----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:14:48]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 8.295958980000000 Atomic positions (fractional): *1 K 0.14248447225067 0.85751552774933 0.45098146488818 39.098 2 K 0.85751552774933 0.71503105549866 0.95098146488818 39.098 3 K 0.28496894450134 0.14248447225067 0.95098146488818 39.098 4 K 0.71503105549866 0.85751552774933 0.45098146488818 39.098 5 K 0.14248447225067 0.28496894450134 0.45098146488818 39.098 6 K 0.85751552774933 0.14248447225067 0.95098146488818 39.098 *7 K 0.52596412939031 0.47403587060969 0.63701600493806 39.098 8 K 0.47403587060969 0.94807174121939 0.13701600493806 39.098 9 K 0.05192825878061 0.52596412939031 0.13701600493806 39.098 10 K 0.94807174121939 0.47403587060969 0.63701600493806 39.098 11 K 0.52596412939031 0.05192825878061 0.63701600493806 39.098 12 K 0.47403587060969 0.52596412939031 0.13701600493806 39.098 *13 Mn 0.33333333333333 0.66666666666667 0.75187132798359 54.938 14 Mn 0.66666666666667 0.33333333333333 0.25187132798359 54.938 *15 Te 0.33333333333333 0.66666666666667 0.44557580675439 127.600 16 Te 0.66666666666667 0.33333333333333 0.94557580675439 127.600 *17 Te 0.20338110886614 0.79661889113386 0.84568682526109 127.600 18 Te 0.79661889113386 0.59323778226772 0.34568682526109 127.600 19 Te 0.40676221773228 0.20338110886614 0.34568682526109 127.600 20 Te 0.59323778226772 0.79661889113386 0.84568682526109 127.600 21 Te 0.20338110886614 0.40676221773228 0.84568682526109 127.600 22 Te 0.79661889113386 0.20338110886614 0.34568682526109 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 8.295958980000000 Atomic positions (fractional): *1 K 0.14248447225067 0.85751552774933 0.45098146488818 39.098 > 1 2 K 0.85751552774933 0.71503105549866 0.95098146488818 39.098 > 2 3 K 0.28496894450134 0.14248447225067 0.95098146488818 39.098 > 3 4 K 0.71503105549866 0.85751552774933 0.45098146488818 39.098 > 4 5 K 0.14248447225067 0.28496894450134 0.45098146488818 39.098 > 5 6 K 0.85751552774933 0.14248447225067 0.95098146488818 39.098 > 6 *7 K 0.52596412939031 0.47403587060969 0.63701600493806 39.098 > 7 8 K 0.47403587060969 0.94807174121939 0.13701600493806 39.098 > 8 9 K 0.05192825878061 0.52596412939031 0.13701600493806 39.098 > 9 10 K 0.94807174121939 0.47403587060969 0.63701600493806 39.098 > 10 11 K 0.52596412939031 0.05192825878061 0.63701600493806 39.098 > 11 12 K 0.47403587060969 0.52596412939031 0.13701600493806 39.098 > 12 *13 Mn 0.33333333333333 0.66666666666667 0.75187132798359 54.938 > 13 14 Mn 0.66666666666667 0.33333333333333 0.25187132798359 54.938 > 14 *15 Te 0.33333333333333 0.66666666666667 0.44557580675439 127.600 > 15 16 Te 0.66666666666667 0.33333333333333 0.94557580675439 127.600 > 16 *17 Te 0.20338110886614 0.79661889113386 0.84568682526109 127.600 > 17 18 Te 0.79661889113386 0.59323778226772 0.34568682526109 127.600 > 18 19 Te 0.40676221773228 0.20338110886614 0.34568682526109 127.600 > 19 20 Te 0.59323778226772 0.79661889113386 0.84568682526109 127.600 > 20 21 Te 0.20338110886614 0.40676221773228 0.84568682526109 127.600 > 21 22 Te 0.79661889113386 0.20338110886614 0.34568682526109 127.600 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 16.591917960000000 Atomic positions (fractional): *1 K 0.14248447225067 0.85751552774933 0.22549073244409 39.098 > 1 2 K 0.14248447225067 0.85751552774933 0.72549073244409 39.098 > 1 3 K 0.85751552774933 0.71503105549866 0.47549073244409 39.098 > 2 4 K 0.85751552774933 0.71503105549866 0.97549073244409 39.098 > 2 5 K 0.28496894450134 0.14248447225067 0.47549073244409 39.098 > 3 6 K 0.28496894450134 0.14248447225067 0.97549073244409 39.098 > 3 7 K 0.71503105549866 0.85751552774933 0.22549073244409 39.098 > 4 8 K 0.71503105549866 0.85751552774933 0.72549073244409 39.098 > 4 9 K 0.14248447225067 0.28496894450134 0.22549073244409 39.098 > 5 10 K 0.14248447225067 0.28496894450134 0.72549073244409 39.098 > 5 11 K 0.85751552774933 0.14248447225067 0.47549073244409 39.098 > 6 12 K 0.85751552774933 0.14248447225067 0.97549073244409 39.098 > 6 *13 K 0.52596412939031 0.47403587060969 0.31850800246903 39.098 > 7 14 K 0.52596412939031 0.47403587060969 0.81850800246903 39.098 > 7 15 K 0.47403587060969 0.94807174121939 0.06850800246903 39.098 > 8 16 K 0.47403587060969 0.94807174121939 0.56850800246903 39.098 > 8 17 K 0.05192825878061 0.52596412939031 0.06850800246903 39.098 > 9 18 K 0.05192825878061 0.52596412939031 0.56850800246903 39.098 > 9 19 K 0.94807174121939 0.47403587060969 0.31850800246903 39.098 > 10 20 K 0.94807174121939 0.47403587060969 0.81850800246903 39.098 > 10 21 K 0.52596412939031 0.05192825878061 0.31850800246903 39.098 > 11 22 K 0.52596412939031 0.05192825878061 0.81850800246903 39.098 > 11 23 K 0.47403587060969 0.52596412939031 0.06850800246903 39.098 > 12 24 K 0.47403587060969 0.52596412939031 0.56850800246903 39.098 > 12 *25 Mn 0.33333333333333 0.66666666666667 0.37593566399180 54.938 > 13 26 Mn 0.33333333333333 0.66666666666667 0.87593566399180 54.938 > 13 27 Mn 0.66666666666667 0.33333333333333 0.12593566399180 54.938 > 14 28 Mn 0.66666666666667 0.33333333333333 0.62593566399180 54.938 > 14 *29 Te 0.33333333333333 0.66666666666667 0.22278790337720 127.600 > 15 30 Te 0.33333333333333 0.66666666666667 0.72278790337720 127.600 > 15 31 Te 0.66666666666667 0.33333333333333 0.47278790337720 127.600 > 16 32 Te 0.66666666666667 0.33333333333333 0.97278790337720 127.600 > 16 *33 Te 0.20338110886614 0.79661889113386 0.42284341263055 127.600 > 17 34 Te 0.20338110886614 0.79661889113386 0.92284341263055 127.600 > 17 35 Te 0.79661889113386 0.59323778226772 0.17284341263055 127.600 > 18 36 Te 0.79661889113386 0.59323778226772 0.67284341263055 127.600 > 18 37 Te 0.40676221773228 0.20338110886614 0.17284341263055 127.600 > 19 38 Te 0.40676221773228 0.20338110886614 0.67284341263055 127.600 > 19 39 Te 0.59323778226772 0.79661889113386 0.42284341263055 127.600 > 20 40 Te 0.59323778226772 0.79661889113386 0.92284341263055 127.600 > 20 41 Te 0.20338110886614 0.40676221773228 0.42284341263055 127.600 > 21 42 Te 0.20338110886614 0.40676221773228 0.92284341263055 127.600 > 21 43 Te 0.79661889113386 0.20338110886614 0.17284341263055 127.600 > 22 44 Te 0.79661889113386 0.20338110886614 0.67284341263055 127.600 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 152.1496666 0.0000000 0.0000000 0.0000000 152.1496666 0.0000000 0.0000000 0.0000000 251.1201371 -------------------------- Born effective charges -------------------------- 1 K 1.0004638 0.6322403 -0.1189624 0.6322403 1.7305120 0.0686830 0.3327174 -0.1920945 1.1728434 2 K 2.0955362 0.0000000 -0.0000000 -0.0000000 0.6354397 0.1373660 0.0000000 -0.3841890 1.1728434 3 K 1.0004638 -0.6322403 -0.1189624 -0.6322403 1.7305120 -0.0686830 0.3327174 0.1920945 1.1728434 4 K 1.0004638 -0.6322403 0.1189624 -0.6322403 1.7305120 0.0686830 -0.3327174 -0.1920945 1.1728434 5 K 2.0955362 0.0000000 0.0000000 -0.0000000 0.6354397 -0.1373660 0.0000000 0.3841890 1.1728434 6 K 1.0004638 0.6322403 0.1189624 0.6322403 1.7305120 -0.0686830 -0.3327174 0.1920945 1.1728434 7 K 0.6504083 -0.5749123 -0.1845561 -0.5749123 -0.0134433 0.1065535 0.3636747 -0.2099677 1.1423958 8 K -0.3453691 -0.0000000 -0.0000000 -0.0000000 0.9823341 0.2131070 0.0000000 -0.4199354 1.1423958 9 K 0.6504083 0.5749123 -0.1845561 0.5749123 -0.0134433 -0.1065535 0.3636747 0.2099677 1.1423958 10 K 0.6504083 0.5749123 0.1845561 0.5749123 -0.0134433 0.1065535 -0.3636747 -0.2099677 1.1423958 11 K -0.3453691 -0.0000000 0.0000000 -0.0000000 0.9823341 -0.2131070 0.0000000 0.4199354 1.1423958 12 K 0.6504083 -0.5749123 0.1845561 -0.5749123 -0.0134433 -0.1065535 -0.3636747 0.2099677 1.1423958 13 Mn -1.1061967 0.0000000 0.0000000 -0.0000000 -1.1061967 0.0000000 0.0000000 0.0000000 0.2918548 14 Mn -1.1061967 0.0000000 0.0000000 -0.0000000 -1.1061967 0.0000000 0.0000000 0.0000000 0.2918548 15 Te -0.1359785 0.0000000 0.0000000 -0.0000000 -0.1359785 0.0000000 0.0000000 0.0000000 -2.0353101 16 Te -0.1359785 0.0000000 0.0000000 -0.0000000 -0.1359785 0.0000000 0.0000000 0.0000000 -2.0353101 17 Te -1.5477609 0.4812484 1.7845574 0.4812484 -0.9920631 -1.0303147 0.1043538 -0.0602487 -1.7340874 18 Te -0.7142143 0.0000000 0.0000000 -0.0000000 -1.8256098 -2.0606294 0.0000000 -0.1204974 -1.7340874 19 Te -1.5477609 -0.4812484 1.7845574 -0.4812484 -0.9920631 1.0303147 0.1043538 0.0602487 -1.7340874 20 Te -1.5477609 -0.4812484 -1.7845574 -0.4812484 -0.9920631 -1.0303147 -0.1043538 -0.0602487 -1.7340874 21 Te -0.7142143 0.0000000 -0.0000000 -0.0000000 -1.8256098 2.0606294 0.0000000 0.1204974 -1.7340874 22 Te -1.5477609 0.4812484 -1.7845574 0.4812484 -0.9920631 1.0303147 -0.1043538 0.0602487 -1.7340874 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.139 Solver_block: 200 / 240 - Time: 0.136 Solver_block: 240 / 240 - Time: 0.060 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.340 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), 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 04:14:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:14:54]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 8.295958980000000 Atomic positions (fractional): 1 K 0.14248447225067 0.85751552774933 0.45098146488818 39.098 2 K 0.85751552774933 0.71503105549866 0.95098146488818 39.098 3 K 0.28496894450134 0.14248447225067 0.95098146488818 39.098 4 K 0.71503105549866 0.85751552774933 0.45098146488818 39.098 5 K 0.14248447225067 0.28496894450134 0.45098146488818 39.098 6 K 0.85751552774933 0.14248447225067 0.95098146488818 39.098 7 K 0.52596412939031 0.47403587060969 0.63701600493806 39.098 8 K 0.47403587060969 0.94807174121939 0.13701600493806 39.098 9 K 0.05192825878061 0.52596412939031 0.13701600493806 39.098 10 K 0.94807174121939 0.47403587060969 0.63701600493806 39.098 11 K 0.52596412939031 0.05192825878061 0.63701600493806 39.098 12 K 0.47403587060969 0.52596412939031 0.13701600493806 39.098 13 Mn 0.33333333333333 0.66666666666667 0.75187132798359 54.938 14 Mn 0.66666666666667 0.33333333333333 0.25187132798359 54.938 15 Te 0.33333333333333 0.66666666666667 0.44557580675439 127.600 16 Te 0.66666666666667 0.33333333333333 0.94557580675439 127.600 17 Te 0.20338110886614 0.79661889113386 0.84568682526109 127.600 18 Te 0.79661889113386 0.59323778226772 0.34568682526109 127.600 19 Te 0.40676221773228 0.20338110886614 0.34568682526109 127.600 20 Te 0.59323778226772 0.79661889113386 0.84568682526109 127.600 21 Te 0.20338110886614 0.40676221773228 0.84568682526109 127.600 22 Te 0.79661889113386 0.20338110886614 0.34568682526109 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 16.591917960000000 Atomic positions (fractional): 1 K 0.14248447225067 0.85751552774933 0.22549073244409 39.098 > 1 2 K 0.14248447225067 0.85751552774933 0.72549073244409 39.098 > 1 3 K 0.85751552774933 0.71503105549866 0.47549073244409 39.098 > 3 4 K 0.85751552774933 0.71503105549866 0.97549073244409 39.098 > 3 5 K 0.28496894450134 0.14248447225067 0.47549073244409 39.098 > 5 6 K 0.28496894450134 0.14248447225067 0.97549073244409 39.098 > 5 7 K 0.71503105549866 0.85751552774933 0.22549073244409 39.098 > 7 8 K 0.71503105549866 0.85751552774933 0.72549073244409 39.098 > 7 9 K 0.14248447225067 0.28496894450134 0.22549073244409 39.098 > 9 10 K 0.14248447225067 0.28496894450134 0.72549073244409 39.098 > 9 11 K 0.85751552774933 0.14248447225067 0.47549073244409 39.098 > 11 12 K 0.85751552774933 0.14248447225067 0.97549073244409 39.098 > 11 13 K 0.52596412939031 0.47403587060969 0.31850800246903 39.098 > 13 14 K 0.52596412939031 0.47403587060969 0.81850800246903 39.098 > 13 15 K 0.47403587060969 0.94807174121939 0.06850800246903 39.098 > 15 16 K 0.47403587060969 0.94807174121939 0.56850800246903 39.098 > 15 17 K 0.05192825878061 0.52596412939031 0.06850800246903 39.098 > 17 18 K 0.05192825878061 0.52596412939031 0.56850800246903 39.098 > 17 19 K 0.94807174121939 0.47403587060969 0.31850800246903 39.098 > 19 20 K 0.94807174121939 0.47403587060969 0.81850800246903 39.098 > 19 21 K 0.52596412939031 0.05192825878061 0.31850800246903 39.098 > 21 22 K 0.52596412939031 0.05192825878061 0.81850800246903 39.098 > 21 23 K 0.47403587060969 0.52596412939031 0.06850800246903 39.098 > 23 24 K 0.47403587060969 0.52596412939031 0.56850800246903 39.098 > 23 25 Mn 0.33333333333333 0.66666666666667 0.37593566399180 54.938 > 25 26 Mn 0.33333333333333 0.66666666666667 0.87593566399180 54.938 > 25 27 Mn 0.66666666666667 0.33333333333333 0.12593566399180 54.938 > 27 28 Mn 0.66666666666667 0.33333333333333 0.62593566399180 54.938 > 27 29 Te 0.33333333333333 0.66666666666667 0.22278790337720 127.600 > 29 30 Te 0.33333333333333 0.66666666666667 0.72278790337720 127.600 > 29 31 Te 0.66666666666667 0.33333333333333 0.47278790337720 127.600 > 31 32 Te 0.66666666666667 0.33333333333333 0.97278790337720 127.600 > 31 33 Te 0.20338110886614 0.79661889113386 0.42284341263055 127.600 > 33 34 Te 0.20338110886614 0.79661889113386 0.92284341263055 127.600 > 33 35 Te 0.79661889113386 0.59323778226772 0.17284341263055 127.600 > 35 36 Te 0.79661889113386 0.59323778226772 0.67284341263055 127.600 > 35 37 Te 0.40676221773228 0.20338110886614 0.17284341263055 127.600 > 37 38 Te 0.40676221773228 0.20338110886614 0.67284341263055 127.600 > 37 39 Te 0.59323778226772 0.79661889113386 0.42284341263055 127.600 > 39 40 Te 0.59323778226772 0.79661889113386 0.92284341263055 127.600 > 39 41 Te 0.20338110886614 0.40676221773228 0.42284341263055 127.600 > 41 42 Te 0.20338110886614 0.40676221773228 0.92284341263055 127.600 > 41 43 Te 0.79661889113386 0.20338110886614 0.17284341263055 127.600 > 43 44 Te 0.79661889113386 0.20338110886614 0.67284341263055 127.600 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 152.1496666 0.0000000 0.0000000 0.0000000 152.1496666 0.0000000 0.0000000 0.0000000 251.1201371 -------------------------- Born effective charges -------------------------- 1 K 1.0004638 0.6322403 -0.1189624 0.6322403 1.7305120 0.0686830 0.3327174 -0.1920945 1.1728434 2 K 2.0955362 0.0000000 -0.0000000 -0.0000000 0.6354397 0.1373660 0.0000000 -0.3841890 1.1728434 3 K 1.0004638 -0.6322403 -0.1189624 -0.6322403 1.7305120 -0.0686830 0.3327174 0.1920945 1.1728434 4 K 1.0004638 -0.6322403 0.1189624 -0.6322403 1.7305120 0.0686830 -0.3327174 -0.1920945 1.1728434 5 K 2.0955362 0.0000000 0.0000000 -0.0000000 0.6354397 -0.1373660 0.0000000 0.3841890 1.1728434 6 K 1.0004638 0.6322403 0.1189624 0.6322403 1.7305120 -0.0686830 -0.3327174 0.1920945 1.1728434 7 K 0.6504083 -0.5749123 -0.1845561 -0.5749123 -0.0134433 0.1065535 0.3636747 -0.2099677 1.1423958 8 K -0.3453691 -0.0000000 -0.0000000 -0.0000000 0.9823341 0.2131070 0.0000000 -0.4199354 1.1423958 9 K 0.6504083 0.5749123 -0.1845561 0.5749123 -0.0134433 -0.1065535 0.3636747 0.2099677 1.1423958 10 K 0.6504083 0.5749123 0.1845561 0.5749123 -0.0134433 0.1065535 -0.3636747 -0.2099677 1.1423958 11 K -0.3453691 -0.0000000 0.0000000 -0.0000000 0.9823341 -0.2131070 0.0000000 0.4199354 1.1423958 12 K 0.6504083 -0.5749123 0.1845561 -0.5749123 -0.0134433 -0.1065535 -0.3636747 0.2099677 1.1423958 13 Mn -1.1061967 0.0000000 0.0000000 -0.0000000 -1.1061967 0.0000000 0.0000000 0.0000000 0.2918548 14 Mn -1.1061967 0.0000000 0.0000000 -0.0000000 -1.1061967 0.0000000 0.0000000 0.0000000 0.2918548 15 Te -0.1359785 0.0000000 0.0000000 -0.0000000 -0.1359785 0.0000000 0.0000000 0.0000000 -2.0353101 16 Te -0.1359785 0.0000000 0.0000000 -0.0000000 -0.1359785 0.0000000 0.0000000 0.0000000 -2.0353101 17 Te -1.5477609 0.4812484 1.7845574 0.4812484 -0.9920631 -1.0303147 0.1043538 -0.0602487 -1.7340874 18 Te -0.7142143 0.0000000 0.0000000 -0.0000000 -1.8256098 -2.0606294 0.0000000 -0.1204974 -1.7340874 19 Te -1.5477609 -0.4812484 1.7845574 -0.4812484 -0.9920631 1.0303147 0.1043538 0.0602487 -1.7340874 20 Te -1.5477609 -0.4812484 -1.7845574 -0.4812484 -0.9920631 -1.0303147 -0.1043538 -0.0602487 -1.7340874 21 Te -0.7142143 0.0000000 -0.0000000 -0.0000000 -1.8256098 2.0606294 0.0000000 0.1204974 -1.7340874 22 Te -1.5477609 0.4812484 -1.7845574 0.4812484 -0.9920631 1.0303147 -0.1043538 0.0602487 -1.7340874 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0000 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: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 04:14:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:14:58]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 8.295958980000000 Atomic positions (fractional): 1 K 0.14248447225067 0.85751552774933 0.45098146488818 39.098 2 K 0.85751552774933 0.71503105549866 0.95098146488818 39.098 3 K 0.28496894450134 0.14248447225067 0.95098146488818 39.098 4 K 0.71503105549866 0.85751552774933 0.45098146488818 39.098 5 K 0.14248447225067 0.28496894450134 0.45098146488818 39.098 6 K 0.85751552774933 0.14248447225067 0.95098146488818 39.098 7 K 0.52596412939031 0.47403587060969 0.63701600493806 39.098 8 K 0.47403587060969 0.94807174121939 0.13701600493806 39.098 9 K 0.05192825878061 0.52596412939031 0.13701600493806 39.098 10 K 0.94807174121939 0.47403587060969 0.63701600493806 39.098 11 K 0.52596412939031 0.05192825878061 0.63701600493806 39.098 12 K 0.47403587060969 0.52596412939031 0.13701600493806 39.098 13 Mn 0.33333333333333 0.66666666666667 0.75187132798359 54.938 14 Mn 0.66666666666667 0.33333333333333 0.25187132798359 54.938 15 Te 0.33333333333333 0.66666666666667 0.44557580675439 127.600 16 Te 0.66666666666667 0.33333333333333 0.94557580675439 127.600 17 Te 0.20338110886614 0.79661889113386 0.84568682526109 127.600 18 Te 0.79661889113386 0.59323778226772 0.34568682526109 127.600 19 Te 0.40676221773228 0.20338110886614 0.34568682526109 127.600 20 Te 0.59323778226772 0.79661889113386 0.84568682526109 127.600 21 Te 0.20338110886614 0.40676221773228 0.84568682526109 127.600 22 Te 0.79661889113386 0.20338110886614 0.34568682526109 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.737781533299302 0.000000000000000 0.000000000000000 b -5.368890766649651 9.299191588124616 0.000000000000000 c 0.000000000000000 0.000000000000000 16.591917960000000 Atomic positions (fractional): 1 K 0.14248447225067 0.85751552774933 0.22549073244409 39.098 > 1 2 K 0.14248447225067 0.85751552774933 0.72549073244409 39.098 > 1 3 K 0.85751552774933 0.71503105549866 0.47549073244409 39.098 > 3 4 K 0.85751552774933 0.71503105549866 0.97549073244409 39.098 > 3 5 K 0.28496894450134 0.14248447225067 0.47549073244409 39.098 > 5 6 K 0.28496894450134 0.14248447225067 0.97549073244409 39.098 > 5 7 K 0.71503105549866 0.85751552774933 0.22549073244409 39.098 > 7 8 K 0.71503105549866 0.85751552774933 0.72549073244409 39.098 > 7 9 K 0.14248447225067 0.28496894450134 0.22549073244409 39.098 > 9 10 K 0.14248447225067 0.28496894450134 0.72549073244409 39.098 > 9 11 K 0.85751552774933 0.14248447225067 0.47549073244409 39.098 > 11 12 K 0.85751552774933 0.14248447225067 0.97549073244409 39.098 > 11 13 K 0.52596412939031 0.47403587060969 0.31850800246903 39.098 > 13 14 K 0.52596412939031 0.47403587060969 0.81850800246903 39.098 > 13 15 K 0.47403587060969 0.94807174121939 0.06850800246903 39.098 > 15 16 K 0.47403587060969 0.94807174121939 0.56850800246903 39.098 > 15 17 K 0.05192825878061 0.52596412939031 0.06850800246903 39.098 > 17 18 K 0.05192825878061 0.52596412939031 0.56850800246903 39.098 > 17 19 K 0.94807174121939 0.47403587060969 0.31850800246903 39.098 > 19 20 K 0.94807174121939 0.47403587060969 0.81850800246903 39.098 > 19 21 K 0.52596412939031 0.05192825878061 0.31850800246903 39.098 > 21 22 K 0.52596412939031 0.05192825878061 0.81850800246903 39.098 > 21 23 K 0.47403587060969 0.52596412939031 0.06850800246903 39.098 > 23 24 K 0.47403587060969 0.52596412939031 0.56850800246903 39.098 > 23 25 Mn 0.33333333333333 0.66666666666667 0.37593566399180 54.938 > 25 26 Mn 0.33333333333333 0.66666666666667 0.87593566399180 54.938 > 25 27 Mn 0.66666666666667 0.33333333333333 0.12593566399180 54.938 > 27 28 Mn 0.66666666666667 0.33333333333333 0.62593566399180 54.938 > 27 29 Te 0.33333333333333 0.66666666666667 0.22278790337720 127.600 > 29 30 Te 0.33333333333333 0.66666666666667 0.72278790337720 127.600 > 29 31 Te 0.66666666666667 0.33333333333333 0.47278790337720 127.600 > 31 32 Te 0.66666666666667 0.33333333333333 0.97278790337720 127.600 > 31 33 Te 0.20338110886614 0.79661889113386 0.42284341263055 127.600 > 33 34 Te 0.20338110886614 0.79661889113386 0.92284341263055 127.600 > 33 35 Te 0.79661889113386 0.59323778226772 0.17284341263055 127.600 > 35 36 Te 0.79661889113386 0.59323778226772 0.67284341263055 127.600 > 35 37 Te 0.40676221773228 0.20338110886614 0.17284341263055 127.600 > 37 38 Te 0.40676221773228 0.20338110886614 0.67284341263055 127.600 > 37 39 Te 0.59323778226772 0.79661889113386 0.42284341263055 127.600 > 39 40 Te 0.59323778226772 0.79661889113386 0.92284341263055 127.600 > 39 41 Te 0.20338110886614 0.40676221773228 0.42284341263055 127.600 > 41 42 Te 0.20338110886614 0.40676221773228 0.92284341263055 127.600 > 41 43 Te 0.79661889113386 0.20338110886614 0.17284341263055 127.600 > 43 44 Te 0.79661889113386 0.20338110886614 0.67284341263055 127.600 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 152.1496666 0.0000000 0.0000000 0.0000000 152.1496666 0.0000000 0.0000000 0.0000000 251.1201371 -------------------------- Born effective charges -------------------------- 1 K 1.0004638 0.6322403 -0.1189624 0.6322403 1.7305120 0.0686830 0.3327174 -0.1920945 1.1728434 2 K 2.0955362 0.0000000 -0.0000000 -0.0000000 0.6354397 0.1373660 0.0000000 -0.3841890 1.1728434 3 K 1.0004638 -0.6322403 -0.1189624 -0.6322403 1.7305120 -0.0686830 0.3327174 0.1920945 1.1728434 4 K 1.0004638 -0.6322403 0.1189624 -0.6322403 1.7305120 0.0686830 -0.3327174 -0.1920945 1.1728434 5 K 2.0955362 0.0000000 0.0000000 -0.0000000 0.6354397 -0.1373660 0.0000000 0.3841890 1.1728434 6 K 1.0004638 0.6322403 0.1189624 0.6322403 1.7305120 -0.0686830 -0.3327174 0.1920945 1.1728434 7 K 0.6504083 -0.5749123 -0.1845561 -0.5749123 -0.0134433 0.1065535 0.3636747 -0.2099677 1.1423958 8 K -0.3453691 -0.0000000 -0.0000000 -0.0000000 0.9823341 0.2131070 0.0000000 -0.4199354 1.1423958 9 K 0.6504083 0.5749123 -0.1845561 0.5749123 -0.0134433 -0.1065535 0.3636747 0.2099677 1.1423958 10 K 0.6504083 0.5749123 0.1845561 0.5749123 -0.0134433 0.1065535 -0.3636747 -0.2099677 1.1423958 11 K -0.3453691 -0.0000000 0.0000000 -0.0000000 0.9823341 -0.2131070 0.0000000 0.4199354 1.1423958 12 K 0.6504083 -0.5749123 0.1845561 -0.5749123 -0.0134433 -0.1065535 -0.3636747 0.2099677 1.1423958 13 Mn -1.1061967 0.0000000 0.0000000 -0.0000000 -1.1061967 0.0000000 0.0000000 0.0000000 0.2918548 14 Mn -1.1061967 0.0000000 0.0000000 -0.0000000 -1.1061967 0.0000000 0.0000000 0.0000000 0.2918548 15 Te -0.1359785 0.0000000 0.0000000 -0.0000000 -0.1359785 0.0000000 0.0000000 0.0000000 -2.0353101 16 Te -0.1359785 0.0000000 0.0000000 -0.0000000 -0.1359785 0.0000000 0.0000000 0.0000000 -2.0353101 17 Te -1.5477609 0.4812484 1.7845574 0.4812484 -0.9920631 -1.0303147 0.1043538 -0.0602487 -1.7340874 18 Te -0.7142143 0.0000000 0.0000000 -0.0000000 -1.8256098 -2.0606294 0.0000000 -0.1204974 -1.7340874 19 Te -1.5477609 -0.4812484 1.7845574 -0.4812484 -0.9920631 1.0303147 0.1043538 0.0602487 -1.7340874 20 Te -1.5477609 -0.4812484 -1.7845574 -0.4812484 -0.9920631 -1.0303147 -0.1043538 -0.0602487 -1.7340874 21 Te -0.7142143 0.0000000 -0.0000000 -0.0000000 -1.8256098 2.0606294 0.0000000 0.1204974 -1.7340874 22 Te -1.5477609 0.4812484 -1.7845574 0.4812484 -0.9920631 1.0303147 -0.1043538 0.0602487 -1.7340874 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) 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 6 ] 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: 0.44, Number of G-points: 283, Lambda: 0.63 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= 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 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: 20 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 1.210 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 -0.000 0.000) 0.000 1.411 ( 0.000 -0.000 -0.000) 0.000 1.411 ( 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 1.603 ( 0.000 0.000 -0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.690 ( -0.000 0.000 -0.000) 0.000 1.690 ( 0.000 -0.000 0.000) 0.000 1.690 ( -0.000 0.000 0.000) 0.000 1.748 ( -0.000 -0.000 -0.000) 0.000 1.986 ( -0.000 -0.000 -0.000) 0.000 1.986 ( -0.000 0.000 -0.000) 0.000 1.990 ( 0.000 -0.000 -0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 -0.000 -0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 -0.000) 0.000 2.317 ( 0.000 -0.000 0.000) 0.000 2.354 ( 0.000 -0.000 0.000) 0.000 2.391 ( 0.000 0.000 -0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 -0.000) 0.000 2.576 ( 0.000 0.000 -0.000) 0.000 2.576 ( 0.000 -0.000 -0.000) 0.000 2.673 ( -0.000 0.000 -0.000) 0.000 2.673 ( -0.000 -0.000 -0.000) 0.000 2.695 ( -0.000 -0.000 -0.000) 0.000 2.725 ( 0.000 0.000 -0.000) 0.000 2.851 ( 0.000 -0.000 0.000) 0.000 2.851 ( 0.000 0.000 -0.000) 0.000 2.940 ( 0.000 -0.000 -0.000) 0.000 2.947 ( 0.000 0.000 -0.000) 0.000 2.972 ( 0.000 0.000 -0.000) 0.000 3.145 ( -0.000 0.000 -0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.169 ( -0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 -0.000) 0.000 3.369 ( -0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 -0.000) 0.000 3.437 ( 0.000 0.000 -0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.670 ( -0.000 0.000 -0.000) 0.000 3.675 ( 0.000 0.000 -0.000) 0.000 3.675 ( 0.000 -0.000 0.000) 0.000 3.727 ( -0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 -0.000 -0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.869 ( -0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 -0.000 0.000) 0.000 4.083 ( 0.000 0.000 -0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 -0.000) 0.000 6.990 ( 0.000 -0.000 0.000) 0.000 6.990 ( 0.000 -0.000 -0.000) 0.000 7.017 ( -0.000 0.000 0.000) 0.000 7.017 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= 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 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 12.472 7.200 0.000) 14.401 0.370 ( 14.294 8.252 0.000) 16.505 0.658 ( 24.936 14.397 0.000) 28.794 1.146 ( -4.574 -2.641 0.000) 5.282 1.153 ( -5.209 -3.007 0.000) 6.015 1.267 ( 4.105 2.370 0.000) 4.740 1.410 ( -0.232 -0.134 0.000) 0.268 1.442 ( 1.101 0.636 0.000) 1.272 1.462 ( 0.442 0.255 0.000) 0.510 1.489 ( 3.609 2.084 0.000) 4.167 1.573 ( -4.505 -2.601 0.000) 5.202 1.651 ( 0.556 0.321 0.000) 0.642 1.663 ( 0.658 0.380 0.000) 0.760 1.689 ( 1.682 0.971 0.000) 1.943 1.753 ( 1.450 0.837 0.000) 1.674 1.856 ( 5.238 3.024 0.000) 6.048 1.973 ( -1.071 -0.618 0.000) 1.237 1.981 ( -0.346 -0.199 0.000) 0.399 1.991 ( -0.661 -0.382 0.000) 0.763 2.020 ( -1.232 -0.711 0.000) 1.423 2.111 ( 0.534 0.308 0.000) 0.616 2.131 ( 1.343 0.776 0.000) 1.551 2.253 ( -4.998 -2.886 0.000) 5.772 2.300 ( -3.046 -1.758 0.000) 3.517 2.327 ( 0.540 0.312 0.000) 0.624 2.367 ( -2.506 -1.447 0.000) 2.894 2.370 ( -1.711 -0.988 0.000) 1.976 2.383 ( -1.474 -0.851 0.000) 1.702 2.515 ( -3.119 -1.801 0.000) 3.602 2.545 ( -1.791 -1.034 0.000) 2.068 2.614 ( -2.052 -1.184 0.000) 2.369 2.638 ( -2.430 -1.403 0.000) 2.806 2.763 ( 2.088 1.205 0.000) 2.411 2.816 ( 5.807 3.353 0.000) 6.706 2.874 ( 1.536 0.887 0.000) 1.774 2.899 ( 1.650 0.953 0.000) 1.905 2.936 ( -0.090 -0.052 0.000) 0.104 2.968 ( -0.114 -0.066 0.000) 0.132 2.978 ( 3.784 2.185 0.000) 4.369 3.113 ( -0.413 -0.238 0.000) 0.477 3.122 ( -0.527 -0.304 0.000) 0.609 3.241 ( 2.118 1.223 0.000) 2.446 3.262 ( 5.078 2.932 0.000) 5.864 3.325 ( -3.533 -2.040 0.000) 4.079 3.348 ( -1.058 -0.611 0.000) 1.222 3.411 ( -3.597 -2.077 0.000) 4.154 3.432 ( -4.233 -2.444 0.000) 4.888 3.508 ( -0.340 -0.196 0.000) 0.393 3.511 ( -6.461 -3.730 0.000) 7.461 3.652 ( -0.785 -0.453 0.000) 0.907 3.691 ( -2.446 -1.412 0.000) 2.825 3.730 ( -0.709 -0.410 0.000) 0.819 3.774 ( 1.601 0.924 0.000) 1.848 3.868 ( 0.921 0.532 0.000) 1.063 3.878 ( 3.351 1.934 0.000) 3.869 3.898 ( 1.969 1.137 0.000) 2.273 4.048 ( 1.650 0.953 0.000) 1.905 4.060 ( -0.806 -0.465 0.000) 0.930 4.086 ( 0.383 0.221 0.000) 0.442 4.094 ( 0.716 0.413 0.000) 0.827 6.826 ( 0.388 0.224 0.000) 0.448 6.876 ( -0.383 -0.221 0.000) 0.442 6.992 ( 0.151 0.087 0.000) 0.175 6.993 ( 0.210 0.121 0.000) 0.242 7.015 ( -0.183 -0.106 0.000) 0.211 7.015 ( -0.146 -0.084 0.000) 0.169 ======================= Grid point 2 (3/20) ======================= 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 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 8.796 5.079 0.000) 10.157 0.686 ( 10.117 5.841 0.000) 11.682 0.985 ( -6.610 -3.816 0.000) 7.632 1.006 ( -6.147 -3.549 0.000) 7.098 1.185 ( 15.204 8.778 0.000) 17.556 1.363 ( 1.739 1.004 0.000) 2.008 1.401 ( -0.312 -0.180 0.000) 0.360 1.423 ( -2.358 -1.361 0.000) 2.722 1.464 ( 1.132 0.654 0.000) 1.307 1.546 ( 1.789 1.033 0.000) 2.066 1.586 ( 2.886 1.666 0.000) 3.333 1.603 ( -2.432 -1.404 0.000) 2.808 1.701 ( 1.326 0.765 0.000) 1.531 1.737 ( -2.534 -1.463 0.000) 2.926 1.792 ( 4.013 2.317 0.000) 4.634 1.929 ( -2.247 -1.297 0.000) 2.594 1.958 ( -0.944 -0.545 0.000) 1.090 1.966 ( 2.981 1.721 0.000) 3.442 1.972 ( -1.731 -0.999 0.000) 1.998 1.993 ( -0.130 -0.075 0.000) 0.150 2.108 ( -2.109 -1.217 0.000) 2.435 2.124 ( 0.413 0.238 0.000) 0.476 2.191 ( 0.272 0.157 0.000) 0.315 2.225 ( -2.506 -1.447 0.000) 2.893 2.296 ( -1.840 -1.062 0.000) 2.124 2.323 ( -1.574 -0.909 0.000) 1.818 2.323 ( -1.646 -0.951 0.000) 1.901 2.342 ( -0.390 -0.225 0.000) 0.450 2.464 ( -0.849 -0.490 0.000) 0.981 2.513 ( -0.590 -0.341 0.000) 0.681 2.584 ( -1.434 -0.828 0.000) 1.656 2.590 ( -0.239 -0.138 0.000) 0.276 2.812 ( 1.951 1.126 0.000) 2.253 2.897 ( 1.033 0.596 0.000) 1.193 2.917 ( 0.292 0.169 0.000) 0.337 2.946 ( 0.520 0.300 0.000) 0.601 2.946 ( -1.445 -0.834 0.000) 1.669 2.998 ( 7.420 4.284 0.000) 8.568 3.080 ( 2.131 1.231 0.000) 2.461 3.114 ( -0.213 -0.123 0.000) 0.246 3.134 ( 1.794 1.036 0.000) 2.072 3.191 ( -6.767 -3.907 0.000) 7.813 3.194 ( -3.018 -1.742 0.000) 3.485 3.291 ( -1.915 -1.105 0.000) 2.211 3.349 ( -2.356 -1.360 0.000) 2.721 3.352 ( -0.501 -0.289 0.000) 0.578 3.419 ( 2.402 1.387 0.000) 2.773 3.422 ( 1.693 0.978 0.000) 1.955 3.526 ( 1.140 0.658 0.000) 1.316 3.611 ( -3.199 -1.847 0.000) 3.694 3.613 ( -2.188 -1.263 0.000) 2.527 3.711 ( -0.442 -0.255 0.000) 0.511 3.794 ( 0.358 0.207 0.000) 0.414 3.888 ( 0.533 0.308 0.000) 0.615 3.927 ( 0.477 0.276 0.000) 0.551 3.965 ( 3.033 1.751 0.000) 3.503 4.028 ( -1.750 -1.011 0.000) 2.021 4.066 ( 0.040 0.023 0.000) 0.047 4.109 ( 0.358 0.207 0.000) 0.413 4.115 ( 1.112 0.642 0.000) 1.284 6.838 ( 0.448 0.259 0.000) 0.518 6.864 ( -0.445 -0.257 0.000) 0.514 6.996 ( 0.144 0.083 0.000) 0.166 6.999 ( 0.288 0.166 0.000) 0.332 7.009 ( -0.271 -0.156 0.000) 0.313 7.011 ( -0.141 -0.081 0.000) 0.163 ======================= Grid point 6 (4/20) ======================= 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 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 6.505 11.268 0.000) 13.011 0.637 ( 7.995 13.848 0.000) 15.991 0.993 ( 3.315 5.741 0.000) 6.629 1.034 ( -4.351 -7.536 0.000) 8.702 1.145 ( 5.552 9.616 0.000) 11.104 1.275 ( -1.784 -3.090 0.000) 3.568 1.405 ( -0.631 -1.092 0.000) 1.261 1.457 ( 0.835 1.445 0.000) 1.669 1.486 ( 0.773 1.339 0.000) 1.546 1.514 ( 1.251 2.167 0.000) 2.502 1.600 ( 1.774 3.072 0.000) 3.547 1.620 ( -0.106 -0.184 0.000) 0.213 1.694 ( 0.155 0.269 0.000) 0.311 1.697 ( 0.361 0.626 0.000) 0.722 1.809 ( 1.702 2.948 0.000) 3.404 1.932 ( 0.519 0.899 0.000) 1.038 1.941 ( 0.092 0.160 0.000) 0.184 1.971 ( -0.283 -0.490 0.000) 0.565 1.986 ( -0.859 -1.487 0.000) 1.717 1.998 ( 0.101 0.175 0.000) 0.202 2.119 ( -0.362 -0.626 0.000) 0.723 2.148 ( 0.062 0.108 0.000) 0.125 2.184 ( -2.633 -4.560 0.000) 5.266 2.196 ( -1.387 -2.403 0.000) 2.774 2.295 ( -2.192 -3.796 0.000) 4.384 2.329 ( -1.727 -2.990 0.000) 3.453 2.346 ( -1.325 -2.295 0.000) 2.650 2.375 ( 1.121 1.941 0.000) 2.242 2.479 ( -0.924 -1.601 0.000) 1.848 2.499 ( -1.019 -1.765 0.000) 2.038 2.592 ( -0.263 -0.455 0.000) 0.525 2.620 ( -0.592 -1.026 0.000) 1.185 2.781 ( 1.051 1.821 0.000) 2.102 2.869 ( 0.170 0.294 0.000) 0.339 2.901 ( -0.340 -0.588 0.000) 0.679 2.943 ( 3.680 6.374 0.000) 7.360 2.949 ( -0.961 -1.665 0.000) 1.923 3.016 ( 2.253 3.902 0.000) 4.505 3.044 ( 2.368 4.102 0.000) 4.736 3.057 ( -0.711 -1.231 0.000) 1.422 3.161 ( -1.276 -2.210 0.000) 2.551 3.232 ( -1.068 -1.850 0.000) 2.136 3.262 ( 0.054 0.094 0.000) 0.109 3.321 ( 0.291 0.504 0.000) 0.582 3.332 ( 0.036 0.063 0.000) 0.073 3.377 ( -1.488 -2.578 0.000) 2.977 3.381 ( -1.715 -2.971 0.000) 3.431 3.431 ( -0.207 -0.359 0.000) 0.414 3.489 ( -0.304 -0.526 0.000) 0.607 3.599 ( -1.571 -2.721 0.000) 3.141 3.617 ( -2.744 -4.752 0.000) 5.487 3.726 ( 0.003 0.005 0.000) 0.006 3.858 ( 1.740 3.013 0.000) 3.479 3.867 ( 0.826 1.431 0.000) 1.652 3.918 ( 0.339 0.587 0.000) 0.677 3.929 ( 1.151 1.993 0.000) 2.302 4.041 ( -0.407 -0.704 0.000) 0.813 4.062 ( -0.877 -1.519 0.000) 1.755 4.100 ( 1.147 1.987 0.000) 2.295 4.115 ( 0.535 0.926 0.000) 1.070 6.835 ( 0.322 0.557 0.000) 0.644 6.867 ( -0.319 -0.553 0.000) 0.638 6.995 ( 0.130 0.225 0.000) 0.260 6.997 ( 0.162 0.280 0.000) 0.323 7.011 ( -0.154 -0.266 0.000) 0.307 7.012 ( -0.121 -0.209 0.000) 0.241 ======================= Grid point 7 (5/20) ======================= 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 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -2.890 5.005 0.000) 5.780 0.871 ( -4.886 8.463 0.000) 9.772 0.878 ( 2.339 -4.052 0.000) 4.678 0.960 ( 0.197 -0.341 0.000) 0.394 1.200 ( 5.259 -9.109 0.000) 10.518 1.352 ( -1.752 3.034 0.000) 3.504 1.396 ( 0.079 -0.137 0.000) 0.158 1.472 ( -1.004 1.739 0.000) 2.008 1.509 ( -0.843 1.459 0.000) 1.685 1.563 ( -1.299 2.250 0.000) 2.598 1.622 ( -1.052 1.822 0.000) 2.103 1.638 ( -0.967 1.675 0.000) 1.934 1.694 ( 0.671 -1.163 0.000) 1.342 1.701 ( 0.276 -0.478 0.000) 0.551 1.848 ( -0.769 1.332 0.000) 1.538 1.879 ( 0.858 -1.486 0.000) 1.716 1.962 ( -0.150 0.259 0.000) 0.299 1.975 ( 0.524 -0.907 0.000) 1.048 1.984 ( -0.752 1.302 0.000) 1.504 1.994 ( -0.405 0.702 0.000) 0.810 2.093 ( 0.076 -0.131 0.000) 0.151 2.130 ( 0.884 -1.531 0.000) 1.768 2.137 ( 2.041 -3.536 0.000) 4.083 2.190 ( -0.484 0.838 0.000) 0.968 2.260 ( 0.690 -1.194 0.000) 1.379 2.270 ( 1.406 -2.436 0.000) 2.813 2.314 ( 0.250 -0.433 0.000) 0.500 2.402 ( -1.861 3.223 0.000) 3.722 2.457 ( 0.068 -0.117 0.000) 0.135 2.481 ( 1.134 -1.963 0.000) 2.267 2.588 ( 0.029 -0.050 0.000) 0.057 2.606 ( -0.897 1.554 0.000) 1.795 2.825 ( -0.488 0.846 0.000) 0.977 2.886 ( 0.763 -1.321 0.000) 1.526 2.888 ( 1.058 -1.833 0.000) 2.116 2.899 ( 0.763 -1.322 0.000) 1.527 3.023 ( -1.558 2.698 0.000) 3.115 3.041 ( 0.315 -0.546 0.000) 0.630 3.074 ( 1.443 -2.500 0.000) 2.887 3.101 ( -1.546 2.677 0.000) 3.091 3.163 ( -0.301 0.522 0.000) 0.603 3.173 ( -1.153 1.998 0.000) 2.307 3.248 ( -1.893 3.278 0.000) 3.785 3.288 ( -0.601 1.040 0.000) 1.201 3.330 ( -0.319 0.553 0.000) 0.639 3.336 ( 0.278 -0.482 0.000) 0.557 3.396 ( 1.539 -2.665 0.000) 3.077 3.444 ( 0.633 -1.096 0.000) 1.266 3.496 ( 2.117 -3.667 0.000) 4.234 3.537 ( 0.804 -1.393 0.000) 1.609 3.565 ( 0.651 -1.127 0.000) 1.302 3.724 ( -0.418 0.724 0.000) 0.836 3.873 ( -2.454 4.251 0.000) 4.909 3.899 ( -0.371 0.643 0.000) 0.742 3.921 ( 0.410 -0.709 0.000) 0.819 3.984 ( 0.204 -0.354 0.000) 0.409 4.010 ( 0.035 -0.060 0.000) 0.070 4.040 ( 1.014 -1.757 0.000) 2.029 4.124 ( -0.383 0.663 0.000) 0.766 4.126 ( -0.166 0.287 0.000) 0.332 6.845 ( -0.199 0.344 0.000) 0.397 6.857 ( 0.198 -0.343 0.000) 0.396 6.999 ( -0.095 0.165 0.000) 0.190 7.003 ( -0.060 0.104 0.000) 0.120 7.005 ( 0.072 -0.124 0.000) 0.143 7.009 ( 0.079 -0.137 0.000) 0.158 ======================= Grid point 31 (6/20) ======================= q-point: ( 0.00 0.00 0.17) 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 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: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( -0.000 -0.000 13.827) 13.827 0.285 ( -0.000 -0.000 13.827) 13.827 0.497 ( -0.000 0.000 23.938) 23.938 1.219 ( 0.000 0.000 -1.426) 1.426 1.219 ( 0.000 0.000 -1.426) 1.426 1.233 ( 0.000 0.000 1.427) 1.427 1.319 ( 0.000 0.000 -6.187) 6.187 1.319 ( -0.000 0.000 -6.187) 6.187 1.360 ( 0.000 0.000 -7.585) 7.585 1.360 ( 0.000 0.000 -7.585) 7.585 1.614 ( -0.000 0.000 -6.452) 6.452 1.614 ( 0.000 0.000 -6.452) 6.452 1.616 ( -0.000 0.000 1.245) 1.245 1.670 ( 0.000 -0.000 -2.165) 2.165 1.670 ( 0.000 0.000 -2.165) 2.165 1.742 ( -0.000 0.000 -0.589) 0.589 1.968 ( -0.000 0.000 -3.409) 3.409 2.013 ( -0.000 0.000 2.425) 2.425 2.013 ( 0.000 0.000 2.425) 2.425 2.014 ( 0.000 0.000 -3.699) 3.699 2.147 ( -0.000 0.000 3.497) 3.497 2.147 ( -0.000 0.000 3.497) 3.497 2.306 ( 0.000 0.000 -5.265) 5.265 2.328 ( 0.000 -0.000 0.594) 0.594 2.328 ( 0.000 0.000 0.594) 0.594 2.352 ( 0.000 0.000 -0.338) 0.338 2.412 ( -0.000 0.000 -0.872) 0.872 2.412 ( -0.000 -0.000 -0.872) 0.872 2.562 ( 0.000 0.000 0.554) 0.554 2.562 ( -0.000 0.000 0.554) 0.554 2.691 ( 0.000 0.000 1.568) 1.568 2.691 ( -0.000 0.000 1.568) 1.568 2.731 ( 0.000 0.000 0.606) 0.606 2.770 ( 0.000 0.000 3.860) 3.860 2.871 ( 0.000 -0.000 2.077) 2.077 2.871 ( 0.000 -0.000 2.077) 2.077 2.917 ( -0.000 0.000 -2.723) 2.723 2.937 ( -0.000 0.000 -2.952) 2.952 3.013 ( 0.000 -0.000 6.814) 6.814 3.131 ( 0.000 0.000 -1.395) 1.395 3.131 ( 0.000 0.000 -1.395) 1.395 3.227 ( 0.000 0.000 5.192) 5.192 3.227 ( -0.000 0.000 5.192) 5.192 3.381 ( 0.000 0.000 1.228) 1.228 3.381 ( 0.000 -0.000 1.228) 1.228 3.407 ( 0.000 0.000 -2.272) 2.272 3.517 ( -0.000 0.000 1.357) 1.357 3.584 ( 0.000 -0.000 2.333) 2.333 3.655 ( 0.000 0.000 -1.948) 1.948 3.655 ( 0.000 0.000 -1.948) 1.948 3.679 ( -0.000 0.000 -3.882) 3.882 3.679 ( -0.000 0.000 -3.882) 3.882 3.709 ( 0.000 0.000 3.676) 3.676 3.871 ( -0.000 0.000 2.330) 2.330 3.871 ( 0.000 0.000 2.330) 2.330 3.873 ( 0.000 0.000 0.298) 0.298 4.005 ( 0.000 0.000 -1.630) 1.630 4.049 ( -0.000 -0.000 -1.847) 1.847 4.049 ( -0.000 0.000 -1.847) 1.847 4.062 ( 0.000 0.000 -2.096) 2.096 6.826 ( -0.000 -0.000 0.448) 0.448 6.879 ( -0.000 -0.000 -0.188) 0.188 6.985 ( 0.000 0.000 -0.451) 0.451 6.985 ( 0.000 -0.000 -0.451) 0.451 7.009 ( -0.000 0.000 -0.797) 0.797 7.009 ( -0.000 0.000 -0.797) 0.797 ======================= Grid point 32 (7/20) ======================= q-point: ( 0.20 0.00 0.17) 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 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 8.728 5.039 9.095) 13.575 0.458 ( 10.915 6.302 7.737) 14.789 0.790 ( 17.191 9.925 10.740) 22.570 1.159 ( -5.204 -3.005 0.616) 6.041 1.166 ( -4.512 -2.605 1.157) 5.337 1.267 ( 3.157 1.823 -1.380) 3.898 1.315 ( 0.440 0.254 -8.572) 8.587 1.355 ( 2.734 1.579 -8.176) 8.765 1.366 ( 0.486 0.281 -6.698) 6.722 1.397 ( 2.863 1.653 -5.327) 6.270 1.559 ( -2.663 -1.537 -3.807) 4.894 1.622 ( 1.786 1.031 -3.582) 4.133 1.624 ( -2.391 -1.380 -1.256) 3.033 1.687 ( 3.698 2.135 0.568) 4.307 1.730 ( 2.777 1.603 -2.255) 3.920 1.819 ( 4.617 2.666 -3.007) 6.121 1.955 ( -0.881 -0.509 -3.203) 3.361 1.994 ( -1.136 -0.656 -2.311) 2.658 1.998 ( -1.138 -0.657 2.126) 2.500 2.017 ( 0.017 0.010 1.447) 1.447 2.150 ( 0.121 0.070 3.124) 3.128 2.156 ( 0.141 0.081 1.915) 1.922 2.245 ( -4.185 -2.416 -1.756) 5.142 2.284 ( -3.342 -1.930 -1.594) 4.175 2.322 ( -1.313 -0.758 -0.609) 1.634 2.331 ( 0.119 0.069 0.002) 0.138 2.371 ( -2.945 -1.700 -0.698) 3.472 2.372 ( -3.001 -1.733 -2.507) 4.277 2.536 ( -1.273 -0.735 3.047) 3.383 2.561 ( -0.187 -0.108 2.375) 2.385 2.653 ( -1.216 -0.702 2.734) 3.074 2.659 ( -2.059 -1.189 1.907) 3.047 2.807 ( 4.947 2.856 -0.477) 5.732 2.820 ( 1.669 0.963 3.233) 3.764 2.896 ( 1.373 0.793 1.383) 2.104 2.920 ( 2.350 1.357 0.859) 2.846 2.923 ( 1.308 0.755 -0.705) 1.667 2.964 ( 1.478 0.853 0.264) 1.727 3.002 ( 0.759 0.438 2.925) 3.053 3.118 ( -0.514 -0.297 0.587) 0.835 3.145 ( 0.302 0.174 1.009) 1.067 3.257 ( 0.948 0.547 1.773) 2.083 3.268 ( 3.090 1.784 1.516) 3.877 3.338 ( -3.182 -1.837 1.347) 3.914 3.346 ( -3.108 -1.794 -1.419) 3.859 3.375 ( -2.111 -1.219 0.284) 2.454 3.448 ( -3.517 -2.031 0.230) 4.068 3.515 ( -6.373 -3.679 0.095) 7.359 3.551 ( -0.659 -0.380 3.023) 3.117 3.654 ( -2.198 -1.269 -3.207) 4.090 3.658 ( 0.431 0.249 0.189) 0.532 3.701 ( -0.124 -0.072 -2.241) 2.245 3.797 ( 2.299 1.328 2.088) 3.377 3.865 ( -0.193 -0.111 -0.705) 0.739 3.889 ( 2.116 1.222 0.859) 2.590 3.893 ( 0.937 0.541 -0.376) 1.145 4.038 ( 1.934 1.117 -0.868) 2.396 4.042 ( -0.643 -0.371 -1.633) 1.794 4.067 ( 1.282 0.740 -1.371) 2.018 4.077 ( 0.947 0.547 -1.679) 2.003 6.830 ( 0.327 0.189 0.402) 0.551 6.874 ( -0.349 -0.201 -0.143) 0.427 6.986 ( 0.131 0.076 -0.477) 0.501 6.987 ( 0.186 0.107 -0.481) 0.527 7.007 ( -0.155 -0.089 -0.767) 0.787 7.007 ( -0.127 -0.073 -0.772) 0.786 ======================= Grid point 33 (8/20) ======================= q-point: ( 0.40 0.00 0.17) 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 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 8.595 4.962 4.986) 11.106 0.732 ( 9.838 5.680 4.191) 12.108 0.944 ( -6.444 -3.720 -2.859) 7.971 1.012 ( -7.195 -4.154 0.278) 8.313 1.191 ( 7.214 4.165 -1.025) 8.393 1.339 ( 1.355 0.782 -5.230) 5.459 1.345 ( 2.640 1.524 -0.986) 3.204 1.374 ( -0.530 -0.306 -5.981) 6.012 1.446 ( 2.975 1.718 -10.017) 10.590 1.476 ( 3.773 2.178 -0.095) 4.358 1.515 ( -0.108 -0.062 -2.583) 2.586 1.555 ( -2.576 -1.487 -2.534) 3.908 1.686 ( 2.452 1.416 -1.089) 3.034 1.752 ( -1.332 -0.769 0.155) 1.546 1.788 ( 3.367 1.944 -0.452) 3.914 1.910 ( 0.893 0.516 -1.747) 2.029 1.928 ( -1.110 -0.641 -3.122) 3.375 1.972 ( -1.081 -0.624 -0.003) 1.248 1.975 ( 0.535 0.309 0.833) 1.037 2.004 ( -0.288 -0.166 0.615) 0.699 2.132 ( -1.481 -0.855 0.197) 1.721 2.146 ( -0.492 -0.284 1.436) 1.545 2.159 ( -1.569 -0.906 -1.975) 2.680 2.218 ( -1.973 -1.139 0.171) 2.285 2.287 ( -1.275 -0.736 0.142) 1.479 2.293 ( -2.311 -1.334 -2.869) 3.918 2.307 ( -1.146 -0.661 -0.691) 1.492 2.334 ( 0.042 0.024 -0.714) 0.715 2.514 ( -0.451 -0.260 4.412) 4.443 2.557 ( -0.035 -0.020 3.601) 3.601 2.615 ( -1.124 -0.649 2.665) 2.964 2.639 ( -0.135 -0.078 3.756) 3.759 2.851 ( 1.070 0.618 2.560) 2.842 2.897 ( 1.582 0.913 0.098) 1.829 2.928 ( -0.738 -0.426 0.708) 1.108 2.939 ( 1.201 0.694 -0.550) 1.492 2.971 ( -0.162 -0.094 2.668) 2.675 3.010 ( 6.061 3.499 1.190) 7.099 3.057 ( 0.722 0.417 -1.887) 2.063 3.135 ( -1.705 -0.984 1.099) 2.255 3.143 ( 2.116 1.222 1.117) 2.686 3.203 ( -1.900 -1.097 0.794) 2.333 3.212 ( -4.756 -2.746 2.557) 6.058 3.277 ( -2.499 -1.443 -0.798) 2.994 3.343 ( -0.981 -0.567 -0.529) 1.251 3.354 ( 0.371 0.214 0.141) 0.451 3.410 ( 0.062 0.036 -0.950) 0.953 3.417 ( 0.687 0.396 0.109) 0.800 3.561 ( 0.878 0.507 2.535) 2.730 3.583 ( -2.805 -1.619 -2.626) 4.169 3.640 ( -1.692 -0.977 2.207) 2.947 3.689 ( -0.203 -0.117 -1.640) 1.657 3.820 ( 0.237 0.137 2.216) 2.233 3.871 ( 0.351 0.202 -1.728) 1.774 3.906 ( 0.192 0.111 -2.041) 2.053 3.960 ( 2.808 1.621 -0.477) 3.278 4.015 ( -1.593 -0.920 -1.128) 2.157 4.064 ( 0.357 0.206 -0.103) 0.425 4.096 ( 0.465 0.268 -1.214) 1.327 4.106 ( 1.185 0.684 -0.773) 1.571 6.840 ( 0.394 0.227 0.260) 0.523 6.864 ( -0.402 -0.232 -0.030) 0.465 6.990 ( 0.124 0.072 -0.533) 0.552 6.993 ( 0.253 0.146 -0.558) 0.630 7.001 ( -0.234 -0.135 -0.684) 0.736 7.003 ( -0.121 -0.070 -0.717) 0.731 ======================= Grid point 37 (9/20) ======================= q-point: ( 0.20 0.20 0.17) 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 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 5.401 9.355 4.966) 11.889 0.676 ( 6.760 11.709 3.626) 13.998 1.041 ( -3.908 -6.769 0.875) 7.864 1.042 ( 3.410 5.906 3.462) 7.648 1.114 ( 0.068 0.118 -3.059) 3.062 1.255 ( -1.500 -2.599 -2.474) 3.889 1.358 ( 1.688 2.924 -7.045) 7.812 1.395 ( 1.446 2.504 -5.950) 6.615 1.415 ( 1.869 3.238 -1.949) 4.216 1.437 ( 1.477 2.557 -7.602) 8.155 1.579 ( 0.837 1.450 -3.406) 3.796 1.582 ( 0.404 0.700 0.536) 0.970 1.656 ( 0.506 0.876 -2.897) 3.068 1.699 ( 0.469 0.813 -0.491) 1.059 1.808 ( 1.896 3.284 0.012) 3.792 1.886 ( 1.017 1.762 -3.555) 4.096 1.940 ( -0.306 -0.529 -3.279) 3.336 1.966 ( -1.097 -1.900 1.288) 2.544 1.985 ( 0.189 0.328 -0.579) 0.692 2.018 ( -0.027 -0.046 1.287) 1.288 2.131 ( -1.138 -1.971 0.981) 2.479 2.151 ( -0.748 -1.296 -0.214) 1.512 2.201 ( -0.917 -1.589 0.157) 1.841 2.204 ( -1.744 -3.020 1.787) 3.919 2.270 ( -1.511 -2.616 -2.826) 4.137 2.291 ( -2.222 -3.848 -0.537) 4.475 2.324 ( -1.233 -2.135 -2.150) 3.271 2.377 ( 0.952 1.649 -0.284) 1.925 2.521 ( -0.508 -0.880 3.670) 3.809 2.538 ( -0.725 -1.256 3.714) 3.987 2.639 ( -0.101 -0.175 3.688) 3.693 2.642 ( -0.459 -0.796 2.130) 2.320 2.824 ( 0.587 1.017 2.284) 2.568 2.888 ( 1.036 1.794 1.896) 2.808 2.897 ( -0.235 -0.407 -0.497) 0.684 2.944 ( -0.169 -0.293 -0.215) 0.401 2.961 ( 2.064 3.576 2.220) 4.688 3.026 ( 2.071 3.588 0.537) 4.178 3.045 ( 2.162 3.744 0.054) 4.324 3.089 ( -0.359 -0.623 2.784) 2.876 3.162 ( -0.941 -1.630 -0.113) 1.886 3.225 ( -1.432 -2.480 -0.175) 2.870 3.274 ( -0.086 -0.149 1.687) 1.695 3.313 ( -0.135 -0.234 -1.502) 1.526 3.340 ( -0.846 -1.466 0.426) 1.745 3.345 ( -0.290 -0.503 -0.914) 1.083 3.378 ( -1.155 -2.001 0.265) 2.326 3.429 ( -1.813 -3.140 0.322) 3.640 3.554 ( 0.238 0.412 4.082) 4.109 3.572 ( -2.540 -4.399 -2.677) 5.742 3.645 ( -1.161 -2.012 2.495) 3.409 3.697 ( -0.056 -0.098 -2.656) 2.658 3.862 ( 1.104 1.912 0.118) 2.211 3.866 ( 0.562 0.973 -0.676) 1.311 3.900 ( 0.183 0.317 -1.172) 1.228 3.924 ( 1.337 2.315 -0.349) 2.696 4.027 ( -0.360 -0.624 -1.221) 1.418 4.056 ( -0.541 -0.937 -0.457) 1.174 4.091 ( 1.194 2.069 -0.779) 2.513 4.101 ( 0.673 1.165 -1.234) 1.826 6.838 ( 0.281 0.487 0.295) 0.635 6.867 ( -0.289 -0.500 -0.059) 0.581 6.990 ( 0.113 0.196 -0.523) 0.570 6.991 ( 0.142 0.245 -0.533) 0.604 7.003 ( -0.132 -0.229 -0.711) 0.758 7.004 ( -0.104 -0.180 -0.726) 0.755 ======================= Grid point 38 (10/20) ======================= q-point: ( 0.40 0.20 0.17) 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 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -1.821 3.154 2.914) 4.664 0.846 ( 1.438 -2.490 -1.659) 3.320 0.924 ( -4.698 8.137 4.787) 10.545 0.997 ( -1.188 2.057 1.648) 2.891 1.174 ( 1.826 -3.163 -9.377) 10.063 1.209 ( 4.853 -8.405 0.546) 9.721 1.395 ( -1.314 2.276 -5.324) 5.937 1.416 ( -0.047 0.082 -8.345) 8.346 1.477 ( -0.757 1.311 -10.798) 10.904 1.480 ( -0.035 0.060 -0.312) 0.320 1.596 ( -2.578 4.466 0.634) 5.195 1.623 ( -2.894 5.012 0.044) 5.787 1.691 ( 0.562 -0.973 -0.223) 1.145 1.699 ( 1.343 -2.326 -0.253) 2.698 1.836 ( -0.559 0.968 -1.290) 1.707 1.869 ( 1.087 -1.882 -1.260) 2.512 1.942 ( -0.208 0.360 -2.138) 2.178 1.956 ( 0.348 -0.602 -1.275) 1.452 1.994 ( -0.536 0.928 0.564) 1.211 2.008 ( -0.100 0.173 1.352) 1.366 2.107 ( 0.417 -0.722 0.288) 0.882 2.133 ( 0.762 -1.319 0.478) 1.596 2.153 ( -0.012 0.020 0.603) 0.604 2.195 ( 0.057 -0.098 -0.059) 0.128 2.228 ( 0.988 -1.711 -1.068) 2.246 2.246 ( 1.273 -2.206 -1.699) 3.062 2.300 ( 0.120 -0.207 -0.656) 0.698 2.399 ( -1.826 3.163 -0.547) 3.692 2.506 ( 0.188 -0.326 3.980) 3.998 2.524 ( 1.222 -2.117 3.421) 4.204 2.633 ( -0.705 1.222 2.599) 2.958 2.638 ( -0.005 0.008 4.253) 4.253 2.848 ( -0.106 0.184 1.327) 1.344 2.884 ( 0.933 -1.616 -0.324) 1.894 2.909 ( 0.833 -1.442 2.228) 2.782 2.915 ( 0.412 -0.714 1.531) 1.739 3.039 ( -1.972 3.416 1.339) 4.165 3.044 ( -0.059 0.102 0.207) 0.238 3.094 ( 0.900 -1.558 1.656) 2.445 3.104 ( -1.176 2.037 0.496) 2.404 3.166 ( -0.138 0.238 0.416) 0.499 3.173 ( -0.639 1.106 -0.100) 1.281 3.261 ( -0.484 0.838 -1.925) 2.155 3.262 ( -1.616 2.799 1.677) 3.642 3.325 ( 0.707 -1.224 -0.635) 1.549 3.343 ( 0.276 -0.477 0.553) 0.781 3.387 ( 0.965 -1.672 -0.359) 1.963 3.420 ( 0.254 -0.440 -1.488) 1.573 3.484 ( 2.495 -4.322 -1.569) 5.231 3.592 ( 0.643 -1.113 4.031) 4.231 3.598 ( -0.212 0.367 2.897) 2.928 3.693 ( -0.116 0.201 -2.819) 2.828 3.876 ( -1.089 1.885 -0.744) 2.301 3.884 ( -1.073 1.859 -0.525) 2.210 3.896 ( 0.406 -0.703 -2.345) 2.481 3.986 ( -0.053 0.091 0.386) 0.400 4.000 ( -0.331 0.573 -1.173) 1.347 4.038 ( 1.193 -2.066 0.035) 2.386 4.113 ( -0.424 0.734 -0.989) 1.303 4.118 ( -0.143 0.247 -0.813) 0.862 6.847 ( -0.177 0.306 0.177) 0.395 6.858 ( 0.178 -0.308 0.043) 0.359 6.993 ( -0.084 0.146 -0.568) 0.592 6.996 ( -0.051 0.088 -0.605) 0.613 6.998 ( 0.063 -0.110 -0.638) 0.650 7.001 ( 0.067 -0.116 -0.680) 0.693 ======================= Grid point 62 (11/20) ======================= q-point: ( 0.00 0.00 0.33) 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 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -0.000 0.000 12.163) 12.163 0.547 ( 0.000 -0.000 12.163) 12.163 0.941 ( -0.000 0.000 19.494) 19.494 1.030 ( 0.000 0.000 -12.937) 12.937 1.030 ( 0.000 -0.000 -12.937) 12.937 1.225 ( 0.000 -0.000 -4.075) 4.075 1.225 ( 0.000 0.000 -4.075) 4.075 1.270 ( 0.000 0.000 1.616) 1.616 1.307 ( 0.000 0.000 -0.180) 0.180 1.307 ( -0.000 0.000 -0.180) 0.180 1.486 ( -0.000 -0.000 -3.991) 3.991 1.486 ( 0.000 0.000 -3.991) 3.991 1.603 ( -0.000 0.000 -4.249) 4.249 1.603 ( -0.000 -0.000 -4.249) 4.249 1.650 ( 0.000 0.000 1.974) 1.974 1.723 ( -0.000 0.000 -1.312) 1.312 1.857 ( -0.000 -0.000 -6.356) 6.356 1.899 ( 0.000 0.000 -7.229) 7.229 2.080 ( -0.000 0.000 4.351) 4.351 2.080 ( 0.000 -0.000 4.351) 4.351 2.219 ( 0.000 -0.000 3.439) 3.439 2.219 ( 0.000 0.000 3.439) 3.439 2.262 ( 0.000 -0.000 0.497) 0.497 2.324 ( 0.000 0.000 -6.542) 6.542 2.324 ( 0.000 0.000 -6.542) 6.542 2.324 ( 0.000 0.000 -1.232) 1.232 2.324 ( -0.000 0.000 -1.232) 1.232 2.334 ( -0.000 0.000 -1.576) 1.576 2.630 ( 0.000 0.000 4.681) 4.681 2.630 ( -0.000 0.000 4.681) 4.681 2.720 ( -0.000 -0.000 0.791) 0.791 2.720 ( 0.000 0.000 0.791) 0.791 2.751 ( -0.000 0.000 1.466) 1.466 2.821 ( 0.000 0.000 1.679) 1.679 2.852 ( 0.000 0.000 -3.374) 3.374 2.881 ( 0.000 -0.000 -2.203) 2.203 2.932 ( 0.000 0.000 3.732) 3.732 2.932 ( -0.000 0.000 3.732) 3.732 3.086 ( 0.000 -0.000 -3.077) 3.077 3.086 ( 0.000 0.000 -3.077) 3.077 3.167 ( 0.000 -0.000 7.280) 7.280 3.352 ( 0.000 0.000 6.776) 6.776 3.352 ( 0.000 0.000 6.776) 6.776 3.357 ( 0.000 -0.000 -2.819) 2.819 3.422 ( 0.000 0.000 2.863) 2.863 3.422 ( 0.000 0.000 2.863) 2.863 3.557 ( 0.000 -0.000 2.495) 2.495 3.592 ( 0.000 0.000 -4.570) 4.570 3.592 ( 0.000 -0.000 -4.570) 4.570 3.595 ( -0.000 -0.000 -4.077) 4.077 3.595 ( 0.000 -0.000 -4.077) 4.077 3.616 ( 0.000 0.000 0.575) 0.575 3.803 ( 0.000 0.000 5.267) 5.267 3.885 ( -0.000 -0.000 0.944) 0.944 3.916 ( 0.000 -0.000 2.077) 2.077 3.916 ( -0.000 -0.000 2.077) 2.077 3.962 ( 0.000 -0.000 -2.472) 2.472 4.001 ( -0.000 -0.000 -3.903) 3.903 4.003 ( 0.000 0.000 -2.463) 2.463 4.003 ( -0.000 -0.000 -2.463) 2.463 6.839 ( 0.000 -0.000 0.824) 0.824 6.872 ( 0.000 0.000 -0.559) 0.559 6.976 ( 0.000 0.000 -0.311) 0.311 6.976 ( 0.000 0.000 -0.311) 0.311 6.990 ( 0.000 -0.000 -0.933) 0.933 6.990 ( -0.000 -0.000 -0.933) 0.933 ======================= Grid point 63 (12/20) ======================= q-point: ( 0.20 0.00 0.33) 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 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 5.065 2.924 10.804) 12.286 0.637 ( 6.498 3.751 9.329) 11.972 0.990 ( 1.955 1.128 7.323) 7.663 1.066 ( 2.554 1.475 -11.984) 12.342 1.087 ( 3.695 2.133 -12.748) 13.443 1.176 ( -3.870 -2.234 -2.038) 4.911 1.177 ( -4.107 -2.371 -0.146) 4.745 1.275 ( 4.087 2.360 1.572) 4.974 1.299 ( -0.392 -0.226 -1.586) 1.650 1.365 ( 3.779 2.182 0.097) 4.365 1.461 ( -1.194 -0.689 -2.826) 3.145 1.560 ( 4.697 2.712 -1.126) 5.539 1.590 ( -1.487 -0.859 -3.078) 3.524 1.665 ( 3.825 2.209 -3.860) 5.866 1.706 ( 3.530 2.038 1.129) 4.229 1.761 ( 3.379 1.951 -2.254) 4.506 1.845 ( -0.809 -0.467 -6.272) 6.342 1.901 ( 0.564 0.325 -6.333) 6.366 2.055 ( -1.946 -1.124 3.680) 4.312 2.069 ( -1.124 -0.649 3.468) 3.702 2.192 ( -2.870 -1.657 0.952) 3.448 2.211 ( -1.195 -0.690 2.375) 2.747 2.224 ( -2.570 -1.484 0.286) 2.981 2.265 ( -1.639 -0.946 -1.180) 2.230 2.280 ( -2.400 -1.386 -5.285) 5.968 2.316 ( -0.847 -0.489 -0.761) 1.239 2.318 ( -0.405 -0.234 -1.446) 1.520 2.333 ( -1.321 -0.762 -2.024) 2.534 2.623 ( -0.567 -0.327 4.546) 4.593 2.638 ( 0.275 0.159 4.330) 4.341 2.696 ( -1.564 -0.903 1.148) 2.140 2.702 ( -0.346 -0.200 1.664) 1.711 2.809 ( 4.033 2.328 0.705) 4.710 2.862 ( 1.618 0.934 1.358) 2.310 2.873 ( 1.743 1.006 -2.155) 2.949 2.903 ( 1.714 0.990 -1.367) 2.406 2.967 ( 2.534 1.463 3.705) 4.721 2.985 ( 3.654 2.110 1.721) 4.557 3.059 ( -2.173 -1.255 0.021) 2.509 3.122 ( 2.091 1.207 -2.932) 3.798 3.157 ( -0.354 -0.204 4.032) 4.053 3.278 ( -3.824 -2.208 -1.344) 4.615 3.344 ( -0.360 -0.208 5.261) 5.278 3.350 ( -1.898 -1.096 3.380) 4.029 3.381 ( -3.094 -1.786 2.922) 4.615 3.411 ( -2.057 -1.187 2.343) 3.336 3.452 ( -3.105 -1.793 0.420) 3.610 3.500 ( -5.154 -2.976 -1.747) 6.202 3.575 ( -2.071 -1.195 -4.534) 5.126 3.576 ( -0.354 -0.205 -1.976) 2.018 3.645 ( 1.333 0.769 0.042) 1.539 3.679 ( 2.699 1.559 -0.406) 3.143 3.844 ( -2.093 -1.209 -0.780) 2.540 3.851 ( 2.133 1.231 3.064) 3.931 3.878 ( -1.428 -0.825 -1.279) 2.087 3.905 ( 0.178 0.103 0.640) 0.672 4.004 ( -0.008 -0.005 -1.776) 1.776 4.023 ( 2.718 1.569 -0.423) 3.167 4.031 ( 1.707 0.985 -2.631) 3.287 4.040 ( 2.185 1.262 -1.158) 2.777 6.841 ( 0.188 0.108 0.703) 0.736 6.869 ( -0.231 -0.133 -0.452) 0.524 6.977 ( 0.076 0.044 -0.356) 0.366 6.977 ( 0.118 0.068 -0.366) 0.391 6.989 ( -0.073 -0.042 -0.889) 0.893 6.989 ( -0.082 -0.047 -0.874) 0.879 ======================= Grid point 64 (13/20) ======================= q-point: ( 0.40 0.00 0.33) 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 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 6.070 3.504 5.760) 9.072 0.829 ( 8.235 4.754 4.723) 10.617 0.926 ( -5.911 -3.412 2.098) 7.140 1.025 ( -6.875 -3.969 2.262) 8.255 1.142 ( 0.656 0.379 -3.143) 3.233 1.150 ( 2.341 1.352 -11.278) 11.598 1.171 ( 1.825 1.054 -12.498) 12.674 1.282 ( -1.021 -0.590 -4.850) 4.991 1.384 ( 2.944 1.700 2.307) 4.108 1.450 ( 0.270 0.156 -1.021) 1.067 1.484 ( 4.545 2.624 -0.735) 5.299 1.543 ( -1.662 -0.960 -0.819) 2.087 1.664 ( 2.268 1.309 -1.446) 2.991 1.716 ( -0.473 -0.273 -3.364) 3.408 1.783 ( 2.282 1.317 0.568) 2.695 1.859 ( 3.204 1.850 -2.167) 4.288 1.869 ( 3.729 2.153 -2.207) 4.839 1.940 ( 1.415 0.817 -2.928) 3.354 2.000 ( -1.639 -0.946 1.784) 2.601 2.023 ( -1.800 -1.039 1.445) 2.531 2.099 ( -3.406 -1.966 -1.358) 4.161 2.135 ( -3.595 -2.075 -3.329) 5.321 2.180 ( -0.645 -0.372 1.736) 1.889 2.229 ( -1.675 -0.967 0.195) 1.944 2.254 ( -0.131 -0.076 0.244) 0.287 2.294 ( -1.023 -0.590 0.169) 1.193 2.299 ( -0.316 -0.182 0.308) 0.477 2.312 ( -0.033 -0.019 -1.400) 1.400 2.608 ( -0.480 -0.277 4.186) 4.223 2.640 ( -0.014 -0.008 4.190) 4.190 2.664 ( -0.727 -0.420 1.599) 1.806 2.704 ( 0.131 0.075 2.035) 2.040 2.890 ( 0.764 0.441 1.481) 1.724 2.903 ( 2.544 1.469 0.499) 2.980 2.927 ( 1.857 1.072 -0.550) 2.214 2.931 ( 0.113 0.065 -0.434) 0.453 3.012 ( -0.520 -0.300 0.203) 0.634 3.036 ( -0.956 -0.552 0.312) 1.146 3.047 ( 3.958 2.285 2.459) 5.190 3.136 ( -1.839 -1.062 -0.939) 2.322 3.174 ( 2.195 1.267 1.615) 3.006 3.220 ( 0.144 0.083 0.850) 0.866 3.287 ( -3.275 -1.891 1.431) 4.043 3.290 ( -2.694 -1.556 4.482) 5.456 3.328 ( -2.222 -1.283 -0.464) 2.607 3.358 ( 0.645 0.372 0.499) 0.896 3.395 ( -2.065 -1.192 -0.436) 2.424 3.436 ( 0.075 0.043 1.829) 1.831 3.511 ( -2.393 -1.382 -4.353) 5.156 3.565 ( -0.467 -0.269 -2.783) 2.835 3.674 ( 1.088 0.628 2.121) 2.465 3.702 ( -0.589 -0.340 2.403) 2.497 3.824 ( 0.358 0.207 -2.667) 2.699 3.852 ( -0.730 -0.422 -3.045) 3.160 3.867 ( -0.025 -0.014 2.167) 2.167 3.941 ( 1.462 0.844 -1.552) 2.293 4.000 ( -0.299 -0.173 0.185) 0.392 4.064 ( 0.736 0.425 -1.904) 2.085 4.065 ( 0.779 0.450 0.219) 0.925 4.089 ( 1.198 0.692 -0.888) 1.644 6.847 ( 0.231 0.134 0.422) 0.499 6.862 ( -0.256 -0.148 -0.196) 0.355 6.979 ( 0.071 0.041 -0.451) 0.458 6.981 ( 0.154 0.089 -0.507) 0.537 6.986 ( -0.132 -0.076 -0.727) 0.743 6.987 ( -0.069 -0.040 -0.795) 0.799 ======================= Grid point 68 (14/20) ======================= q-point: ( 0.20 0.20 0.33) 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 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 3.175 5.499 8.236) 10.399 0.768 ( 4.135 7.161 5.392) 9.872 1.003 ( -0.816 -1.414 -2.469) 2.960 1.065 ( -2.367 -4.100 -0.145) 4.736 1.111 ( 0.728 1.261 -7.621) 7.759 1.142 ( 0.393 0.681 -9.936) 9.967 1.209 ( 0.206 0.356 1.766) 1.813 1.214 ( 0.866 1.501 -4.586) 4.902 1.379 ( -0.170 -0.295 -0.686) 0.765 1.388 ( 1.348 2.335 -3.603) 4.500 1.548 ( 3.860 6.685 0.982) 7.782 1.572 ( 0.548 0.950 -1.659) 1.989 1.626 ( 1.229 2.128 -0.186) 2.464 1.668 ( 0.295 0.511 -2.271) 2.346 1.800 ( 0.912 1.580 -1.898) 2.633 1.802 ( 0.540 0.936 -3.813) 3.963 1.853 ( 2.129 3.688 -2.784) 5.088 1.939 ( 1.740 3.015 -3.421) 4.880 2.004 ( -1.688 -2.924 2.341) 4.109 2.047 ( -0.881 -1.526 1.797) 2.517 2.144 ( -1.426 -2.469 -1.234) 3.107 2.146 ( -2.119 -3.670 -0.814) 4.315 2.191 ( -1.266 -2.193 -0.827) 2.664 2.228 ( -1.128 -1.953 0.614) 2.338 2.245 ( -0.830 -1.438 0.390) 1.705 2.272 ( -1.503 -2.603 -1.059) 3.187 2.304 ( 0.086 0.148 0.708) 0.729 2.359 ( 0.888 1.538 -1.386) 2.253 2.600 ( -0.864 -1.497 3.573) 3.969 2.619 ( -1.068 -1.850 3.373) 3.993 2.693 ( 0.216 0.375 2.506) 2.543 2.709 ( 0.519 0.899 2.656) 2.852 2.848 ( 0.781 1.354 0.658) 1.696 2.878 ( 0.029 0.050 -1.133) 1.134 2.929 ( 1.997 3.459 1.827) 4.392 2.949 ( 1.134 1.963 0.522) 2.326 3.007 ( -0.410 -0.709 1.233) 1.480 3.027 ( 1.489 2.579 -0.393) 3.004 3.054 ( 1.753 3.037 1.393) 3.774 3.143 ( -0.035 -0.060 -1.631) 1.633 3.155 ( 0.168 0.291 3.154) 3.172 3.225 ( -0.998 -1.729 -1.096) 2.278 3.297 ( -1.413 -2.448 1.662) 3.279 3.325 ( -2.051 -3.552 2.097) 4.606 3.350 ( -0.606 -1.049 1.551) 1.968 3.357 ( -0.743 -1.286 1.408) 2.047 3.407 ( -0.689 -1.193 2.659) 2.995 3.431 ( -2.026 -3.509 -0.368) 4.069 3.502 ( -2.221 -3.848 -3.967) 5.956 3.586 ( 0.152 0.264 -2.874) 2.890 3.663 ( 0.292 0.505 1.428) 1.543 3.699 ( -0.052 -0.090 2.409) 2.411 3.823 ( -0.120 -0.208 -2.793) 2.804 3.844 ( -0.465 -0.805 -1.963) 2.172 3.897 ( 0.031 0.053 0.504) 0.508 3.924 ( 1.605 2.780 0.120) 3.213 4.004 ( 0.043 0.074 -0.514) 0.521 4.046 ( 0.136 0.236 -0.639) 0.695 4.072 ( 0.869 1.505 -1.408) 2.236 4.074 ( 1.130 1.957 -0.794) 2.395 6.846 ( 0.164 0.284 0.491) 0.591 6.864 ( -0.186 -0.322 -0.260) 0.454 6.979 ( 0.068 0.117 -0.434) 0.455 6.980 ( 0.086 0.148 -0.462) 0.492 6.987 ( -0.075 -0.129 -0.774) 0.789 6.987 ( -0.057 -0.099 -0.810) 0.818 ======================= Grid point 69 (15/20) ======================= q-point: ( 0.40 0.20 0.33) 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 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.059 -0.102 6.418) 6.420 0.842 ( -0.572 0.990 1.490) 1.878 0.946 ( -0.793 1.374 -3.723) 4.047 1.030 ( -2.928 5.072 3.664) 6.908 1.088 ( 1.757 -3.043 -1.833) 3.963 1.145 ( 1.325 -2.295 -8.778) 9.170 1.218 ( -1.877 3.252 -8.788) 9.557 1.297 ( -0.119 0.206 -3.144) 3.153 1.330 ( 2.415 -4.183 0.036) 4.830 1.421 ( 0.188 -0.326 -4.029) 4.047 1.589 ( -1.301 2.254 -2.613) 3.688 1.599 ( -1.671 2.895 -1.688) 3.745 1.689 ( 0.057 -0.098 -0.296) 0.317 1.698 ( -2.165 3.750 -1.154) 4.481 1.789 ( 0.703 -1.217 -2.404) 2.784 1.824 ( 1.936 -3.353 -1.842) 4.288 1.924 ( 0.177 -0.307 0.295) 0.461 1.932 ( 0.798 -1.382 -0.343) 1.632 1.996 ( -0.701 1.214 -0.511) 1.492 2.015 ( -0.056 0.098 -0.638) 0.648 2.108 ( -1.460 2.529 -0.194) 2.927 2.123 ( -0.771 1.336 -2.528) 2.962 2.166 ( 0.391 -0.677 0.852) 1.157 2.182 ( 1.309 -2.267 0.056) 2.618 2.229 ( 1.320 -2.287 0.838) 2.771 2.238 ( 1.063 -1.841 0.714) 2.243 2.310 ( -0.517 0.895 1.488) 1.812 2.379 ( -1.626 2.816 -1.403) 3.542 2.582 ( 0.756 -1.309 3.097) 3.446 2.590 ( 1.359 -2.354 2.651) 3.797 2.698 ( -0.848 1.468 3.353) 3.758 2.722 ( -0.560 0.969 3.182) 3.373 2.864 ( 0.439 -0.760 0.424) 0.975 2.878 ( 0.964 -1.670 -0.257) 1.945 2.948 ( -0.032 0.056 1.404) 1.405 2.955 ( 0.601 -1.040 1.693) 2.076 3.045 ( -1.209 2.095 -0.052) 2.419 3.053 ( -2.439 4.225 -0.151) 4.881 3.117 ( -0.569 0.986 0.371) 1.198 3.123 ( -0.596 1.032 0.696) 1.380 3.181 ( 0.561 -0.972 1.113) 1.581 3.188 ( 1.373 -2.378 1.784) 3.275 3.245 ( -0.221 0.382 0.860) 0.966 3.285 ( 1.198 -2.075 -0.521) 2.452 3.334 ( -1.693 2.933 2.173) 4.024 3.355 ( 0.110 -0.191 0.576) 0.617 3.381 ( 0.251 -0.434 -0.592) 0.776 3.412 ( 1.018 -1.764 1.647) 2.619 3.436 ( 2.093 -3.626 -2.871) 5.077 3.591 ( -0.743 1.287 -4.710) 4.939 3.671 ( 0.257 -0.445 3.643) 3.679 3.685 ( 0.477 -0.827 2.981) 3.130 3.829 ( -0.108 0.188 -2.869) 2.878 3.835 ( 0.349 -0.604 -3.514) 3.583 3.894 ( -0.781 1.352 0.852) 1.779 3.964 ( -0.454 0.786 -2.239) 2.416 4.005 ( -0.504 0.873 1.428) 1.748 4.044 ( 0.812 -1.406 0.402) 1.673 4.088 ( -0.459 0.795 -1.331) 1.617 4.097 ( -0.029 0.051 -1.106) 1.108 6.851 ( -0.107 0.185 0.253) 0.331 6.858 ( 0.112 -0.193 -0.035) 0.226 6.981 ( -0.054 0.093 -0.511) 0.522 6.983 ( -0.025 0.044 -0.592) 0.594 6.984 ( 0.040 -0.069 -0.643) 0.648 6.986 ( 0.034 -0.059 -0.732) 0.735 ======================= Grid point 93 (16/20) ======================= q-point: ( 0.00 0.00 -0.50) 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 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: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 0.000 -11.597) 11.597 0.780 ( -0.000 -0.000 -11.597) 11.597 0.780 ( 0.000 0.000 11.597) 11.597 0.780 ( -0.000 0.000 11.597) 11.597 1.231 ( 0.000 -0.000 -7.840) 7.840 1.231 ( 0.000 -0.000 7.840) 7.840 1.232 ( 0.000 0.000 -4.296) 4.296 1.232 ( 0.000 0.000 -4.296) 4.296 1.232 ( -0.000 0.000 4.296) 4.296 1.232 ( 0.000 0.000 4.296) 4.296 1.511 ( -0.000 0.000 -4.373) 4.373 1.511 ( 0.000 0.000 -4.373) 4.373 1.511 ( -0.000 0.000 4.373) 4.373 1.511 ( 0.000 0.000 4.373) 4.373 1.690 ( 0.000 -0.000 -1.930) 1.930 1.690 ( -0.000 -0.000 1.930) 1.930 1.789 ( -0.000 0.000 -1.335) 1.335 1.789 ( 0.000 -0.000 1.335) 1.335 2.188 ( 0.000 0.000 -6.330) 6.330 2.188 ( -0.000 0.000 -6.330) 6.330 2.188 ( 0.000 0.000 6.330) 6.330 2.188 ( -0.000 0.000 6.330) 6.330 2.282 ( -0.000 0.000 -2.726) 2.726 2.282 ( 0.000 0.000 -2.726) 2.726 2.282 ( 0.000 0.000 2.726) 2.726 2.282 ( 0.000 0.000 2.726) 2.726 2.294 ( 0.000 0.000 -2.130) 2.130 2.294 ( 0.000 -0.000 2.130) 2.130 2.706 ( -0.000 0.000 -2.372) 2.372 2.706 ( -0.000 0.000 -2.372) 2.372 2.706 ( -0.000 0.000 2.372) 2.372 2.706 ( 0.000 -0.000 2.372) 2.372 2.791 ( -0.000 0.000 -2.577) 2.577 2.791 ( 0.000 0.000 2.577) 2.577 2.849 ( -0.000 -0.000 -1.250) 1.250 2.849 ( 0.000 0.000 1.250) 1.250 3.012 ( 0.000 -0.000 -4.074) 4.074 3.012 ( 0.000 0.000 -4.074) 4.074 3.012 ( 0.000 -0.000 4.074) 4.074 3.012 ( 0.000 -0.000 4.074) 4.074 3.285 ( -0.000 0.000 -4.519) 4.519 3.285 ( 0.000 -0.000 4.519) 4.519 3.473 ( 0.000 0.000 -2.343) 2.343 3.473 ( -0.000 0.000 -2.343) 2.343 3.473 ( -0.000 0.000 2.343) 2.343 3.473 ( 0.000 -0.000 2.343) 2.343 3.513 ( 0.000 -0.000 -0.461) 0.461 3.513 ( -0.000 0.000 -0.461) 0.461 3.513 ( 0.000 0.000 0.461) 0.461 3.513 ( 0.000 -0.000 0.461) 0.461 3.604 ( 0.000 -0.000 -1.757) 1.757 3.604 ( -0.000 -0.000 1.757) 1.757 3.909 ( 0.000 -0.000 -5.107) 5.107 3.909 ( -0.000 -0.000 5.107) 5.107 3.915 ( -0.000 -0.000 -2.027) 2.027 3.915 ( -0.000 0.000 2.027) 2.027 3.957 ( 0.000 0.000 -2.111) 2.111 3.957 ( -0.000 0.000 -2.111) 2.111 3.957 ( -0.000 0.000 2.111) 2.111 3.957 ( 0.000 0.000 2.111) 2.111 6.857 ( 0.000 -0.000 -0.880) 0.880 6.857 ( 0.000 -0.000 0.880) 0.880 6.976 ( 0.000 0.000 -0.366) 0.366 6.976 ( 0.000 0.000 -0.366) 0.366 6.976 ( 0.000 -0.000 0.366) 0.366 6.976 ( 0.000 0.000 0.366) 0.366 ======================= Grid point 95 (17/20) ======================= q-point: ( 0.20 0.00 -0.50) 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 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 3.806 2.197 -10.529) 11.409 0.831 ( 3.806 2.197 10.529) 11.409 0.839 ( 3.505 2.024 -11.050) 11.768 0.839 ( 3.505 2.024 11.050) 11.768 1.113 ( -3.558 -2.054 -5.558) 6.912 1.113 ( -3.558 -2.054 5.558) 6.912 1.211 ( -1.817 -1.049 -4.976) 5.400 1.211 ( -1.817 -1.049 4.976) 5.400 1.350 ( 4.176 2.411 -2.692) 5.522 1.350 ( 4.176 2.411 2.692) 5.522 1.503 ( -0.534 -0.309 -4.786) 4.826 1.503 ( -0.534 -0.309 4.786) 4.826 1.591 ( 4.994 2.884 -3.212) 6.601 1.591 ( 4.994 2.884 3.212) 6.601 1.729 ( 3.019 1.743 -1.208) 3.690 1.729 ( 3.019 1.743 1.208) 3.690 1.791 ( 0.813 0.469 -2.480) 2.652 1.791 ( 0.813 0.469 2.480) 2.652 2.149 ( -3.173 -1.832 -5.501) 6.609 2.149 ( -3.173 -1.832 5.501) 6.609 2.150 ( -3.111 -1.796 -4.180) 5.512 2.150 ( -3.111 -1.796 4.180) 5.512 2.245 ( -1.463 -0.845 -1.307) 2.136 2.245 ( -1.463 -0.845 1.307) 2.136 2.278 ( -0.078 -0.045 -2.374) 2.376 2.278 ( -0.078 -0.045 2.374) 2.376 2.308 ( 0.058 0.034 -0.661) 0.664 2.308 ( 0.058 0.034 0.661) 0.664 2.690 ( -1.106 -0.639 -1.839) 2.239 2.690 ( -1.106 -0.639 1.839) 2.239 2.703 ( 0.001 0.001 -1.714) 1.714 2.703 ( 0.001 0.001 1.714) 1.714 2.833 ( 3.136 1.811 -1.658) 3.983 2.833 ( 3.136 1.811 1.658) 3.983 2.882 ( 1.886 1.089 -0.819) 2.327 2.882 ( 1.886 1.089 0.819) 2.327 3.028 ( 0.941 0.543 -2.258) 2.506 3.028 ( 0.941 0.543 2.258) 2.506 3.048 ( 2.391 1.381 -4.119) 4.959 3.048 ( 2.391 1.381 4.119) 4.959 3.232 ( -3.114 -1.798 -2.941) 4.645 3.232 ( -3.114 -1.798 2.941) 4.645 3.417 ( -3.844 -2.220 -2.131) 4.924 3.417 ( -3.844 -2.220 2.131) 4.924 3.430 ( -3.054 -1.763 -2.019) 4.064 3.430 ( -3.054 -1.763 2.019) 4.064 3.481 ( -2.293 -1.324 -3.716) 4.563 3.481 ( -2.293 -1.324 3.716) 4.563 3.501 ( -0.268 -0.155 -4.185) 4.196 3.501 ( -0.268 -0.155 4.185) 4.196 3.663 ( 3.041 1.756 -1.088) 3.676 3.663 ( 3.041 1.756 1.088) 3.676 3.849 ( -2.768 -1.598 -1.191) 3.411 3.849 ( -2.768 -1.598 1.191) 3.411 3.903 ( -0.089 -0.052 -1.400) 1.404 3.903 ( -0.089 -0.052 1.400) 1.404 3.989 ( 1.804 1.042 -0.826) 2.241 3.989 ( 1.804 1.042 0.826) 2.241 4.023 ( 2.823 1.630 -0.455) 3.292 4.023 ( 2.823 1.630 0.455) 3.292 6.856 ( -0.027 -0.016 -0.733) 0.734 6.856 ( -0.027 -0.016 0.733) 0.734 6.976 ( 0.001 0.001 -0.315) 0.315 6.976 ( 0.001 0.001 0.315) 0.315 6.976 ( 0.020 0.012 -0.298) 0.299 6.976 ( 0.020 0.012 0.298) 0.299 ======================= Grid point 97 (18/20) ======================= q-point: ( 0.40 0.00 -0.50) 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 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.596 0.344 -7.577) 7.608 0.892 ( 0.596 0.344 7.577) 7.608 0.940 ( 3.906 2.255 -7.595) 8.833 0.940 ( 3.906 2.255 7.595) 8.833 1.072 ( -0.127 -0.073 -3.840) 3.843 1.072 ( -0.127 -0.073 3.840) 3.843 1.145 ( -2.877 -1.661 -7.498) 8.201 1.145 ( -2.877 -1.661 7.498) 8.201 1.442 ( 2.770 1.599 -3.053) 4.422 1.442 ( 2.770 1.599 3.053) 4.422 1.492 ( -0.227 -0.131 -3.632) 3.642 1.492 ( -0.227 -0.131 3.632) 3.642 1.652 ( -0.129 -0.074 -1.647) 1.654 1.652 ( -0.129 -0.074 1.647) 1.654 1.820 ( 3.332 1.924 -2.581) 4.633 1.820 ( 3.332 1.924 2.581) 4.633 1.876 ( 4.832 2.790 -2.913) 6.294 1.876 ( 4.832 2.790 2.913) 6.294 2.054 ( -3.439 -1.986 -3.672) 5.409 2.054 ( -3.439 -1.986 3.672) 5.409 2.062 ( -3.160 -1.825 -2.245) 4.284 2.062 ( -3.160 -1.825 2.245) 4.284 2.213 ( -1.023 -0.591 -1.487) 1.899 2.213 ( -1.023 -0.591 1.487) 1.899 2.280 ( 0.146 0.084 -1.702) 1.711 2.280 ( 0.146 0.084 1.702) 1.711 2.303 ( -0.285 -0.164 -0.348) 0.479 2.303 ( -0.285 -0.164 0.348) 0.479 2.666 ( -0.609 -0.352 -1.467) 1.627 2.666 ( -0.609 -0.352 1.467) 1.627 2.705 ( 0.061 0.035 -1.898) 1.899 2.705 ( 0.061 0.035 1.898) 1.899 2.915 ( 0.611 0.353 -1.049) 1.264 2.915 ( 0.611 0.353 1.049) 1.264 2.916 ( 2.567 1.482 -0.644) 3.034 2.916 ( 2.567 1.482 0.644) 3.034 3.025 ( -1.046 -0.604 -1.154) 1.670 3.025 ( -1.046 -0.604 1.154) 1.670 3.100 ( 1.206 0.696 -2.493) 2.856 3.100 ( 1.206 0.696 2.493) 2.856 3.209 ( 1.588 0.917 -1.740) 2.528 3.209 ( 1.588 0.917 1.740) 2.528 3.319 ( -3.511 -2.027 -1.218) 4.233 3.319 ( -3.511 -2.027 1.218) 4.233 3.358 ( -1.896 -1.095 -1.640) 2.736 3.358 ( -1.896 -1.095 1.640) 2.736 3.422 ( -1.854 -1.070 -3.923) 4.469 3.422 ( -1.854 -1.070 3.923) 4.469 3.492 ( -0.327 -0.189 -3.647) 3.667 3.492 ( -0.327 -0.189 3.647) 3.667 3.722 ( 1.443 0.833 -1.551) 2.277 3.722 ( 1.443 0.833 1.551) 2.277 3.799 ( -1.176 -0.679 -1.452) 1.988 3.799 ( -1.176 -0.679 1.452) 1.988 3.905 ( 0.125 0.072 -1.790) 1.796 3.905 ( 0.125 0.072 1.790) 1.796 4.024 ( 0.804 0.464 -1.885) 2.102 4.024 ( 0.804 0.464 1.885) 2.102 4.073 ( 1.055 0.609 -0.617) 1.366 4.073 ( 1.055 0.609 0.617) 1.366 6.856 ( -0.017 -0.010 -0.391) 0.392 6.856 ( -0.017 -0.010 0.391) 0.392 6.976 ( 0.001 0.000 -0.206) 0.206 6.976 ( 0.001 0.000 0.206) 0.206 6.977 ( 0.012 0.007 -0.127) 0.128 6.977 ( 0.012 0.007 0.127) 0.128 ======================= Grid point 105 (19/20) ======================= q-point: ( 0.20 0.20 -0.50) 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 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 1.276 2.210 -4.464) 5.142 0.890 ( 1.276 2.210 4.464) 5.142 0.910 ( 2.224 3.853 -3.226) 5.495 0.910 ( 2.224 3.853 3.226) 5.495 1.047 ( -1.504 -2.605 -4.059) 5.052 1.047 ( -1.504 -2.605 4.059) 5.052 1.226 ( 0.605 1.049 -3.313) 3.528 1.226 ( 0.605 1.049 3.313) 3.528 1.360 ( -0.192 -0.333 -1.753) 1.795 1.360 ( -0.192 -0.333 1.753) 1.795 1.556 ( 1.532 2.653 -0.090) 3.065 1.556 ( 1.532 2.653 0.090) 3.065 1.625 ( 0.877 1.519 -1.237) 2.146 1.625 ( 0.877 1.519 1.237) 2.146 1.766 ( 0.625 1.083 -0.006) 1.250 1.766 ( 0.625 1.083 0.006) 1.250 1.868 ( 3.553 6.155 -2.925) 7.685 1.868 ( 3.553 6.155 2.925) 7.685 2.065 ( -2.997 -5.190 -3.039) 6.720 2.065 ( -2.997 -5.190 3.039) 6.720 2.103 ( -1.104 -1.912 -1.542) 2.693 2.103 ( -1.104 -1.912 1.542) 2.693 2.213 ( -1.098 -1.902 -1.753) 2.810 2.213 ( -1.098 -1.902 1.753) 2.810 2.262 ( -0.572 -0.990 -0.479) 1.240 2.262 ( -0.572 -0.990 0.479) 1.240 2.328 ( 0.763 1.321 -1.452) 2.106 2.328 ( 0.763 1.321 1.452) 2.106 2.647 ( -1.334 -2.311 -0.718) 2.763 2.647 ( -1.334 -2.311 0.718) 2.763 2.729 ( 0.799 1.384 -0.689) 1.741 2.729 ( 0.799 1.384 0.689) 1.741 2.860 ( 0.542 0.939 -0.655) 1.266 2.860 ( 0.542 0.939 0.655) 1.266 2.952 ( 2.076 3.595 -0.456) 4.176 2.952 ( 2.076 3.595 0.456) 4.176 3.017 ( -0.278 -0.482 -0.392) 0.681 3.017 ( -0.278 -0.482 0.392) 0.681 3.100 ( 1.212 2.099 -2.636) 3.581 3.100 ( 1.212 2.099 2.636) 3.581 3.197 ( -0.167 -0.289 -1.327) 1.368 3.197 ( -0.167 -0.289 1.327) 1.368 3.335 ( -2.572 -4.455 -0.774) 5.202 3.335 ( -2.572 -4.455 0.774) 5.202 3.390 ( -1.165 -2.018 -0.104) 2.333 3.390 ( -1.165 -2.018 0.104) 2.333 3.422 ( -1.733 -3.001 -1.467) 3.763 3.422 ( -1.733 -3.001 1.467) 3.763 3.496 ( -0.351 -0.609 -4.759) 4.810 3.496 ( -0.351 -0.609 4.759) 4.810 3.709 ( 1.062 1.839 -1.849) 2.816 3.709 ( 1.062 1.839 1.849) 2.816 3.802 ( -1.104 -1.913 -1.432) 2.632 3.802 ( -1.104 -1.913 1.432) 2.632 3.913 ( 0.372 0.644 -0.992) 1.240 3.913 ( 0.372 0.644 0.992) 1.240 4.019 ( 0.818 1.417 -1.642) 2.318 4.019 ( 0.818 1.417 1.642) 2.318 4.062 ( 0.840 1.454 -0.284) 1.703 4.062 ( 0.840 1.454 0.284) 1.703 6.856 ( -0.015 -0.025 -0.476) 0.477 6.856 ( -0.015 -0.025 0.476) 0.477 6.976 ( 0.005 0.009 -0.217) 0.217 6.976 ( 0.005 0.009 0.217) 0.217 6.976 ( 0.006 0.011 -0.176) 0.176 6.976 ( 0.006 0.011 0.176) 0.176 ======================= Grid point 107 (20/20) ======================= q-point: ( 0.40 0.20 -0.50) 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 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -0.710 1.230 -4.089) 4.329 0.910 ( -0.710 1.230 4.089) 4.329 0.962 ( 0.707 -1.225 -3.927) 4.174 0.962 ( 0.707 -1.225 3.927) 4.174 1.023 ( 0.413 -0.715 -1.488) 1.701 1.023 ( 0.413 -0.715 1.488) 1.701 1.227 ( -3.212 5.564 -4.856) 8.054 1.227 ( -3.212 5.564 4.856) 8.054 1.368 ( 2.579 -4.466 -1.875) 5.488 1.368 ( 2.579 -4.466 1.875) 5.488 1.561 ( -0.496 0.860 -0.595) 1.158 1.561 ( -0.496 0.860 0.595) 1.158 1.665 ( -1.832 3.173 -0.159) 3.667 1.665 ( -1.832 3.173 0.159) 3.667 1.798 ( 1.499 -2.596 -1.764) 3.478 1.798 ( 1.499 -2.596 1.764) 3.478 1.932 ( 0.381 -0.660 -0.130) 0.773 1.932 ( 0.381 -0.660 0.130) 0.773 1.996 ( 0.126 -0.219 -0.808) 0.847 1.996 ( 0.126 -0.219 0.808) 0.847 2.092 ( -1.549 2.683 -0.382) 3.122 2.092 ( -1.549 2.683 0.382) 3.122 2.180 ( 0.846 -1.465 -0.454) 1.751 2.180 ( 0.846 -1.465 0.454) 1.751 2.248 ( 0.994 -1.722 -0.314) 2.013 2.248 ( 0.994 -1.722 0.314) 2.013 2.346 ( -1.146 1.985 -1.821) 2.927 2.346 ( -1.146 1.985 1.821) 2.927 2.617 ( 1.235 -2.140 -0.161) 2.476 2.617 ( 1.235 -2.140 0.161) 2.476 2.746 ( -1.021 1.768 -0.860) 2.215 2.746 ( -1.021 1.768 0.860) 2.215 2.872 ( 0.768 -1.330 -0.412) 1.590 2.872 ( 0.768 -1.330 0.412) 1.590 2.966 ( 0.286 -0.495 -0.369) 0.680 2.966 ( 0.286 -0.495 0.369) 0.680 3.047 ( -2.153 3.730 -0.259) 4.315 3.047 ( -2.153 3.730 0.259) 4.315 3.122 ( -0.256 0.443 -0.312) 0.599 3.122 ( -0.256 0.443 0.312) 0.599 3.206 ( 0.836 -1.448 -0.690) 1.808 3.206 ( 0.836 -1.448 0.690) 1.808 3.271 ( 0.749 -1.298 -0.828) 1.712 3.271 ( 0.749 -1.298 0.828) 1.712 3.360 ( -0.467 0.809 -0.223) 0.960 3.360 ( -0.467 0.809 0.223) 0.960 3.386 ( 0.890 -1.542 -1.584) 2.383 3.386 ( 0.890 -1.542 1.584) 2.383 3.486 ( 0.208 -0.361 -5.078) 5.095 3.486 ( 0.208 -0.361 5.078) 5.095 3.728 ( 0.138 -0.239 -0.696) 0.748 3.728 ( 0.138 -0.239 0.696) 0.748 3.783 ( 0.194 -0.337 -0.236) 0.454 3.783 ( 0.194 -0.337 0.236) 0.454 3.921 ( -0.442 0.766 -1.833) 2.035 3.921 ( -0.442 0.766 1.833) 2.035 4.037 ( -0.306 0.530 -1.427) 1.552 4.037 ( -0.306 0.530 1.427) 1.552 4.078 ( 0.057 -0.098 -0.601) 0.612 4.078 ( 0.057 -0.098 0.601) 0.612 6.856 ( 0.003 -0.006 -0.182) 0.183 6.856 ( 0.003 -0.006 0.182) 0.183 6.976 ( -0.009 0.016 -0.128) 0.130 6.976 ( -0.009 0.016 0.128) 0.130 6.977 ( 0.007 -0.012 -0.021) 0.025 6.977 ( 0.007 -0.012 0.021) 0.025 =================== 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 3/9900 10.0 40.898 40.898 35.106 -0.000 0.000 0.000 3/9900 20.0 8.770 8.770 8.628 -0.000 0.000 0.000 3/9900 30.0 3.793 3.793 4.242 -0.000 0.000 0.000 3/9900 40.0 2.284 2.284 2.720 -0.000 0.000 0.000 3/9900 50.0 1.622 1.622 2.000 -0.000 0.000 0.000 3/9900 60.0 1.262 1.262 1.588 -0.000 0.000 0.000 3/9900 70.0 1.036 1.036 1.322 -0.000 0.000 0.000 3/9900 80.0 0.882 0.882 1.135 -0.000 0.000 0.000 3/9900 90.0 0.769 0.769 0.996 -0.000 0.000 0.000 3/9900 100.0 0.683 0.683 0.889 -0.000 0.000 0.000 3/9900 110.0 0.615 0.615 0.803 -0.000 0.000 0.000 3/9900 120.0 0.559 0.559 0.732 -0.000 0.000 0.000 3/9900 130.0 0.513 0.513 0.674 -0.000 0.000 0.000 3/9900 140.0 0.474 0.474 0.624 -0.000 0.000 0.000 3/9900 150.0 0.441 0.441 0.581 -0.000 0.000 0.000 3/9900 160.0 0.412 0.412 0.544 -0.000 0.000 0.000 3/9900 170.0 0.387 0.387 0.511 -0.000 0.000 0.000 3/9900 180.0 0.365 0.365 0.482 -0.000 0.000 0.000 3/9900 190.0 0.345 0.345 0.457 -0.000 0.000 0.000 3/9900 200.0 0.328 0.328 0.434 -0.000 0.000 0.000 3/9900 210.0 0.312 0.312 0.413 -0.000 0.000 0.000 3/9900 220.0 0.297 0.297 0.394 -0.000 0.000 0.000 3/9900 230.0 0.284 0.284 0.376 -0.000 0.000 0.000 3/9900 240.0 0.272 0.272 0.361 -0.000 0.000 0.000 3/9900 250.0 0.261 0.261 0.346 -0.000 0.000 0.000 3/9900 260.0 0.251 0.251 0.333 -0.000 0.000 0.000 3/9900 270.0 0.241 0.241 0.320 -0.000 0.000 0.000 3/9900 280.0 0.233 0.233 0.309 -0.000 0.000 0.000 3/9900 290.0 0.224 0.224 0.298 -0.000 0.000 0.000 3/9900 300.0 0.217 0.217 0.288 -0.000 0.000 0.000 3/9900 310.0 0.210 0.210 0.279 -0.000 0.000 0.000 3/9900 320.0 0.203 0.203 0.270 -0.000 0.000 0.000 3/9900 330.0 0.197 0.197 0.262 -0.000 0.000 0.000 3/9900 340.0 0.191 0.191 0.254 -0.000 0.000 0.000 3/9900 350.0 0.186 0.186 0.247 -0.000 0.000 0.000 3/9900 360.0 0.181 0.181 0.240 -0.000 0.000 0.000 3/9900 370.0 0.176 0.176 0.234 -0.000 0.000 0.000 3/9900 380.0 0.171 0.171 0.227 -0.000 0.000 0.000 3/9900 390.0 0.167 0.167 0.222 -0.000 0.000 0.000 3/9900 400.0 0.162 0.162 0.216 -0.000 0.000 0.000 3/9900 410.0 0.158 0.158 0.211 -0.000 0.000 0.000 3/9900 420.0 0.155 0.155 0.206 -0.000 0.000 0.000 3/9900 430.0 0.151 0.151 0.201 -0.000 0.000 0.000 3/9900 440.0 0.148 0.148 0.196 -0.000 0.000 0.000 3/9900 450.0 0.144 0.144 0.192 -0.000 0.000 0.000 3/9900 460.0 0.141 0.141 0.188 -0.000 0.000 0.000 3/9900 470.0 0.138 0.138 0.184 -0.000 0.000 0.000 3/9900 480.0 0.135 0.135 0.180 -0.000 0.000 0.000 3/9900 490.0 0.132 0.132 0.176 -0.000 0.000 0.000 3/9900 500.0 0.130 0.130 0.173 -0.000 0.000 0.000 3/9900 510.0 0.127 0.127 0.170 -0.000 0.000 0.000 3/9900 520.0 0.125 0.125 0.166 -0.000 0.000 0.000 3/9900 530.0 0.122 0.122 0.163 -0.000 0.000 0.000 3/9900 540.0 0.120 0.120 0.160 -0.000 0.000 0.000 3/9900 550.0 0.118 0.118 0.157 -0.000 0.000 0.000 3/9900 560.0 0.116 0.116 0.154 -0.000 0.000 0.000 3/9900 570.0 0.114 0.114 0.152 -0.000 0.000 0.000 3/9900 580.0 0.112 0.112 0.149 -0.000 0.000 0.000 3/9900 590.0 0.110 0.110 0.147 -0.000 0.000 0.000 3/9900 600.0 0.108 0.108 0.144 -0.000 0.000 0.000 3/9900 610.0 0.106 0.106 0.142 -0.000 0.000 0.000 3/9900 620.0 0.105 0.105 0.139 -0.000 0.000 0.000 3/9900 630.0 0.103 0.103 0.137 -0.000 0.000 0.000 3/9900 640.0 0.101 0.101 0.135 -0.000 0.000 0.000 3/9900 650.0 0.100 0.100 0.133 -0.000 0.000 0.000 3/9900 660.0 0.098 0.098 0.131 -0.000 0.000 0.000 3/9900 670.0 0.097 0.097 0.129 -0.000 0.000 0.000 3/9900 680.0 0.095 0.095 0.127 -0.000 0.000 0.000 3/9900 690.0 0.094 0.094 0.125 -0.000 0.000 0.000 3/9900 700.0 0.093 0.093 0.124 -0.000 0.000 0.000 3/9900 710.0 0.091 0.091 0.122 -0.000 0.000 0.000 3/9900 720.0 0.090 0.090 0.120 -0.000 0.000 0.000 3/9900 730.0 0.089 0.089 0.118 -0.000 0.000 0.000 3/9900 740.0 0.088 0.088 0.117 -0.000 0.000 0.000 3/9900 750.0 0.086 0.086 0.115 -0.000 0.000 0.000 3/9900 760.0 0.085 0.085 0.114 -0.000 0.000 0.000 3/9900 770.0 0.084 0.084 0.112 -0.000 0.000 0.000 3/9900 780.0 0.083 0.083 0.111 -0.000 0.000 0.000 3/9900 790.0 0.082 0.082 0.110 -0.000 0.000 0.000 3/9900 800.0 0.081 0.081 0.108 -0.000 0.000 0.000 3/9900 810.0 0.080 0.080 0.107 -0.000 0.000 0.000 3/9900 820.0 0.079 0.079 0.106 -0.000 0.000 0.000 3/9900 830.0 0.078 0.078 0.104 -0.000 0.000 0.000 3/9900 840.0 0.077 0.077 0.103 -0.000 0.000 0.000 3/9900 850.0 0.076 0.076 0.102 -0.000 0.000 0.000 3/9900 860.0 0.075 0.075 0.101 -0.000 0.000 0.000 3/9900 870.0 0.075 0.075 0.099 -0.000 0.000 0.000 3/9900 880.0 0.074 0.074 0.098 -0.000 0.000 0.000 3/9900 890.0 0.073 0.073 0.097 -0.000 0.000 0.000 3/9900 900.0 0.072 0.072 0.096 -0.000 0.000 0.000 3/9900 910.0 0.071 0.071 0.095 -0.000 0.000 0.000 3/9900 920.0 0.071 0.071 0.094 -0.000 0.000 0.000 3/9900 930.0 0.070 0.070 0.093 -0.000 0.000 0.000 3/9900 940.0 0.069 0.069 0.092 -0.000 0.000 0.000 3/9900 950.0 0.068 0.068 0.091 -0.000 0.000 0.000 3/9900 960.0 0.068 0.068 0.090 -0.000 0.000 0.000 3/9900 970.0 0.067 0.067 0.089 -0.000 0.000 0.000 3/9900 980.0 0.066 0.066 0.088 -0.000 0.000 0.000 3/9900 990.0 0.066 0.066 0.087 -0.000 0.000 0.000 3/9900 1000.0 0.065 0.065 0.087 -0.000 0.000 0.000 3/9900 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|