978
3930 | 2 3.697830
3931 | 3 4.151571
3932 | 4 5.236089
3933 | 5 5.869272
3934 | 6 11.599416
3935 | 7 14.268251
3936 | 8 16.317940
3937 | 9 16.331009
3938 | 10 33.081834
3939 | 11 35.547462
3940 | 12 37.744675
3941 |
3942 | -0.2857143E+00 0.4285714E+00 0.1904762E+00 0.5183026E-02
3943 | 1 3.386914
3944 | 2 3.802484
3945 | 3 4.020500
3946 | 4 5.194216
3947 | 5 5.868454
3948 | 6 12.652463
3949 | 7 13.085393
3950 | 8 16.054927
3951 | 9 16.337646
3952 | 10 33.529768
3953 | 11 35.947635
3954 | 12 38.022765
3955 |
3956 | -0.2380952E+00 0.4285714E+00 0.1904762E+00 0.2591513E-02
3957 | 1 3.415420
3958 | 2 3.863656
3959 | 3 3.916244
3960 | 4 5.199391
3961 | 5 5.822352
3962 | 6 11.303828
3963 | 7 14.214951
3964 | 8 16.072078
3965 | 9 16.760043
3966 | 10 33.914345
3967 | 11 34.946517
3968 | 12 38.207734
3969 |
3970 | -0.3333333E+00 0.4761905E+00 0.1904762E+00 0.2591513E-02
3971 | 1 3.224138
3972 | 2 3.564203
3973 | 3 4.389599
3974 | 4 5.302052
3975 | 5 5.913092
3976 | 6 11.695916
3977 | 7 15.325065
3978 | 8 15.485069
3979 | 9 16.286145
3980 | 10 32.131367
3981 | 11 34.506939
3982 | 12 38.932649
3983 |
3984 | -0.2857143E+00 0.4761905E+00 0.1904762E+00 0.2591513E-02
3985 | 1 3.304929
3986 | 2 3.690464
3987 | 3 4.203138
3988 | 4 5.233145
3989 | 5 5.912636
3990 | 6 12.633979
3991 | 7 14.113548
3992 | 8 15.420527
3993 | 9 16.278651
3994 | 10 33.034314
3995 | 11 36.080010
3996 | 12 37.599707
3997 |
3998 | -0.2857143E+00 0.4761905E+00 0.2380952E+00 0.2591513E-02
3999 | 1 3.346197
4000 | 2 3.850309
4001 | 3 4.006059
4002 | 4 5.199797
4003 | 5 5.912939
4004 | 6 12.863850
4005 | 7 13.930542
4006 | 8 15.786482
4007 | 9 16.135597
4008 | 10 34.771540
4009 | 11 35.500311
4010 | 12 37.054203
4011 |
--------------------------------------------------------------------------------
/examples/copper/KPOINTS:
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1 | Monkhorst-Pack
2 | 0
3 | Gamma
4 | 21 21 21
5 | 0 0 0
6 |
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/examples/copper/POSCAR:
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1 | Cu
2 | 1.00000000000000
3 | 0.0000000000000000 1.8159749723196192 1.8159749723196192
4 | 1.8159749723196192 0.0000000000000000 1.8159749723196192
5 | 1.8159749723196192 1.8159749723196192 0.0000000000000000
6 | Cu
7 | 1
8 | Direct
9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000
10 |
11 | 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 |
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/fs.py:
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1 | #!/usr/bin/env python
2 |
3 | import numpy as np
4 | from ase.io import read
5 | import os
6 | import sys
7 | import argparse
8 |
9 |
10 | def find_fermi_level(band_energies, kpt_weight,
11 | nelect, occ=None, sigma=0.01, nedos=100,
12 | soc_band=False,
13 | nmax=1000):
14 | '''
15 | Locate ther Fermi level from the band energies, k-points weights and number
16 | of electrons.
17 | 1.0
18 | Ne = \sum_{n,k} --------------------------- * w_k
19 | ((E_{nk}-E_f)/sigma)
20 | e + 1
21 |
22 |
23 | Inputs:
24 | band_energies: The band energies of shape (nspin, nkpts, nbnds)
25 | kpt_weight: The weight of each k-points.
26 | nelect: Number of electrons.
27 | occ: 1.0 for spin-polarized/SOC band energies, else 2.0.
28 | sigma: Broadening parameter for the Fermi-Dirac distribution.
29 | nedos: number of discrete points in approximately locating Fermi level.
30 | soc_band: band energies from SOC calculations?
31 | nmax: maximum iteration in finding the exact Fermi level.
32 | '''
33 |
34 | if band_energies.ndim == 2:
35 | band_energies = band_energies[None, :]
36 |
37 | nspin, nkpts, nbnds = band_energies.shape
38 |
39 | if occ is None:
40 | if nspin == 1 and (not soc_band):
41 | occ = 2.0
42 | else:
43 | occ = 1.0
44 |
45 | if nbnds > nedos:
46 | nedos = nbnds * 5
47 |
48 | kpt_weight = np.asarray(kpt_weight, dtype=float)
49 | assert kpt_weight.shape == (nkpts,)
50 | kpt_weight /= np.sum(kpt_weight)
51 |
52 | emin = band_energies.min()
53 | emax = band_energies.max()
54 | e0 = np.linspace(emin, emax, nedos)
55 | de = e0[1] - e0[0]
56 |
57 | # find the approximated Fermi level
58 | nelect_lt_en = np.array([
59 | np.sum(occ * (band_energies <= en) * kpt_weight[None, :, None])
60 | for en in e0
61 | ])
62 | ne_tmp = nelect_lt_en[nedos//2]
63 | if (np.abs(ne_tmp - nelect) < 0.05):
64 | i_fermi = nedos // 2
65 | i_lower = i_fermi - 1
66 | i_upper = i_fermi + 1
67 | elif (ne_tmp > nelect):
68 | for ii in range(nedos//2-1, -1, -1):
69 | ne_tmp = nelect_lt_en[ii]
70 | if ne_tmp < nelect:
71 | i_fermi = ii
72 | i_lower = i_fermi
73 | i_upper = i_fermi + 1
74 | break
75 | else:
76 | for ii in range(nedos//2+1, nedos):
77 | ne_tmp = nelect_lt_en[ii]
78 | if ne_tmp > nelect:
79 | i_fermi = ii
80 | i_lower = i_fermi - 1
81 | i_upper = i_fermi
82 | break
83 |
84 | ############################################################
85 | # Below is the algorithm used by VASP, much slower
86 | ############################################################
87 | # find the approximated Fermi level
88 | # x = (e0[None, None, None, :] - band_energies[:, :, :, None]) / sigma
89 | # x = x.clip(-100, 100)
90 | # dos = 1./sigma * np.exp(x) / (np.exp(x) + 1)**2 * \
91 | # kpt_weight[None, :, None, None] * de
92 | # ddos = np.sum(dos, axis=(0,1,2))
93 | #
94 | # nelect_from_dos_int = np.sum(ddos[:nedos/2])
95 | # if (np.abs(nelect_from_dos_int - nelect) < 0.05):
96 | # i_fermi = nedos / 2 - 1
97 | # i_lower = i_fermi - 1
98 | # i_upper = i_fermi + 1
99 | # elif (nelect_from_dos_int > nelect):
100 | # for ii in range(nedos/2, -1, -1):
101 | # nelect_from_dos_int = np.sum(ddos[:ii])
102 | # if nelect_from_dos_int < nelect:
103 | # i_fermi = ii
104 | # i_lower = i_fermi
105 | # i_upper = i_fermi + 1
106 | # break
107 | # else:
108 | # for ii in range(nedos/2, nedos):
109 | # nelect_from_dos_int = np.sum(ddos[:ii])
110 | # if nelect_from_dos_int > nelect:
111 | # i_fermi = ii
112 | # i_lower = i_fermi - 1
113 | # i_upper = i_fermi
114 | # break
115 |
116 | # Locate the exact Fermi level using bisectioning
117 | e_lower = e0[i_lower]
118 | e_upper = e0[i_upper]
119 | lower_B = False
120 | upper_B = False
121 | for ii in range(nmax):
122 | e_fermi = (e_lower + e_upper) / 2.
123 |
124 | z = (band_energies - e_fermi) / sigma
125 | z = z.clip(-100, 100)
126 | F_nk = occ / (np.exp(z) + 1)
127 | N = np.sum(F_nk * kpt_weight[None, :, None])
128 | # print ii, e_lower, e_upper, N
129 |
130 | if (np.abs(N - nelect) < 1E-10):
131 | break
132 | if (np.abs(e_upper - e_lower / (np.abs(e_fermi) + 1E-10)) < 1E-14):
133 | raise ValueError("Cannot reach the specified precision!")
134 |
135 | if (N > nelect):
136 | if not lower_B:
137 | e_lower -= de
138 | upper_B = True
139 | e_upper = e_fermi
140 | else:
141 | if not upper_B:
142 | e_upper += de
143 | lower_B = True
144 | e_lower = e_fermi
145 |
146 | if (ii == nmax - 1):
147 | raise ValueError("Cannot reach the specified precision!")
148 |
149 | return e_fermi, F_nk
150 |
151 |
152 | def get_brillouin_zone_3d(cell):
153 | """
154 | Generate the Brillouin Zone of a given cell. The BZ is the Wigner-Seitz cell
155 | of the reciprocal lattice, which can be constructed by Voronoi decomposition
156 | to the reciprocal lattice. A Voronoi diagram is a subdivision of the space
157 | into the nearest neighborhoods of a given set of points.
158 |
159 | https://en.wikipedia.org/wiki/Wigner%E2%80%93Seitz_cell
160 | https://docs.scipy.org/doc/scipy/reference/tutorial/spatial.html#voronoi-diagrams
161 | """
162 |
163 | cell = np.asarray(cell, dtype=float)
164 | assert cell.shape == (3, 3)
165 |
166 | px, py, pz = np.tensordot(cell, np.mgrid[-1:2, -1:2, -1:2], axes=[0, 0])
167 | points = np.c_[px.ravel(), py.ravel(), pz.ravel()]
168 |
169 | from scipy.spatial import Voronoi
170 | vor = Voronoi(points)
171 |
172 | bz_facets = []
173 | bz_ridges = []
174 | bz_vertices = []
175 |
176 | # for rid in vor.ridge_vertices:
177 | # if( np.all(np.array(rid) >= 0) ):
178 | # bz_ridges.append(vor.vertices[np.r_[rid, [rid[0]]]])
179 | # bz_facets.append(vor.vertices[rid])
180 |
181 | for pid, rid in zip(vor.ridge_points, vor.ridge_vertices):
182 | # WHY 13 ????
183 | # The Voronoi ridges/facets are perpendicular to the lines drawn between the
184 | # input points. The 14th input point is [0, 0, 0].
185 | if(pid[0] == 13 or pid[1] == 13):
186 | bz_ridges.append(vor.vertices[np.r_[rid, [rid[0]]]])
187 | bz_facets.append(vor.vertices[rid])
188 | bz_vertices += rid
189 |
190 | bz_vertices = list(set(bz_vertices))
191 |
192 | return vor.vertices[bz_vertices], bz_ridges, bz_facets
193 |
194 |
195 | def get_primitive_cell_3d(cell):
196 | """
197 | Get the vertices, lines and facets of the primitive cell.
198 | """
199 | cell = np.asarray(cell, dtype=float)
200 | assert cell.shape == (3, 3)
201 |
202 | dx, dy, dz = np.mgrid[0:2, 0:2, 0:2]
203 | dxyz = np.c_[dx.ravel(), dy.ravel(), dz.ravel()]
204 | px, py, pz = np.tensordot(cell, [dx, dy, dz], axes=[0, 0])
205 | points = np.c_[px.ravel(), py.ravel(), pz.ravel()]
206 |
207 | lines = []
208 | faces = None
209 |
210 | for ii in range(len(points)):
211 | for jj in range(ii):
212 | if np.abs(dxyz[ii] - dxyz[jj]).sum() == 1:
213 | lines.append(np.vstack([points[ii], points[jj]]))
214 |
215 | return points, lines, faces
216 |
217 |
218 | class ebands3d(object):
219 | '''
220 | '''
221 |
222 | def __init__(self, eigvenval='EIGENVAL', efermi=None, kmesh=[],
223 | symprec=1E-5,
224 | poscar=None,
225 | kpoints=None):
226 | '''
227 | Init
228 | '''
229 |
230 | self._fname = eigvenval
231 | # the directory containing the input file
232 | self._dname = os.path.dirname(eigvenval)
233 | if self._dname == '':
234 | self._dname = '.'
235 | if poscar is None:
236 | self.poscar = self._dname + '/POSCAR'
237 | if kpoints is None:
238 | self.kpoints = self._dname + '/KPOINTS'
239 |
240 | # read bands, k-points of the irreducible Brillouin Zone
241 | self.read_eigenval()
242 | # set the Fermi energy
243 | self.set_efermi(efermi)
244 | # set the k-points mesh
245 | self.set_kmesh(kmesh)
246 | # read POSCAR
247 | self.atoms = read(self.poscar)
248 | # create the grid to ir map
249 | self.ir_kpts_map(symprec=symprec)
250 | #
251 | self.get_fermi_ebands3d()
252 |
253 | def interpolate_ebands3d(self, mesh):
254 | '''
255 | Interpolate the band energies in the primitive cell using zero-padding fft.
256 | '''
257 |
258 | # Somehow, only numpy irfft/rfft support fft interpolation.
259 | from numpy.fft import irfftn, rfftn, irfft, rfft
260 |
261 | mesh = np.asarray(mesh, dtype=int)
262 | assert mesh.shape == (3,), "Invalid dimension of new mesh!"
263 | nx, ny, nz = self.kmesh
264 | nnx, nny, nnz = mesh
265 |
266 | ebands3d_uc_interp = []
267 | for ispin in range(self.nspin):
268 | uc_tmp = []
269 | for b3d in self.fermi_ebands3d_uc[ispin]:
270 | b0 = irfft(rfft(b3d), nnz, axis=2) * nnz / nz # 1. interpolate along the z-axis
271 | b1 = np.swapaxes(b0, 1, 2) # 2. interpolate along the y-axis
272 | b2 = irfft(rfft(b1), nny, axis=2) * nny / ny
273 | b3 = np.swapaxes(b2, 0, 2) # 2. interpolate along the x-axis
274 | b4 = irfft(rfft(b3), nnx, axis=2) * nnx / nx
275 | b5 = np.swapaxes(
276 | np.swapaxes(b4, 0, 2), 1, 2
277 | )
278 |
279 | # b3d_interp = irfftn(
280 | # rfftn(b3d), s=mesh, axes=(0,1,2)
281 | # ) * np.prod(mesh) / np.prod(self.kmesh) # only keep the real part, the imaginary part is supposed to be small
282 | uc_tmp.append(b5.copy())
283 | ebands3d_uc_interp.append(uc_tmp)
284 |
285 | self.kmesh = mesh
286 | self.fermi_ebands3d_uc = ebands3d_uc_interp
287 |
288 |
289 | def get_fermi_ebands3d(self):
290 | '''
291 | For those bands that corss the Fermi level, unfold the band energies on
292 | the irreducible BZ onto the whole reciprocal primitive cell.
293 | '''
294 |
295 | # band energies of the k-points within the primitive cell
296 | self.fermi_ebands3d_uc = []
297 | # band energies of the k-points within the Brillouin Zone
298 | # self.fermi_ebands3d_bz = []
299 |
300 | # nx, ny, nz = self.kmesh
301 | for ispin in range(self.nspin):
302 | uc_tmp = []
303 | # bz_tmp = []
304 | for iband in self.fermi_xbands[ispin]:
305 | # the band energies of the k-points within primitive cell
306 | etmp = self.ir_ebands[ispin, self.grid_to_ir_map, iband]
307 | etmp.shape = list(reversed(self.kmesh)) # the first axis of etmp corresponds to the last cell direction
308 | # x-index in the "grid" of ir_kpts_map runs fastest
309 | etmp = np.swapaxes(etmp, 0, 2) # swap axes to turn back the order
310 | # # make the band energies periodic in the primitive cell
311 | # etmp = np.tile(etmp, (2,2,2))[:nx+1, :ny+1, :nz+1]
312 | uc_tmp.append(etmp)
313 |
314 | # # the band energies of the k-points within Brillouin Zone
315 | # btmp = np.tile(etmp, (2,2,2))
316 | # s = btmp.shape
317 | # btmp.shape = (btmp.size)
318 | # # set the band energies of the k-points outside BZ to a large
319 | # # one so that the energy isosurface will not extent outside
320 | # # beyond the BZ.
321 | # btmp[np.logical_not(self.bz_in_kgrid_2uc)] = self.emax + 100.
322 | # btmp.shape = s
323 | # bz_tmp.append(btmp)
324 |
325 | self.fermi_ebands3d_uc.append(uc_tmp)
326 | # self.fermi_ebands3d_bz.append(bz_tmp)
327 |
328 | # periodic band energies, mesh size +1
329 | # self.kmesh = [nx+1, ny+1, nz+1]
330 |
331 | def to_bxsf(self, prefix='ebands3d', ncol=6):
332 | '''
333 | Output the ebands3d as Xcrysden .bxsf format.
334 | '''
335 |
336 | with open('{:s}.bxsf'.format(prefix), 'w') as out:
337 | out.write("BEGIN_INFO\n")
338 | out.write(" # Launch as: xcrysden --bxsf ebands3d.bxsf\n")
339 | out.write(" Fermi Energy: {:12.6f}\n".format(self.efermi))
340 | out.write("END_INFO\n\n")
341 |
342 | out.write("BEGIN_BLOCK_BANDGRID_3D\n")
343 | out.write(" band_energies\n")
344 | out.write(" BANDGRID_3D_BANDS\n")
345 |
346 | # the number of bands that corss the Fermi level
347 | number_fermi_xbands = sum([len(xx) for xx in self.fermi_xbands])
348 | out.write(" {:d}\n".format(number_fermi_xbands))
349 | # number of data-points in each direction (i.e. nx ny nz for 3D gr)
350 | out.write(" {:5d}{:5d}{:5d}\n".format(*(x for x in self.kmesh)))
351 | # origin of the bandgrid.
352 | # Warning: origin should be (0,0,0) (i.e. Gamma point)
353 | out.write(" {:16.8f}{:16.8f}{:16.8f}\n".format(0.0, 0.0, 0.0))
354 | # Reciprocal lattice vector
355 | out.write(
356 | '\n'.join([" " + ''.join(["%16.8f" % xx for xx in row])
357 | for row in self.atoms.cell.reciprocal()])
358 | )
359 |
360 | # write the band grid for each band, the values inside a band grid
361 | # are specified in row-major (i.e. C) order. This means that values
362 | # are written as:
363 | #
364 | # C-syntax:
365 | # for (i=0; i