----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:48:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): *1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 *8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 *33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 *36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 *41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 *49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): *1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 > 1 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 > 2 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 > 3 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 > 4 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 > 5 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 > 6 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 > 7 *8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 > 8 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 > 9 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 > 10 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 > 11 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 > 12 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 > 13 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 > 14 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 > 15 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 > 16 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 > 17 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 > 18 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 > 19 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 > 20 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 > 21 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 > 22 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 > 23 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 > 24 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 > 25 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 > 26 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 > 27 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 > 28 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 > 29 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 > 30 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 > 31 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 > 32 *33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 34 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 35 *36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 36 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 37 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 38 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 39 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 40 *41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 > 41 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 > 42 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 > 43 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 > 44 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 > 45 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 > 46 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 > 47 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 > 48 *49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 > 49 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 > 50 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 > 51 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 > 52 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 > 53 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 > 54 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 > 55 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 > 56 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 > 57 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 > 58 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 > 59 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 > 60 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 > 61 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 > 62 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 > 63 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 > 64 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 > 65 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 > 66 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 > 67 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 > 68 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 > 69 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 > 70 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 > 71 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): *1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 > 1 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 > 2 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 > 3 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 > 4 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 > 5 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 > 6 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 > 7 *8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 > 8 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 > 9 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 > 10 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 > 11 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 > 12 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 > 13 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 > 14 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 > 15 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 > 16 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 > 17 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 > 18 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 > 19 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 > 20 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 > 21 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 > 22 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 > 23 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 > 24 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 > 25 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 > 26 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 > 27 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 > 28 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 > 29 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 > 30 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 > 31 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 > 32 *33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 34 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 35 *36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 36 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 37 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 38 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 39 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 40 *41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 > 41 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 > 42 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 > 43 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 > 44 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 > 45 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 > 46 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 > 47 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 > 48 *49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 > 49 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 > 50 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 > 51 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 > 52 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 > 53 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 > 54 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 > 55 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 > 56 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 > 57 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 > 58 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 > 59 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 > 60 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 > 61 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 > 62 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 > 63 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 > 64 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 > 65 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 > 66 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 > 67 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 > 68 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 > 69 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 > 70 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 > 71 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5364517 0.0000000 0.0000000 0.0000000 4.5364517 0.0000000 0.0000000 0.0000000 4.5364517 -------------------------- Born effective charges -------------------------- 1 Cs 1.2101435 0.0585605 -0.0689579 0.2551228 1.2791151 -0.2650397 -0.2280132 -0.0588450 1.2895020 2 Cs 1.2791151 0.2551228 -0.2650397 0.0585605 1.2101435 -0.0689579 -0.0588450 -0.2280132 1.2895020 3 Cs 1.2101435 -0.0585605 -0.0689579 -0.2551228 1.2791151 0.2650397 -0.2280132 0.0588450 1.2895020 4 Cs 1.2791151 -0.2551228 -0.2650397 -0.0585605 1.2101435 0.0689579 -0.0588450 0.2280132 1.2895020 5 Cs 1.2791151 0.2551228 0.2650397 0.0585605 1.2101435 0.0689579 0.0588450 0.2280132 1.2895020 6 Cs 1.2895020 0.2280132 0.0588450 0.0689579 1.2101435 0.0585605 0.2650397 0.2551228 1.2791151 7 Cs 1.2791151 0.2650397 0.2551228 0.0588450 1.2895020 0.2280132 0.0585605 0.0689579 1.2101435 8 Cs 1.2656601 0.0546712 0.2351286 0.2351286 1.2656601 0.0546712 0.0546712 0.2351286 1.2656601 9 Cs 1.2101435 0.0689579 0.0585605 0.2280132 1.2895020 0.0588450 0.2551228 0.2650397 1.2791151 10 Cs 1.2656601 0.2351286 -0.0546712 0.0546712 1.2656601 -0.2351286 -0.2351286 -0.0546712 1.2656601 11 Cs 1.2101435 0.0689579 -0.0585605 0.2280132 1.2895020 -0.0588450 -0.2551228 -0.2650397 1.2791151 12 Cs 1.2101435 0.0585605 0.0689579 0.2551228 1.2791151 0.2650397 0.2280132 0.0588450 1.2895020 13 Cs 1.2101435 -0.0585605 0.0689579 -0.2551228 1.2791151 -0.2650397 0.2280132 -0.0588450 1.2895020 14 Cs 1.2895020 0.0588450 0.2280132 0.2650397 1.2791151 0.2551228 0.0689579 0.0585605 1.2101435 15 Cs 1.2656601 -0.2351286 -0.0546712 -0.0546712 1.2656601 0.2351286 -0.2351286 0.0546712 1.2656601 16 Cs 1.2791151 0.2650397 -0.2551228 0.0588450 1.2895020 -0.2280132 -0.0585605 -0.0689579 1.2101435 17 Cs 1.2895020 0.2280132 -0.0588450 0.0689579 1.2101435 -0.0585605 -0.2650397 -0.2551228 1.2791151 18 Cs 1.2791151 -0.2551228 0.2650397 -0.0585605 1.2101435 -0.0689579 0.0588450 -0.2280132 1.2895020 19 Cs 1.2791151 -0.2650397 0.2551228 -0.0588450 1.2895020 -0.2280132 0.0585605 -0.0689579 1.2101435 20 Cs 1.2895020 -0.2280132 -0.0588450 -0.0689579 1.2101435 0.0585605 -0.2650397 0.2551228 1.2791151 21 Cs 1.2101435 -0.0689579 -0.0585605 -0.2280132 1.2895020 0.0588450 -0.2551228 0.2650397 1.2791151 22 Cs 1.2656601 -0.0546712 0.2351286 -0.2351286 1.2656601 -0.0546712 0.0546712 -0.2351286 1.2656601 23 Cs 1.2895020 -0.0588450 -0.2280132 -0.2650397 1.2791151 0.2551228 -0.0689579 0.0585605 1.2101435 24 Cs 1.2656601 0.2351286 0.0546712 0.0546712 1.2656601 0.2351286 0.2351286 0.0546712 1.2656601 25 Cs 1.2895020 -0.0588450 0.2280132 -0.2650397 1.2791151 -0.2551228 0.0689579 -0.0585605 1.2101435 26 Cs 1.2895020 0.0588450 -0.2280132 0.2650397 1.2791151 -0.2551228 -0.0689579 -0.0585605 1.2101435 27 Cs 1.2791151 -0.2650397 -0.2551228 -0.0588450 1.2895020 0.2280132 -0.0585605 0.0689579 1.2101435 28 Cs 1.2656601 -0.2351286 0.0546712 -0.0546712 1.2656601 -0.2351286 0.2351286 -0.0546712 1.2656601 29 Cs 1.2101435 -0.0689579 0.0585605 -0.2280132 1.2895020 -0.0588450 0.2551228 -0.2650397 1.2791151 30 Cs 1.2895020 -0.2280132 0.0588450 -0.0689579 1.2101435 -0.0585605 0.2650397 -0.2551228 1.2791151 31 Cs 1.2656601 -0.0546712 -0.2351286 -0.2351286 1.2656601 0.0546712 -0.0546712 0.2351286 1.2656601 32 Cs 1.2656601 0.0546712 -0.2351286 0.2351286 1.2656601 -0.0546712 -0.0546712 -0.2351286 1.2656601 33 Si 2.2200404 -0.0000000 0.0327935 -0.0000000 2.0286814 -0.0000000 -0.0327935 -0.0000000 2.2200404 34 Si 2.2200404 0.0327935 -0.0000000 -0.0327935 2.2200404 -0.0000000 -0.0000000 -0.0000000 2.0286814 35 Si 2.0286814 -0.0000000 -0.0000000 -0.0000000 2.2200404 -0.0327935 -0.0000000 0.0327935 2.2200404 36 Si 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 37 Si 2.0286814 -0.0000000 -0.0000000 -0.0000000 2.2200404 0.0327935 -0.0000000 -0.0327935 2.2200404 38 Si 2.2200404 -0.0000000 -0.0327935 -0.0000000 2.0286814 -0.0000000 0.0327935 -0.0000000 2.2200404 39 Si 2.2200404 -0.0327935 -0.0000000 0.0327935 2.2200404 -0.0000000 -0.0000000 -0.0000000 2.0286814 40 Si 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 41 Te -1.8950975 0.5062872 0.4110630 0.4762153 -1.7620083 -0.4386853 0.4586224 -0.4568581 -1.7763186 42 Te -1.7763186 -0.4568581 -0.4586224 -0.4386853 -1.7620083 -0.4762153 -0.4110630 -0.5062872 -1.8950975 43 Te -1.7763186 0.4586224 0.4568581 0.4110630 -1.8950975 -0.5062872 0.4386853 -0.4762153 -1.7620083 44 Te -1.7763186 -0.4586224 0.4568581 -0.4110630 -1.8950975 0.5062872 0.4386853 0.4762153 -1.7620083 45 Te -1.7763186 0.4568581 0.4586224 0.4386853 -1.7620083 -0.4762153 0.4110630 -0.5062872 -1.8950975 46 Te -1.8950975 -0.4110630 -0.5062872 -0.4586224 -1.7763186 -0.4568581 -0.4762153 -0.4386853 -1.7620083 47 Te -1.8950975 -0.5062872 -0.4110630 -0.4762153 -1.7620083 -0.4386853 -0.4586224 -0.4568581 -1.7763186 48 Te -1.7620083 0.4762153 0.4386853 0.5062872 -1.8950975 -0.4110630 0.4568581 -0.4586224 -1.7763186 49 Te -1.7478657 -0.4066193 -0.4151880 -0.4151880 -1.7478657 -0.4066193 -0.4066193 -0.4151880 -1.7478657 50 Te -1.7763186 0.4568581 -0.4586224 0.4386853 -1.7620083 0.4762153 -0.4110630 0.5062872 -1.8950975 51 Te -1.8950975 0.4110630 -0.5062872 0.4586224 -1.7763186 0.4568581 -0.4762153 0.4386853 -1.7620083 52 Te -1.7620083 -0.4386853 -0.4762153 -0.4568581 -1.7763186 -0.4586224 -0.5062872 -0.4110630 -1.8950975 53 Te -1.7763186 -0.4568581 0.4586224 -0.4386853 -1.7620083 0.4762153 0.4110630 0.5062872 -1.8950975 54 Te -1.8950975 0.5062872 -0.4110630 0.4762153 -1.7620083 0.4386853 -0.4586224 0.4568581 -1.7763186 55 Te -1.7620083 -0.4762153 0.4386853 -0.5062872 -1.8950975 0.4110630 0.4568581 0.4586224 -1.7763186 56 Te -1.7620083 -0.4762153 -0.4386853 -0.5062872 -1.8950975 -0.4110630 -0.4568581 -0.4586224 -1.7763186 57 Te -1.7478657 -0.4151880 0.4066193 -0.4066193 -1.7478657 0.4151880 0.4151880 0.4066193 -1.7478657 58 Te -1.7478657 0.4066193 -0.4151880 0.4151880 -1.7478657 0.4066193 -0.4066193 0.4151880 -1.7478657 59 Te -1.7763186 -0.4586224 -0.4568581 -0.4110630 -1.8950975 -0.5062872 -0.4386853 -0.4762153 -1.7620083 60 Te -1.7478657 0.4066193 0.4151880 0.4151880 -1.7478657 -0.4066193 0.4066193 -0.4151880 -1.7478657 61 Te -1.7620083 0.4386853 0.4762153 0.4568581 -1.7763186 -0.4586224 0.5062872 -0.4110630 -1.8950975 62 Te -1.7620083 0.4386853 -0.4762153 0.4568581 -1.7763186 0.4586224 -0.5062872 0.4110630 -1.8950975 63 Te -1.8950975 -0.4110630 0.5062872 -0.4586224 -1.7763186 0.4568581 0.4762153 0.4386853 -1.7620083 64 Te -1.7478657 -0.4066193 0.4151880 -0.4151880 -1.7478657 0.4066193 0.4066193 0.4151880 -1.7478657 65 Te -1.8950975 0.4110630 0.5062872 0.4586224 -1.7763186 -0.4568581 0.4762153 -0.4386853 -1.7620083 66 Te -1.7478657 -0.4151880 -0.4066193 -0.4066193 -1.7478657 -0.4151880 -0.4151880 -0.4066193 -1.7478657 67 Te -1.7478657 0.4151880 -0.4066193 0.4066193 -1.7478657 0.4151880 -0.4151880 0.4066193 -1.7478657 68 Te -1.7620083 0.4762153 -0.4386853 0.5062872 -1.8950975 0.4110630 -0.4568581 0.4586224 -1.7763186 69 Te -1.7478657 0.4151880 0.4066193 0.4066193 -1.7478657 -0.4151880 0.4151880 -0.4066193 -1.7478657 70 Te -1.7763186 0.4586224 -0.4568581 0.4110630 -1.8950975 0.5062872 -0.4386853 0.4762153 -1.7620083 71 Te -1.8950975 -0.5062872 0.4110630 -0.4762153 -1.7620083 0.4386853 0.4586224 0.4568581 -1.7763186 72 Te -1.7620083 -0.4386853 0.4762153 -0.4568581 -1.7763186 0.4586224 0.5062872 0.4110630 -1.8950975 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 154 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 9), data: (663, 26) @ (26, 9) |-- (163, 154), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 233), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.728 Solver_block: 200 / 400 - Time: 0.716 Solver_block: 300 / 400 - Time: 0.714 Solver_block: 400 / 400 - Time: 0.715 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.892 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 154 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 9), data: (663, 26) @ (26, 9) |-- (163, 154), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 233), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:48:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:48:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): 1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): 1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 > 1 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 > 2 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 > 3 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 > 4 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 > 5 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 > 6 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 > 7 8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 > 8 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 > 9 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 > 10 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 > 11 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 > 12 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 > 13 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 > 14 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 > 15 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 > 16 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 > 17 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 > 18 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 > 19 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 > 20 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 > 21 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 > 22 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 > 23 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 > 24 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 > 25 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 > 26 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 > 27 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 > 28 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 > 29 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 > 30 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 > 31 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 > 32 33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 34 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 35 36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 36 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 37 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 38 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 39 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 40 41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 > 41 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 > 42 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 > 43 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 > 44 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 > 45 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 > 46 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 > 47 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 > 48 49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 > 49 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 > 50 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 > 51 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 > 52 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 > 53 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 > 54 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 > 55 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 > 56 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 > 57 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 > 58 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 > 59 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 > 60 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 > 61 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 > 62 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 > 63 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 > 64 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 > 65 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 > 66 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 > 67 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 > 68 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 > 69 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 > 70 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 > 71 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5364517 0.0000000 0.0000000 0.0000000 4.5364517 0.0000000 0.0000000 0.0000000 4.5364517 -------------------------- Born effective charges -------------------------- 1 Cs 1.2101435 0.0585605 -0.0689579 0.2551228 1.2791151 -0.2650397 -0.2280132 -0.0588450 1.2895020 2 Cs 1.2791151 0.2551228 -0.2650397 0.0585605 1.2101435 -0.0689579 -0.0588450 -0.2280132 1.2895020 3 Cs 1.2101435 -0.0585605 -0.0689579 -0.2551228 1.2791151 0.2650397 -0.2280132 0.0588450 1.2895020 4 Cs 1.2791151 -0.2551228 -0.2650397 -0.0585605 1.2101435 0.0689579 -0.0588450 0.2280132 1.2895020 5 Cs 1.2791151 0.2551228 0.2650397 0.0585605 1.2101435 0.0689579 0.0588450 0.2280132 1.2895020 6 Cs 1.2895020 0.2280132 0.0588450 0.0689579 1.2101435 0.0585605 0.2650397 0.2551228 1.2791151 7 Cs 1.2791151 0.2650397 0.2551228 0.0588450 1.2895020 0.2280132 0.0585605 0.0689579 1.2101435 8 Cs 1.2656601 0.0546712 0.2351286 0.2351286 1.2656601 0.0546712 0.0546712 0.2351286 1.2656601 9 Cs 1.2101435 0.0689579 0.0585605 0.2280132 1.2895020 0.0588450 0.2551228 0.2650397 1.2791151 10 Cs 1.2656601 0.2351286 -0.0546712 0.0546712 1.2656601 -0.2351286 -0.2351286 -0.0546712 1.2656601 11 Cs 1.2101435 0.0689579 -0.0585605 0.2280132 1.2895020 -0.0588450 -0.2551228 -0.2650397 1.2791151 12 Cs 1.2101435 0.0585605 0.0689579 0.2551228 1.2791151 0.2650397 0.2280132 0.0588450 1.2895020 13 Cs 1.2101435 -0.0585605 0.0689579 -0.2551228 1.2791151 -0.2650397 0.2280132 -0.0588450 1.2895020 14 Cs 1.2895020 0.0588450 0.2280132 0.2650397 1.2791151 0.2551228 0.0689579 0.0585605 1.2101435 15 Cs 1.2656601 -0.2351286 -0.0546712 -0.0546712 1.2656601 0.2351286 -0.2351286 0.0546712 1.2656601 16 Cs 1.2791151 0.2650397 -0.2551228 0.0588450 1.2895020 -0.2280132 -0.0585605 -0.0689579 1.2101435 17 Cs 1.2895020 0.2280132 -0.0588450 0.0689579 1.2101435 -0.0585605 -0.2650397 -0.2551228 1.2791151 18 Cs 1.2791151 -0.2551228 0.2650397 -0.0585605 1.2101435 -0.0689579 0.0588450 -0.2280132 1.2895020 19 Cs 1.2791151 -0.2650397 0.2551228 -0.0588450 1.2895020 -0.2280132 0.0585605 -0.0689579 1.2101435 20 Cs 1.2895020 -0.2280132 -0.0588450 -0.0689579 1.2101435 0.0585605 -0.2650397 0.2551228 1.2791151 21 Cs 1.2101435 -0.0689579 -0.0585605 -0.2280132 1.2895020 0.0588450 -0.2551228 0.2650397 1.2791151 22 Cs 1.2656601 -0.0546712 0.2351286 -0.2351286 1.2656601 -0.0546712 0.0546712 -0.2351286 1.2656601 23 Cs 1.2895020 -0.0588450 -0.2280132 -0.2650397 1.2791151 0.2551228 -0.0689579 0.0585605 1.2101435 24 Cs 1.2656601 0.2351286 0.0546712 0.0546712 1.2656601 0.2351286 0.2351286 0.0546712 1.2656601 25 Cs 1.2895020 -0.0588450 0.2280132 -0.2650397 1.2791151 -0.2551228 0.0689579 -0.0585605 1.2101435 26 Cs 1.2895020 0.0588450 -0.2280132 0.2650397 1.2791151 -0.2551228 -0.0689579 -0.0585605 1.2101435 27 Cs 1.2791151 -0.2650397 -0.2551228 -0.0588450 1.2895020 0.2280132 -0.0585605 0.0689579 1.2101435 28 Cs 1.2656601 -0.2351286 0.0546712 -0.0546712 1.2656601 -0.2351286 0.2351286 -0.0546712 1.2656601 29 Cs 1.2101435 -0.0689579 0.0585605 -0.2280132 1.2895020 -0.0588450 0.2551228 -0.2650397 1.2791151 30 Cs 1.2895020 -0.2280132 0.0588450 -0.0689579 1.2101435 -0.0585605 0.2650397 -0.2551228 1.2791151 31 Cs 1.2656601 -0.0546712 -0.2351286 -0.2351286 1.2656601 0.0546712 -0.0546712 0.2351286 1.2656601 32 Cs 1.2656601 0.0546712 -0.2351286 0.2351286 1.2656601 -0.0546712 -0.0546712 -0.2351286 1.2656601 33 Si 2.2200404 -0.0000000 0.0327935 -0.0000000 2.0286814 -0.0000000 -0.0327935 -0.0000000 2.2200404 34 Si 2.2200404 0.0327935 -0.0000000 -0.0327935 2.2200404 -0.0000000 -0.0000000 -0.0000000 2.0286814 35 Si 2.0286814 -0.0000000 -0.0000000 -0.0000000 2.2200404 -0.0327935 -0.0000000 0.0327935 2.2200404 36 Si 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 37 Si 2.0286814 -0.0000000 -0.0000000 -0.0000000 2.2200404 0.0327935 -0.0000000 -0.0327935 2.2200404 38 Si 2.2200404 -0.0000000 -0.0327935 -0.0000000 2.0286814 -0.0000000 0.0327935 -0.0000000 2.2200404 39 Si 2.2200404 -0.0327935 -0.0000000 0.0327935 2.2200404 -0.0000000 -0.0000000 -0.0000000 2.0286814 40 Si 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 41 Te -1.8950975 0.5062872 0.4110630 0.4762153 -1.7620083 -0.4386853 0.4586224 -0.4568581 -1.7763186 42 Te -1.7763186 -0.4568581 -0.4586224 -0.4386853 -1.7620083 -0.4762153 -0.4110630 -0.5062872 -1.8950975 43 Te -1.7763186 0.4586224 0.4568581 0.4110630 -1.8950975 -0.5062872 0.4386853 -0.4762153 -1.7620083 44 Te -1.7763186 -0.4586224 0.4568581 -0.4110630 -1.8950975 0.5062872 0.4386853 0.4762153 -1.7620083 45 Te -1.7763186 0.4568581 0.4586224 0.4386853 -1.7620083 -0.4762153 0.4110630 -0.5062872 -1.8950975 46 Te -1.8950975 -0.4110630 -0.5062872 -0.4586224 -1.7763186 -0.4568581 -0.4762153 -0.4386853 -1.7620083 47 Te -1.8950975 -0.5062872 -0.4110630 -0.4762153 -1.7620083 -0.4386853 -0.4586224 -0.4568581 -1.7763186 48 Te -1.7620083 0.4762153 0.4386853 0.5062872 -1.8950975 -0.4110630 0.4568581 -0.4586224 -1.7763186 49 Te -1.7478657 -0.4066193 -0.4151880 -0.4151880 -1.7478657 -0.4066193 -0.4066193 -0.4151880 -1.7478657 50 Te -1.7763186 0.4568581 -0.4586224 0.4386853 -1.7620083 0.4762153 -0.4110630 0.5062872 -1.8950975 51 Te -1.8950975 0.4110630 -0.5062872 0.4586224 -1.7763186 0.4568581 -0.4762153 0.4386853 -1.7620083 52 Te -1.7620083 -0.4386853 -0.4762153 -0.4568581 -1.7763186 -0.4586224 -0.5062872 -0.4110630 -1.8950975 53 Te -1.7763186 -0.4568581 0.4586224 -0.4386853 -1.7620083 0.4762153 0.4110630 0.5062872 -1.8950975 54 Te -1.8950975 0.5062872 -0.4110630 0.4762153 -1.7620083 0.4386853 -0.4586224 0.4568581 -1.7763186 55 Te -1.7620083 -0.4762153 0.4386853 -0.5062872 -1.8950975 0.4110630 0.4568581 0.4586224 -1.7763186 56 Te -1.7620083 -0.4762153 -0.4386853 -0.5062872 -1.8950975 -0.4110630 -0.4568581 -0.4586224 -1.7763186 57 Te -1.7478657 -0.4151880 0.4066193 -0.4066193 -1.7478657 0.4151880 0.4151880 0.4066193 -1.7478657 58 Te -1.7478657 0.4066193 -0.4151880 0.4151880 -1.7478657 0.4066193 -0.4066193 0.4151880 -1.7478657 59 Te -1.7763186 -0.4586224 -0.4568581 -0.4110630 -1.8950975 -0.5062872 -0.4386853 -0.4762153 -1.7620083 60 Te -1.7478657 0.4066193 0.4151880 0.4151880 -1.7478657 -0.4066193 0.4066193 -0.4151880 -1.7478657 61 Te -1.7620083 0.4386853 0.4762153 0.4568581 -1.7763186 -0.4586224 0.5062872 -0.4110630 -1.8950975 62 Te -1.7620083 0.4386853 -0.4762153 0.4568581 -1.7763186 0.4586224 -0.5062872 0.4110630 -1.8950975 63 Te -1.8950975 -0.4110630 0.5062872 -0.4586224 -1.7763186 0.4568581 0.4762153 0.4386853 -1.7620083 64 Te -1.7478657 -0.4066193 0.4151880 -0.4151880 -1.7478657 0.4066193 0.4066193 0.4151880 -1.7478657 65 Te -1.8950975 0.4110630 0.5062872 0.4586224 -1.7763186 -0.4568581 0.4762153 -0.4386853 -1.7620083 66 Te -1.7478657 -0.4151880 -0.4066193 -0.4066193 -1.7478657 -0.4151880 -0.4151880 -0.4066193 -1.7478657 67 Te -1.7478657 0.4151880 -0.4066193 0.4066193 -1.7478657 0.4151880 -0.4151880 0.4066193 -1.7478657 68 Te -1.7620083 0.4762153 -0.4386853 0.5062872 -1.8950975 0.4110630 -0.4568581 0.4586224 -1.7763186 69 Te -1.7478657 0.4151880 0.4066193 0.4066193 -1.7478657 -0.4151880 0.4151880 -0.4066193 -1.7478657 70 Te -1.7763186 0.4586224 -0.4568581 0.4110630 -1.8950975 0.5062872 -0.4386853 0.4762153 -1.7620083 71 Te -1.8950975 -0.5062872 0.4110630 -0.4762153 -1.7620083 0.4386853 0.4586224 0.4568581 -1.7763186 72 Te -1.7620083 -0.4386853 0.4762153 -0.4568581 -1.7763186 0.4586224 0.5062872 0.4110630 -1.8950975 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 8, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 36, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:49:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:49:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): 1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.020967349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.020967349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020967349999998 Atomic positions (fractional): 1 Cs 0.63458787978446 0.41159321145036 0.85099996282601 132.905 > 1 2 Cs 0.91159321145036 0.13458787978446 0.35099996282601 132.905 > 2 3 Cs 0.36541212021554 0.41159321145036 0.14900003717399 132.905 > 3 4 Cs 0.08840678854964 0.13458787978446 0.64900003717399 132.905 > 4 5 Cs 0.08840678854964 0.86541212021554 0.35099996282601 132.905 > 5 6 Cs 0.85099996282601 0.36541212021554 0.58840678854964 132.905 > 6 7 Cs 0.58840678854964 0.85099996282601 0.36541212021554 132.905 > 7 8 Cs 0.14948809772692 0.14948809772692 0.14948809772692 132.905 > 8 9 Cs 0.86541212021554 0.35099996282601 0.08840678854964 132.905 > 9 10 Cs 0.35051190227308 0.35051190227308 0.64948809772692 132.905 > 10 11 Cs 0.13458787978446 0.64900003717399 0.08840678854964 132.905 > 11 12 Cs 0.36541212021554 0.58840678854964 0.85099996282601 132.905 > 12 13 Cs 0.63458787978446 0.58840678854964 0.14900003717399 132.905 > 13 14 Cs 0.35099996282601 0.08840678854964 0.86541212021554 132.905 > 14 15 Cs 0.64948809772692 0.35051190227308 0.35051190227308 132.905 > 15 16 Cs 0.41159321145036 0.14900003717399 0.36541212021554 132.905 > 16 17 Cs 0.14900003717399 0.63458787978446 0.58840678854964 132.905 > 17 18 Cs 0.91159321145036 0.86541212021554 0.64900003717399 132.905 > 18 19 Cs 0.41159321145036 0.85099996282601 0.63458787978446 132.905 > 19 20 Cs 0.85099996282601 0.63458787978446 0.41159321145036 132.905 > 20 21 Cs 0.86541212021554 0.64900003717399 0.91159321145036 132.905 > 21 22 Cs 0.85051190227308 0.14948809772692 0.85051190227308 132.905 > 22 23 Cs 0.35099996282601 0.91159321145036 0.13458787978446 132.905 > 23 24 Cs 0.64948809772692 0.64948809772692 0.64948809772692 132.905 > 24 25 Cs 0.64900003717399 0.08840678854964 0.13458787978446 132.905 > 25 26 Cs 0.64900003717399 0.91159321145036 0.86541212021554 132.905 > 26 27 Cs 0.58840678854964 0.14900003717399 0.63458787978446 132.905 > 27 28 Cs 0.35051190227308 0.64948809772692 0.35051190227308 132.905 > 28 29 Cs 0.13458787978446 0.35099996282601 0.91159321145036 132.905 > 29 30 Cs 0.14900003717399 0.36541212021554 0.41159321145036 132.905 > 30 31 Cs 0.14948809772692 0.85051190227308 0.85051190227308 132.905 > 31 32 Cs 0.85051190227308 0.85051190227308 0.14948809772692 132.905 > 32 33 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 34 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 34 35 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 35 36 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 36 37 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 37 38 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 38 39 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 39 40 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 40 41 Te 0.10484352895710 0.40545705671522 0.15821739745868 127.600 > 41 42 Te 0.34178260254131 0.09454294328478 0.60484352895710 127.600 > 42 43 Te 0.84178260254131 0.89515647104290 0.40545705671522 127.600 > 43 44 Te 0.15821739745868 0.89515647104290 0.59454294328478 127.600 > 44 45 Te 0.34178260254131 0.90545705671522 0.39515647104290 127.600 > 45 46 Te 0.60484352895710 0.34178260254131 0.09454294328478 127.600 > 46 47 Te 0.10484352895710 0.59454294328478 0.84178260254131 127.600 > 47 48 Te 0.09454294328478 0.39515647104290 0.65821739745869 127.600 > 48 49 Te 0.90302898755411 0.90302898755411 0.90302898755411 127.600 > 49 50 Te 0.65821739745869 0.09454294328478 0.39515647104290 127.600 > 50 51 Te 0.39515647104290 0.34178260254131 0.90545705671522 127.600 > 51 52 Te 0.59454294328478 0.84178260254131 0.10484352895710 127.600 > 52 53 Te 0.65821739745869 0.90545705671522 0.60484352895710 127.600 > 53 54 Te 0.89515647104290 0.59454294328478 0.15821739745868 127.600 > 54 55 Te 0.90545705671522 0.39515647104290 0.34178260254131 127.600 > 55 56 Te 0.09454294328478 0.60484352895710 0.34178260254131 127.600 > 56 57 Te 0.59697101244589 0.59697101244589 0.40302898755411 127.600 > 57 58 Te 0.09697101244589 0.90302898755411 0.09697101244589 127.600 > 58 59 Te 0.84178260254131 0.10484352895710 0.59454294328478 127.600 > 59 60 Te 0.90302898755411 0.09697101244589 0.09697101244589 127.600 > 60 61 Te 0.59454294328478 0.15821739745868 0.89515647104290 127.600 > 61 62 Te 0.40545705671522 0.84178260254131 0.89515647104290 127.600 > 62 63 Te 0.39515647104290 0.65821739745869 0.09454294328478 127.600 > 63 64 Te 0.09697101244589 0.09697101244589 0.90302898755411 127.600 > 64 65 Te 0.60484352895710 0.65821739745869 0.90545705671522 127.600 > 65 66 Te 0.40302898755411 0.40302898755411 0.40302898755411 127.600 > 66 67 Te 0.59697101244589 0.40302898755411 0.59697101244589 127.600 > 67 68 Te 0.90545705671522 0.60484352895710 0.65821739745869 127.600 > 68 69 Te 0.40302898755411 0.59697101244589 0.59697101244589 127.600 > 69 70 Te 0.15821739745868 0.10484352895710 0.40545705671522 127.600 > 70 71 Te 0.89515647104290 0.40545705671522 0.84178260254131 127.600 > 71 72 Te 0.40545705671522 0.15821739745868 0.10484352895710 127.600 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5364517 0.0000000 0.0000000 0.0000000 4.5364517 0.0000000 0.0000000 0.0000000 4.5364517 -------------------------- Born effective charges -------------------------- 1 Cs 1.2101435 0.0585605 -0.0689579 0.2551228 1.2791151 -0.2650397 -0.2280132 -0.0588450 1.2895020 2 Cs 1.2791151 0.2551228 -0.2650397 0.0585605 1.2101435 -0.0689579 -0.0588450 -0.2280132 1.2895020 3 Cs 1.2101435 -0.0585605 -0.0689579 -0.2551228 1.2791151 0.2650397 -0.2280132 0.0588450 1.2895020 4 Cs 1.2791151 -0.2551228 -0.2650397 -0.0585605 1.2101435 0.0689579 -0.0588450 0.2280132 1.2895020 5 Cs 1.2791151 0.2551228 0.2650397 0.0585605 1.2101435 0.0689579 0.0588450 0.2280132 1.2895020 6 Cs 1.2895020 0.2280132 0.0588450 0.0689579 1.2101435 0.0585605 0.2650397 0.2551228 1.2791151 7 Cs 1.2791151 0.2650397 0.2551228 0.0588450 1.2895020 0.2280132 0.0585605 0.0689579 1.2101435 8 Cs 1.2656601 0.0546712 0.2351286 0.2351286 1.2656601 0.0546712 0.0546712 0.2351286 1.2656601 9 Cs 1.2101435 0.0689579 0.0585605 0.2280132 1.2895020 0.0588450 0.2551228 0.2650397 1.2791151 10 Cs 1.2656601 0.2351286 -0.0546712 0.0546712 1.2656601 -0.2351286 -0.2351286 -0.0546712 1.2656601 11 Cs 1.2101435 0.0689579 -0.0585605 0.2280132 1.2895020 -0.0588450 -0.2551228 -0.2650397 1.2791151 12 Cs 1.2101435 0.0585605 0.0689579 0.2551228 1.2791151 0.2650397 0.2280132 0.0588450 1.2895020 13 Cs 1.2101435 -0.0585605 0.0689579 -0.2551228 1.2791151 -0.2650397 0.2280132 -0.0588450 1.2895020 14 Cs 1.2895020 0.0588450 0.2280132 0.2650397 1.2791151 0.2551228 0.0689579 0.0585605 1.2101435 15 Cs 1.2656601 -0.2351286 -0.0546712 -0.0546712 1.2656601 0.2351286 -0.2351286 0.0546712 1.2656601 16 Cs 1.2791151 0.2650397 -0.2551228 0.0588450 1.2895020 -0.2280132 -0.0585605 -0.0689579 1.2101435 17 Cs 1.2895020 0.2280132 -0.0588450 0.0689579 1.2101435 -0.0585605 -0.2650397 -0.2551228 1.2791151 18 Cs 1.2791151 -0.2551228 0.2650397 -0.0585605 1.2101435 -0.0689579 0.0588450 -0.2280132 1.2895020 19 Cs 1.2791151 -0.2650397 0.2551228 -0.0588450 1.2895020 -0.2280132 0.0585605 -0.0689579 1.2101435 20 Cs 1.2895020 -0.2280132 -0.0588450 -0.0689579 1.2101435 0.0585605 -0.2650397 0.2551228 1.2791151 21 Cs 1.2101435 -0.0689579 -0.0585605 -0.2280132 1.2895020 0.0588450 -0.2551228 0.2650397 1.2791151 22 Cs 1.2656601 -0.0546712 0.2351286 -0.2351286 1.2656601 -0.0546712 0.0546712 -0.2351286 1.2656601 23 Cs 1.2895020 -0.0588450 -0.2280132 -0.2650397 1.2791151 0.2551228 -0.0689579 0.0585605 1.2101435 24 Cs 1.2656601 0.2351286 0.0546712 0.0546712 1.2656601 0.2351286 0.2351286 0.0546712 1.2656601 25 Cs 1.2895020 -0.0588450 0.2280132 -0.2650397 1.2791151 -0.2551228 0.0689579 -0.0585605 1.2101435 26 Cs 1.2895020 0.0588450 -0.2280132 0.2650397 1.2791151 -0.2551228 -0.0689579 -0.0585605 1.2101435 27 Cs 1.2791151 -0.2650397 -0.2551228 -0.0588450 1.2895020 0.2280132 -0.0585605 0.0689579 1.2101435 28 Cs 1.2656601 -0.2351286 0.0546712 -0.0546712 1.2656601 -0.2351286 0.2351286 -0.0546712 1.2656601 29 Cs 1.2101435 -0.0689579 0.0585605 -0.2280132 1.2895020 -0.0588450 0.2551228 -0.2650397 1.2791151 30 Cs 1.2895020 -0.2280132 0.0588450 -0.0689579 1.2101435 -0.0585605 0.2650397 -0.2551228 1.2791151 31 Cs 1.2656601 -0.0546712 -0.2351286 -0.2351286 1.2656601 0.0546712 -0.0546712 0.2351286 1.2656601 32 Cs 1.2656601 0.0546712 -0.2351286 0.2351286 1.2656601 -0.0546712 -0.0546712 -0.2351286 1.2656601 33 Si 2.2200404 -0.0000000 0.0327935 -0.0000000 2.0286814 -0.0000000 -0.0327935 -0.0000000 2.2200404 34 Si 2.2200404 0.0327935 -0.0000000 -0.0327935 2.2200404 -0.0000000 -0.0000000 -0.0000000 2.0286814 35 Si 2.0286814 -0.0000000 -0.0000000 -0.0000000 2.2200404 -0.0327935 -0.0000000 0.0327935 2.2200404 36 Si 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 37 Si 2.0286814 -0.0000000 -0.0000000 -0.0000000 2.2200404 0.0327935 -0.0000000 -0.0327935 2.2200404 38 Si 2.2200404 -0.0000000 -0.0327935 -0.0000000 2.0286814 -0.0000000 0.0327935 -0.0000000 2.2200404 39 Si 2.2200404 -0.0327935 -0.0000000 0.0327935 2.2200404 -0.0000000 -0.0000000 -0.0000000 2.0286814 40 Si 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 -0.0000000 -0.0000000 -0.0000000 2.0787156 41 Te -1.8950975 0.5062872 0.4110630 0.4762153 -1.7620083 -0.4386853 0.4586224 -0.4568581 -1.7763186 42 Te -1.7763186 -0.4568581 -0.4586224 -0.4386853 -1.7620083 -0.4762153 -0.4110630 -0.5062872 -1.8950975 43 Te -1.7763186 0.4586224 0.4568581 0.4110630 -1.8950975 -0.5062872 0.4386853 -0.4762153 -1.7620083 44 Te -1.7763186 -0.4586224 0.4568581 -0.4110630 -1.8950975 0.5062872 0.4386853 0.4762153 -1.7620083 45 Te -1.7763186 0.4568581 0.4586224 0.4386853 -1.7620083 -0.4762153 0.4110630 -0.5062872 -1.8950975 46 Te -1.8950975 -0.4110630 -0.5062872 -0.4586224 -1.7763186 -0.4568581 -0.4762153 -0.4386853 -1.7620083 47 Te -1.8950975 -0.5062872 -0.4110630 -0.4762153 -1.7620083 -0.4386853 -0.4586224 -0.4568581 -1.7763186 48 Te -1.7620083 0.4762153 0.4386853 0.5062872 -1.8950975 -0.4110630 0.4568581 -0.4586224 -1.7763186 49 Te -1.7478657 -0.4066193 -0.4151880 -0.4151880 -1.7478657 -0.4066193 -0.4066193 -0.4151880 -1.7478657 50 Te -1.7763186 0.4568581 -0.4586224 0.4386853 -1.7620083 0.4762153 -0.4110630 0.5062872 -1.8950975 51 Te -1.8950975 0.4110630 -0.5062872 0.4586224 -1.7763186 0.4568581 -0.4762153 0.4386853 -1.7620083 52 Te -1.7620083 -0.4386853 -0.4762153 -0.4568581 -1.7763186 -0.4586224 -0.5062872 -0.4110630 -1.8950975 53 Te -1.7763186 -0.4568581 0.4586224 -0.4386853 -1.7620083 0.4762153 0.4110630 0.5062872 -1.8950975 54 Te -1.8950975 0.5062872 -0.4110630 0.4762153 -1.7620083 0.4386853 -0.4586224 0.4568581 -1.7763186 55 Te -1.7620083 -0.4762153 0.4386853 -0.5062872 -1.8950975 0.4110630 0.4568581 0.4586224 -1.7763186 56 Te -1.7620083 -0.4762153 -0.4386853 -0.5062872 -1.8950975 -0.4110630 -0.4568581 -0.4586224 -1.7763186 57 Te -1.7478657 -0.4151880 0.4066193 -0.4066193 -1.7478657 0.4151880 0.4151880 0.4066193 -1.7478657 58 Te -1.7478657 0.4066193 -0.4151880 0.4151880 -1.7478657 0.4066193 -0.4066193 0.4151880 -1.7478657 59 Te -1.7763186 -0.4586224 -0.4568581 -0.4110630 -1.8950975 -0.5062872 -0.4386853 -0.4762153 -1.7620083 60 Te -1.7478657 0.4066193 0.4151880 0.4151880 -1.7478657 -0.4066193 0.4066193 -0.4151880 -1.7478657 61 Te -1.7620083 0.4386853 0.4762153 0.4568581 -1.7763186 -0.4586224 0.5062872 -0.4110630 -1.8950975 62 Te -1.7620083 0.4386853 -0.4762153 0.4568581 -1.7763186 0.4586224 -0.5062872 0.4110630 -1.8950975 63 Te -1.8950975 -0.4110630 0.5062872 -0.4586224 -1.7763186 0.4568581 0.4762153 0.4386853 -1.7620083 64 Te -1.7478657 -0.4066193 0.4151880 -0.4151880 -1.7478657 0.4066193 0.4066193 0.4151880 -1.7478657 65 Te -1.8950975 0.4110630 0.5062872 0.4586224 -1.7763186 -0.4568581 0.4762153 -0.4386853 -1.7620083 66 Te -1.7478657 -0.4151880 -0.4066193 -0.4066193 -1.7478657 -0.4151880 -0.4151880 -0.4066193 -1.7478657 67 Te -1.7478657 0.4151880 -0.4066193 0.4066193 -1.7478657 0.4151880 -0.4151880 0.4066193 -1.7478657 68 Te -1.7620083 0.4762153 -0.4386853 0.5062872 -1.8950975 0.4110630 -0.4568581 0.4586224 -1.7763186 69 Te -1.7478657 0.4151880 0.4066193 0.4066193 -1.7478657 -0.4151880 0.4151880 -0.4066193 -1.7478657 70 Te -1.7763186 0.4586224 -0.4568581 0.4110630 -1.8950975 0.5062872 -0.4386853 0.4762153 -1.7620083 71 Te -1.8950975 -0.5062872 0.4110630 -0.4762153 -1.7620083 0.4386853 0.4586224 0.4568581 -1.7763186 72 Te -1.7620083 -0.4386853 0.4762153 -0.4568581 -1.7763186 0.4586224 0.5062872 0.4110630 -1.8950975 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 3 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.28, Number of G-points: 305, Lambda: 0.06 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/4) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 4 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.436 ( 0.000 0.000 0.000) 0.000 0.436 ( 0.000 0.000 0.000) 0.000 0.436 ( 0.000 0.000 0.000) 0.000 0.441 ( 0.000 0.000 0.000) 0.000 0.441 ( 0.000 0.000 0.000) 0.000 0.441 ( 0.000 0.000 0.000) 0.000 0.629 ( -0.000 -0.000 0.000) 0.000 0.629 ( 0.000 0.000 0.000) 0.000 0.629 ( 0.000 0.000 0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 0.662 ( -0.000 -0.000 0.000) 0.000 0.662 ( -0.000 -0.000 0.000) 0.000 0.780 ( -0.000 -0.000 0.000) 0.000 0.780 ( -0.000 -0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.821 ( -0.000 -0.000 0.000) 0.000 0.850 ( 0.000 -0.000 0.000) 0.000 0.850 ( 0.000 -0.000 0.000) 0.000 0.850 ( -0.000 0.000 0.000) 0.000 0.888 ( -0.000 -0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.001 ( -0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 -0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.096 ( -0.000 -0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.151 ( -0.000 0.000 0.000) 0.000 1.156 ( -0.000 -0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.184 ( -0.000 -0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 -0.000 0.000) 0.000 1.184 ( -0.000 -0.000 0.000) 0.000 1.206 ( 0.000 -0.000 0.000) 0.000 1.206 ( 0.000 -0.000 0.000) 0.000 1.206 ( 0.000 -0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 -0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.221 ( -0.000 -0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.234 ( -0.000 -0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 -0.000 0.000) 0.000 1.250 ( -0.000 -0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.300 ( -0.000 -0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( -0.000 -0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.321 ( -0.000 -0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 -0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( -0.000 -0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( -0.000 -0.000 0.000) 0.000 1.369 ( -0.000 -0.000 0.000) 0.000 1.370 ( -0.000 -0.000 0.000) 0.000 1.370 ( -0.000 -0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.414 ( -0.000 -0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( -0.000 0.000 0.000) 0.000 1.452 ( -0.000 -0.000 0.000) 0.000 1.452 ( -0.000 -0.000 0.000) 0.000 1.452 ( -0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.483 ( -0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.524 ( -0.000 -0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.538 ( -0.000 -0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 -0.000 0.000) 0.000 1.604 ( -0.000 -0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( -0.000 -0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( -0.000 -0.000 0.000) 0.000 1.695 ( -0.000 -0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 -0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 -0.000 0.000) 0.000 1.772 ( -0.000 -0.000 0.000) 0.000 1.772 ( -0.000 -0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.784 ( -0.000 -0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.836 ( -0.000 -0.000 0.000) 0.000 1.836 ( -0.000 -0.000 0.000) 0.000 1.836 ( -0.000 -0.000 0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 1.905 ( -0.000 -0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( -0.000 -0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.945 ( -0.000 -0.000 0.000) 0.000 1.945 ( 0.000 -0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.982 ( -0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( -0.000 -0.000 0.000) 0.000 1.982 ( -0.000 0.000 0.000) 0.000 2.004 ( -0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( -0.000 -0.000 0.000) 0.000 2.007 ( -0.000 -0.000 0.000) 0.000 2.007 ( 0.000 -0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.040 ( -0.000 -0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.072 ( -0.000 0.000 0.000) 0.000 2.072 ( -0.000 -0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.093 ( -0.000 -0.000 0.000) 0.000 2.125 ( -0.000 -0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.241 ( -0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 -0.000 0.000) 0.000 2.258 ( 0.000 -0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 -0.000 0.000) 0.000 2.798 ( 0.000 -0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.826 ( -0.000 -0.000 0.000) 0.000 2.826 ( -0.000 0.000 0.000) 0.000 2.826 ( -0.000 -0.000 0.000) 0.000 2.840 ( -0.000 -0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.864 ( -0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.869 ( -0.000 -0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( -0.000 -0.000 0.000) 0.000 2.886 ( 0.000 -0.000 0.000) 0.000 2.886 ( 0.000 -0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 -0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 9.870 ( -0.000 0.000 0.000) 0.000 9.870 ( 0.000 -0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 -0.000 0.000) 0.000 10.027 ( -0.000 -0.000 0.000) 0.000 10.138 ( -0.000 0.000 0.000) 0.000 10.138 ( 0.000 -0.000 0.000) 0.000 10.138 ( 0.000 0.000 0.000) 0.000 10.191 ( 0.000 -0.000 0.000) 0.000 10.191 ( 0.000 0.000 0.000) 0.000 10.191 ( -0.000 -0.000 0.000) 0.000 10.227 ( 0.000 -0.000 0.000) 0.000 10.227 ( 0.000 -0.000 0.000) 0.000 10.227 ( 0.000 -0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.286 ( 0.000 0.000 0.000) 0.000 10.286 ( 0.000 -0.000 0.000) 0.000 10.286 ( 0.000 -0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/4) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 8.476 0.000 0.000) 8.476 0.184 ( 8.476 0.000 0.000) 8.476 0.361 ( -6.583 0.000 0.000) 6.583 0.361 ( -6.583 0.000 0.000) 6.583 0.473 ( 2.212 0.000 0.000) 2.212 0.473 ( 2.212 0.000 0.000) 2.212 0.543 ( 22.958 0.000 0.000) 22.958 0.593 ( 8.066 0.000 0.000) 8.066 0.640 ( 11.513 0.000 0.000) 11.513 0.680 ( 3.662 0.000 0.000) 3.662 0.680 ( 3.662 0.000 0.000) 3.662 0.690 ( 3.649 0.000 0.000) 3.649 0.700 ( -0.970 0.000 0.000) 0.970 0.700 ( -0.970 0.000 0.000) 0.970 0.710 ( 7.383 0.000 0.000) 7.383 0.753 ( 1.803 0.000 0.000) 1.803 0.753 ( 1.803 0.000 0.000) 1.803 0.761 ( -0.335 0.000 0.000) 0.335 0.766 ( -4.091 0.000 0.000) 4.091 0.843 ( 3.594 0.000 0.000) 3.594 0.843 ( 3.594 0.000 0.000) 3.594 0.895 ( -0.405 0.000 0.000) 0.405 0.895 ( -0.405 0.000 0.000) 0.405 0.903 ( 4.643 0.000 0.000) 4.643 0.931 ( -2.184 0.000 0.000) 2.184 0.943 ( -8.322 0.000 0.000) 8.322 0.947 ( 1.180 0.000 0.000) 1.180 0.953 ( 4.344 0.000 0.000) 4.344 0.972 ( -3.027 0.000 0.000) 3.027 0.972 ( -3.027 0.000 0.000) 3.027 0.997 ( -7.829 0.000 0.000) 7.829 1.019 ( -12.761 0.000 0.000) 12.761 1.048 ( -0.039 0.000 0.000) 0.039 1.048 ( -0.039 0.000 0.000) 0.039 1.049 ( -5.682 0.000 0.000) 5.682 1.084 ( 0.353 0.000 0.000) 0.353 1.084 ( 0.353 0.000 0.000) 0.353 1.096 ( -4.571 0.000 0.000) 4.571 1.105 ( 1.917 0.000 0.000) 1.917 1.120 ( -3.067 0.000 0.000) 3.067 1.122 ( 0.276 0.000 0.000) 0.276 1.146 ( -2.782 0.000 0.000) 2.782 1.146 ( -2.782 0.000 0.000) 2.782 1.156 ( -3.878 0.000 0.000) 3.878 1.156 ( -3.878 0.000 0.000) 3.878 1.167 ( -1.394 0.000 0.000) 1.394 1.183 ( 0.503 0.000 0.000) 0.503 1.190 ( 1.576 0.000 0.000) 1.576 1.191 ( -1.741 0.000 0.000) 1.741 1.191 ( -1.741 0.000 0.000) 1.741 1.203 ( -0.109 0.000 0.000) 0.109 1.208 ( 0.549 0.000 0.000) 0.549 1.220 ( -0.797 0.000 0.000) 0.797 1.227 ( 0.633 0.000 0.000) 0.633 1.227 ( 0.633 0.000 0.000) 0.633 1.235 ( -0.744 0.000 0.000) 0.744 1.246 ( -2.296 0.000 0.000) 2.296 1.247 ( -0.378 0.000 0.000) 0.378 1.247 ( -0.378 0.000 0.000) 0.378 1.255 ( -2.401 0.000 0.000) 2.401 1.285 ( -0.178 0.000 0.000) 0.178 1.286 ( 0.043 0.000 0.000) 0.043 1.286 ( 0.043 0.000 0.000) 0.043 1.290 ( -0.471 0.000 0.000) 0.471 1.310 ( -1.398 0.000 0.000) 1.398 1.310 ( -1.398 0.000 0.000) 1.398 1.326 ( 0.213 0.000 0.000) 0.213 1.326 ( 0.213 0.000 0.000) 0.213 1.335 ( 1.335 0.000 0.000) 1.335 1.335 ( 1.060 0.000 0.000) 1.060 1.362 ( 0.405 0.000 0.000) 0.405 1.374 ( -0.275 0.000 0.000) 0.275 1.378 ( 0.549 0.000 0.000) 0.549 1.378 ( 0.549 0.000 0.000) 0.549 1.382 ( 2.014 0.000 0.000) 2.014 1.390 ( -0.339 0.000 0.000) 0.339 1.390 ( -0.339 0.000 0.000) 0.339 1.422 ( -1.648 0.000 0.000) 1.648 1.442 ( 0.441 0.000 0.000) 0.441 1.442 ( -0.266 0.000 0.000) 0.266 1.446 ( 1.740 0.000 0.000) 1.740 1.446 ( 1.740 0.000 0.000) 1.740 1.453 ( 0.128 0.000 0.000) 0.128 1.455 ( -0.346 0.000 0.000) 0.346 1.463 ( 0.514 0.000 0.000) 0.514 1.463 ( 0.514 0.000 0.000) 0.514 1.482 ( 0.202 0.000 0.000) 0.202 1.483 ( 0.053 0.000 0.000) 0.053 1.509 ( -1.756 0.000 0.000) 1.756 1.518 ( -1.723 0.000 0.000) 1.723 1.521 ( 4.224 0.000 0.000) 4.224 1.521 ( 4.224 0.000 0.000) 4.224 1.537 ( 1.331 0.000 0.000) 1.331 1.537 ( 1.331 0.000 0.000) 1.331 1.600 ( -0.852 0.000 0.000) 0.852 1.600 ( -0.852 0.000 0.000) 0.852 1.603 ( 1.351 0.000 0.000) 1.351 1.630 ( 0.331 0.000 0.000) 0.331 1.645 ( 0.254 0.000 0.000) 0.254 1.653 ( -2.140 0.000 0.000) 2.140 1.653 ( -2.140 0.000 0.000) 2.140 1.659 ( -0.648 0.000 0.000) 0.648 1.675 ( 0.170 0.000 0.000) 0.170 1.703 ( -1.286 0.000 0.000) 1.286 1.717 ( 2.042 0.000 0.000) 2.042 1.717 ( 2.042 0.000 0.000) 2.042 1.729 ( 2.335 0.000 0.000) 2.335 1.741 ( -0.642 0.000 0.000) 0.642 1.741 ( -0.642 0.000 0.000) 0.642 1.766 ( 2.787 0.000 0.000) 2.787 1.770 ( 0.318 0.000 0.000) 0.318 1.784 ( 0.116 0.000 0.000) 0.116 1.784 ( 0.116 0.000 0.000) 0.116 1.786 ( 0.150 0.000 0.000) 0.150 1.800 ( 1.522 0.000 0.000) 1.522 1.815 ( -1.797 0.000 0.000) 1.797 1.815 ( -1.797 0.000 0.000) 1.797 1.819 ( -1.477 0.000 0.000) 1.477 1.836 ( -3.014 0.000 0.000) 3.014 1.852 ( -2.039 0.000 0.000) 2.039 1.914 ( 0.804 0.000 0.000) 0.804 1.914 ( 0.804 0.000 0.000) 0.804 1.936 ( 2.808 0.000 0.000) 2.808 1.940 ( 0.148 0.000 0.000) 0.148 1.940 ( 0.148 0.000 0.000) 0.148 1.946 ( 1.266 0.000 0.000) 1.266 1.964 ( -0.052 0.000 0.000) 0.052 1.964 ( -0.052 0.000 0.000) 0.052 1.966 ( 0.416 0.000 0.000) 0.416 1.968 ( 0.918 0.000 0.000) 0.918 1.980 ( -0.193 0.000 0.000) 0.193 1.980 ( -0.193 0.000 0.000) 0.193 1.986 ( 0.154 0.000 0.000) 0.154 1.992 ( -0.505 0.000 0.000) 0.505 1.993 ( -0.599 0.000 0.000) 0.599 1.993 ( -0.599 0.000 0.000) 0.599 2.010 ( 0.288 0.000 0.000) 0.288 2.010 ( 0.288 0.000 0.000) 0.288 2.022 ( 0.378 0.000 0.000) 0.378 2.039 ( -0.094 0.000 0.000) 0.094 2.039 ( -0.094 0.000 0.000) 0.094 2.044 ( -0.489 0.000 0.000) 0.489 2.060 ( -0.536 0.000 0.000) 0.536 2.060 ( -0.536 0.000 0.000) 0.536 2.064 ( 0.484 0.000 0.000) 0.484 2.102 ( -2.065 0.000 0.000) 2.065 2.133 ( 1.526 0.000 0.000) 1.526 2.165 ( -1.264 0.000 0.000) 1.264 2.179 ( 1.301 0.000 0.000) 1.301 2.183 ( 0.681 0.000 0.000) 0.681 2.198 ( 1.761 0.000 0.000) 1.761 2.205 ( -1.212 0.000 0.000) 1.212 2.221 ( 1.972 0.000 0.000) 1.972 2.257 ( -0.072 0.000 0.000) 0.072 2.257 ( -0.072 0.000 0.000) 0.072 2.264 ( 2.831 0.000 0.000) 2.831 2.267 ( -0.165 0.000 0.000) 0.165 2.302 ( -0.894 0.000 0.000) 0.894 2.313 ( -0.186 0.000 0.000) 0.186 2.388 ( -5.033 0.000 0.000) 5.033 2.796 ( -0.020 0.000 0.000) 0.020 2.797 ( -0.081 0.000 0.000) 0.081 2.809 ( 0.973 0.000 0.000) 0.973 2.831 ( -0.823 0.000 0.000) 0.823 2.834 ( 0.471 0.000 0.000) 0.471 2.834 ( 0.471 0.000 0.000) 0.471 2.837 ( 0.775 0.000 0.000) 0.775 2.845 ( -0.035 0.000 0.000) 0.035 2.845 ( -0.035 0.000 0.000) 0.035 2.850 ( 0.322 0.000 0.000) 0.322 2.850 ( 0.322 0.000 0.000) 0.322 2.851 ( -0.342 0.000 0.000) 0.342 2.862 ( -0.211 0.000 0.000) 0.211 2.862 ( -0.211 0.000 0.000) 0.211 2.870 ( 0.385 0.000 0.000) 0.385 2.871 ( -0.092 0.000 0.000) 0.092 2.871 ( -0.092 0.000 0.000) 0.092 2.874 ( 0.184 0.000 0.000) 0.184 2.883 ( 0.093 0.000 0.000) 0.093 2.883 ( 0.093 0.000 0.000) 0.093 2.883 ( -0.014 0.000 0.000) 0.014 2.886 ( -0.075 0.000 0.000) 0.075 2.893 ( 0.243 0.000 0.000) 0.243 2.893 ( 0.243 0.000 0.000) 0.243 4.479 ( 0.144 0.000 0.000) 0.144 4.479 ( -0.022 0.000 0.000) 0.022 4.480 ( 0.108 0.000 0.000) 0.108 4.483 ( 0.034 0.000 0.000) 0.034 4.483 ( 0.034 0.000 0.000) 0.034 4.483 ( -0.027 0.000 0.000) 0.027 4.526 ( 0.030 0.000 0.000) 0.030 4.526 ( 0.037 0.000 0.000) 0.037 9.874 ( 0.256 0.000 0.000) 0.256 9.874 ( 0.256 0.000 0.000) 0.256 9.948 ( 1.494 0.000 0.000) 1.494 9.977 ( -0.869 0.000 0.000) 0.869 9.990 ( 0.411 0.000 0.000) 0.411 10.010 ( -1.218 0.000 0.000) 1.218 10.155 ( 0.756 0.000 0.000) 0.756 10.155 ( 0.756 0.000 0.000) 0.756 10.164 ( 1.845 0.000 0.000) 1.845 10.181 ( 0.554 0.000 0.000) 0.554 10.181 ( 0.554 0.000 0.000) 0.554 10.194 ( -0.452 0.000 0.000) 0.452 10.219 ( -1.721 0.000 0.000) 1.721 10.219 ( -1.721 0.000 0.000) 1.721 10.243 ( -0.453 0.000 0.000) 0.453 10.244 ( -0.314 0.000 0.000) 0.314 10.249 ( 0.258 0.000 0.000) 0.258 10.249 ( 0.258 0.000 0.000) 0.258 10.317 ( 2.487 0.000 0.000) 2.487 10.317 ( 2.487 0.000 0.000) 2.487 10.441 ( -2.818 0.000 0.000) 2.818 10.441 ( -2.818 0.000 0.000) 2.818 10.461 ( 0.459 0.000 0.000) 0.459 10.474 ( -0.604 0.000 0.000) 0.604 ======================= Grid point 4 (3/4) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 8 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 6.310 6.310 0.000) 8.923 0.403 ( -0.888 -0.888 0.000) 1.256 0.423 ( -0.327 -0.327 0.000) 0.463 0.482 ( 10.079 10.079 0.000) 14.254 0.567 ( -3.101 -3.101 0.000) 4.386 0.588 ( 6.216 6.216 0.000) 8.790 0.607 ( 6.477 6.477 0.000) 9.160 0.623 ( 4.642 4.642 0.000) 6.565 0.638 ( 10.290 10.290 0.000) 14.553 0.665 ( 5.406 5.406 0.000) 7.646 0.704 ( 2.685 2.685 0.000) 3.797 0.732 ( 3.768 3.768 0.000) 5.328 0.745 ( 2.737 2.737 0.000) 3.870 0.746 ( 4.415 4.415 0.000) 6.243 0.771 ( 2.312 2.312 0.000) 3.269 0.778 ( 3.057 3.057 0.000) 4.323 0.807 ( -0.432 -0.432 0.000) 0.610 0.811 ( 1.349 1.349 0.000) 1.908 0.832 ( 3.762 3.762 0.000) 5.320 0.836 ( -0.022 -0.022 0.000) 0.031 0.848 ( 1.593 1.593 0.000) 2.253 0.855 ( 0.664 0.664 0.000) 0.939 0.876 ( -0.283 -0.283 0.000) 0.400 0.904 ( -6.606 -6.606 0.000) 9.343 0.908 ( -1.973 -1.973 0.000) 2.790 0.930 ( 1.445 1.445 0.000) 2.043 0.941 ( 0.263 0.263 0.000) 0.372 0.959 ( 0.068 0.068 0.000) 0.096 0.970 ( -2.731 -2.731 0.000) 3.862 0.995 ( -0.598 -0.598 0.000) 0.845 0.999 ( -5.237 -5.237 0.000) 7.407 1.004 ( -2.801 -2.801 0.000) 3.961 1.015 ( -0.353 -0.353 0.000) 0.499 1.017 ( -3.014 -3.014 0.000) 4.262 1.034 ( -3.211 -3.211 0.000) 4.542 1.035 ( -4.676 -4.676 0.000) 6.612 1.046 ( -1.967 -1.967 0.000) 2.782 1.052 ( -2.845 -2.845 0.000) 4.024 1.075 ( -2.513 -2.513 0.000) 3.554 1.079 ( -1.254 -1.254 0.000) 1.773 1.090 ( -1.347 -1.347 0.000) 1.905 1.093 ( -2.514 -2.514 0.000) 3.555 1.107 ( -3.461 -3.461 0.000) 4.895 1.126 ( -1.479 -1.479 0.000) 2.092 1.127 ( -0.524 -0.524 0.000) 0.741 1.142 ( -1.587 -1.587 0.000) 2.245 1.163 ( -0.758 -0.758 0.000) 1.072 1.170 ( -0.639 -0.639 0.000) 0.904 1.176 ( 0.644 0.644 0.000) 0.910 1.176 ( -0.257 -0.257 0.000) 0.363 1.178 ( -0.626 -0.626 0.000) 0.885 1.189 ( 0.188 0.188 0.000) 0.266 1.202 ( -0.749 -0.749 0.000) 1.060 1.209 ( -0.945 -0.945 0.000) 1.336 1.216 ( 0.109 0.109 0.000) 0.154 1.219 ( -0.815 -0.815 0.000) 1.153 1.239 ( -0.341 -0.341 0.000) 0.483 1.239 ( -0.893 -0.893 0.000) 1.263 1.250 ( -0.174 -0.174 0.000) 0.246 1.258 ( -0.171 -0.171 0.000) 0.242 1.261 ( -0.692 -0.692 0.000) 0.979 1.265 ( -1.504 -1.504 0.000) 2.126 1.272 ( 0.401 0.401 0.000) 0.568 1.291 ( -0.534 -0.534 0.000) 0.756 1.309 ( 0.064 0.064 0.000) 0.091 1.317 ( -0.504 -0.504 0.000) 0.713 1.330 ( 0.400 0.400 0.000) 0.566 1.336 ( 0.047 0.047 0.000) 0.067 1.344 ( 0.244 0.244 0.000) 0.345 1.345 ( 0.156 0.156 0.000) 0.221 1.349 ( 0.693 0.693 0.000) 0.980 1.354 ( 0.465 0.465 0.000) 0.658 1.362 ( 0.890 0.890 0.000) 1.258 1.375 ( -1.488 -1.488 0.000) 2.105 1.386 ( -0.469 -0.469 0.000) 0.664 1.392 ( 0.442 0.442 0.000) 0.625 1.402 ( -1.242 -1.242 0.000) 1.757 1.420 ( 0.386 0.386 0.000) 0.546 1.423 ( -1.652 -1.652 0.000) 2.336 1.425 ( -0.384 -0.384 0.000) 0.543 1.428 ( -0.648 -0.648 0.000) 0.917 1.439 ( -1.051 -1.051 0.000) 1.486 1.444 ( -0.287 -0.287 0.000) 0.405 1.455 ( -0.397 -0.397 0.000) 0.561 1.457 ( -0.335 -0.335 0.000) 0.473 1.460 ( 0.249 0.249 0.000) 0.352 1.469 ( -0.659 -0.659 0.000) 0.932 1.487 ( 0.146 0.146 0.000) 0.207 1.515 ( 1.606 1.606 0.000) 2.271 1.515 ( 0.280 0.280 0.000) 0.397 1.547 ( 1.334 1.334 0.000) 1.886 1.550 ( 2.057 2.057 0.000) 2.909 1.575 ( 1.220 1.220 0.000) 1.725 1.583 ( 2.282 2.282 0.000) 3.227 1.587 ( 1.515 1.515 0.000) 2.142 1.618 ( 0.558 0.558 0.000) 0.788 1.633 ( 0.760 0.760 0.000) 1.075 1.644 ( 0.638 0.638 0.000) 0.903 1.648 ( -0.641 -0.641 0.000) 0.906 1.656 ( -0.208 -0.208 0.000) 0.294 1.666 ( -0.625 -0.625 0.000) 0.884 1.677 ( -0.084 -0.084 0.000) 0.119 1.693 ( 0.126 0.126 0.000) 0.178 1.694 ( 0.099 0.099 0.000) 0.140 1.710 ( -0.028 -0.028 0.000) 0.040 1.719 ( 0.924 0.924 0.000) 1.307 1.721 ( 0.314 0.314 0.000) 0.444 1.726 ( 0.646 0.646 0.000) 0.913 1.739 ( 0.506 0.506 0.000) 0.716 1.761 ( 0.055 0.055 0.000) 0.077 1.765 ( 0.200 0.200 0.000) 0.282 1.773 ( -1.063 -1.063 0.000) 1.504 1.775 ( -1.176 -1.176 0.000) 1.663 1.793 ( -1.310 -1.310 0.000) 1.853 1.800 ( -1.924 -1.924 0.000) 2.721 1.802 ( 1.640 1.640 0.000) 2.319 1.807 ( -0.989 -0.989 0.000) 1.399 1.814 ( 0.187 0.187 0.000) 0.265 1.858 ( -0.616 -0.616 0.000) 0.872 1.865 ( -0.158 -0.158 0.000) 0.223 1.899 ( 0.798 0.798 0.000) 1.128 1.902 ( -0.101 -0.101 0.000) 0.143 1.914 ( -1.313 -1.313 0.000) 1.857 1.935 ( 0.644 0.644 0.000) 0.910 1.945 ( -0.576 -0.576 0.000) 0.814 1.950 ( 0.958 0.958 0.000) 1.355 1.955 ( -0.187 -0.187 0.000) 0.264 1.965 ( -0.805 -0.805 0.000) 1.138 1.968 ( 0.545 0.545 0.000) 0.771 1.979 ( 0.508 0.508 0.000) 0.718 1.981 ( 0.278 0.278 0.000) 0.393 1.985 ( -0.278 -0.278 0.000) 0.393 1.989 ( 0.406 0.406 0.000) 0.575 1.995 ( -0.119 -0.119 0.000) 0.168 2.008 ( -0.176 -0.176 0.000) 0.249 2.013 ( 0.127 0.127 0.000) 0.179 2.016 ( -0.120 -0.120 0.000) 0.170 2.017 ( 1.033 1.033 0.000) 1.461 2.036 ( 0.119 0.119 0.000) 0.169 2.039 ( -0.388 -0.388 0.000) 0.549 2.040 ( 3.734 3.734 0.000) 5.280 2.053 ( -0.236 -0.236 0.000) 0.334 2.058 ( 1.711 1.711 0.000) 2.420 2.063 ( 0.676 0.676 0.000) 0.957 2.103 ( -0.716 -0.716 0.000) 1.013 2.125 ( 0.274 0.274 0.000) 0.387 2.145 ( -0.198 -0.198 0.000) 0.280 2.156 ( 0.665 0.665 0.000) 0.940 2.165 ( 0.351 0.351 0.000) 0.496 2.185 ( 0.447 0.447 0.000) 0.631 2.189 ( 0.436 0.436 0.000) 0.617 2.201 ( -0.479 -0.479 0.000) 0.677 2.204 ( -0.751 -0.751 0.000) 1.062 2.247 ( -0.201 -0.201 0.000) 0.285 2.252 ( -0.402 -0.402 0.000) 0.569 2.266 ( -0.731 -0.731 0.000) 1.033 2.268 ( 0.249 0.249 0.000) 0.352 2.293 ( -1.996 -1.996 0.000) 2.823 2.293 ( -0.738 -0.738 0.000) 1.043 2.311 ( -2.812 -2.812 0.000) 3.977 2.796 ( -0.027 -0.027 0.000) 0.038 2.803 ( 0.247 0.247 0.000) 0.349 2.811 ( 0.542 0.542 0.000) 0.767 2.827 ( -0.425 -0.425 0.000) 0.601 2.830 ( -0.179 -0.179 0.000) 0.253 2.836 ( -0.024 -0.024 0.000) 0.034 2.847 ( 0.135 0.135 0.000) 0.191 2.848 ( 0.204 0.204 0.000) 0.288 2.849 ( -0.080 -0.080 0.000) 0.112 2.850 ( 0.061 0.061 0.000) 0.087 2.855 ( 0.538 0.538 0.000) 0.761 2.864 ( 0.104 0.104 0.000) 0.148 2.865 ( 0.201 0.201 0.000) 0.284 2.869 ( 0.254 0.254 0.000) 0.359 2.870 ( 0.451 0.451 0.000) 0.638 2.874 ( -0.078 -0.078 0.000) 0.110 2.874 ( 0.242 0.242 0.000) 0.342 2.879 ( 0.157 0.157 0.000) 0.222 2.880 ( -0.039 -0.039 0.000) 0.055 2.889 ( 0.194 0.194 0.000) 0.274 2.892 ( 0.026 0.026 0.000) 0.037 2.894 ( 0.586 0.586 0.000) 0.828 2.895 ( 0.420 0.420 0.000) 0.594 2.910 ( 0.575 0.575 0.000) 0.813 4.479 ( -0.003 -0.003 0.000) 0.004 4.480 ( 0.068 0.068 0.000) 0.096 4.481 ( 0.129 0.129 0.000) 0.183 4.482 ( -0.003 -0.003 0.000) 0.004 4.484 ( 0.045 0.045 0.000) 0.064 4.485 ( 0.038 0.038 0.000) 0.054 4.527 ( 0.041 0.041 0.000) 0.058 4.527 ( 0.044 0.044 0.000) 0.062 9.878 ( 0.220 0.220 0.000) 0.311 9.908 ( 1.587 1.587 0.000) 2.244 9.937 ( 0.431 0.431 0.000) 0.610 9.970 ( -0.700 -0.700 0.000) 0.990 9.979 ( -0.829 -0.829 0.000) 1.172 9.997 ( -0.712 -0.712 0.000) 1.007 10.151 ( -0.079 -0.079 0.000) 0.112 10.177 ( 1.339 1.339 0.000) 1.894 10.185 ( 0.601 0.601 0.000) 0.850 10.189 ( 0.427 0.427 0.000) 0.603 10.199 ( 0.650 0.650 0.000) 0.919 10.211 ( -0.362 -0.362 0.000) 0.513 10.212 ( 2.154 2.154 0.000) 3.047 10.228 ( -0.492 -0.492 0.000) 0.695 10.234 ( -0.356 -0.356 0.000) 0.503 10.245 ( 0.523 0.523 0.000) 0.740 10.268 ( 0.894 0.894 0.000) 1.265 10.305 ( 1.522 1.522 0.000) 2.153 10.309 ( 0.940 0.940 0.000) 1.330 10.323 ( 0.996 0.996 0.000) 1.409 10.402 ( -2.855 -2.855 0.000) 4.038 10.405 ( -2.328 -2.328 0.000) 3.292 10.418 ( -2.763 -2.763 0.000) 3.908 10.444 ( -1.035 -1.035 0.000) 1.463 ======================= Grid point 13 (4/4) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 7.100 7.100 7.100) 12.298 0.511 ( 7.100 7.100 7.100) 12.298 0.586 ( 4.149 4.149 4.149) 7.187 0.586 ( 4.149 4.149 4.149) 7.187 0.593 ( 3.982 3.982 3.982) 6.897 0.642 ( 5.292 5.292 5.292) 9.166 0.665 ( 4.136 4.136 4.136) 7.163 0.665 ( 4.136 4.136 4.136) 7.163 0.690 ( 4.080 4.080 4.080) 7.067 0.713 ( 0.473 0.473 0.473) 0.819 0.713 ( 0.473 0.473 0.473) 0.819 0.716 ( 5.555 5.555 5.555) 9.622 0.751 ( 2.820 2.820 2.820) 4.884 0.751 ( 2.820 2.820 2.820) 4.884 0.766 ( 2.300 2.300 2.300) 3.984 0.790 ( 2.588 2.588 2.588) 4.482 0.836 ( 1.321 1.321 1.321) 2.288 0.836 ( 1.321 1.321 1.321) 2.288 0.857 ( 0.370 0.370 0.370) 0.641 0.857 ( 0.370 0.370 0.370) 0.641 0.885 ( -0.697 -0.697 -0.697) 1.208 0.885 ( -0.697 -0.697 -0.697) 1.208 0.888 ( -0.841 -0.841 -0.841) 1.456 0.909 ( -1.961 -1.961 -1.961) 3.397 0.909 ( -1.961 -1.961 -1.961) 3.397 0.914 ( 0.821 0.821 0.821) 1.422 0.936 ( -2.489 -2.489 -2.489) 4.311 0.939 ( -1.381 -1.381 -1.381) 2.392 0.939 ( -1.381 -1.381 -1.381) 2.392 0.964 ( -1.041 -1.041 -1.041) 1.803 0.964 ( -1.041 -1.041 -1.041) 1.803 0.968 ( -1.132 -1.132 -1.132) 1.961 0.976 ( -2.883 -2.883 -2.883) 4.993 0.976 ( -2.883 -2.883 -2.883) 4.993 1.030 ( -2.537 -2.537 -2.537) 4.393 1.030 ( -2.537 -2.537 -2.537) 4.393 1.032 ( 1.584 1.584 1.584) 2.744 1.035 ( -2.072 -2.072 -2.072) 3.588 1.042 ( -1.940 -1.940 -1.940) 3.360 1.042 ( -1.940 -1.940 -1.940) 3.360 1.057 ( -2.220 -2.220 -2.220) 3.845 1.077 ( -1.701 -1.701 -1.701) 2.946 1.077 ( -1.701 -1.701 -1.701) 2.946 1.101 ( -2.077 -2.077 -2.077) 3.598 1.122 ( -1.708 -1.708 -1.708) 2.958 1.136 ( -1.659 -1.659 -1.659) 2.874 1.145 ( -1.372 -1.372 -1.372) 2.377 1.145 ( -1.372 -1.372 -1.372) 2.377 1.170 ( 0.575 0.575 0.575) 0.996 1.170 ( 0.575 0.575 0.575) 0.996 1.185 ( -0.008 -0.008 -0.008) 0.014 1.185 ( -0.008 -0.008 -0.008) 0.014 1.194 ( 0.617 0.617 0.617) 1.068 1.213 ( 0.041 0.041 0.041) 0.070 1.213 ( 0.041 0.041 0.041) 0.070 1.220 ( -0.321 -0.321 -0.321) 0.556 1.220 ( -0.321 -0.321 -0.321) 0.556 1.226 ( -0.902 -0.902 -0.902) 1.562 1.236 ( -0.617 -0.617 -0.617) 1.069 1.248 ( 0.013 0.013 0.013) 0.022 1.248 ( 0.013 0.013 0.013) 0.022 1.253 ( -0.631 -0.631 -0.631) 1.093 1.282 ( -1.158 -1.158 -1.158) 2.006 1.282 ( -1.158 -1.158 -1.158) 2.006 1.291 ( -0.339 -0.339 -0.339) 0.588 1.295 ( 0.173 0.173 0.173) 0.300 1.295 ( 0.173 0.173 0.173) 0.300 1.331 ( -0.524 -0.524 -0.524) 0.908 1.331 ( -0.524 -0.524 -0.524) 0.908 1.332 ( -0.301 -0.301 -0.301) 0.522 1.347 ( -0.443 -0.443 -0.443) 0.768 1.354 ( -1.500 -1.500 -1.500) 2.598 1.354 ( -1.500 -1.500 -1.500) 2.598 1.359 ( -0.215 -0.215 -0.215) 0.373 1.361 ( -0.243 -0.243 -0.243) 0.420 1.361 ( -0.243 -0.243 -0.243) 0.420 1.390 ( -0.310 -0.310 -0.310) 0.537 1.390 ( -0.310 -0.310 -0.310) 0.537 1.417 ( -0.959 -0.959 -0.959) 1.661 1.417 ( -0.959 -0.959 -0.959) 1.661 1.419 ( -0.822 -0.822 -0.822) 1.423 1.432 ( -0.370 -0.370 -0.370) 0.640 1.433 ( -0.870 -0.870 -0.870) 1.506 1.433 ( -0.870 -0.870 -0.870) 1.506 1.433 ( -0.352 -0.352 -0.352) 0.610 1.453 ( -0.857 -0.857 -0.857) 1.484 1.453 ( -0.857 -0.857 -0.857) 1.484 1.469 ( -1.543 -1.543 -1.543) 2.673 1.562 ( 2.147 2.147 2.147) 3.718 1.562 ( 2.147 2.147 2.147) 3.718 1.570 ( 1.700 1.700 1.700) 2.945 1.573 ( 2.441 2.441 2.441) 4.228 1.608 ( 2.102 2.102 2.102) 3.641 1.608 ( 2.102 2.102 2.102) 3.641 1.622 ( -0.011 -0.011 -0.011) 0.019 1.631 ( -0.170 -0.170 -0.170) 0.294 1.636 ( 0.506 0.506 0.506) 0.877 1.636 ( 0.506 0.506 0.506) 0.877 1.672 ( 0.443 0.443 0.443) 0.766 1.672 ( 0.443 0.443 0.443) 0.766 1.688 ( -0.428 -0.428 -0.428) 0.741 1.690 ( 0.509 0.509 0.509) 0.881 1.690 ( 0.509 0.509 0.509) 0.881 1.694 ( -0.067 -0.067 -0.067) 0.116 1.694 ( -0.067 -0.067 -0.067) 0.116 1.711 ( -0.060 -0.060 -0.060) 0.104 1.724 ( -0.123 -0.123 -0.123) 0.214 1.729 ( -0.588 -0.588 -0.588) 1.018 1.729 ( -0.588 -0.588 -0.588) 1.018 1.746 ( 0.245 0.245 0.245) 0.424 1.757 ( 0.153 0.153 0.153) 0.266 1.757 ( 0.153 0.153 0.153) 0.266 1.763 ( -0.507 -0.507 -0.507) 0.878 1.777 ( -0.857 -0.857 -0.857) 1.484 1.777 ( -0.857 -0.857 -0.857) 1.484 1.790 ( -0.403 -0.403 -0.403) 0.698 1.815 ( -0.858 -0.858 -0.858) 1.485 1.831 ( -0.463 -0.463 -0.463) 0.801 1.831 ( -0.463 -0.463 -0.463) 0.801 1.857 ( -1.693 -1.693 -1.693) 2.932 1.912 ( 1.947 1.947 1.947) 3.372 1.935 ( 0.749 0.749 0.749) 1.297 1.935 ( 0.749 0.749 0.749) 1.297 1.949 ( 0.559 0.559 0.559) 0.967 1.949 ( 0.559 0.559 0.559) 0.967 1.960 ( -0.377 -0.377 -0.377) 0.653 1.960 ( -0.376 -0.376 -0.376) 0.652 1.960 ( 0.924 0.924 0.924) 1.600 1.977 ( -0.471 -0.471 -0.471) 0.816 1.977 ( -0.471 -0.471 -0.471) 0.816 1.982 ( -0.354 -0.354 -0.354) 0.613 1.985 ( 0.302 0.302 0.302) 0.524 1.985 ( 0.302 0.302 0.302) 0.524 2.012 ( 0.108 0.108 0.108) 0.187 2.012 ( 0.138 0.138 0.138) 0.239 2.012 ( 0.530 0.530 0.530) 0.919 2.021 ( 0.755 0.755 0.755) 1.308 2.031 ( 0.921 0.921 0.921) 1.594 2.041 ( 1.508 1.508 1.508) 2.612 2.041 ( 1.508 1.508 1.508) 2.612 2.066 ( 1.132 1.132 1.132) 1.961 2.066 ( 1.132 1.132 1.132) 1.961 2.067 ( 0.677 0.677 0.677) 1.172 2.111 ( 0.126 0.126 0.126) 0.219 2.111 ( 0.126 0.126 0.126) 0.219 2.115 ( -0.542 -0.542 -0.542) 0.939 2.121 ( -0.552 -0.552 -0.552) 0.956 2.121 ( -0.552 -0.552 -0.552) 0.956 2.136 ( -1.245 -1.245 -1.245) 2.157 2.189 ( 0.273 0.273 0.273) 0.473 2.189 ( 0.273 0.273 0.273) 0.473 2.198 ( -0.364 -0.364 -0.364) 0.631 2.198 ( -0.364 -0.364 -0.364) 0.631 2.227 ( -4.048 -4.048 -4.048) 7.012 2.255 ( 0.218 0.218 0.218) 0.378 2.258 ( -0.111 -0.111 -0.111) 0.192 2.258 ( -0.111 -0.111 -0.111) 0.192 2.271 ( -0.520 -0.520 -0.520) 0.900 2.284 ( -0.780 -0.780 -0.780) 1.350 2.284 ( -0.780 -0.780 -0.780) 1.350 2.806 ( 0.331 0.331 0.331) 0.574 2.806 ( 0.331 0.331 0.331) 0.574 2.811 ( 0.323 0.323 0.323) 0.559 2.827 ( -0.238 -0.238 -0.238) 0.412 2.832 ( -0.126 -0.126 -0.126) 0.218 2.832 ( -0.126 -0.126 -0.126) 0.218 2.843 ( -0.161 -0.161 -0.161) 0.278 2.843 ( -0.161 -0.161 -0.161) 0.278 2.845 ( -0.267 -0.267 -0.267) 0.463 2.847 ( -0.219 -0.219 -0.219) 0.379 2.847 ( -0.219 -0.219 -0.219) 0.379 2.850 ( -0.354 -0.354 -0.354) 0.614 2.873 ( -0.072 -0.072 -0.072) 0.124 2.873 ( -0.072 -0.072 -0.072) 0.124 2.874 ( -0.124 -0.124 -0.124) 0.216 2.874 ( -0.124 -0.124 -0.124) 0.216 2.881 ( 0.979 0.979 0.979) 1.696 2.887 ( 0.750 0.750 0.750) 1.299 2.887 ( 0.750 0.750 0.750) 1.299 2.903 ( 0.606 0.606 0.606) 1.050 2.906 ( 0.422 0.422 0.422) 0.732 2.906 ( 0.422 0.422 0.422) 0.732 2.910 ( 0.706 0.706 0.706) 1.224 2.919 ( 0.322 0.322 0.322) 0.558 4.481 ( 0.089 0.089 0.089) 0.154 4.481 ( 0.089 0.089 0.089) 0.154 4.483 ( 0.043 0.043 0.043) 0.075 4.483 ( 0.096 0.096 0.096) 0.167 4.485 ( 0.017 0.017 0.017) 0.030 4.485 ( 0.017 0.017 0.017) 0.030 4.528 ( 0.050 0.050 0.050) 0.086 4.528 ( 0.054 0.054 0.054) 0.093 9.912 ( 1.036 1.036 1.036) 1.794 9.912 ( 1.036 1.036 1.036) 1.794 9.928 ( 0.207 0.207 0.207) 0.358 9.968 ( -0.587 -0.587 -0.587) 1.016 9.968 ( -0.587 -0.587 -0.587) 1.016 9.979 ( -1.136 -1.136 -1.136) 1.967 10.192 ( 1.307 1.307 1.307) 2.265 10.192 ( 1.307 1.307 1.307) 2.265 10.193 ( 1.050 1.050 1.050) 1.818 10.205 ( 0.680 0.680 0.680) 1.178 10.205 ( 0.680 0.680 0.680) 1.178 10.226 ( 1.806 1.806 1.806) 3.128 10.228 ( 0.016 0.016 0.016) 0.028 10.228 ( 0.016 0.016 0.016) 0.028 10.252 ( 0.216 0.216 0.216) 0.375 10.252 ( 0.216 0.216 0.216) 0.375 10.279 ( 1.016 1.016 1.016) 1.760 10.302 ( 0.049 0.049 0.049) 0.085 10.302 ( 0.049 0.049 0.049) 0.085 10.316 ( 0.574 0.574 0.574) 0.995 10.375 ( -2.663 -2.663 -2.663) 4.612 10.378 ( -1.830 -1.830 -1.830) 3.169 10.389 ( -2.349 -2.349 -2.349) 4.069 10.389 ( -2.349 -2.349 -2.349) 4.069 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/5832 10.0 3.209 3.209 3.209 0.000 0.000 0.000 3/5832 20.0 0.823 0.823 0.823 0.000 0.000 0.000 3/5832 30.0 0.448 0.448 0.448 0.000 0.000 0.000 3/5832 40.0 0.310 0.310 0.310 0.000 0.000 0.000 3/5832 50.0 0.238 0.238 0.238 0.000 0.000 0.000 3/5832 60.0 0.194 0.194 0.194 0.000 0.000 0.000 3/5832 70.0 0.165 0.165 0.165 0.000 0.000 0.000 3/5832 80.0 0.143 0.143 0.143 0.000 0.000 0.000 3/5832 90.0 0.127 0.127 0.127 0.000 0.000 0.000 3/5832 100.0 0.114 0.114 0.114 0.000 0.000 0.000 3/5832 110.0 0.103 0.103 0.103 0.000 0.000 0.000 3/5832 120.0 0.095 0.095 0.095 0.000 0.000 0.000 3/5832 130.0 0.087 0.087 0.087 0.000 0.000 0.000 3/5832 140.0 0.081 0.081 0.081 0.000 0.000 0.000 3/5832 150.0 0.076 0.076 0.076 0.000 0.000 0.000 3/5832 160.0 0.071 0.071 0.071 0.000 0.000 0.000 3/5832 170.0 0.067 0.067 0.067 0.000 0.000 0.000 3/5832 180.0 0.064 0.064 0.064 0.000 0.000 0.000 3/5832 190.0 0.060 0.060 0.060 0.000 0.000 0.000 3/5832 200.0 0.057 0.057 0.057 0.000 0.000 0.000 3/5832 210.0 0.055 0.055 0.055 0.000 0.000 0.000 3/5832 220.0 0.052 0.052 0.052 0.000 0.000 0.000 3/5832 230.0 0.050 0.050 0.050 0.000 0.000 0.000 3/5832 240.0 0.048 0.048 0.048 0.000 0.000 0.000 3/5832 250.0 0.046 0.046 0.046 0.000 0.000 0.000 3/5832 260.0 0.045 0.045 0.045 0.000 0.000 0.000 3/5832 270.0 0.043 0.043 0.043 0.000 0.000 0.000 3/5832 280.0 0.042 0.042 0.042 0.000 0.000 0.000 3/5832 290.0 0.040 0.040 0.040 0.000 0.000 0.000 3/5832 300.0 0.039 0.039 0.039 0.000 0.000 0.000 3/5832 310.0 0.038 0.038 0.038 0.000 0.000 0.000 3/5832 320.0 0.037 0.037 0.037 0.000 0.000 0.000 3/5832 330.0 0.036 0.036 0.036 0.000 0.000 0.000 3/5832 340.0 0.035 0.035 0.035 0.000 0.000 0.000 3/5832 350.0 0.034 0.034 0.034 0.000 0.000 0.000 3/5832 360.0 0.033 0.033 0.033 0.000 0.000 0.000 3/5832 370.0 0.032 0.032 0.032 0.000 0.000 0.000 3/5832 380.0 0.031 0.031 0.031 0.000 0.000 0.000 3/5832 390.0 0.030 0.030 0.030 0.000 0.000 0.000 3/5832 400.0 0.030 0.030 0.030 0.000 0.000 0.000 3/5832 410.0 0.029 0.029 0.029 0.000 0.000 0.000 3/5832 420.0 0.028 0.028 0.028 0.000 0.000 0.000 3/5832 430.0 0.028 0.028 0.028 0.000 0.000 0.000 3/5832 440.0 0.027 0.027 0.027 0.000 0.000 0.000 3/5832 450.0 0.026 0.026 0.026 0.000 0.000 0.000 3/5832 460.0 0.026 0.026 0.026 0.000 0.000 0.000 3/5832 470.0 0.025 0.025 0.025 0.000 0.000 0.000 3/5832 480.0 0.025 0.025 0.025 0.000 0.000 0.000 3/5832 490.0 0.024 0.024 0.024 0.000 0.000 0.000 3/5832 500.0 0.024 0.024 0.024 0.000 0.000 0.000 3/5832 510.0 0.024 0.024 0.024 0.000 0.000 0.000 3/5832 520.0 0.023 0.023 0.023 0.000 0.000 0.000 3/5832 530.0 0.023 0.023 0.023 0.000 0.000 0.000 3/5832 540.0 0.022 0.022 0.022 0.000 0.000 0.000 3/5832 550.0 0.022 0.022 0.022 0.000 0.000 0.000 3/5832 560.0 0.022 0.022 0.022 0.000 0.000 0.000 3/5832 570.0 0.021 0.021 0.021 0.000 0.000 0.000 3/5832 580.0 0.021 0.021 0.021 0.000 0.000 0.000 3/5832 590.0 0.020 0.020 0.020 0.000 0.000 0.000 3/5832 600.0 0.020 0.020 0.020 0.000 0.000 0.000 3/5832 610.0 0.020 0.020 0.020 0.000 0.000 0.000 3/5832 620.0 0.020 0.020 0.020 0.000 0.000 0.000 3/5832 630.0 0.019 0.019 0.019 0.000 0.000 0.000 3/5832 640.0 0.019 0.019 0.019 0.000 0.000 0.000 3/5832 650.0 0.019 0.019 0.019 0.000 0.000 0.000 3/5832 660.0 0.018 0.018 0.018 0.000 0.000 0.000 3/5832 670.0 0.018 0.018 0.018 0.000 0.000 0.000 3/5832 680.0 0.018 0.018 0.018 0.000 0.000 0.000 3/5832 690.0 0.018 0.018 0.018 0.000 0.000 0.000 3/5832 700.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5832 710.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5832 720.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5832 730.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5832 740.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5832 750.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5832 760.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5832 770.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5832 780.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5832 790.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5832 800.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5832 810.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5832 820.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5832 830.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5832 840.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5832 850.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 860.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 870.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 880.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 890.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 900.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 910.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5832 920.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 930.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 940.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 950.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 960.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 970.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 980.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 990.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5832 1000.0 0.012 0.012 0.012 0.000 0.000 0.000 3/5832 Thermal conductivity related properties were written into "kappa-m333.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:49:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|