----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:45:04]------------------------- 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: P2_13 (198) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): *1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 *5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 *9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 *13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 *17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): *1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 > 1 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 > 2 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 > 3 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 > 4 *5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 > 5 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 > 6 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 > 7 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 > 8 *9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 > 9 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 > 10 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 > 11 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 > 12 *13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 > 13 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 > 14 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 > 15 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 > 16 *17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 > 17 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 > 18 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 > 19 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 > 20 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 > 21 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 > 22 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 > 23 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 > 24 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 > 25 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 > 26 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 > 27 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): *1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 > 1 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 > 2 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 > 3 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 > 4 *5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 > 5 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 > 6 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 > 7 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 > 8 *9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 > 9 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 > 10 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 > 11 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 > 12 *13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 > 13 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 > 14 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 > 15 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 > 16 *17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 > 17 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 > 18 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 > 19 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 > 20 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 > 21 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 > 22 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 > 23 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 > 24 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 > 25 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 > 26 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 > 27 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9852578 0.0000000 0.0000000 0.0000000 4.9852578 0.0000000 0.0000000 0.0000000 4.9852578 -------------------------- Born effective charges -------------------------- 1 K 1.0276561 -0.1774108 -0.2577399 -0.2577399 1.0276561 -0.1774108 -0.1774108 -0.2577399 1.0276561 2 K 1.0276561 -0.1774108 0.2577399 -0.2577399 1.0276561 0.1774108 0.1774108 0.2577399 1.0276561 3 K 1.0276561 0.1774108 0.2577399 0.2577399 1.0276561 -0.1774108 0.1774108 -0.2577399 1.0276561 4 K 1.0276561 0.1774108 -0.2577399 0.2577399 1.0276561 0.1774108 -0.1774108 0.2577399 1.0276561 5 K 1.3721625 -0.0763982 0.1560417 0.1560417 1.3721625 -0.0763982 -0.0763982 0.1560417 1.3721625 6 K 1.3721625 -0.0763982 -0.1560417 0.1560417 1.3721625 0.0763982 0.0763982 -0.1560417 1.3721625 7 K 1.3721625 0.0763982 -0.1560417 -0.1560417 1.3721625 -0.0763982 0.0763982 0.1560417 1.3721625 8 K 1.3721625 0.0763982 0.1560417 -0.1560417 1.3721625 0.0763982 -0.0763982 -0.1560417 1.3721625 9 K 1.0288637 0.0677241 0.2851011 0.2851011 1.0288637 0.0677241 0.0677241 0.2851011 1.0288637 10 K 1.0288637 0.0677241 -0.2851011 0.2851011 1.0288637 -0.0677241 -0.0677241 -0.2851011 1.0288637 11 K 1.0288637 -0.0677241 -0.2851011 -0.2851011 1.0288637 0.0677241 -0.0677241 0.2851011 1.0288637 12 K 1.0288637 -0.0677241 0.2851011 -0.2851011 1.0288637 -0.0677241 0.0677241 -0.2851011 1.0288637 13 Bi 2.2704413 -0.1908847 -0.4740430 -0.4740430 2.2704413 -0.1908847 -0.1908847 -0.4740430 2.2704413 14 Bi 2.2704413 -0.1908847 0.4740430 -0.4740430 2.2704413 0.1908847 0.1908847 0.4740430 2.2704413 15 Bi 2.2704413 0.1908847 0.4740430 0.4740430 2.2704413 -0.1908847 0.1908847 -0.4740430 2.2704413 16 Bi 2.2704413 0.1908847 -0.4740430 0.4740430 2.2704413 0.1908847 -0.1908847 0.4740430 2.2704413 17 Se -2.8586660 -0.3844626 -0.1078216 -0.7652982 -1.5508951 0.0209165 -0.0356082 -0.0550763 -1.2895624 18 Se -1.2895624 -0.0356082 -0.0550763 -0.1078216 -2.8586660 -0.3844626 0.0209165 -0.7652982 -1.5508951 19 Se -1.5508951 0.0209165 -0.7652982 -0.0550763 -1.2895624 -0.0356082 -0.3844626 -0.1078216 -2.8586660 20 Se -1.5508951 0.0209165 0.7652982 -0.0550763 -1.2895624 0.0356082 0.3844626 0.1078216 -2.8586660 21 Se -1.2895624 0.0356082 0.0550763 0.1078216 -2.8586660 -0.3844626 -0.0209165 -0.7652982 -1.5508951 22 Se -1.5508951 -0.0209165 -0.7652982 0.0550763 -1.2895624 0.0356082 -0.3844626 0.1078216 -2.8586660 23 Se -1.2895624 -0.0356082 0.0550763 -0.1078216 -2.8586660 0.3844626 -0.0209165 0.7652982 -1.5508951 24 Se -1.2895624 0.0356082 -0.0550763 0.1078216 -2.8586660 0.3844626 0.0209165 0.7652982 -1.5508951 25 Se -1.5508951 -0.0209165 0.7652982 0.0550763 -1.2895624 -0.0356082 0.3844626 -0.1078216 -2.8586660 26 Se -2.8586660 0.3844626 0.1078216 0.7652982 -1.5508951 0.0209165 0.0356082 -0.0550763 -1.2895624 27 Se -2.8586660 0.3844626 -0.1078216 0.7652982 -1.5508951 -0.0209165 -0.0356082 0.0550763 -1.2895624 28 Se -2.8586660 -0.3844626 0.1078216 -0.7652982 -1.5508951 -0.0209165 0.0356082 0.0550763 -1.2895624 ---------------------------------------------------------------------------- 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: 84/84 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 308 Number of blocks in projector: 308 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: 196 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (308, 287), data: False |-- (112, 105), data: True |-- (196, 182), data: True ----- Solver_atoms: 1 -- 28 / 28 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 100 / 320 - Time: 0.058 Solver_block: 200 / 320 - Time: 0.059 Solver_block: 300 / 320 - Time: 0.066 Solver_block: 320 / 320 - Time: 0.018 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.206 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 84/84 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 308 Number of blocks in projector: 308 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: 196 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (308, 287), data: False |-- (112, 105), data: True |-- (196, 182), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 07:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:45:08]------------------------- 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: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): 1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): 1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 > 1 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 > 2 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 > 3 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 > 4 5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 > 5 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 > 6 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 > 7 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 > 8 9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 > 9 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 > 10 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 > 11 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 > 12 13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 > 13 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 > 14 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 > 15 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 > 16 17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 > 17 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 > 18 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 > 19 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 > 20 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 > 21 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 > 22 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 > 23 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 > 24 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 > 25 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 > 26 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 > 27 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9852578 0.0000000 0.0000000 0.0000000 4.9852578 0.0000000 0.0000000 0.0000000 4.9852578 -------------------------- Born effective charges -------------------------- 1 K 1.0276561 -0.1774108 -0.2577399 -0.2577399 1.0276561 -0.1774108 -0.1774108 -0.2577399 1.0276561 2 K 1.0276561 -0.1774108 0.2577399 -0.2577399 1.0276561 0.1774108 0.1774108 0.2577399 1.0276561 3 K 1.0276561 0.1774108 0.2577399 0.2577399 1.0276561 -0.1774108 0.1774108 -0.2577399 1.0276561 4 K 1.0276561 0.1774108 -0.2577399 0.2577399 1.0276561 0.1774108 -0.1774108 0.2577399 1.0276561 5 K 1.3721625 -0.0763982 0.1560417 0.1560417 1.3721625 -0.0763982 -0.0763982 0.1560417 1.3721625 6 K 1.3721625 -0.0763982 -0.1560417 0.1560417 1.3721625 0.0763982 0.0763982 -0.1560417 1.3721625 7 K 1.3721625 0.0763982 -0.1560417 -0.1560417 1.3721625 -0.0763982 0.0763982 0.1560417 1.3721625 8 K 1.3721625 0.0763982 0.1560417 -0.1560417 1.3721625 0.0763982 -0.0763982 -0.1560417 1.3721625 9 K 1.0288637 0.0677241 0.2851011 0.2851011 1.0288637 0.0677241 0.0677241 0.2851011 1.0288637 10 K 1.0288637 0.0677241 -0.2851011 0.2851011 1.0288637 -0.0677241 -0.0677241 -0.2851011 1.0288637 11 K 1.0288637 -0.0677241 -0.2851011 -0.2851011 1.0288637 0.0677241 -0.0677241 0.2851011 1.0288637 12 K 1.0288637 -0.0677241 0.2851011 -0.2851011 1.0288637 -0.0677241 0.0677241 -0.2851011 1.0288637 13 Bi 2.2704413 -0.1908847 -0.4740430 -0.4740430 2.2704413 -0.1908847 -0.1908847 -0.4740430 2.2704413 14 Bi 2.2704413 -0.1908847 0.4740430 -0.4740430 2.2704413 0.1908847 0.1908847 0.4740430 2.2704413 15 Bi 2.2704413 0.1908847 0.4740430 0.4740430 2.2704413 -0.1908847 0.1908847 -0.4740430 2.2704413 16 Bi 2.2704413 0.1908847 -0.4740430 0.4740430 2.2704413 0.1908847 -0.1908847 0.4740430 2.2704413 17 Se -2.8586660 -0.3844626 -0.1078216 -0.7652982 -1.5508951 0.0209165 -0.0356082 -0.0550763 -1.2895624 18 Se -1.2895624 -0.0356082 -0.0550763 -0.1078216 -2.8586660 -0.3844626 0.0209165 -0.7652982 -1.5508951 19 Se -1.5508951 0.0209165 -0.7652982 -0.0550763 -1.2895624 -0.0356082 -0.3844626 -0.1078216 -2.8586660 20 Se -1.5508951 0.0209165 0.7652982 -0.0550763 -1.2895624 0.0356082 0.3844626 0.1078216 -2.8586660 21 Se -1.2895624 0.0356082 0.0550763 0.1078216 -2.8586660 -0.3844626 -0.0209165 -0.7652982 -1.5508951 22 Se -1.5508951 -0.0209165 -0.7652982 0.0550763 -1.2895624 0.0356082 -0.3844626 0.1078216 -2.8586660 23 Se -1.2895624 -0.0356082 0.0550763 -0.1078216 -2.8586660 0.3844626 -0.0209165 0.7652982 -1.5508951 24 Se -1.2895624 0.0356082 -0.0550763 0.1078216 -2.8586660 0.3844626 0.0209165 0.7652982 -1.5508951 25 Se -1.5508951 -0.0209165 0.7652982 0.0550763 -1.2895624 -0.0356082 0.3844626 -0.1078216 -2.8586660 26 Se -2.8586660 0.3844626 0.1078216 0.7652982 -1.5508951 0.0209165 0.0356082 -0.0550763 -1.2895624 27 Se -2.8586660 0.3844626 -0.1078216 0.7652982 -1.5508951 -0.0209165 -0.0356082 0.0550763 -1.2895624 28 Se -2.8586660 -0.3844626 0.1078216 -0.7652982 -1.5508951 -0.0209165 0.0356082 0.0550763 -1.2895624 ---------------------------------------------------------------------------- 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] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 07:45:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:45:11]------------------------- 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: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): 1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.739031199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.739031199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.739031199999999 Atomic positions (fractional): 1 K 0.32327621253313 0.32327621253313 0.32327621253313 39.098 > 1 2 K 0.17672378746687 0.67672378746687 0.82327621253313 39.098 > 2 3 K 0.82327621253313 0.17672378746687 0.67672378746687 39.098 > 3 4 K 0.67672378746687 0.82327621253313 0.17672378746687 39.098 > 4 5 K 0.57202286867345 0.57202286867345 0.57202286867345 39.098 > 5 6 K 0.92797713132655 0.42797713132655 0.07202286867346 39.098 > 6 7 K 0.07202286867346 0.92797713132655 0.42797713132655 39.098 > 7 8 K 0.42797713132655 0.07202286867346 0.92797713132655 39.098 > 8 9 K 0.81501442893794 0.81501442893794 0.81501442893794 39.098 > 9 10 K 0.68498557106206 0.18498557106206 0.31501442893794 39.098 > 10 11 K 0.31501442893794 0.68498557106206 0.18498557106206 39.098 > 11 12 K 0.18498557106206 0.31501442893794 0.68498557106206 39.098 > 12 13 Bi 0.03751767365306 0.03751767365306 0.03751767365306 208.980 > 13 14 Bi 0.46248232634694 0.96248232634694 0.53751767365306 208.980 > 14 15 Bi 0.53751767365306 0.46248232634694 0.96248232634694 208.980 > 15 16 Bi 0.96248232634694 0.53751767365306 0.46248232634694 208.980 > 16 17 Se 0.22452817171311 0.61419084198579 0.49907630228872 78.960 > 17 18 Se 0.49907630228872 0.22452817171311 0.61419084198579 78.960 > 18 19 Se 0.61419084198579 0.49907630228872 0.22452817171311 78.960 > 19 20 Se 0.88580915801421 0.50092369771128 0.72452817171311 78.960 > 20 21 Se 0.99907630228872 0.27547182828689 0.38580915801421 78.960 > 21 22 Se 0.38580915801421 0.99907630228872 0.27547182828689 78.960 > 22 23 Se 0.00092369771128 0.77547182828689 0.11419084198579 78.960 > 23 24 Se 0.50092369771128 0.72452817171311 0.88580915801421 78.960 > 24 25 Se 0.11419084198579 0.00092369771128 0.77547182828689 78.960 > 25 26 Se 0.72452817171311 0.88580915801421 0.50092369771128 78.960 > 26 27 Se 0.77547182828689 0.11419084198579 0.00092369771128 78.960 > 27 28 Se 0.27547182828689 0.38580915801421 0.99907630228872 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9852578 0.0000000 0.0000000 0.0000000 4.9852578 0.0000000 0.0000000 0.0000000 4.9852578 -------------------------- Born effective charges -------------------------- 1 K 1.0276561 -0.1774108 -0.2577399 -0.2577399 1.0276561 -0.1774108 -0.1774108 -0.2577399 1.0276561 2 K 1.0276561 -0.1774108 0.2577399 -0.2577399 1.0276561 0.1774108 0.1774108 0.2577399 1.0276561 3 K 1.0276561 0.1774108 0.2577399 0.2577399 1.0276561 -0.1774108 0.1774108 -0.2577399 1.0276561 4 K 1.0276561 0.1774108 -0.2577399 0.2577399 1.0276561 0.1774108 -0.1774108 0.2577399 1.0276561 5 K 1.3721625 -0.0763982 0.1560417 0.1560417 1.3721625 -0.0763982 -0.0763982 0.1560417 1.3721625 6 K 1.3721625 -0.0763982 -0.1560417 0.1560417 1.3721625 0.0763982 0.0763982 -0.1560417 1.3721625 7 K 1.3721625 0.0763982 -0.1560417 -0.1560417 1.3721625 -0.0763982 0.0763982 0.1560417 1.3721625 8 K 1.3721625 0.0763982 0.1560417 -0.1560417 1.3721625 0.0763982 -0.0763982 -0.1560417 1.3721625 9 K 1.0288637 0.0677241 0.2851011 0.2851011 1.0288637 0.0677241 0.0677241 0.2851011 1.0288637 10 K 1.0288637 0.0677241 -0.2851011 0.2851011 1.0288637 -0.0677241 -0.0677241 -0.2851011 1.0288637 11 K 1.0288637 -0.0677241 -0.2851011 -0.2851011 1.0288637 0.0677241 -0.0677241 0.2851011 1.0288637 12 K 1.0288637 -0.0677241 0.2851011 -0.2851011 1.0288637 -0.0677241 0.0677241 -0.2851011 1.0288637 13 Bi 2.2704413 -0.1908847 -0.4740430 -0.4740430 2.2704413 -0.1908847 -0.1908847 -0.4740430 2.2704413 14 Bi 2.2704413 -0.1908847 0.4740430 -0.4740430 2.2704413 0.1908847 0.1908847 0.4740430 2.2704413 15 Bi 2.2704413 0.1908847 0.4740430 0.4740430 2.2704413 -0.1908847 0.1908847 -0.4740430 2.2704413 16 Bi 2.2704413 0.1908847 -0.4740430 0.4740430 2.2704413 0.1908847 -0.1908847 0.4740430 2.2704413 17 Se -2.8586660 -0.3844626 -0.1078216 -0.7652982 -1.5508951 0.0209165 -0.0356082 -0.0550763 -1.2895624 18 Se -1.2895624 -0.0356082 -0.0550763 -0.1078216 -2.8586660 -0.3844626 0.0209165 -0.7652982 -1.5508951 19 Se -1.5508951 0.0209165 -0.7652982 -0.0550763 -1.2895624 -0.0356082 -0.3844626 -0.1078216 -2.8586660 20 Se -1.5508951 0.0209165 0.7652982 -0.0550763 -1.2895624 0.0356082 0.3844626 0.1078216 -2.8586660 21 Se -1.2895624 0.0356082 0.0550763 0.1078216 -2.8586660 -0.3844626 -0.0209165 -0.7652982 -1.5508951 22 Se -1.5508951 -0.0209165 -0.7652982 0.0550763 -1.2895624 0.0356082 -0.3844626 0.1078216 -2.8586660 23 Se -1.2895624 -0.0356082 0.0550763 -0.1078216 -2.8586660 0.3844626 -0.0209165 0.7652982 -1.5508951 24 Se -1.2895624 0.0356082 -0.0550763 0.1078216 -2.8586660 0.3844626 0.0209165 0.7652982 -1.5508951 25 Se -1.5508951 -0.0209165 0.7652982 0.0550763 -1.2895624 -0.0356082 0.3844626 -0.1078216 -2.8586660 26 Se -2.8586660 0.3844626 0.1078216 0.7652982 -1.5508951 0.0209165 0.0356082 -0.0550763 -1.2895624 27 Se -2.8586660 0.3844626 -0.1078216 0.7652982 -1.5508951 -0.0209165 -0.0356082 0.0550763 -1.2895624 28 Se -2.8586660 -0.3844626 0.1078216 -0.7652982 -1.5508951 -0.0209165 0.0356082 0.0550763 -1.2895624 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 5 5 5 ] 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: 0.43, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 11 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 0.820 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.570 ( 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 2.122 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 12.455 0.000 0.000) 12.455 0.264 ( 11.797 0.000 0.000) 11.797 0.364 ( 12.989 0.000 0.000) 12.989 0.798 ( -2.402 0.000 0.000) 2.402 0.855 ( 3.628 0.000 0.000) 3.628 0.883 ( -8.694 0.000 0.000) 8.694 0.970 ( -5.870 0.000 0.000) 5.870 1.033 ( -0.820 0.000 0.000) 0.820 1.094 ( -3.023 0.000 0.000) 3.023 1.156 ( -0.032 0.000 0.000) 0.032 1.212 ( 3.104 0.000 0.000) 3.104 1.244 ( 1.284 0.000 0.000) 1.284 1.499 ( 1.287 0.000 0.000) 1.287 1.504 ( 1.137 0.000 0.000) 1.137 1.575 ( 5.309 0.000 0.000) 5.309 1.581 ( 2.975 0.000 0.000) 2.975 1.630 ( 4.755 0.000 0.000) 4.755 1.656 ( 6.444 0.000 0.000) 6.444 1.911 ( -2.401 0.000 0.000) 2.401 1.955 ( 0.623 0.000 0.000) 0.623 1.961 ( -0.035 0.000 0.000) 0.035 2.037 ( -4.913 0.000 0.000) 4.913 2.094 ( -2.423 0.000 0.000) 2.423 2.148 ( -3.254 0.000 0.000) 3.254 2.182 ( 2.321 0.000 0.000) 2.321 2.205 ( 0.511 0.000 0.000) 0.511 2.231 ( -0.547 0.000 0.000) 0.547 2.315 ( 4.037 0.000 0.000) 4.037 2.317 ( 4.563 0.000 0.000) 4.563 2.451 ( -2.990 0.000 0.000) 2.990 2.462 ( -2.659 0.000 0.000) 2.659 2.488 ( -0.220 0.000 0.000) 0.220 2.543 ( 1.285 0.000 0.000) 1.285 2.544 ( 1.016 0.000 0.000) 1.016 2.569 ( 1.548 0.000 0.000) 1.548 2.571 ( 0.722 0.000 0.000) 0.722 2.596 ( -2.018 0.000 0.000) 2.018 2.600 ( 0.599 0.000 0.000) 0.599 2.623 ( 1.458 0.000 0.000) 1.458 2.664 ( -0.745 0.000 0.000) 0.745 2.739 ( -0.936 0.000 0.000) 0.936 2.749 ( 1.554 0.000 0.000) 1.554 2.765 ( -2.065 0.000 0.000) 2.065 2.797 ( 1.371 0.000 0.000) 1.371 2.906 ( -0.466 0.000 0.000) 0.466 2.931 ( 0.529 0.000 0.000) 0.529 2.944 ( 2.852 0.000 0.000) 2.852 2.976 ( -2.011 0.000 0.000) 2.011 3.369 ( -5.327 0.000 0.000) 5.327 3.426 ( -6.962 0.000 0.000) 6.962 3.448 ( -1.480 0.000 0.000) 1.480 3.519 ( -1.456 0.000 0.000) 1.456 3.681 ( -4.026 0.000 0.000) 4.026 3.683 ( 2.143 0.000 0.000) 2.143 3.693 ( -2.177 0.000 0.000) 2.177 3.748 ( -3.716 0.000 0.000) 3.716 3.777 ( -2.856 0.000 0.000) 2.856 3.841 ( 0.596 0.000 0.000) 0.596 3.846 ( -1.487 0.000 0.000) 1.487 3.890 ( -3.669 0.000 0.000) 3.669 3.908 ( -0.947 0.000 0.000) 0.947 3.942 ( 0.171 0.000 0.000) 0.171 4.020 ( 1.838 0.000 0.000) 1.838 4.047 ( 1.896 0.000 0.000) 1.896 4.075 ( -0.939 0.000 0.000) 0.939 4.099 ( 0.346 0.000 0.000) 0.346 4.161 ( 6.478 0.000 0.000) 6.478 4.211 ( 5.059 0.000 0.000) 5.059 4.256 ( 2.708 0.000 0.000) 2.708 4.356 ( -0.547 0.000 0.000) 0.547 4.433 ( 3.132 0.000 0.000) 3.132 4.535 ( -0.747 0.000 0.000) 0.747 5.230 ( -0.527 0.000 0.000) 0.527 5.243 ( 0.688 0.000 0.000) 0.688 5.260 ( -1.903 0.000 0.000) 1.903 5.300 ( -0.435 0.000 0.000) 0.435 5.347 ( 0.225 0.000 0.000) 0.225 5.356 ( 0.090 0.000 0.000) 0.090 5.398 ( 3.166 0.000 0.000) 3.166 5.572 ( -1.287 0.000 0.000) 1.287 5.854 ( -0.637 0.000 0.000) 0.637 5.859 ( 0.651 0.000 0.000) 0.651 5.893 ( 0.768 0.000 0.000) 0.768 5.916 ( -1.099 0.000 0.000) 1.099 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 8.455 0.000 0.000) 8.455 0.513 ( 12.511 0.000 0.000) 12.511 0.515 ( 3.139 0.000 0.000) 3.139 0.714 ( -5.387 0.000 0.000) 5.387 0.718 ( -5.840 0.000 0.000) 5.840 0.771 ( -11.003 0.000 0.000) 11.003 0.951 ( 3.344 0.000 0.000) 3.344 1.003 ( -1.988 0.000 0.000) 1.988 1.104 ( 2.795 0.000 0.000) 2.795 1.148 ( -1.069 0.000 0.000) 1.069 1.257 ( 1.152 0.000 0.000) 1.152 1.262 ( 0.488 0.000 0.000) 0.488 1.536 ( 1.506 0.000 0.000) 1.506 1.541 ( 1.493 0.000 0.000) 1.493 1.657 ( 3.794 0.000 0.000) 3.794 1.676 ( 3.019 0.000 0.000) 3.019 1.742 ( 6.149 0.000 0.000) 6.149 1.779 ( 4.544 0.000 0.000) 4.544 1.845 ( -3.809 0.000 0.000) 3.809 1.887 ( -6.473 0.000 0.000) 6.473 1.961 ( 0.076 0.000 0.000) 0.076 1.976 ( -1.240 0.000 0.000) 1.240 2.064 ( 0.259 0.000 0.000) 0.259 2.094 ( -2.174 0.000 0.000) 2.174 2.210 ( 0.538 0.000 0.000) 0.538 2.216 ( -0.261 0.000 0.000) 0.261 2.269 ( 4.658 0.000 0.000) 4.658 2.355 ( -2.438 0.000 0.000) 2.438 2.404 ( 2.782 0.000 0.000) 2.782 2.442 ( 2.557 0.000 0.000) 2.557 2.448 ( 2.289 0.000 0.000) 2.289 2.476 ( -1.334 0.000 0.000) 1.334 2.537 ( -2.016 0.000 0.000) 2.016 2.552 ( -0.846 0.000 0.000) 0.846 2.565 ( 1.264 0.000 0.000) 1.264 2.583 ( 0.291 0.000 0.000) 0.291 2.588 ( 0.261 0.000 0.000) 0.261 2.611 ( 0.606 0.000 0.000) 0.606 2.636 ( -1.352 0.000 0.000) 1.352 2.641 ( -2.389 0.000 0.000) 2.389 2.699 ( -0.261 0.000 0.000) 0.261 2.745 ( 1.317 0.000 0.000) 1.317 2.769 ( -0.417 0.000 0.000) 0.417 2.769 ( -4.020 0.000 0.000) 4.020 2.929 ( 2.650 0.000 0.000) 2.650 2.950 ( 1.636 0.000 0.000) 1.636 2.960 ( -0.059 0.000 0.000) 0.059 2.981 ( -0.317 0.000 0.000) 0.317 3.256 ( -3.692 0.000 0.000) 3.692 3.279 ( -5.720 0.000 0.000) 5.720 3.441 ( 3.048 0.000 0.000) 3.048 3.553 ( 3.171 0.000 0.000) 3.171 3.556 ( -6.879 0.000 0.000) 6.879 3.628 ( -3.844 0.000 0.000) 3.844 3.705 ( 0.194 0.000 0.000) 0.194 3.711 ( -0.655 0.000 0.000) 0.655 3.756 ( 1.091 0.000 0.000) 1.091 3.803 ( -3.099 0.000 0.000) 3.099 3.837 ( 0.388 0.000 0.000) 0.388 3.848 ( -0.552 0.000 0.000) 0.552 3.920 ( 1.170 0.000 0.000) 1.170 3.942 ( -0.648 0.000 0.000) 0.648 4.041 ( 0.668 0.000 0.000) 0.668 4.056 ( -0.833 0.000 0.000) 0.833 4.085 ( 1.351 0.000 0.000) 1.351 4.101 ( -0.264 0.000 0.000) 0.264 4.259 ( 2.887 0.000 0.000) 2.887 4.277 ( 1.160 0.000 0.000) 1.160 4.316 ( 2.447 0.000 0.000) 2.447 4.346 ( -0.709 0.000 0.000) 0.709 4.490 ( 2.101 0.000 0.000) 2.101 4.518 ( -0.868 0.000 0.000) 0.868 5.221 ( -0.136 0.000 0.000) 0.136 5.229 ( -0.962 0.000 0.000) 0.962 5.263 ( 1.108 0.000 0.000) 1.108 5.285 ( -0.960 0.000 0.000) 0.960 5.352 ( 0.239 0.000 0.000) 0.239 5.356 ( -0.107 0.000 0.000) 0.107 5.468 ( 3.457 0.000 0.000) 3.457 5.532 ( -2.621 0.000 0.000) 2.621 5.851 ( 0.415 0.000 0.000) 0.415 5.865 ( -0.502 0.000 0.000) 0.502 5.898 ( -0.123 0.000 0.000) 0.123 5.901 ( 0.005 0.000 0.000) 0.005 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 6.069 5.821 0.000) 8.410 0.362 ( 7.985 6.863 0.000) 10.529 0.507 ( 8.462 8.992 0.000) 12.348 0.750 ( -3.970 -0.549 0.000) 4.008 0.798 ( -5.285 -6.168 0.000) 8.123 0.859 ( 1.057 0.063 0.000) 1.059 0.938 ( -2.326 -3.051 0.000) 3.837 1.035 ( -0.923 0.052 0.000) 0.925 1.093 ( -1.823 -0.706 0.000) 1.954 1.159 ( 2.574 -3.134 0.000) 4.055 1.188 ( -1.468 1.894 0.000) 2.396 1.252 ( 0.515 0.117 0.000) 0.528 1.507 ( 1.400 1.951 0.000) 2.401 1.563 ( 2.961 1.140 0.000) 3.172 1.578 ( 2.166 4.529 0.000) 5.020 1.614 ( 2.563 2.889 0.000) 3.862 1.680 ( 3.305 2.197 0.000) 3.969 1.693 ( 4.370 4.269 0.000) 6.109 1.894 ( -2.457 -2.340 0.000) 3.393 1.947 ( -2.181 -0.383 0.000) 2.214 1.952 ( 0.699 -0.682 0.000) 0.977 2.011 ( -0.594 -1.632 0.000) 1.736 2.113 ( -2.180 0.499 0.000) 2.237 2.138 ( -0.494 -0.691 0.000) 0.850 2.180 ( 0.736 -0.135 0.000) 0.748 2.203 ( 0.203 -0.393 0.000) 0.442 2.241 ( 2.111 0.252 0.000) 2.126 2.287 ( 0.724 2.552 0.000) 2.652 2.377 ( 2.600 2.535 0.000) 3.632 2.421 ( -1.758 -1.727 0.000) 2.464 2.477 ( 0.041 -0.364 0.000) 0.366 2.485 ( -1.501 0.356 0.000) 1.543 2.502 ( -0.138 -0.398 0.000) 0.422 2.551 ( 0.025 -0.068 0.000) 0.072 2.568 ( 0.126 -0.489 0.000) 0.505 2.592 ( 0.976 1.016 0.000) 1.408 2.615 ( 2.199 0.561 0.000) 2.270 2.628 ( -0.353 1.691 0.000) 1.728 2.642 ( 2.290 1.300 0.000) 2.633 2.660 ( -0.700 0.683 0.000) 0.978 2.709 ( 0.881 -1.251 0.000) 1.530 2.755 ( 0.137 -0.973 0.000) 0.983 2.803 ( 1.709 1.890 0.000) 2.548 2.842 ( 0.401 2.038 0.000) 2.077 2.904 ( -2.588 -2.856 0.000) 3.854 2.912 ( -0.410 0.473 0.000) 0.626 2.930 ( 0.212 0.112 0.000) 0.239 2.965 ( 0.476 0.056 0.000) 0.479 3.335 ( -3.119 -3.466 0.000) 4.663 3.408 ( -2.525 -3.320 0.000) 4.171 3.435 ( -2.383 -2.743 0.000) 3.634 3.457 ( -4.594 -2.782 0.000) 5.370 3.567 ( -4.143 -5.552 0.000) 6.928 3.605 ( -4.660 -4.513 0.000) 6.487 3.670 ( -3.105 -1.651 0.000) 3.516 3.702 ( -3.903 -5.403 0.000) 6.665 3.770 ( 0.214 0.269 0.000) 0.344 3.813 ( -2.423 -0.163 0.000) 2.429 3.835 ( -1.687 -1.287 0.000) 2.122 3.892 ( -0.806 -0.449 0.000) 0.922 3.920 ( 1.800 2.751 0.000) 3.288 3.953 ( 2.578 -1.829 0.000) 3.161 4.029 ( -0.444 0.329 0.000) 0.553 4.040 ( 0.039 0.787 0.000) 0.787 4.133 ( 3.676 2.681 0.000) 4.550 4.198 ( 3.394 1.452 0.000) 3.692 4.216 ( 3.162 4.448 0.000) 5.457 4.222 ( 2.534 4.045 0.000) 4.773 4.285 ( 2.637 2.699 0.000) 3.774 4.374 ( 1.297 0.955 0.000) 1.611 4.440 ( 0.935 1.222 0.000) 1.539 4.518 ( -0.922 -1.033 0.000) 1.384 5.223 ( -0.541 -0.489 0.000) 0.729 5.241 ( -0.172 0.121 0.000) 0.210 5.248 ( -0.647 -1.159 0.000) 1.327 5.295 ( -0.667 -0.462 0.000) 0.812 5.354 ( 0.669 0.245 0.000) 0.713 5.371 ( 0.228 1.233 0.000) 1.254 5.404 ( 1.892 1.302 0.000) 2.296 5.558 ( -1.317 -1.339 0.000) 1.878 5.849 ( -0.295 -0.282 0.000) 0.408 5.865 ( 0.451 0.440 0.000) 0.630 5.898 ( 0.220 0.201 0.000) 0.298 5.915 ( -0.156 -0.148 0.000) 0.215 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 8.569 -0.545 0.000) 8.586 0.528 ( 6.446 2.873 0.000) 7.058 0.599 ( 1.313 4.043 0.000) 4.251 0.649 ( -7.137 -4.577 0.000) 8.479 0.697 ( -0.473 0.079 0.000) 0.479 0.799 ( -7.876 1.219 0.000) 7.969 0.951 ( 3.419 0.392 0.000) 3.442 1.012 ( -2.165 0.813 0.000) 2.313 1.095 ( 2.802 -1.035 0.000) 2.987 1.153 ( -2.122 0.362 0.000) 2.153 1.221 ( 2.458 -3.174 0.000) 4.015 1.253 ( -0.576 -0.989 0.000) 1.145 1.557 ( 2.780 2.399 0.000) 3.672 1.588 ( 0.166 4.366 0.000) 4.369 1.639 ( 2.552 -0.999 0.000) 2.741 1.673 ( 1.327 0.769 0.000) 1.534 1.760 ( 4.601 -0.018 0.000) 4.601 1.800 ( 4.527 0.722 0.000) 4.585 1.837 ( -2.271 -0.694 0.000) 2.375 1.880 ( -3.636 1.131 0.000) 3.808 1.958 ( -0.275 -0.737 0.000) 0.786 1.990 ( -2.857 1.172 0.000) 3.088 2.062 ( 0.746 -0.104 0.000) 0.753 2.110 ( -2.545 1.112 0.000) 2.777 2.199 ( 1.629 -0.785 0.000) 1.808 2.225 ( -0.441 1.253 0.000) 1.329 2.289 ( 3.671 1.810 0.000) 4.093 2.361 ( -0.513 -0.816 0.000) 0.964 2.370 ( 3.222 -0.011 0.000) 3.222 2.434 ( -0.602 -0.029 0.000) 0.603 2.449 ( 0.899 -0.671 0.000) 1.122 2.481 ( -0.600 0.038 0.000) 0.601 2.522 ( 1.450 -0.190 0.000) 1.462 2.551 ( -0.699 0.585 0.000) 0.912 2.554 ( -1.124 0.153 0.000) 1.135 2.583 ( -1.610 0.474 0.000) 1.678 2.622 ( 1.828 3.168 0.000) 3.658 2.660 ( 0.042 1.849 0.000) 1.850 2.661 ( 1.322 1.003 0.000) 1.659 2.688 ( 2.248 1.396 0.000) 2.646 2.714 ( -3.527 1.910 0.000) 4.011 2.737 ( -0.045 -1.134 0.000) 1.135 2.786 ( -2.299 2.271 0.000) 3.232 2.798 ( -1.786 2.430 0.000) 3.016 2.906 ( 2.078 -3.467 0.000) 4.042 2.924 ( 1.891 -1.310 0.000) 2.301 2.943 ( 0.057 -1.378 0.000) 1.379 2.973 ( -0.824 -0.026 0.000) 0.824 3.255 ( -2.739 -0.459 0.000) 2.777 3.290 ( -5.816 0.730 0.000) 5.862 3.396 ( 1.386 -5.115 0.000) 5.300 3.441 ( -0.815 -8.617 0.000) 8.656 3.509 ( -1.103 -4.190 0.000) 4.333 3.546 ( -2.747 -4.875 0.000) 5.596 3.608 ( -0.774 -4.080 0.000) 4.152 3.635 ( -2.481 -6.858 0.000) 7.293 3.765 ( -0.009 0.722 0.000) 0.722 3.778 ( -1.197 -0.179 0.000) 1.211 3.841 ( 1.259 0.347 0.000) 1.306 3.867 ( -1.278 0.303 0.000) 1.313 3.957 ( 1.723 0.851 0.000) 1.922 3.983 ( -0.308 -0.940 0.000) 0.989 4.020 ( 0.387 1.395 0.000) 1.448 4.035 ( -0.635 1.631 0.000) 1.750 4.184 ( 1.329 5.010 0.000) 5.184 4.201 ( -0.536 5.904 0.000) 5.928 4.276 ( 1.955 1.565 0.000) 2.504 4.284 ( 1.396 0.722 0.000) 1.571 4.343 ( 2.608 2.578 0.000) 3.667 4.380 ( -0.866 2.812 0.000) 2.942 4.476 ( 1.971 -1.301 0.000) 2.362 4.503 ( -0.750 -1.205 0.000) 1.420 5.215 ( -0.101 -0.546 0.000) 0.556 5.222 ( -0.812 -0.583 0.000) 1.000 5.257 ( 0.888 -0.359 0.000) 0.958 5.277 ( -0.986 -0.515 0.000) 1.113 5.365 ( 0.316 0.860 0.000) 0.916 5.369 ( -0.142 1.478 0.000) 1.484 5.461 ( 3.059 -0.533 0.000) 3.105 5.519 ( -2.446 -1.182 0.000) 2.717 5.849 ( 0.440 -0.129 0.000) 0.458 5.864 ( -0.705 -0.218 0.000) 0.738 5.904 ( 0.509 0.598 0.000) 0.785 5.912 ( -0.234 0.735 0.000) 0.771 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -1.290 7.097 0.000) 7.213 0.498 ( 2.793 5.103 0.000) 5.817 0.650 ( -3.220 -5.534 0.000) 6.403 0.669 ( 5.638 7.733 0.000) 9.570 0.695 ( -1.542 -5.710 0.000) 5.915 0.827 ( 2.276 -6.914 0.000) 7.279 0.932 ( -0.019 4.420 0.000) 4.420 1.013 ( 1.367 -3.270 0.000) 3.544 1.091 ( -1.516 2.051 0.000) 2.551 1.125 ( -1.967 -0.968 0.000) 2.192 1.222 ( -2.354 1.213 0.000) 2.648 1.242 ( -0.885 -0.808 0.000) 1.198 1.564 ( 1.796 2.579 0.000) 3.143 1.580 ( 3.161 0.763 0.000) 3.252 1.671 ( 1.707 2.160 0.000) 2.754 1.694 ( 2.018 2.801 0.000) 3.453 1.736 ( -0.652 3.120 0.000) 3.188 1.747 ( -1.855 1.412 0.000) 2.332 1.872 ( 1.575 0.920 0.000) 1.824 1.910 ( 1.673 -2.580 0.000) 3.075 1.934 ( -1.213 -0.832 0.000) 1.471 1.970 ( -0.911 -2.710 0.000) 2.859 2.109 ( 3.052 0.366 0.000) 3.074 2.128 ( 2.267 -0.533 0.000) 2.328 2.178 ( -1.511 -0.522 0.000) 1.599 2.179 ( -2.574 -0.933 0.000) 2.738 2.298 ( 2.487 5.070 0.000) 5.647 2.363 ( -0.460 1.879 0.000) 1.935 2.397 ( 0.980 -0.687 0.000) 1.197 2.424 ( -0.903 0.668 0.000) 1.123 2.469 ( 0.723 1.001 0.000) 1.235 2.496 ( 0.146 0.848 0.000) 0.860 2.521 ( -0.279 2.050 0.000) 2.069 2.549 ( 1.267 -0.536 0.000) 1.376 2.556 ( -0.344 -0.397 0.000) 0.525 2.591 ( -0.173 -1.524 0.000) 1.534 2.615 ( 1.208 -0.210 0.000) 1.226 2.639 ( 1.439 -1.476 0.000) 2.062 2.652 ( 2.267 0.371 0.000) 2.297 2.672 ( 2.280 -1.277 0.000) 2.613 2.695 ( 0.245 1.174 0.000) 1.199 2.736 ( -0.177 0.693 0.000) 0.715 2.781 ( 1.415 -2.837 0.000) 3.171 2.811 ( 2.272 -3.079 0.000) 3.827 2.915 ( -3.109 1.757 0.000) 3.572 2.935 ( -1.814 1.263 0.000) 2.210 2.946 ( -1.154 1.262 0.000) 1.710 2.972 ( 0.922 0.103 0.000) 0.927 3.249 ( -0.593 -2.913 0.000) 2.973 3.281 ( 0.119 -5.688 0.000) 5.689 3.401 ( -4.676 1.087 0.000) 4.801 3.454 ( -8.443 -1.494 0.000) 8.574 3.494 ( -3.979 -0.352 0.000) 3.995 3.538 ( -5.164 -2.881 0.000) 5.913 3.622 ( -5.309 -0.793 0.000) 5.368 3.639 ( -4.653 -1.838 0.000) 5.003 3.782 ( 0.954 1.080 0.000) 1.441 3.806 ( 0.232 -0.911 0.000) 0.940 3.820 ( -1.882 0.157 0.000) 1.888 3.846 ( -0.542 -2.306 0.000) 2.369 3.958 ( 2.515 1.376 0.000) 2.867 3.971 ( 2.324 0.909 0.000) 2.496 4.026 ( -0.878 -0.245 0.000) 0.912 4.034 ( 0.013 -0.629 0.000) 0.629 4.174 ( 5.236 1.286 0.000) 5.392 4.193 ( 5.770 -0.658 0.000) 5.807 4.289 ( 1.664 2.167 0.000) 2.732 4.296 ( 1.045 1.637 0.000) 1.942 4.343 ( 2.826 2.452 0.000) 3.741 4.376 ( 2.660 -0.740 0.000) 2.761 4.478 ( -1.179 1.763 0.000) 2.121 4.501 ( -1.281 -0.693 0.000) 1.456 5.215 ( -0.562 -0.129 0.000) 0.576 5.222 ( -0.586 -0.871 0.000) 1.050 5.256 ( -0.301 1.034 0.000) 1.077 5.279 ( -0.545 -1.054 0.000) 1.187 5.364 ( 1.113 0.627 0.000) 1.277 5.376 ( 1.479 -0.382 0.000) 1.528 5.457 ( -0.719 3.142 0.000) 3.223 5.518 ( -1.250 -2.583 0.000) 2.869 5.849 ( -0.137 0.430 0.000) 0.451 5.863 ( -0.223 -0.702 0.000) 0.736 5.903 ( 0.606 0.519 0.000) 0.798 5.913 ( 0.732 -0.245 0.000) 0.772 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 3.567 1.760 0.000) 3.978 0.538 ( -1.053 -4.249 0.000) 4.378 0.583 ( -0.275 1.946 0.000) 1.966 0.632 ( -3.518 -1.687 0.000) 3.902 0.762 ( 3.312 5.515 0.000) 6.434 0.833 ( -2.186 0.792 0.000) 2.325 0.951 ( 0.973 0.003 0.000) 0.973 1.000 ( -3.016 -2.755 0.000) 4.085 1.089 ( 3.380 1.578 0.000) 3.730 1.147 ( 3.796 -3.461 0.000) 5.138 1.172 ( -3.147 1.731 0.000) 3.592 1.218 ( -2.208 -2.263 0.000) 3.162 1.609 ( 2.716 2.024 0.000) 3.387 1.634 ( 1.375 -0.157 0.000) 1.383 1.696 ( -0.783 4.730 0.000) 4.795 1.704 ( -1.357 1.719 0.000) 2.190 1.742 ( 2.998 -1.417 0.000) 3.316 1.767 ( 2.397 -1.669 0.000) 2.921 1.871 ( -1.352 2.309 0.000) 2.676 1.904 ( -2.155 0.491 0.000) 2.210 1.949 ( 2.738 0.379 0.000) 2.764 1.989 ( 2.125 -2.038 0.000) 2.944 2.061 ( -3.158 0.888 0.000) 3.280 2.101 ( -4.213 -2.141 0.000) 4.726 2.214 ( 4.751 2.072 0.000) 5.183 2.250 ( 3.512 -0.568 0.000) 3.558 2.333 ( 0.508 3.072 0.000) 3.113 2.367 ( 1.137 2.171 0.000) 2.451 2.412 ( -1.019 -1.396 0.000) 1.729 2.427 ( -1.360 4.054 0.000) 4.276 2.443 ( 1.669 -0.962 0.000) 1.927 2.488 ( -1.022 0.017 0.000) 1.022 2.532 ( 0.058 0.303 0.000) 0.308 2.542 ( -0.638 0.117 0.000) 0.649 2.579 ( 0.985 0.625 0.000) 1.167 2.591 ( -0.012 -0.008 0.000) 0.015 2.655 ( 2.228 -0.529 0.000) 2.290 2.667 ( 1.727 -0.777 0.000) 1.894 2.678 ( 0.813 0.415 0.000) 0.913 2.699 ( 0.330 -0.289 0.000) 0.438 2.728 ( 1.142 1.698 0.000) 2.046 2.750 ( -0.523 2.215 0.000) 2.276 2.781 ( 0.282 -2.466 0.000) 2.482 2.843 ( -1.270 0.909 0.000) 1.562 2.850 ( -2.166 -4.868 0.000) 5.328 2.863 ( -0.764 -0.763 0.000) 1.080 2.952 ( 0.509 1.969 0.000) 2.034 2.976 ( -0.972 -0.016 0.000) 0.972 3.233 ( -0.673 -0.677 0.000) 0.954 3.276 ( -3.965 -2.824 0.000) 4.868 3.287 ( -1.292 -3.444 0.000) 3.679 3.308 ( -3.218 -2.709 0.000) 4.206 3.454 ( -0.269 -0.889 0.000) 0.929 3.470 ( -1.600 -1.450 0.000) 2.159 3.535 ( -2.065 -1.692 0.000) 2.670 3.555 ( -3.309 -2.375 0.000) 4.073 3.784 ( -0.070 1.158 0.000) 1.161 3.790 ( -0.780 0.960 0.000) 1.237 3.823 ( 0.791 -1.253 0.000) 1.481 3.836 ( -0.478 -2.111 0.000) 2.164 3.989 ( 0.930 1.972 0.000) 2.180 4.002 ( -0.077 1.907 0.000) 1.908 4.024 ( 0.921 -1.054 0.000) 1.400 4.037 ( -0.099 -1.190 0.000) 1.194 4.255 ( 2.334 1.816 0.000) 2.957 4.269 ( 1.207 0.577 0.000) 1.337 4.313 ( 0.778 1.632 0.000) 1.808 4.315 ( 0.642 1.476 0.000) 1.609 4.401 ( 2.412 2.445 0.000) 3.435 4.432 ( 1.344 0.756 0.000) 1.542 4.450 ( -0.474 0.001 0.000) 0.474 4.477 ( -1.209 -1.317 0.000) 1.788 5.205 ( -0.220 -0.238 0.000) 0.324 5.209 ( -0.555 -0.568 0.000) 0.794 5.256 ( 0.297 0.300 0.000) 0.422 5.266 ( -0.610 -0.567 0.000) 0.832 5.387 ( 0.955 1.137 0.000) 1.484 5.397 ( 0.199 0.636 0.000) 0.666 5.456 ( 0.922 0.514 0.000) 1.055 5.486 ( -1.684 -1.889 0.000) 2.531 5.849 ( 0.154 0.149 0.000) 0.214 5.856 ( -0.455 -0.466 0.000) 0.651 5.918 ( 0.594 0.590 0.000) 0.837 5.923 ( 0.152 0.154 0.000) 0.216 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 4.920 4.920 4.920) 8.522 0.430 ( 5.268 5.268 5.268) 9.125 0.584 ( 5.359 5.359 5.359) 9.281 0.728 ( -3.457 -3.457 -3.457) 5.988 0.784 ( 0.300 0.300 0.300) 0.519 0.823 ( -0.902 -0.902 -0.902) 1.563 0.922 ( -2.008 -2.008 -2.008) 3.477 1.029 ( -0.909 -0.909 -0.909) 1.574 1.107 ( -0.027 -0.027 -0.027) 0.047 1.149 ( -0.826 -0.826 -0.826) 1.431 1.160 ( -0.190 -0.190 -0.190) 0.328 1.252 ( -0.078 -0.078 -0.078) 0.135 1.535 ( 0.511 0.511 0.511) 0.886 1.555 ( 2.565 2.565 2.565) 4.442 1.617 ( 2.631 2.631 2.631) 4.557 1.661 ( 3.183 3.183 3.183) 5.514 1.689 ( 2.019 2.019 2.019) 3.497 1.720 ( 1.675 1.675 1.675) 2.901 1.866 ( -2.198 -2.198 -2.198) 3.807 1.943 ( -1.248 -1.248 -1.248) 2.161 1.949 ( 0.129 0.129 0.129) 0.223 1.998 ( -0.709 -0.709 -0.709) 1.229 2.135 ( -0.129 -0.129 -0.129) 0.223 2.148 ( 0.900 0.900 0.900) 1.560 2.168 ( -0.445 -0.445 -0.445) 0.771 2.201 ( -0.045 -0.045 -0.045) 0.077 2.261 ( 1.531 1.531 1.531) 2.651 2.267 ( 0.991 0.991 0.991) 1.717 2.401 ( 1.380 1.380 1.380) 2.390 2.409 ( -0.955 -0.955 -0.955) 1.654 2.469 ( -0.206 -0.206 -0.206) 0.357 2.474 ( -0.751 -0.751 -0.751) 1.301 2.514 ( 0.929 0.929 0.929) 1.609 2.555 ( 1.033 1.033 1.033) 1.789 2.569 ( 0.415 0.415 0.415) 0.719 2.615 ( 0.985 0.985 0.985) 1.706 2.631 ( 0.612 0.612 0.612) 1.059 2.647 ( 1.402 1.402 1.402) 2.429 2.658 ( 0.773 0.773 0.773) 1.339 2.691 ( 1.446 1.446 1.446) 2.504 2.707 ( 0.545 0.545 0.545) 0.945 2.754 ( 0.172 0.172 0.172) 0.297 2.835 ( -1.065 -1.065 -1.065) 1.844 2.836 ( 1.010 1.010 1.010) 1.750 2.883 ( -1.344 -1.344 -1.344) 2.328 2.904 ( -1.230 -1.230 -1.230) 2.131 2.915 ( 0.223 0.223 0.223) 0.387 2.968 ( 0.481 0.481 0.481) 0.833 3.316 ( -2.256 -2.256 -2.256) 3.907 3.386 ( -2.244 -2.244 -2.244) 3.886 3.407 ( -3.040 -3.040 -3.040) 5.265 3.440 ( -1.844 -1.844 -1.844) 3.194 3.532 ( -4.390 -4.390 -4.390) 7.603 3.550 ( -3.937 -3.937 -3.937) 6.819 3.563 ( -4.256 -4.256 -4.256) 7.371 3.667 ( -4.689 -4.689 -4.689) 8.122 3.717 ( -0.712 -0.712 -0.712) 1.233 3.791 ( -2.936 -2.936 -2.936) 5.086 3.805 ( -2.032 -2.032 -2.032) 3.520 3.806 ( -3.233 -3.233 -3.233) 5.599 3.948 ( 3.331 3.331 3.331) 5.770 4.013 ( 3.078 3.078 3.078) 5.331 4.074 ( 1.063 1.063 1.063) 1.841 4.135 ( 3.381 3.381 3.381) 5.857 4.168 ( 0.767 0.767 0.767) 1.328 4.195 ( 2.187 2.187 2.187) 3.789 4.235 ( 2.794 2.794 2.794) 4.839 4.270 ( 2.993 2.993 2.993) 5.183 4.313 ( 2.308 2.308 2.308) 3.998 4.387 ( 1.149 1.149 1.149) 1.990 4.450 ( 0.711 0.711 0.711) 1.231 4.501 ( -1.053 -1.053 -1.053) 1.823 5.217 ( -0.612 -0.612 -0.612) 1.060 5.234 ( -0.022 -0.022 -0.022) 0.038 5.240 ( -0.750 -0.750 -0.750) 1.299 5.288 ( -0.659 -0.659 -0.659) 1.141 5.374 ( 0.800 0.800 0.800) 1.385 5.377 ( 0.590 0.590 0.590) 1.022 5.404 ( 0.868 0.868 0.868) 1.503 5.544 ( -1.340 -1.340 -1.340) 2.321 5.848 ( 0.036 0.036 0.036) 0.062 5.871 ( 0.405 0.405 0.405) 0.701 5.906 ( 0.353 0.353 0.353) 0.612 5.911 ( -0.205 -0.205 -0.205) 0.355 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 5.585 2.828 1.039) 6.346 0.556 ( 2.887 2.720 0.603) 4.012 0.630 ( -1.488 -1.196 1.828) 2.643 0.670 ( 2.068 0.589 2.781) 3.515 0.727 ( -2.244 1.918 1.812) 3.464 0.824 ( -6.906 -0.356 1.261) 7.029 0.913 ( 5.191 -0.590 -2.154) 5.651 0.999 ( -2.706 -1.186 -0.695) 3.035 1.099 ( 1.211 0.406 0.387) 1.334 1.132 ( -1.293 0.796 -1.667) 2.255 1.200 ( 2.397 -1.929 -1.478) 3.413 1.238 ( -1.331 -0.429 -0.794) 1.608 1.571 ( 2.921 0.264 0.131) 2.936 1.599 ( 0.989 2.542 2.066) 3.422 1.666 ( 0.588 0.618 2.383) 2.531 1.691 ( -1.228 -0.241 1.590) 2.024 1.747 ( 3.931 0.526 -0.996) 4.089 1.776 ( 3.541 1.577 -1.482) 4.150 1.849 ( 0.463 -1.268 1.214) 1.815 1.894 ( -3.118 -1.113 -0.121) 3.313 1.946 ( 0.287 0.824 -0.076) 0.876 1.982 ( -1.789 0.660 -0.859) 2.092 2.100 ( -0.616 -0.865 2.230) 2.469 2.128 ( -2.312 -0.731 0.591) 2.495 2.184 ( 1.401 1.647 -0.622) 2.250 2.208 ( -0.573 2.401 0.173) 2.475 2.307 ( 4.609 1.210 1.685) 5.055 2.364 ( 4.332 -0.178 0.035) 4.336 2.390 ( -0.785 0.034 1.793) 1.957 2.420 ( -0.336 0.244 -0.635) 0.759 2.450 ( -0.210 -0.800 0.183) 0.847 2.479 ( 0.207 -0.469 0.245) 0.568 2.543 ( 1.434 1.810 1.684) 2.858 2.567 ( 0.462 2.179 1.616) 2.751 2.587 ( 0.320 0.980 1.012) 1.444 2.607 ( -1.546 0.074 2.749) 3.155 2.633 ( 0.155 1.995 0.422) 2.045 2.656 ( -0.888 1.807 -0.570) 2.093 2.682 ( 1.144 0.741 1.774) 2.237 2.696 ( 1.121 2.100 0.746) 2.494 2.722 ( -1.317 2.033 0.658) 2.510 2.755 ( 0.055 -1.096 1.148) 1.588 2.765 ( -1.700 1.346 -1.059) 2.413 2.818 ( -3.437 0.717 1.250) 3.727 2.883 ( 1.622 -2.581 -1.954) 3.620 2.905 ( -0.077 -2.782 -2.625) 3.825 2.943 ( 2.143 -0.162 0.224) 2.160 2.974 ( -0.379 0.090 0.305) 0.495 3.250 ( -2.367 -0.269 -0.582) 2.453 3.284 ( -5.285 0.146 -0.521) 5.313 3.370 ( 0.544 -3.497 -2.989) 4.633 3.418 ( -2.423 -5.554 -2.906) 6.720 3.452 ( 0.164 -1.938 -4.768) 5.149 3.490 ( -2.315 -3.486 -4.595) 6.215 3.540 ( 0.287 -5.734 -4.898) 7.547 3.576 ( -3.294 -5.304 -4.008) 7.419 3.722 ( 0.700 -2.513 -1.905) 3.230 3.743 ( -1.328 -3.258 -2.411) 4.265 3.766 ( -0.472 -2.877 -3.931) 4.894 3.779 ( -1.247 -3.578 -4.310) 5.739 4.009 ( 2.450 3.556 3.524) 5.574 4.043 ( -0.495 3.472 3.651) 5.062 4.089 ( 1.330 2.817 2.704) 4.125 4.124 ( -1.807 3.628 3.362) 5.266 4.206 ( 1.361 2.947 2.519) 4.110 4.217 ( 0.145 3.234 2.906) 4.351 4.304 ( 2.333 1.076 1.632) 3.043 4.317 ( 1.045 1.626 2.099) 2.853 4.363 ( 2.258 1.891 1.967) 3.541 4.396 ( -0.769 1.888 1.614) 2.601 4.470 ( 1.313 -0.777 -0.567) 1.628 4.489 ( -0.422 -0.999 -1.166) 1.593 5.209 ( -0.049 -0.517 -0.530) 0.742 5.218 ( -0.864 -0.357 -0.365) 1.004 5.248 ( 0.919 -0.608 -0.627) 1.268 5.270 ( -1.072 -0.732 -0.684) 1.467 5.379 ( 0.157 1.282 0.904) 1.577 5.382 ( -0.037 0.580 1.326) 1.448 5.450 ( 2.829 -0.537 -0.809) 2.991 5.505 ( -2.397 -1.142 -1.236) 2.929 5.854 ( 0.547 0.336 0.336) 0.725 5.869 ( -0.692 0.291 0.281) 0.801 5.908 ( 0.381 0.391 0.380) 0.665 5.914 ( -0.021 0.210 0.219) 0.305 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 3.486 1.891 4.342) 5.880 0.566 ( 0.220 -2.215 2.803) 3.579 0.641 ( -0.490 2.853 3.456) 4.508 0.681 ( -2.264 0.047 2.767) 3.575 0.755 ( 2.078 1.374 0.388) 2.522 0.814 ( -1.923 -1.729 -1.603) 3.042 0.918 ( 1.663 1.452 -3.502) 4.139 0.967 ( -2.478 -2.141 -3.289) 4.641 1.109 ( 1.844 1.284 2.184) 3.133 1.153 ( 2.825 -2.335 0.870) 3.767 1.167 ( -1.867 2.230 -0.160) 2.913 1.215 ( -2.028 -1.954 0.007) 2.816 1.592 ( 2.399 1.950 -1.350) 3.374 1.634 ( -0.029 -1.037 0.303) 1.081 1.696 ( -0.287 1.851 -0.800) 2.037 1.710 ( -0.226 2.034 1.117) 2.331 1.750 ( 2.182 -0.035 0.262) 2.198 1.778 ( 1.291 -0.724 1.230) 1.924 1.852 ( -1.163 0.867 -1.420) 2.030 1.872 ( -1.245 -0.806 -2.642) 3.030 1.966 ( 1.800 1.201 1.373) 2.562 1.987 ( 1.268 -0.330 0.131) 1.316 2.077 ( -2.440 -0.829 0.684) 2.666 2.092 ( -2.850 -2.027 -0.891) 3.609 2.236 ( 3.712 2.521 2.372) 5.076 2.261 ( 2.564 1.071 1.971) 3.406 2.337 ( 1.335 2.023 0.367) 2.451 2.384 ( -0.976 -0.785 0.593) 1.385 2.401 ( 2.191 3.120 0.708) 3.878 2.441 ( 1.406 1.922 0.655) 2.470 2.455 ( 0.116 0.777 1.727) 1.897 2.483 ( -0.003 -0.152 0.286) 0.324 2.569 ( 0.810 0.284 2.733) 2.865 2.586 ( -0.567 -0.819 2.424) 2.620 2.607 ( 0.506 1.770 2.187) 2.859 2.616 ( -0.747 0.909 2.431) 2.700 2.658 ( 1.439 -0.629 0.119) 1.575 2.675 ( 2.550 -1.395 0.757) 3.004 2.693 ( -0.257 1.283 0.856) 1.563 2.714 ( -0.186 -0.675 1.108) 1.310 2.735 ( 0.118 2.122 -0.236) 2.138 2.748 ( -0.147 0.344 0.592) 0.701 2.782 ( 1.281 -0.838 -0.124) 1.536 2.817 ( -1.965 -1.796 -1.828) 3.229 2.843 ( -1.323 -1.226 -1.241) 2.189 2.851 ( -1.338 -1.527 -0.622) 2.124 2.948 ( 0.585 1.207 -0.640) 1.486 2.971 ( -0.958 -0.545 -0.626) 1.268 3.232 ( -0.603 -0.617 -0.209) 0.888 3.264 ( -2.816 -2.185 -0.805) 3.654 3.288 ( -1.496 -2.546 -0.337) 2.972 3.315 ( -3.818 -3.057 0.386) 4.906 3.412 ( 0.093 -1.101 -3.904) 4.057 3.426 ( -1.206 -1.734 -4.051) 4.569 3.474 ( -1.588 -0.864 -5.495) 5.785 3.494 ( -3.345 -2.297 -5.326) 6.696 3.699 ( -0.339 -0.072 -4.913) 4.925 3.703 ( -0.794 -0.672 -4.899) 5.008 3.724 ( -0.815 -1.161 -5.646) 5.821 3.729 ( -1.179 -1.539 -5.233) 5.581 4.068 ( 2.077 2.158 4.411) 5.332 4.089 ( 0.422 0.693 4.596) 4.667 4.117 ( 0.983 0.672 4.912) 5.054 4.137 ( -0.670 -0.858 6.001) 6.099 4.268 ( 2.052 1.863 1.319) 3.070 4.276 ( 1.370 1.196 1.361) 2.272 4.332 ( 1.275 1.587 1.510) 2.535 4.344 ( 0.366 0.647 1.964) 2.100 4.408 ( 2.041 2.059 0.714) 2.986 4.435 ( 1.060 0.621 0.302) 1.265 4.450 ( -0.592 -0.203 0.067) 0.629 4.469 ( -0.837 -0.913 -0.718) 1.432 5.201 ( -0.070 -0.076 -0.301) 0.319 5.207 ( -0.565 -0.574 -0.100) 0.812 5.243 ( 0.182 0.192 -1.145) 1.175 5.254 ( -0.780 -0.764 -1.060) 1.522 5.397 ( 0.751 0.814 0.840) 1.390 5.405 ( 0.320 0.558 0.583) 0.868 5.445 ( 0.765 0.555 -0.835) 1.261 5.474 ( -1.661 -1.752 -1.021) 2.622 5.861 ( 0.374 0.370 1.003) 1.132 5.869 ( -0.292 -0.299 1.030) 1.111 5.917 ( 0.380 0.379 -0.098) 0.545 5.919 ( 0.143 0.146 -0.283) 0.350 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 3.838 3.838 3.838) 6.648 0.642 ( 2.745 2.745 2.745) 4.754 0.677 ( 2.169 2.169 2.169) 3.757 0.701 ( 0.550 0.550 0.550) 0.953 0.769 ( -2.489 -2.489 -2.489) 4.312 0.797 ( -1.419 -1.419 -1.419) 2.457 0.827 ( -1.372 -1.372 -1.372) 2.377 0.883 ( -3.882 -3.882 -3.882) 6.724 1.162 ( 1.887 1.887 1.887) 3.268 1.177 ( 1.068 1.068 1.068) 1.850 1.178 ( 1.285 1.285 1.285) 2.226 1.213 ( -0.770 -0.770 -0.770) 1.333 1.590 ( 1.626 1.626 1.626) 2.816 1.635 ( -1.149 -1.149 -1.149) 1.990 1.679 ( 0.198 0.198 0.198) 0.344 1.713 ( -1.699 -1.699 -1.699) 2.943 1.761 ( 1.699 1.699 1.699) 2.944 1.807 ( -1.679 -1.679 -1.679) 2.909 1.808 ( 0.431 0.431 0.431) 0.747 1.833 ( -1.107 -1.107 -1.107) 1.917 2.000 ( 1.595 1.595 1.595) 2.763 2.003 ( 1.249 1.249 1.249) 2.164 2.064 ( -1.086 -1.086 -1.086) 1.882 2.071 ( -1.318 -1.318 -1.318) 2.284 2.299 ( 2.982 2.982 2.982) 5.164 2.331 ( 2.499 2.499 2.499) 4.329 2.340 ( 0.857 0.857 0.857) 1.485 2.385 ( -0.763 -0.763 -0.763) 1.321 2.447 ( 2.841 2.841 2.841) 4.921 2.471 ( 2.322 2.322 2.322) 4.022 2.484 ( 0.434 0.434 0.434) 0.752 2.502 ( 0.497 0.497 0.497) 0.862 2.600 ( 0.243 0.243 0.243) 0.421 2.611 ( 0.528 0.528 0.528) 0.915 2.659 ( 2.241 2.241 2.241) 3.882 2.660 ( 0.592 0.592 0.592) 1.025 2.668 ( -0.104 -0.104 -0.104) 0.180 2.684 ( 0.939 0.939 0.939) 1.627 2.708 ( 0.757 0.757 0.757) 1.310 2.719 ( 0.355 0.355 0.355) 0.615 2.740 ( -0.414 -0.414 -0.414) 0.717 2.744 ( -0.473 -0.473 -0.473) 0.819 2.763 ( -0.967 -0.967 -0.967) 1.674 2.790 ( -2.402 -2.402 -2.402) 4.160 2.815 ( 0.947 0.947 0.947) 1.640 2.853 ( -0.528 -0.528 -0.528) 0.914 2.920 ( -1.075 -1.075 -1.075) 1.862 2.943 ( -2.052 -2.052 -2.052) 3.555 3.223 ( 0.014 0.014 0.014) 0.024 3.254 ( -1.352 -1.352 -1.352) 2.341 3.258 ( -0.484 -0.484 -0.484) 0.839 3.307 ( -2.601 -2.601 -2.601) 4.505 3.338 ( -1.001 -1.001 -1.001) 1.734 3.358 ( -1.602 -1.602 -1.602) 2.774 3.377 ( -2.168 -2.168 -2.168) 3.755 3.389 ( -3.655 -3.655 -3.655) 6.330 3.639 ( -1.289 -1.289 -1.289) 2.233 3.639 ( -1.106 -1.106 -1.106) 1.915 3.651 ( -1.473 -1.473 -1.473) 2.551 3.659 ( -1.985 -1.985 -1.985) 3.437 4.136 ( 2.248 2.248 2.248) 3.894 4.153 ( 1.220 1.220 1.220) 2.113 4.173 ( 1.346 1.346 1.346) 2.331 4.193 ( -0.012 -0.012 -0.012) 0.021 4.312 ( 2.166 2.166 2.166) 3.752 4.322 ( 1.628 1.628 1.628) 2.820 4.356 ( 1.003 1.003 1.003) 1.737 4.370 ( 0.253 0.253 0.253) 0.439 4.428 ( 1.086 1.086 1.086) 1.882 4.444 ( 0.312 0.312 0.312) 0.540 4.451 ( -0.407 -0.407 -0.407) 0.704 4.452 ( -0.431 -0.431 -0.431) 0.746 5.198 ( 0.141 0.141 0.141) 0.245 5.205 ( -0.244 -0.244 -0.244) 0.423 5.222 ( -0.418 -0.418 -0.418) 0.724 5.231 ( -0.977 -0.977 -0.977) 1.692 5.413 ( 0.549 0.549 0.549) 0.951 5.417 ( 0.455 0.455 0.455) 0.788 5.433 ( 0.024 0.024 0.024) 0.041 5.450 ( -1.200 -1.200 -1.200) 2.078 5.881 ( 0.790 0.790 0.790) 1.368 5.886 ( 0.425 0.425 0.425) 0.737 5.913 ( -0.159 -0.159 -0.159) 0.276 5.914 ( -0.180 -0.180 -0.180) 0.312 =================== 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 3/10500 10.0 4.450 4.450 4.450 0.000 0.000 0.000 3/10500 20.0 1.532 1.532 1.532 0.000 0.000 0.000 3/10500 30.0 0.860 0.860 0.860 0.000 0.000 0.000 3/10500 40.0 0.594 0.594 0.594 0.000 0.000 0.000 3/10500 50.0 0.458 0.458 0.458 0.000 0.000 0.000 3/10500 60.0 0.375 0.375 0.375 0.000 0.000 0.000 3/10500 70.0 0.320 0.320 0.320 0.000 0.000 0.000 3/10500 80.0 0.280 0.280 0.280 0.000 0.000 0.000 3/10500 90.0 0.249 0.249 0.249 0.000 0.000 0.000 3/10500 100.0 0.224 0.224 0.224 0.000 0.000 0.000 3/10500 110.0 0.204 0.204 0.204 0.000 0.000 0.000 3/10500 120.0 0.187 0.187 0.187 0.000 0.000 0.000 3/10500 130.0 0.173 0.173 0.173 0.000 0.000 0.000 3/10500 140.0 0.161 0.161 0.161 0.000 0.000 0.000 3/10500 150.0 0.150 0.150 0.150 0.000 0.000 0.000 3/10500 160.0 0.141 0.141 0.141 0.000 0.000 0.000 3/10500 170.0 0.133 0.133 0.133 0.000 0.000 0.000 3/10500 180.0 0.126 0.126 0.126 0.000 0.000 0.000 3/10500 190.0 0.119 0.119 0.119 0.000 0.000 0.000 3/10500 200.0 0.113 0.113 0.113 0.000 0.000 0.000 3/10500 210.0 0.108 0.108 0.108 0.000 0.000 0.000 3/10500 220.0 0.103 0.103 0.103 0.000 0.000 0.000 3/10500 230.0 0.099 0.099 0.099 0.000 0.000 0.000 3/10500 240.0 0.095 0.095 0.095 0.000 0.000 0.000 3/10500 250.0 0.091 0.091 0.091 0.000 0.000 0.000 3/10500 260.0 0.087 0.087 0.087 0.000 0.000 0.000 3/10500 270.0 0.084 0.084 0.084 0.000 0.000 0.000 3/10500 280.0 0.081 0.081 0.081 0.000 0.000 0.000 3/10500 290.0 0.079 0.079 0.079 0.000 0.000 0.000 3/10500 300.0 0.076 0.076 0.076 0.000 0.000 0.000 3/10500 310.0 0.074 0.074 0.074 0.000 0.000 0.000 3/10500 320.0 0.071 0.071 0.071 0.000 0.000 0.000 3/10500 330.0 0.069 0.069 0.069 0.000 0.000 0.000 3/10500 340.0 0.067 0.067 0.067 0.000 0.000 0.000 3/10500 350.0 0.065 0.065 0.065 0.000 0.000 0.000 3/10500 360.0 0.063 0.063 0.063 0.000 0.000 0.000 3/10500 370.0 0.062 0.062 0.062 0.000 0.000 0.000 3/10500 380.0 0.060 0.060 0.060 0.000 0.000 0.000 3/10500 390.0 0.059 0.059 0.059 0.000 0.000 0.000 3/10500 400.0 0.057 0.057 0.057 0.000 0.000 0.000 3/10500 410.0 0.056 0.056 0.056 0.000 0.000 0.000 3/10500 420.0 0.054 0.054 0.054 0.000 0.000 0.000 3/10500 430.0 0.053 0.053 0.053 0.000 0.000 0.000 3/10500 440.0 0.052 0.052 0.052 0.000 0.000 0.000 3/10500 450.0 0.051 0.051 0.051 0.000 0.000 0.000 3/10500 460.0 0.050 0.050 0.050 0.000 0.000 0.000 3/10500 470.0 0.049 0.049 0.049 0.000 0.000 0.000 3/10500 480.0 0.048 0.048 0.048 0.000 0.000 0.000 3/10500 490.0 0.047 0.047 0.047 0.000 0.000 0.000 3/10500 500.0 0.046 0.046 0.046 0.000 0.000 0.000 3/10500 510.0 0.045 0.045 0.045 0.000 0.000 0.000 3/10500 520.0 0.044 0.044 0.044 0.000 0.000 0.000 3/10500 530.0 0.043 0.043 0.043 0.000 0.000 0.000 3/10500 540.0 0.042 0.042 0.042 0.000 0.000 0.000 3/10500 550.0 0.042 0.042 0.042 0.000 0.000 0.000 3/10500 560.0 0.041 0.041 0.041 0.000 0.000 0.000 3/10500 570.0 0.040 0.040 0.040 0.000 0.000 0.000 3/10500 580.0 0.039 0.039 0.039 0.000 0.000 0.000 3/10500 590.0 0.039 0.039 0.039 0.000 0.000 0.000 3/10500 600.0 0.038 0.038 0.038 0.000 0.000 0.000 3/10500 610.0 0.038 0.038 0.038 0.000 0.000 0.000 3/10500 620.0 0.037 0.037 0.037 0.000 0.000 0.000 3/10500 630.0 0.036 0.036 0.036 0.000 0.000 0.000 3/10500 640.0 0.036 0.036 0.036 0.000 0.000 0.000 3/10500 650.0 0.035 0.035 0.035 0.000 0.000 0.000 3/10500 660.0 0.035 0.035 0.035 0.000 0.000 0.000 3/10500 670.0 0.034 0.034 0.034 0.000 0.000 0.000 3/10500 680.0 0.034 0.034 0.034 0.000 0.000 0.000 3/10500 690.0 0.033 0.033 0.033 0.000 0.000 0.000 3/10500 700.0 0.033 0.033 0.033 0.000 0.000 0.000 3/10500 710.0 0.032 0.032 0.032 0.000 0.000 0.000 3/10500 720.0 0.032 0.032 0.032 0.000 0.000 0.000 3/10500 730.0 0.031 0.031 0.031 0.000 0.000 0.000 3/10500 740.0 0.031 0.031 0.031 0.000 0.000 0.000 3/10500 750.0 0.031 0.031 0.031 0.000 0.000 0.000 3/10500 760.0 0.030 0.030 0.030 0.000 0.000 0.000 3/10500 770.0 0.030 0.030 0.030 0.000 0.000 0.000 3/10500 780.0 0.029 0.029 0.029 0.000 0.000 0.000 3/10500 790.0 0.029 0.029 0.029 0.000 0.000 0.000 3/10500 800.0 0.029 0.029 0.029 0.000 0.000 0.000 3/10500 810.0 0.028 0.028 0.028 0.000 0.000 0.000 3/10500 820.0 0.028 0.028 0.028 0.000 0.000 0.000 3/10500 830.0 0.028 0.028 0.028 0.000 0.000 0.000 3/10500 840.0 0.027 0.027 0.027 0.000 0.000 0.000 3/10500 850.0 0.027 0.027 0.027 0.000 0.000 0.000 3/10500 860.0 0.027 0.027 0.027 0.000 0.000 0.000 3/10500 870.0 0.026 0.026 0.026 0.000 0.000 0.000 3/10500 880.0 0.026 0.026 0.026 0.000 0.000 0.000 3/10500 890.0 0.026 0.026 0.026 0.000 0.000 0.000 3/10500 900.0 0.025 0.025 0.025 0.000 0.000 0.000 3/10500 910.0 0.025 0.025 0.025 0.000 0.000 0.000 3/10500 920.0 0.025 0.025 0.025 0.000 0.000 0.000 3/10500 930.0 0.025 0.025 0.025 0.000 0.000 0.000 3/10500 940.0 0.024 0.024 0.024 0.000 0.000 0.000 3/10500 950.0 0.024 0.024 0.024 0.000 0.000 0.000 3/10500 960.0 0.024 0.024 0.024 0.000 0.000 0.000 3/10500 970.0 0.024 0.024 0.024 0.000 0.000 0.000 3/10500 980.0 0.023 0.023 0.023 0.000 0.000 0.000 3/10500 990.0 0.023 0.023 0.023 0.000 0.000 0.000 3/10500 1000.0 0.023 0.023 0.023 0.000 0.000 0.000 3/10500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:45:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|