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phonopy/test/qha/test_electron.py

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"""Tests of electronic free energy calculations."""
import numpy as np
from phonopy.qha.electron import ElectronFreeEnergy, get_free_energy_at_T
eigvals_Al = """ -3.1277 20.6836 20.6836 20.6836 22.1491 22.1491 22.1491 24.4979 27.5181 27.5181 30.3260 32.6840
-2.9388 18.0492 20.1052 20.1052 22.8186 23.0196 23.0196 26.3365 26.5334 26.5334 29.6719 33.6291
-2.3735 14.6746 19.3975 19.3975 22.6320 24.0932 24.0932 25.3438 25.3438 28.3204 29.5706 36.0714
-1.4364 11.4634 18.9510 18.9510 22.3995 22.8160 22.8160 26.8047 26.9530 26.9530 32.6888 39.6579
-0.1346 8.5159 18.8099 18.8099 21.4127 21.4127 22.3759 25.3790 29.2176 29.2176 35.6322 42.6390
1.5221 5.8657 18.9847 18.9847 20.2918 20.2918 22.6465 24.1761 31.5666 31.5666 38.3066 40.4901
3.4186 3.6381 19.4442 19.4442 19.5221 19.5221 23.1558 23.3545 32.9258 32.9258 38.9022 38.9022
-2.8758 18.9505 18.9505 19.2472 21.5769 24.2562 24.2562 24.8357 26.4379 27.7554 30.6552 32.9737
-2.4362 15.8850 18.0658 19.3526 21.9439 22.8664 24.6306 25.6366 27.1817 29.1447 30.0695 34.6029
-1.6233 12.6395 17.4906 19.0119 20.8203 23.7369 24.5307 25.0979 28.0860 28.5913 32.3824 37.6111
-0.4435 9.6144 17.2336 18.8057 19.2655 23.7046 24.2555 25.9221 27.3519 30.1704 35.4034 40.7533
1.0942 6.8692 17.2968 17.9784 18.9243 22.5071 24.4342 25.6721 28.8218 32.2635 38.2124 40.1962
2.9744 4.4380 17.0381 17.6817 19.3430 21.6029 24.5913 25.0359 31.2280 32.9637 39.1395 39.1931
2.3121 5.2101 16.4244 18.3885 20.0896 21.0092 23.9865 25.7133 31.0912 32.2886 38.2309 40.0713
0.5427 7.7489 16.1423 19.4079 20.7331 21.1501 23.6107 26.7041 28.5427 30.7951 37.4157 40.3394
-0.8771 10.5866 16.1970 20.5854 20.9133 22.5016 23.5127 26.1216 27.4579 29.1097 34.5738 39.2435
-1.9354 13.6715 16.6023 21.0073 22.3283 23.5478 24.1220 24.1358 26.1200 29.7584 31.5637 35.6661
-2.6244 16.6578 17.6073 21.1782 22.4320 23.4320 24.4533 24.5964 25.9025 28.4526 30.3428 33.3116
-2.1230 17.0498 17.0499 17.2117 20.3324 20.5199 27.1756 27.1756 28.4495 29.9827 32.3264 33.9139
-1.4364 14.0702 16.3562 17.6688 18.4931 20.7396 27.4875 27.7483 29.3160 31.3391 32.8856 35.8011
-0.3818 11.0239 15.9867 16.7172 17.6464 22.5592 26.2470 27.7819 29.9376 31.2676 35.9602 38.8919
1.0324 8.2083 15.3220 15.9396 17.6733 24.8225 25.0254 27.8554 28.8179 33.0868 38.8945 40.2488
2.7938 5.6834 14.2496 16.2151 18.0107 24.0438 26.3596 28.3519 28.7038 33.1391 39.4687 39.8233
3.4546 4.9101 13.5162 16.8135 18.6785 23.3514 26.0635 29.0454 30.4550 30.8867 37.2317 41.9795
1.5826 7.3154 13.1357 17.7333 19.6719 22.9643 25.6046 28.1638 29.5182 31.1078 37.0549 40.4665
0.0503 9.9872 13.1483 18.9708 20.9766 22.8626 25.2627 25.6330 28.4632 31.5926 35.8711 40.1853
-1.1254 12.5101 13.9308 20.5052 22.5348 22.6411 23.8516 24.7422 26.9138 32.1269 33.2147 36.8510
-0.8772 15.5164 15.5484 15.5484 16.2930 19.0542 29.5612 30.0381 30.0381 34.1852 34.5512 35.7550
0.0499 12.6854 14.4255 15.0677 16.3290 19.5669 28.9196 30.6637 32.0964 33.6578 36.8771 37.9212
1.3364 9.8550 12.8859 14.9107 16.4954 21.5901 27.7818 30.3954 32.8147 33.7966 39.8767 40.6293
2.9701 7.2633 11.6838 15.0766 16.7762 24.1581 26.7639 29.6695 32.6267 33.4293 39.9905 40.8154
4.8133 5.0847 10.8359 15.5660 17.3558 25.9996 26.7799 28.9706 30.9545 32.6742 37.6272 42.9814
2.9762 7.1822 10.3939 16.3788 18.2658 25.5158 27.6668 28.0986 29.4689 32.6027 36.6015 40.3587
1.3386 9.2581 10.7780 17.5157 19.4890 25.0503 25.7043 26.8065 29.2348 33.3919 35.8723 38.9980
0.8471 12.4050 14.2859 14.4763 14.4764 18.0073 31.0512 32.4353 32.4353 37.0880 38.7236 38.7236
2.0018 10.7106 11.7903 14.2095 15.3867 18.7232 30.6140 32.7541 34.0716 36.9988 40.9089 41.0450
3.4977 9.0487 9.5311 14.2659 15.7864 20.9765 29.6757 32.0834 33.8425 36.6240 40.9498 41.6014
5.2805 6.7761 8.5219 14.6456 16.3071 23.7886 28.8830 31.0008 31.3121 35.7834 39.4960 43.4559
4.7094 6.9396 8.4165 15.3505 17.1299 26.7616 28.3497 28.3536 29.6164 34.2307 38.9455 40.2089
3.0171 8.9287 13.5473 13.8336 13.8337 17.3391 32.6592 34.2449 34.2449 39.7783 41.5730 41.5730
4.3406 7.5139 11.3135 13.7809 14.9121 18.2871 32.4082 34.1511 34.3731 39.8351 41.2857 41.8528
5.5518 6.8934 8.9633 14.0512 15.5459 20.7675 31.4820 32.2752 32.8940 38.0395 42.0569 43.0097
5.0903 6.4198 13.2988 13.6195 13.6195 17.1106 33.5260 35.0595 35.0595 40.6400 41.4881 41.4881
-1.8729 14.5983 15.7752 20.0507 20.6408 21.9012 25.8147 25.8394 27.2214 31.3730 31.4693 34.5407
-0.9391 11.8364 14.8883 18.8718 20.2343 23.2004 24.4738 26.1256 28.6676 30.8113 34.3788 37.5689
0.3582 8.9565 14.6749 17.3823 20.2102 22.9433 25.3549 26.4385 29.0862 31.2195 37.2961 40.1885
2.0082 6.3313 14.8252 16.2177 20.4216 21.8312 26.2124 27.7848 28.7446 32.4783 38.1010 40.4889
3.8848 4.1277 15.1821 15.5231 20.7975 21.1450 26.4911 27.5154 30.4774 31.7924 38.7916 39.5810
-0.6292 12.9792 14.2427 16.5505 18.5385 20.6536 26.9617 29.1511 30.3991 32.8989 34.2067 37.3428
0.5420 10.4434 13.5244 14.9335 18.9938 22.1878 25.6915 29.5785 31.7926 32.4728 36.8529 40.5648
2.0672 7.7813 13.3491 13.8065 19.2194 24.1499 24.9634 29.6058 31.2837 33.0395 38.6684 40.8047
3.9268 5.3861 12.5780 13.9932 19.6732 23.4970 27.2392 29.1851 31.0195 31.7357 39.1919 40.2956
3.2758 6.1349 11.9830 14.7085 20.4249 22.8833 27.7011 28.6745 30.8156 31.5522 37.2563 41.9681
1.5213 8.5869 11.7767 15.7741 21.4613 22.5212 25.3846 28.2720 30.7702 32.4722 36.7284 39.6965
0.1119 10.8840 12.3677 17.1689 21.9260 22.6607 23.6917 27.5822 29.4141 33.2039 34.7654 40.4939
1.0919 11.8165 12.5383 13.2743 17.4048 19.6643 28.4790 32.1041 33.0081 35.2884 37.2198 41.3866
2.4868 9.4996 11.1896 12.7092 18.1054 21.4132 27.3901 32.0921 33.5785 35.2106 39.6399 40.6491
4.2143 7.0694 10.1259 12.9167 18.5671 24.0127 26.4590 30.7158 32.5356 35.0403 40.0058 41.4346
4.8799 6.2477 9.4489 13.5225 19.2527 25.5229 26.9553 28.3747 31.3499 34.7116 38.3165 41.9474
3.0354 8.0981 9.5993 14.4813 20.2300 24.7073 25.8500 29.7277 30.0591 33.8250 37.5670 39.0913
3.2574 9.1550 11.1192 12.5153 16.7204 19.0343 30.3287 33.6445 34.2078 38.5007 40.9696 41.0959
4.8135 7.9633 9.0879 12.2290 17.6533 21.0074 29.4325 31.5949 34.2321 38.4291 41.5998 42.0746
6.2450 6.7644 7.7368 12.6826 18.3452 23.8436 28.3090 29.1089 33.0561 36.9471 40.9009 41.9419
5.3209 6.6614 10.8866 12.2842 16.4922 18.8192 32.2083 32.4183 35.1006 40.3870 41.4306 41.6230
1.8240 9.7233 11.1917 13.4056 20.8674 22.5153 24.4975 31.1765 32.0183 34.4649 36.8893 39.5759
3.4518 7.6483 10.8039 12.2290 21.6687 23.1221 24.8497 30.3322 32.2200 34.5737 38.4224 40.8270
5.2762 5.5505 11.0226 11.6097 22.0715 22.5661 27.0183 28.1663 32.4880 34.4399 40.0294 40.8607
3.9768 9.0269 9.7357 10.7187 20.1990 22.0127 26.3436 31.0282 34.0386 37.6527 40.1521 40.4888
5.7516 7.1691 8.9266 10.4890 21.2577 24.1281 25.4547 28.2380 34.3710 38.0208 41.3410 42.0288
5.1648 7.4030 8.8536 11.1407 22.0811 24.0947 25.3453 27.7602 33.6054 37.1388 40.1252 40.8104
6.0139 7.3687 8.7944 10.3799 19.9725 21.8262 28.1228 29.1805 35.1953 40.0277 42.0199 42.2035
7.1712 7.1712 8.1868 9.1337 23.8810 23.8810 24.4184 26.4784 35.2568 40.0588 42.6207 42.6207"""
def test_Al():
"""Test of ElectronFreeEnergy by Aluminium.
VASP 5.4.4 was run with following setting parameters.
POSCAR
------
Fm-3m (225) / -F 4 2 3 (523) / m-3m
1.0
0.0000000000000000 2.0196332190180484 2.0196332190180484
2.0196332190180484 0.0000000000000000 2.0196332190180484
2.0196332190180484 2.0196332190180484 0.0000000000000000
Al
1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
INCAR
-----
PREC = Accurate
IBRION = -1
NSW = 1
ISIF = 2
NELMIN = 5
ENCUT = 300
EDIFF = 1.000000e-08
EDIFFG = -1.000000e-08
ISMEAR = -1
SIGMA = 0.08617338256808316
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
KPOINTS
-------
Automatic mesh
0
Gamma
12 12 12
0 0 0
POTCAR
------
PAW_PBE Al 04Jan2001
"""
weights = np.array(
[
1,
8,
8,
8,
8,
8,
4,
6,
24,
24,
24,
24,
24,
24,
24,
24,
24,
12,
6,
24,
24,
24,
24,
24,
24,
24,
12,
6,
24,
24,
24,
24,
24,
12,
6,
24,
24,
24,
12,
6,
24,
12,
3,
24,
48,
48,
48,
24,
24,
48,
48,
48,
48,
48,
24,
24,
48,
48,
48,
24,
24,
48,
24,
12,
24,
48,
24,
24,
48,
24,
12,
6,
],
dtype="int64",
)
eigvals = np.reshape([float(x) for x in eigvals_Al.split()], (1, len(weights), -1))
n_electrons = 3.0
efe = ElectronFreeEnergy(eigvals, weights, n_electrons)
efe.run(1000)
_efermi = efe.mu # E-fermi : 7.9104
_entropy = efe.entropy # EENTRO = -0.00959209
_energy = efe.energy # EBANDS = 10.76680671
assert np.abs(_efermi - 7.9104) < 1e-4
assert np.abs(_entropy - 0.00959209) < 1e-6
assert np.abs(_energy - 10.76680671) < 1e-6
(temperaturs, free_energy) = get_free_energy_at_T(
0, 1000, 10, eigvals, weights, n_electrons
)
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