# creates: vasp_si_bandstructure.png from ase.build import bulk from ase.dft.band_structure import BandStructure import numpy as np atoms = bulk('Si') ref = 5.92456665 kpts = np.array([[ 0.5 , 0.25 , 0.75 ], [ 0.466667, 0.233333, 0.7 ], [ 0.433333, 0.216667, 0.65 ], [ 0.4 , 0.2 , 0.6 ], [ 0.366667, 0.183333, 0.55 ], [ 0.333333, 0.166667, 0.5 ], [ 0.3 , 0.15 , 0.45 ], [ 0.266667, 0.133333, 0.4 ], [ 0.233333, 0.116667, 0.35 ], [ 0.2 , 0.1 , 0.3 ], [ 0.166667, 0.083333, 0.25 ], [ 0.133333, 0.066667, 0.2 ], [ 0.1 , 0.05 , 0.15 ], [ 0.066667, 0.033333, 0.1 ], [ 0.033333, 0.016667, 0.05 ], [ 0. , 0. , 0. ], [ 0.035714, 0. , 0.035714], [ 0.071429, 0. , 0.071429], [ 0.107143, 0. , 0.107143], [ 0.142857, 0. , 0.142857], [ 0.178571, 0. , 0.178571], [ 0.214286, 0. , 0.214286], [ 0.25 , 0. , 0.25 ], [ 0.285714, 0. , 0.285714], [ 0.321429, 0. , 0.321429], [ 0.357143, 0. , 0.357143], [ 0.392857, 0. , 0.392857], [ 0.428571, 0. , 0.428571], [ 0.464286, 0. , 0.464286], [ 0.5 , 0. , 0.5 ]]) energies = np.array([[[ -1.8719, -1.8719, 1.896 , 1.896 , 9.9847, 9.9848, 10.7179, 10.7179, 16.3164, 16.3164, 18.7643, 18.7644, 22.12 , 22.12 , 24.2139, 24.214 , 24.6634, 24.6635, 25.647 , 25.6471, 29.354 , 29.3541, 33.1805, 33.183 ], [ -2.2103, -1.5473, 1.7299, 2.15 , 9.7729, 9.8081, 10.484 , 11.4377, 15.6543, 16.6937, 18.3613, 19.3913, 21.486 , 22.5026, 23.7336, 23.8698, 25.0892, 25.0928, 25.5 , 26.0423, 28.835 , 29.9382, 31.8389, 33.5773], [ -2.6037, -1.1843, 1.6932, 2.443 , 9.4486, 9.6039, 10.2967, 12.4433, 14.9254, 16.5 , 18.5475, 19.9207, 20.8098, 22.3632, 22.5643, 24.2574, 25.4175, 25.579 , 26.0956, 26.217 , 28.6439, 30.1375, 30.9884, 33.8185], [ -3.0294, -0.7837, 1.7689, 2.7667, 9.1118, 9.4829, 10.1514, 13.5061, 14.1964, 15.9525, 19.0523, 20.0908, 20.1664, 21.3861, 22.2674, 24.3882, 25.6385, 25.8868, 26.3955, 27.0953, 28.9185, 29.1932, 31.5653, 33.7943], [ -3.4653, -0.3452, 1.9377, 3.1135, 8.8189, 9.421 , 10.042 , 13.4889, 14.5853, 15.3467, 19.3402, 19.6508, 19.8789, 20.443 , 22.4422, 23.8594, 25.6162, 26.3879, 27.1776, 27.3199, 29.1227, 29.4439, 32.3577, 33.7513], [ -3.8933, 0.1309, 2.1829, 3.4731, 8.573 , 9.4254, 9.9602, 12.8083, 14.7624, 15.6129, 18.7207, 18.9656, 19.5516, 20.6621, 22.2717, 23.6605, 25.3157, 26.7113, 26.7774, 28.4047, 29.9985, 30.2285, 32.28 , 33.2525], [ -4.301 , 0.6439, 2.4905, 3.833 , 8.3732, 9.4968, 9.8914, 12.1533, 14.2222, 16.4197, 17.6265, 18.4395, 19.3934, 21.227 , 21.4938, 24.1161, 24.6403, 26.5225, 27.0032, 29.7385, 30.485 , 30.8192, 31.6171, 34.122 ], [ -4.6791, 1.1934, 2.8505, 4.1822, 8.2234, 9.5997, 9.8702, 11.5362, 13.754 , 16.5268, 16.7294, 17.9964, 19.6089, 20.7654, 21.6316, 24.0116, 24.7733, 26.3903, 27.3109, 29.5881, 30.8624, 31.1446, 32.9522, 34.5147], [ -5.0215, 1.7782, 3.2521, 4.5102, 8.1239, 9.581 , 10.0307, 10.9566, 13.3538, 15.5005, 16.5291, 17.623 , 19.3788, 21.0737, 21.4625, 23.9596, 25.4904, 26.0844, 27.6384, 28.6624, 31.2283, 32.4231, 34.1963, 34.653 ], [ -5.3242, 2.3958, 3.6847, 4.8092, 8.072 , 9.4505, 10.3284, 10.4101, 12.9888, 14.6112, 16.0752, 17.3176, 18.7107, 20.7833, 22.1802, 24.3883, 25.4674, 26.2416, 27.9822, 28.2529, 31.4991, 33.2501, 34.6253, 35.0368], [ -5.584 , 3.0417, 4.1356, 5.0757, 8.0637, 9.2674, 9.8997, 10.6249, 12.6042, 13.9822, 15.5114, 17.0853, 18.1162, 19.9478, 23.4681, 24.1582, 25.4628, 27.0066, 28.2168, 28.3413, 31.7029, 33.2457, 34.1533, 36.0611], [ -5.7989, 3.7093, 4.5899, 5.3091, 8.096 , 9.0571, 9.4335, 10.6789, 12.363 , 13.6838, 14.914 , 16.9356, 17.6552, 19.1182, 23.2204, 24.8241, 26.2215, 27.7893, 28.3512, 28.72 , 31.84 , 32.9072, 33.5178, 36.746 ], [ -5.9674, 4.3838, 5.025 , 5.5043, 8.1571, 8.8399, 9.015 , 10.259 , 12.5694, 13.5845, 14.3484, 16.8668, 17.3185, 18.3352, 22.3058, 26.1801, 27.0723, 28.5404, 28.5538, 29.1176, 31.8815, 32.4588, 32.8549, 36.1559], [ -6.0884, 5.0297, 5.4077, 5.6563, 8.2299, 8.6296, 8.6612, 9.65 , 13.0092, 13.5712, 13.8791, 16.8645, 17.0921, 17.6434, 21.5479, 27.4742, 27.8998, 28.7282, 29.2679, 29.513 , 31.788 , 31.996 , 32.1979, 35.6287], [ -6.1613, 5.5613, 5.6846, 5.7548, 8.2903, 8.4091, 8.4278, 9.1627, 13.4162, 13.5657, 13.5826, 16.8969, 16.9598, 17.1224, 21.0366, 28.5011, 28.6017, 28.8677, 29.856 , 29.8939, 31.5295, 31.5761, 31.615 , 35.2712], [ -6.1857, 5.788 , 5.788 , 5.788 , 8.3138, 8.3138, 8.3138, 8.9886, 13.4551, 13.5894, 13.5894, 16.9136, 16.9136, 16.9136, 20.8535, 28.8986, 28.8986, 28.8986, 30.129 , 30.129 , 31.3402, 31.3402, 31.3402, 35.1457], [ -6.1632, 5.6364, 5.6943, 5.6943, 8.2561, 8.4362, 8.4363, 9.1376, 13.3996, 13.5569, 13.6141, 16.956 , 16.956 , 17.0455, 21.0238, 28.5605, 28.5605, 28.947 , 29.8448, 29.8853, 31.5229, 31.582 , 31.5821, 35.3151], [ -6.0962, 5.2452, 5.4536, 5.4536, 8.0963, 8.7583, 8.7583, 9.5017, 12.9469, 13.6885, 13.8478, 17.0747, 17.0747, 17.346 , 21.518 , 27.7696, 27.7696, 29.0306, 29.1391, 29.3657, 31.8584, 32.0218, 32.0218, 35.8194], [ -5.9848, 4.7235, 5.1415, 5.1415, 7.867 , 9.2049, 9.2049, 9.9071, 12.4501, 13.8123, 14.2939, 17.2717, 17.2717, 17.6989, 22.2862, 26.8308, 26.8308, 28.2314, 28.7248, 29.175 , 32.1499, 32.4076, 32.4077, 36.6204], [ -5.8292, 4.1392, 4.8081, 4.8081, 7.6025, 9.7251, 9.7251, 10.0992, 12.2157, 13.9855, 14.8586, 17.5453, 17.5453, 18.0685, 23.256 , 25.8576, 25.8576, 27.2453, 28.0625, 29.3886, 32.3698, 32.7055, 32.7055, 37.6285], [ -5.63 , 3.5226, 4.478 , 4.478 , 7.3293, 9.8663, 10.2895, 10.2895, 12.4666, 14.2031, 15.5102, 17.8865, 17.8865, 18.4681, 24.3556, 24.8769, 24.8769, 26.2185, 27.3801, 29.6856, 32.4636, 32.9117, 32.9118, 37.2868], [ -5.3877, 2.8919, 4.1691, 4.1691, 7.0678, 9.3792, 10.8851, 10.8851, 13.0349, 14.4747, 16.2214, 18.2921, 18.2922, 18.8997, 23.9508, 23.9508, 25.2176, 25.5044, 26.7008, 30.096 , 32.3961, 33.0677, 33.0678, 36.1881], [ -5.103 , 2.2538, 3.8875, 3.8875, 6.8315, 8.8348, 11.5065, 11.5065, 13.7326, 14.7954, 16.9671, 18.7368, 18.7368, 19.3867, 23.1032, 23.1032, 24.2379, 26.0493, 26.626 , 30.6671, 32.109 , 33.0584, 33.0585, 35.1901], [ -4.7771, 1.6134, 3.6374, 3.6374, 6.6279, 8.3095, 12.1377, 12.1377, 14.475 , 15.1559, 17.7119, 19.1372, 19.1372, 19.9371, 22.4029, 22.4029, 23.288 , 25.4467, 27.6348, 31.4424, 31.5389, 32.5669, 32.5669, 34.585 ], [ -4.4111, 0.9752, 3.4224, 3.4224, 6.4645, 7.8328, 12.7829, 12.7829, 15.2308, 15.5738, 18.4078, 19.3181, 19.3181, 20.5601, 22.0382, 22.0382, 22.3731, 24.9429, 28.4734, 30.6975, 31.5772, 31.5772, 32.306 , 33.4205], [ -4.006 , 0.3431, 3.2436, 3.2436, 6.3475, 7.4156, 13.4387, 13.4387, 15.9802, 16.0402, 18.9762, 19.0567, 19.0567, 21.2593, 21.4901, 22.2082, 22.2082, 24.616 , 29.1372, 29.6942, 30.3953, 30.3953, 31.679 , 33.3345], [ -3.5642, -0.2784, 3.1042, 3.1042, 6.2793, 7.064 , 14.1111, 14.1111, 16.5581, 16.7126, 18.5182, 18.5182, 19.3103, 20.6566, 22.0339, 22.8057, 22.8057, 24.5452, 28.6214, 29.1794, 29.1794, 29.6229, 30.5584, 32.8451], [ -3.0876, -0.8863, 3.0037, 3.0037, 6.2623, 6.7765, 14.7728, 14.7728, 17.1201, 17.4077, 17.8504, 17.8504, 19.3349, 19.8627, 22.8644, 23.6249, 23.6249, 24.7429, 27.5978, 27.9651, 27.9651, 29.0422, 30.4427, 32.3347], [ -2.5785, -1.4744, 2.9437, 2.9437, 6.3021, 6.5565, 15.41 , 15.41 , 17.2036, 17.2036, 17.7555, 18.0538, 19.0775, 19.1146, 23.7456, 24.5645, 24.5645, 24.9649, 26.8166, 26.8167, 26.9285, 27.9975, 30.8961, 31.8679], [ -2.0397, -2.0397, 2.9235, 2.9235, 6.399 , 6.3991, 15.775 , 15.775 , 16.8298, 16.8298, 18.4119, 18.4119, 18.6257, 18.6257, 24.5738, 24.5739, 25.3583, 25.3583, 25.9521, 25.9521, 27.1466, 27.1466, 31.3822, 31.3825]]]) bs = BandStructure(cell=atoms.cell, kpts=kpts, energies=energies, reference=ref) bs.plot(emin=-13, filename='vasp_si_bandstructure.png')