----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:57:34]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.024507330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.024507330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.024507330000000 Atomic positions (fractional): *1 S 0.38315552942319 0.11684447057681 0.88315552942319 32.065 2 S 0.11684447057681 0.88315552942319 0.38315552942319 32.065 3 S 0.88315552942319 0.38315552942319 0.11684447057681 32.065 4 S 0.61684447057681 0.61684447057681 0.61684447057681 32.065 *5 Sb 0.37594777808318 0.37594777808318 0.37594777808318 121.760 6 Sb 0.12405222191682 0.62405222191682 0.87594777808318 121.760 7 Sb 0.87594777808318 0.12405222191682 0.62405222191682 121.760 8 Sb 0.62405222191682 0.87594777808318 0.12405222191682 121.760 *9 Ir 0.98473081003126 0.51526918996874 0.48473081003126 192.217 10 Ir 0.51526918996874 0.48473081003126 0.98473081003126 192.217 11 Ir 0.48473081003126 0.98473081003126 0.51526918996874 192.217 12 Ir 0.01526918996874 0.01526918996874 0.01526918996874 192.217 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.024507330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.024507330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.024507330000000 Atomic positions (fractional): *1 S 0.38315552942319 0.11684447057681 0.88315552942319 32.065 > 1 2 S 0.11684447057681 0.88315552942319 0.38315552942319 32.065 > 2 3 S 0.88315552942319 0.38315552942319 0.11684447057681 32.065 > 3 4 S 0.61684447057681 0.61684447057681 0.61684447057681 32.065 > 4 *5 Sb 0.37594777808318 0.37594777808318 0.37594777808318 121.760 > 5 6 Sb 0.12405222191682 0.62405222191682 0.87594777808318 121.760 > 6 7 Sb 0.87594777808318 0.12405222191682 0.62405222191682 121.760 > 7 8 Sb 0.62405222191682 0.87594777808318 0.12405222191682 121.760 > 8 *9 Ir 0.98473081003126 0.51526918996874 0.48473081003126 192.217 > 9 10 Ir 0.51526918996874 0.48473081003126 0.98473081003126 192.217 > 10 11 Ir 0.48473081003126 0.98473081003126 0.51526918996874 192.217 > 11 12 Ir 0.01526918996874 0.01526918996874 0.01526918996874 192.217 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.049014659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.049014659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049014659999999 Atomic positions (fractional): *1 S 0.19157776471159 0.05842223528841 0.44157776471159 32.065 > 1 2 S 0.69157776471159 0.05842223528841 0.44157776471159 32.065 > 1 3 S 0.19157776471159 0.55842223528841 0.44157776471159 32.065 > 1 4 S 0.69157776471159 0.55842223528841 0.44157776471159 32.065 > 1 5 S 0.19157776471159 0.05842223528841 0.94157776471159 32.065 > 1 6 S 0.69157776471159 0.05842223528841 0.94157776471159 32.065 > 1 7 S 0.19157776471159 0.55842223528841 0.94157776471159 32.065 > 1 8 S 0.69157776471159 0.55842223528841 0.94157776471159 32.065 > 1 9 S 0.05842223528841 0.44157776471159 0.19157776471159 32.065 > 2 10 S 0.55842223528841 0.44157776471159 0.19157776471159 32.065 > 2 11 S 0.05842223528841 0.94157776471159 0.19157776471159 32.065 > 2 12 S 0.55842223528841 0.94157776471159 0.19157776471159 32.065 > 2 13 S 0.05842223528841 0.44157776471159 0.69157776471159 32.065 > 2 14 S 0.55842223528841 0.44157776471159 0.69157776471159 32.065 > 2 15 S 0.05842223528841 0.94157776471159 0.69157776471159 32.065 > 2 16 S 0.55842223528841 0.94157776471159 0.69157776471159 32.065 > 2 17 S 0.44157776471159 0.19157776471159 0.05842223528841 32.065 > 3 18 S 0.94157776471159 0.19157776471159 0.05842223528841 32.065 > 3 19 S 0.44157776471159 0.69157776471159 0.05842223528841 32.065 > 3 20 S 0.94157776471159 0.69157776471159 0.05842223528841 32.065 > 3 21 S 0.44157776471159 0.19157776471159 0.55842223528841 32.065 > 3 22 S 0.94157776471159 0.19157776471159 0.55842223528841 32.065 > 3 23 S 0.44157776471159 0.69157776471159 0.55842223528841 32.065 > 3 24 S 0.94157776471159 0.69157776471159 0.55842223528841 32.065 > 3 25 S 0.30842223528841 0.30842223528841 0.30842223528841 32.065 > 4 26 S 0.80842223528841 0.30842223528841 0.30842223528841 32.065 > 4 27 S 0.30842223528841 0.80842223528841 0.30842223528841 32.065 > 4 28 S 0.80842223528841 0.80842223528841 0.30842223528841 32.065 > 4 29 S 0.30842223528841 0.30842223528841 0.80842223528841 32.065 > 4 30 S 0.80842223528841 0.30842223528841 0.80842223528841 32.065 > 4 31 S 0.30842223528841 0.80842223528841 0.80842223528841 32.065 > 4 32 S 0.80842223528841 0.80842223528841 0.80842223528841 32.065 > 4 *33 Sb 0.18797388904159 0.18797388904159 0.18797388904159 121.760 > 5 34 Sb 0.68797388904159 0.18797388904159 0.18797388904159 121.760 > 5 35 Sb 0.18797388904159 0.68797388904159 0.18797388904159 121.760 > 5 36 Sb 0.68797388904159 0.68797388904159 0.18797388904159 121.760 > 5 37 Sb 0.18797388904159 0.18797388904159 0.68797388904159 121.760 > 5 38 Sb 0.68797388904159 0.18797388904159 0.68797388904159 121.760 > 5 39 Sb 0.18797388904159 0.68797388904159 0.68797388904159 121.760 > 5 40 Sb 0.68797388904159 0.68797388904159 0.68797388904159 121.760 > 5 41 Sb 0.06202611095841 0.31202611095841 0.43797388904159 121.760 > 6 42 Sb 0.56202611095841 0.31202611095841 0.43797388904159 121.760 > 6 43 Sb 0.06202611095841 0.81202611095841 0.43797388904159 121.760 > 6 44 Sb 0.56202611095841 0.81202611095841 0.43797388904159 121.760 > 6 45 Sb 0.06202611095841 0.31202611095841 0.93797388904159 121.760 > 6 46 Sb 0.56202611095841 0.31202611095841 0.93797388904159 121.760 > 6 47 Sb 0.06202611095841 0.81202611095841 0.93797388904159 121.760 > 6 48 Sb 0.56202611095841 0.81202611095841 0.93797388904159 121.760 > 6 49 Sb 0.43797388904159 0.06202611095841 0.31202611095841 121.760 > 7 50 Sb 0.93797388904159 0.06202611095841 0.31202611095841 121.760 > 7 51 Sb 0.43797388904159 0.56202611095841 0.31202611095841 121.760 > 7 52 Sb 0.93797388904159 0.56202611095841 0.31202611095841 121.760 > 7 53 Sb 0.43797388904159 0.06202611095841 0.81202611095841 121.760 > 7 54 Sb 0.93797388904159 0.06202611095841 0.81202611095841 121.760 > 7 55 Sb 0.43797388904159 0.56202611095841 0.81202611095841 121.760 > 7 56 Sb 0.93797388904159 0.56202611095841 0.81202611095841 121.760 > 7 57 Sb 0.31202611095841 0.43797388904159 0.06202611095841 121.760 > 8 58 Sb 0.81202611095841 0.43797388904159 0.06202611095841 121.760 > 8 59 Sb 0.31202611095841 0.93797388904159 0.06202611095841 121.760 > 8 60 Sb 0.81202611095841 0.93797388904159 0.06202611095841 121.760 > 8 61 Sb 0.31202611095841 0.43797388904159 0.56202611095841 121.760 > 8 62 Sb 0.81202611095841 0.43797388904159 0.56202611095841 121.760 > 8 63 Sb 0.31202611095841 0.93797388904159 0.56202611095841 121.760 > 8 64 Sb 0.81202611095841 0.93797388904159 0.56202611095841 121.760 > 8 *65 Ir 0.49236540501563 0.25763459498437 0.24236540501563 192.217 > 9 66 Ir 0.99236540501563 0.25763459498437 0.24236540501563 192.217 > 9 67 Ir 0.49236540501563 0.75763459498437 0.24236540501563 192.217 > 9 68 Ir 0.99236540501563 0.75763459498437 0.24236540501563 192.217 > 9 69 Ir 0.49236540501563 0.25763459498437 0.74236540501563 192.217 > 9 70 Ir 0.99236540501563 0.25763459498437 0.74236540501563 192.217 > 9 71 Ir 0.49236540501563 0.75763459498437 0.74236540501563 192.217 > 9 72 Ir 0.99236540501563 0.75763459498437 0.74236540501563 192.217 > 9 73 Ir 0.25763459498437 0.24236540501563 0.49236540501563 192.217 > 10 74 Ir 0.75763459498437 0.24236540501563 0.49236540501563 192.217 > 10 75 Ir 0.25763459498437 0.74236540501563 0.49236540501563 192.217 > 10 76 Ir 0.75763459498437 0.74236540501563 0.49236540501563 192.217 > 10 77 Ir 0.25763459498437 0.24236540501563 0.99236540501563 192.217 > 10 78 Ir 0.75763459498437 0.24236540501563 0.99236540501563 192.217 > 10 79 Ir 0.25763459498437 0.74236540501563 0.99236540501563 192.217 > 10 80 Ir 0.75763459498437 0.74236540501563 0.99236540501563 192.217 > 10 81 Ir 0.24236540501563 0.49236540501563 0.25763459498437 192.217 > 11 82 Ir 0.74236540501563 0.49236540501563 0.25763459498437 192.217 > 11 83 Ir 0.24236540501563 0.99236540501563 0.25763459498437 192.217 > 11 84 Ir 0.74236540501563 0.99236540501563 0.25763459498437 192.217 > 11 85 Ir 0.24236540501563 0.49236540501563 0.75763459498437 192.217 > 11 86 Ir 0.74236540501563 0.49236540501563 0.75763459498437 192.217 > 11 87 Ir 0.24236540501563 0.99236540501563 0.75763459498437 192.217 > 11 88 Ir 0.74236540501563 0.99236540501563 0.75763459498437 192.217 > 11 89 Ir 0.00763459498437 0.00763459498437 0.00763459498437 192.217 > 12 90 Ir 0.50763459498437 0.00763459498437 0.00763459498437 192.217 > 12 91 Ir 0.00763459498437 0.50763459498437 0.00763459498437 192.217 > 12 92 Ir 0.50763459498437 0.50763459498437 0.00763459498437 192.217 > 12 93 Ir 0.00763459498437 0.00763459498437 0.50763459498437 192.217 > 12 94 Ir 0.50763459498437 0.00763459498437 0.50763459498437 192.217 > 12 95 Ir 0.00763459498437 0.50763459498437 0.50763459498437 192.217 > 12 96 Ir 0.50763459498437 0.50763459498437 0.50763459498437 192.217 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.8502852 0.0000000 0.0000000 0.0000000 16.8502852 0.0000000 0.0000000 0.0000000 16.8502852 -------------------------- Born effective charges -------------------------- 1 S 0.3136527 -0.5370194 -0.0717986 0.0717986 0.3136527 -0.5370194 0.5370194 0.0717986 0.3136527 2 S 0.3136527 -0.5370194 0.0717986 0.0717986 0.3136527 0.5370194 -0.5370194 -0.0717986 0.3136527 3 S 0.3136527 0.5370194 0.0717986 -0.0717986 0.3136527 -0.5370194 -0.5370194 0.0717986 0.3136527 4 S 0.3136527 0.5370194 -0.0717986 -0.0717986 0.3136527 0.5370194 0.5370194 -0.0717986 0.3136527 5 Sb 3.6860853 0.1209864 0.3068662 0.3068662 3.6860853 0.1209864 0.1209864 0.3068662 3.6860853 6 Sb 3.6860853 0.1209864 -0.3068662 0.3068662 3.6860853 -0.1209864 -0.1209864 -0.3068662 3.6860853 7 Sb 3.6860853 -0.1209864 -0.3068662 -0.3068662 3.6860853 0.1209864 -0.1209864 0.3068662 3.6860853 8 Sb 3.6860853 -0.1209864 0.3068662 -0.3068662 3.6860853 -0.1209864 0.1209864 -0.3068662 3.6860853 9 Ir -3.9997379 0.7996195 -0.6885323 0.6885323 -3.9997379 0.7996195 -0.7996195 0.6885323 -3.9997379 10 Ir -3.9997379 0.7996195 0.6885323 0.6885323 -3.9997379 -0.7996195 0.7996195 -0.6885323 -3.9997379 11 Ir -3.9997379 -0.7996195 0.6885323 -0.6885323 -3.9997379 0.7996195 0.7996195 0.6885323 -3.9997379 12 Ir -3.9997379 -0.7996195 -0.6885323 -0.6885323 -3.9997379 -0.7996195 -0.7996195 -0.6885323 -3.9997379 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 444 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 160 - Time: 0.339 Solver_block: 160 / 160 - Time: 0.281 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.733 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 444 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-07 22:57:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:44]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.024507330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.024507330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.024507330000000 Atomic positions (fractional): 1 S 0.38315552942319 0.11684447057681 0.88315552942319 32.065 2 S 0.11684447057681 0.88315552942319 0.38315552942319 32.065 3 S 0.88315552942319 0.38315552942319 0.11684447057681 32.065 4 S 0.61684447057681 0.61684447057681 0.61684447057681 32.065 5 Sb 0.37594777808318 0.37594777808318 0.37594777808318 121.760 6 Sb 0.12405222191682 0.62405222191682 0.87594777808318 121.760 7 Sb 0.87594777808318 0.12405222191682 0.62405222191682 121.760 8 Sb 0.62405222191682 0.87594777808318 0.12405222191682 121.760 9 Ir 0.98473081003126 0.51526918996874 0.48473081003126 192.217 10 Ir 0.51526918996874 0.48473081003126 0.98473081003126 192.217 11 Ir 0.48473081003126 0.98473081003126 0.51526918996874 192.217 12 Ir 0.01526918996874 0.01526918996874 0.01526918996874 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.049014659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.049014659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049014659999999 Atomic positions (fractional): 1 S 0.19157776471159 0.05842223528841 0.44157776471159 32.065 > 1 2 S 0.69157776471159 0.05842223528841 0.44157776471159 32.065 > 1 3 S 0.19157776471159 0.55842223528841 0.44157776471159 32.065 > 1 4 S 0.69157776471159 0.55842223528841 0.44157776471159 32.065 > 1 5 S 0.19157776471159 0.05842223528841 0.94157776471159 32.065 > 1 6 S 0.69157776471159 0.05842223528841 0.94157776471159 32.065 > 1 7 S 0.19157776471159 0.55842223528841 0.94157776471159 32.065 > 1 8 S 0.69157776471159 0.55842223528841 0.94157776471159 32.065 > 1 9 S 0.05842223528841 0.44157776471159 0.19157776471159 32.065 > 9 10 S 0.55842223528841 0.44157776471159 0.19157776471159 32.065 > 9 11 S 0.05842223528841 0.94157776471159 0.19157776471159 32.065 > 9 12 S 0.55842223528841 0.94157776471159 0.19157776471159 32.065 > 9 13 S 0.05842223528841 0.44157776471159 0.69157776471159 32.065 > 9 14 S 0.55842223528841 0.44157776471159 0.69157776471159 32.065 > 9 15 S 0.05842223528841 0.94157776471159 0.69157776471159 32.065 > 9 16 S 0.55842223528841 0.94157776471159 0.69157776471159 32.065 > 9 17 S 0.44157776471159 0.19157776471159 0.05842223528841 32.065 > 17 18 S 0.94157776471159 0.19157776471159 0.05842223528841 32.065 > 17 19 S 0.44157776471159 0.69157776471159 0.05842223528841 32.065 > 17 20 S 0.94157776471159 0.69157776471159 0.05842223528841 32.065 > 17 21 S 0.44157776471159 0.19157776471159 0.55842223528841 32.065 > 17 22 S 0.94157776471159 0.19157776471159 0.55842223528841 32.065 > 17 23 S 0.44157776471159 0.69157776471159 0.55842223528841 32.065 > 17 24 S 0.94157776471159 0.69157776471159 0.55842223528841 32.065 > 17 25 S 0.30842223528841 0.30842223528841 0.30842223528841 32.065 > 25 26 S 0.80842223528841 0.30842223528841 0.30842223528841 32.065 > 25 27 S 0.30842223528841 0.80842223528841 0.30842223528841 32.065 > 25 28 S 0.80842223528841 0.80842223528841 0.30842223528841 32.065 > 25 29 S 0.30842223528841 0.30842223528841 0.80842223528841 32.065 > 25 30 S 0.80842223528841 0.30842223528841 0.80842223528841 32.065 > 25 31 S 0.30842223528841 0.80842223528841 0.80842223528841 32.065 > 25 32 S 0.80842223528841 0.80842223528841 0.80842223528841 32.065 > 25 33 Sb 0.18797388904159 0.18797388904159 0.18797388904159 121.760 > 33 34 Sb 0.68797388904159 0.18797388904159 0.18797388904159 121.760 > 33 35 Sb 0.18797388904159 0.68797388904159 0.18797388904159 121.760 > 33 36 Sb 0.68797388904159 0.68797388904159 0.18797388904159 121.760 > 33 37 Sb 0.18797388904159 0.18797388904159 0.68797388904159 121.760 > 33 38 Sb 0.68797388904159 0.18797388904159 0.68797388904159 121.760 > 33 39 Sb 0.18797388904159 0.68797388904159 0.68797388904159 121.760 > 33 40 Sb 0.68797388904159 0.68797388904159 0.68797388904159 121.760 > 33 41 Sb 0.06202611095841 0.31202611095841 0.43797388904159 121.760 > 41 42 Sb 0.56202611095841 0.31202611095841 0.43797388904159 121.760 > 41 43 Sb 0.06202611095841 0.81202611095841 0.43797388904159 121.760 > 41 44 Sb 0.56202611095841 0.81202611095841 0.43797388904159 121.760 > 41 45 Sb 0.06202611095841 0.31202611095841 0.93797388904159 121.760 > 41 46 Sb 0.56202611095841 0.31202611095841 0.93797388904159 121.760 > 41 47 Sb 0.06202611095841 0.81202611095841 0.93797388904159 121.760 > 41 48 Sb 0.56202611095841 0.81202611095841 0.93797388904159 121.760 > 41 49 Sb 0.43797388904159 0.06202611095841 0.31202611095841 121.760 > 49 50 Sb 0.93797388904159 0.06202611095841 0.31202611095841 121.760 > 49 51 Sb 0.43797388904159 0.56202611095841 0.31202611095841 121.760 > 49 52 Sb 0.93797388904159 0.56202611095841 0.31202611095841 121.760 > 49 53 Sb 0.43797388904159 0.06202611095841 0.81202611095841 121.760 > 49 54 Sb 0.93797388904159 0.06202611095841 0.81202611095841 121.760 > 49 55 Sb 0.43797388904159 0.56202611095841 0.81202611095841 121.760 > 49 56 Sb 0.93797388904159 0.56202611095841 0.81202611095841 121.760 > 49 57 Sb 0.31202611095841 0.43797388904159 0.06202611095841 121.760 > 57 58 Sb 0.81202611095841 0.43797388904159 0.06202611095841 121.760 > 57 59 Sb 0.31202611095841 0.93797388904159 0.06202611095841 121.760 > 57 60 Sb 0.81202611095841 0.93797388904159 0.06202611095841 121.760 > 57 61 Sb 0.31202611095841 0.43797388904159 0.56202611095841 121.760 > 57 62 Sb 0.81202611095841 0.43797388904159 0.56202611095841 121.760 > 57 63 Sb 0.31202611095841 0.93797388904159 0.56202611095841 121.760 > 57 64 Sb 0.81202611095841 0.93797388904159 0.56202611095841 121.760 > 57 65 Ir 0.49236540501563 0.25763459498437 0.24236540501563 192.217 > 65 66 Ir 0.99236540501563 0.25763459498437 0.24236540501563 192.217 > 65 67 Ir 0.49236540501563 0.75763459498437 0.24236540501563 192.217 > 65 68 Ir 0.99236540501563 0.75763459498437 0.24236540501563 192.217 > 65 69 Ir 0.49236540501563 0.25763459498437 0.74236540501563 192.217 > 65 70 Ir 0.99236540501563 0.25763459498437 0.74236540501563 192.217 > 65 71 Ir 0.49236540501563 0.75763459498437 0.74236540501563 192.217 > 65 72 Ir 0.99236540501563 0.75763459498437 0.74236540501563 192.217 > 65 73 Ir 0.25763459498437 0.24236540501563 0.49236540501563 192.217 > 73 74 Ir 0.75763459498437 0.24236540501563 0.49236540501563 192.217 > 73 75 Ir 0.25763459498437 0.74236540501563 0.49236540501563 192.217 > 73 76 Ir 0.75763459498437 0.74236540501563 0.49236540501563 192.217 > 73 77 Ir 0.25763459498437 0.24236540501563 0.99236540501563 192.217 > 73 78 Ir 0.75763459498437 0.24236540501563 0.99236540501563 192.217 > 73 79 Ir 0.25763459498437 0.74236540501563 0.99236540501563 192.217 > 73 80 Ir 0.75763459498437 0.74236540501563 0.99236540501563 192.217 > 73 81 Ir 0.24236540501563 0.49236540501563 0.25763459498437 192.217 > 81 82 Ir 0.74236540501563 0.49236540501563 0.25763459498437 192.217 > 81 83 Ir 0.24236540501563 0.99236540501563 0.25763459498437 192.217 > 81 84 Ir 0.74236540501563 0.99236540501563 0.25763459498437 192.217 > 81 85 Ir 0.24236540501563 0.49236540501563 0.75763459498437 192.217 > 81 86 Ir 0.74236540501563 0.49236540501563 0.75763459498437 192.217 > 81 87 Ir 0.24236540501563 0.99236540501563 0.75763459498437 192.217 > 81 88 Ir 0.74236540501563 0.99236540501563 0.75763459498437 192.217 > 81 89 Ir 0.00763459498437 0.00763459498437 0.00763459498437 192.217 > 89 90 Ir 0.50763459498437 0.00763459498437 0.00763459498437 192.217 > 89 91 Ir 0.00763459498437 0.50763459498437 0.00763459498437 192.217 > 89 92 Ir 0.50763459498437 0.50763459498437 0.00763459498437 192.217 > 89 93 Ir 0.00763459498437 0.00763459498437 0.50763459498437 192.217 > 89 94 Ir 0.50763459498437 0.00763459498437 0.50763459498437 192.217 > 89 95 Ir 0.00763459498437 0.50763459498437 0.50763459498437 192.217 > 89 96 Ir 0.50763459498437 0.50763459498437 0.50763459498437 192.217 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.8502852 0.0000000 0.0000000 0.0000000 16.8502852 0.0000000 0.0000000 0.0000000 16.8502852 -------------------------- Born effective charges -------------------------- 1 S 0.3136527 -0.5370194 -0.0717986 0.0717986 0.3136527 -0.5370194 0.5370194 0.0717986 0.3136527 2 S 0.3136527 -0.5370194 0.0717986 0.0717986 0.3136527 0.5370194 -0.5370194 -0.0717986 0.3136527 3 S 0.3136527 0.5370194 0.0717986 -0.0717986 0.3136527 -0.5370194 -0.5370194 0.0717986 0.3136527 4 S 0.3136527 0.5370194 -0.0717986 -0.0717986 0.3136527 0.5370194 0.5370194 -0.0717986 0.3136527 5 Sb 3.6860853 0.1209864 0.3068662 0.3068662 3.6860853 0.1209864 0.1209864 0.3068662 3.6860853 6 Sb 3.6860853 0.1209864 -0.3068662 0.3068662 3.6860853 -0.1209864 -0.1209864 -0.3068662 3.6860853 7 Sb 3.6860853 -0.1209864 -0.3068662 -0.3068662 3.6860853 0.1209864 -0.1209864 0.3068662 3.6860853 8 Sb 3.6860853 -0.1209864 0.3068662 -0.3068662 3.6860853 -0.1209864 0.1209864 -0.3068662 3.6860853 9 Ir -3.9997379 0.7996195 -0.6885323 0.6885323 -3.9997379 0.7996195 -0.7996195 0.6885323 -3.9997379 10 Ir -3.9997379 0.7996195 0.6885323 0.6885323 -3.9997379 -0.7996195 0.7996195 -0.6885323 -3.9997379 11 Ir -3.9997379 -0.7996195 0.6885323 -0.6885323 -3.9997379 0.7996195 0.7996195 0.6885323 -3.9997379 12 Ir -3.9997379 -0.7996195 -0.6885323 -0.6885323 -3.9997379 -0.7996195 -0.7996195 -0.6885323 -3.9997379 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000007 (yyy) 0.00000007 (yyy) 0.00000007 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000008 (xy) -0.00000008 (xy) 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 2026-01-07 22:57:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:50]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.024507330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.024507330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.024507330000000 Atomic positions (fractional): 1 S 0.38315552942319 0.11684447057681 0.88315552942319 32.065 2 S 0.11684447057681 0.88315552942319 0.38315552942319 32.065 3 S 0.88315552942319 0.38315552942319 0.11684447057681 32.065 4 S 0.61684447057681 0.61684447057681 0.61684447057681 32.065 5 Sb 0.37594777808318 0.37594777808318 0.37594777808318 121.760 6 Sb 0.12405222191682 0.62405222191682 0.87594777808318 121.760 7 Sb 0.87594777808318 0.12405222191682 0.62405222191682 121.760 8 Sb 0.62405222191682 0.87594777808318 0.12405222191682 121.760 9 Ir 0.98473081003126 0.51526918996874 0.48473081003126 192.217 10 Ir 0.51526918996874 0.48473081003126 0.98473081003126 192.217 11 Ir 0.48473081003126 0.98473081003126 0.51526918996874 192.217 12 Ir 0.01526918996874 0.01526918996874 0.01526918996874 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.049014659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.049014659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049014659999999 Atomic positions (fractional): 1 S 0.19157776471159 0.05842223528841 0.44157776471159 32.065 > 1 2 S 0.69157776471159 0.05842223528841 0.44157776471159 32.065 > 1 3 S 0.19157776471159 0.55842223528841 0.44157776471159 32.065 > 1 4 S 0.69157776471159 0.55842223528841 0.44157776471159 32.065 > 1 5 S 0.19157776471159 0.05842223528841 0.94157776471159 32.065 > 1 6 S 0.69157776471159 0.05842223528841 0.94157776471159 32.065 > 1 7 S 0.19157776471159 0.55842223528841 0.94157776471159 32.065 > 1 8 S 0.69157776471159 0.55842223528841 0.94157776471159 32.065 > 1 9 S 0.05842223528841 0.44157776471159 0.19157776471159 32.065 > 9 10 S 0.55842223528841 0.44157776471159 0.19157776471159 32.065 > 9 11 S 0.05842223528841 0.94157776471159 0.19157776471159 32.065 > 9 12 S 0.55842223528841 0.94157776471159 0.19157776471159 32.065 > 9 13 S 0.05842223528841 0.44157776471159 0.69157776471159 32.065 > 9 14 S 0.55842223528841 0.44157776471159 0.69157776471159 32.065 > 9 15 S 0.05842223528841 0.94157776471159 0.69157776471159 32.065 > 9 16 S 0.55842223528841 0.94157776471159 0.69157776471159 32.065 > 9 17 S 0.44157776471159 0.19157776471159 0.05842223528841 32.065 > 17 18 S 0.94157776471159 0.19157776471159 0.05842223528841 32.065 > 17 19 S 0.44157776471159 0.69157776471159 0.05842223528841 32.065 > 17 20 S 0.94157776471159 0.69157776471159 0.05842223528841 32.065 > 17 21 S 0.44157776471159 0.19157776471159 0.55842223528841 32.065 > 17 22 S 0.94157776471159 0.19157776471159 0.55842223528841 32.065 > 17 23 S 0.44157776471159 0.69157776471159 0.55842223528841 32.065 > 17 24 S 0.94157776471159 0.69157776471159 0.55842223528841 32.065 > 17 25 S 0.30842223528841 0.30842223528841 0.30842223528841 32.065 > 25 26 S 0.80842223528841 0.30842223528841 0.30842223528841 32.065 > 25 27 S 0.30842223528841 0.80842223528841 0.30842223528841 32.065 > 25 28 S 0.80842223528841 0.80842223528841 0.30842223528841 32.065 > 25 29 S 0.30842223528841 0.30842223528841 0.80842223528841 32.065 > 25 30 S 0.80842223528841 0.30842223528841 0.80842223528841 32.065 > 25 31 S 0.30842223528841 0.80842223528841 0.80842223528841 32.065 > 25 32 S 0.80842223528841 0.80842223528841 0.80842223528841 32.065 > 25 33 Sb 0.18797388904159 0.18797388904159 0.18797388904159 121.760 > 33 34 Sb 0.68797388904159 0.18797388904159 0.18797388904159 121.760 > 33 35 Sb 0.18797388904159 0.68797388904159 0.18797388904159 121.760 > 33 36 Sb 0.68797388904159 0.68797388904159 0.18797388904159 121.760 > 33 37 Sb 0.18797388904159 0.18797388904159 0.68797388904159 121.760 > 33 38 Sb 0.68797388904159 0.18797388904159 0.68797388904159 121.760 > 33 39 Sb 0.18797388904159 0.68797388904159 0.68797388904159 121.760 > 33 40 Sb 0.68797388904159 0.68797388904159 0.68797388904159 121.760 > 33 41 Sb 0.06202611095841 0.31202611095841 0.43797388904159 121.760 > 41 42 Sb 0.56202611095841 0.31202611095841 0.43797388904159 121.760 > 41 43 Sb 0.06202611095841 0.81202611095841 0.43797388904159 121.760 > 41 44 Sb 0.56202611095841 0.81202611095841 0.43797388904159 121.760 > 41 45 Sb 0.06202611095841 0.31202611095841 0.93797388904159 121.760 > 41 46 Sb 0.56202611095841 0.31202611095841 0.93797388904159 121.760 > 41 47 Sb 0.06202611095841 0.81202611095841 0.93797388904159 121.760 > 41 48 Sb 0.56202611095841 0.81202611095841 0.93797388904159 121.760 > 41 49 Sb 0.43797388904159 0.06202611095841 0.31202611095841 121.760 > 49 50 Sb 0.93797388904159 0.06202611095841 0.31202611095841 121.760 > 49 51 Sb 0.43797388904159 0.56202611095841 0.31202611095841 121.760 > 49 52 Sb 0.93797388904159 0.56202611095841 0.31202611095841 121.760 > 49 53 Sb 0.43797388904159 0.06202611095841 0.81202611095841 121.760 > 49 54 Sb 0.93797388904159 0.06202611095841 0.81202611095841 121.760 > 49 55 Sb 0.43797388904159 0.56202611095841 0.81202611095841 121.760 > 49 56 Sb 0.93797388904159 0.56202611095841 0.81202611095841 121.760 > 49 57 Sb 0.31202611095841 0.43797388904159 0.06202611095841 121.760 > 57 58 Sb 0.81202611095841 0.43797388904159 0.06202611095841 121.760 > 57 59 Sb 0.31202611095841 0.93797388904159 0.06202611095841 121.760 > 57 60 Sb 0.81202611095841 0.93797388904159 0.06202611095841 121.760 > 57 61 Sb 0.31202611095841 0.43797388904159 0.56202611095841 121.760 > 57 62 Sb 0.81202611095841 0.43797388904159 0.56202611095841 121.760 > 57 63 Sb 0.31202611095841 0.93797388904159 0.56202611095841 121.760 > 57 64 Sb 0.81202611095841 0.93797388904159 0.56202611095841 121.760 > 57 65 Ir 0.49236540501563 0.25763459498437 0.24236540501563 192.217 > 65 66 Ir 0.99236540501563 0.25763459498437 0.24236540501563 192.217 > 65 67 Ir 0.49236540501563 0.75763459498437 0.24236540501563 192.217 > 65 68 Ir 0.99236540501563 0.75763459498437 0.24236540501563 192.217 > 65 69 Ir 0.49236540501563 0.25763459498437 0.74236540501563 192.217 > 65 70 Ir 0.99236540501563 0.25763459498437 0.74236540501563 192.217 > 65 71 Ir 0.49236540501563 0.75763459498437 0.74236540501563 192.217 > 65 72 Ir 0.99236540501563 0.75763459498437 0.74236540501563 192.217 > 65 73 Ir 0.25763459498437 0.24236540501563 0.49236540501563 192.217 > 73 74 Ir 0.75763459498437 0.24236540501563 0.49236540501563 192.217 > 73 75 Ir 0.25763459498437 0.74236540501563 0.49236540501563 192.217 > 73 76 Ir 0.75763459498437 0.74236540501563 0.49236540501563 192.217 > 73 77 Ir 0.25763459498437 0.24236540501563 0.99236540501563 192.217 > 73 78 Ir 0.75763459498437 0.24236540501563 0.99236540501563 192.217 > 73 79 Ir 0.25763459498437 0.74236540501563 0.99236540501563 192.217 > 73 80 Ir 0.75763459498437 0.74236540501563 0.99236540501563 192.217 > 73 81 Ir 0.24236540501563 0.49236540501563 0.25763459498437 192.217 > 81 82 Ir 0.74236540501563 0.49236540501563 0.25763459498437 192.217 > 81 83 Ir 0.24236540501563 0.99236540501563 0.25763459498437 192.217 > 81 84 Ir 0.74236540501563 0.99236540501563 0.25763459498437 192.217 > 81 85 Ir 0.24236540501563 0.49236540501563 0.75763459498437 192.217 > 81 86 Ir 0.74236540501563 0.49236540501563 0.75763459498437 192.217 > 81 87 Ir 0.24236540501563 0.99236540501563 0.75763459498437 192.217 > 81 88 Ir 0.74236540501563 0.99236540501563 0.75763459498437 192.217 > 81 89 Ir 0.00763459498437 0.00763459498437 0.00763459498437 192.217 > 89 90 Ir 0.50763459498437 0.00763459498437 0.00763459498437 192.217 > 89 91 Ir 0.00763459498437 0.50763459498437 0.00763459498437 192.217 > 89 92 Ir 0.50763459498437 0.50763459498437 0.00763459498437 192.217 > 89 93 Ir 0.00763459498437 0.00763459498437 0.50763459498437 192.217 > 89 94 Ir 0.50763459498437 0.00763459498437 0.50763459498437 192.217 > 89 95 Ir 0.00763459498437 0.50763459498437 0.50763459498437 192.217 > 89 96 Ir 0.50763459498437 0.50763459498437 0.50763459498437 192.217 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.8502852 0.0000000 0.0000000 0.0000000 16.8502852 0.0000000 0.0000000 0.0000000 16.8502852 -------------------------- Born effective charges -------------------------- 1 S 0.3136527 -0.5370194 -0.0717986 0.0717986 0.3136527 -0.5370194 0.5370194 0.0717986 0.3136527 2 S 0.3136527 -0.5370194 0.0717986 0.0717986 0.3136527 0.5370194 -0.5370194 -0.0717986 0.3136527 3 S 0.3136527 0.5370194 0.0717986 -0.0717986 0.3136527 -0.5370194 -0.5370194 0.0717986 0.3136527 4 S 0.3136527 0.5370194 -0.0717986 -0.0717986 0.3136527 0.5370194 0.5370194 -0.0717986 0.3136527 5 Sb 3.6860853 0.1209864 0.3068662 0.3068662 3.6860853 0.1209864 0.1209864 0.3068662 3.6860853 6 Sb 3.6860853 0.1209864 -0.3068662 0.3068662 3.6860853 -0.1209864 -0.1209864 -0.3068662 3.6860853 7 Sb 3.6860853 -0.1209864 -0.3068662 -0.3068662 3.6860853 0.1209864 -0.1209864 0.3068662 3.6860853 8 Sb 3.6860853 -0.1209864 0.3068662 -0.3068662 3.6860853 -0.1209864 0.1209864 -0.3068662 3.6860853 9 Ir -3.9997379 0.7996195 -0.6885323 0.6885323 -3.9997379 0.7996195 -0.7996195 0.6885323 -3.9997379 10 Ir -3.9997379 0.7996195 0.6885323 0.6885323 -3.9997379 -0.7996195 0.7996195 -0.6885323 -3.9997379 11 Ir -3.9997379 -0.7996195 0.6885323 -0.6885323 -3.9997379 0.7996195 0.7996195 0.6885323 -3.9997379 12 Ir -3.9997379 -0.7996195 -0.6885323 -0.6885323 -3.9997379 -0.7996195 -0.7996195 -0.6885323 -3.9997379 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yyy) 0.00000007 (yyy) 0.00000007 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 8 8 8 ] 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: 0.69, Number of G-points: 305, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 45 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 3.163 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 10.017 ( 0.000 0.000 0.000) 0.000 10.017 ( 0.000 0.000 0.000) 0.000 10.017 ( 0.000 0.000 0.000) 0.000 10.111 ( 0.000 0.000 0.000) 0.000 10.701 ( 0.000 0.000 0.000) 0.000 10.701 ( 0.000 0.000 0.000) 0.000 10.701 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 27.477 0.000 0.000) 27.477 0.580 ( 27.654 0.000 0.000) 27.654 1.144 ( 53.307 0.000 0.000) 53.307 3.150 ( -2.318 0.000 0.000) 2.318 3.220 ( -9.384 0.000 0.000) 9.384 3.290 ( 3.212 0.000 0.000) 3.212 3.404 ( 8.923 0.000 0.000) 8.923 3.518 ( -0.370 0.000 0.000) 0.370 3.596 ( 4.487 0.000 0.000) 4.487 4.561 ( -7.158 0.000 0.000) 7.158 4.621 ( -5.690 0.000 0.000) 5.690 4.704 ( -3.217 0.000 0.000) 3.217 4.879 ( -2.218 0.000 0.000) 2.218 4.905 ( -0.416 0.000 0.000) 0.416 5.008 ( 1.662 0.000 0.000) 1.662 5.087 ( -1.071 0.000 0.000) 1.071 6.219 ( 1.782 0.000 0.000) 1.782 6.221 ( 1.926 0.000 0.000) 1.926 6.309 ( -0.675 0.000 0.000) 0.675 6.363 ( 1.739 0.000 0.000) 1.739 6.567 ( -0.042 0.000 0.000) 0.042 6.711 ( -3.258 0.000 0.000) 3.258 6.800 ( 0.973 0.000 0.000) 0.973 7.070 ( -2.528 0.000 0.000) 2.528 9.254 ( -2.484 0.000 0.000) 2.484 9.286 ( -0.060 0.000 0.000) 0.060 9.445 ( -4.640 0.000 0.000) 4.640 9.513 ( -1.169 0.000 0.000) 1.169 9.554 ( 2.876 0.000 0.000) 2.876 9.993 ( -2.587 0.000 0.000) 2.587 9.997 ( -1.088 0.000 0.000) 1.088 10.048 ( 1.667 0.000 0.000) 1.667 10.179 ( 4.282 0.000 0.000) 4.282 10.623 ( -4.379 0.000 0.000) 4.379 10.699 ( -0.393 0.000 0.000) 0.393 10.739 ( 0.787 0.000 0.000) 0.787 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 26.416 0.000 0.000) 26.416 1.147 ( 26.972 0.000 0.000) 26.972 2.159 ( 42.015 0.000 0.000) 42.015 2.976 ( -13.677 0.000 0.000) 13.677 3.036 ( -7.543 0.000 0.000) 7.543 3.400 ( 6.917 0.000 0.000) 6.917 3.562 ( 4.590 0.000 0.000) 4.590 3.628 ( 11.720 0.000 0.000) 11.720 3.695 ( 5.221 0.000 0.000) 5.221 4.393 ( -8.915 0.000 0.000) 8.915 4.467 ( -8.598 0.000 0.000) 8.598 4.564 ( -9.063 0.000 0.000) 9.063 4.842 ( -2.492 0.000 0.000) 2.492 4.881 ( -1.922 0.000 0.000) 1.922 5.024 ( 0.003 0.000 0.000) 0.003 5.061 ( -1.333 0.000 0.000) 1.333 6.263 ( 2.263 0.000 0.000) 2.263 6.268 ( 2.334 0.000 0.000) 2.334 6.302 ( -0.006 0.000 0.000) 0.006 6.395 ( 1.097 0.000 0.000) 1.097 6.566 ( -0.015 0.000 0.000) 0.015 6.641 ( -3.202 0.000 0.000) 3.202 6.815 ( 0.569 0.000 0.000) 0.569 7.003 ( -3.702 0.000 0.000) 3.702 9.203 ( -2.073 0.000 0.000) 2.073 9.276 ( -0.860 0.000 0.000) 0.860 9.336 ( -5.411 0.000 0.000) 5.411 9.469 ( -2.981 0.000 0.000) 2.981 9.631 ( 4.379 0.000 0.000) 4.379 9.960 ( -2.587 0.000 0.000) 2.587 9.962 ( -0.303 0.000 0.000) 0.303 10.074 ( 0.559 0.000 0.000) 0.559 10.265 ( 3.965 0.000 0.000) 3.965 10.533 ( -4.064 0.000 0.000) 4.064 10.690 ( -0.385 0.000 0.000) 0.385 10.739 ( -0.686 0.000 0.000) 0.686 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 24.493 0.000 0.000) 24.493 1.695 ( 25.674 0.000 0.000) 25.674 2.509 ( -11.035 0.000 0.000) 11.035 2.643 ( -18.747 0.000 0.000) 18.747 3.215 ( 27.617 0.000 0.000) 27.617 3.556 ( 7.334 0.000 0.000) 7.334 3.669 ( 4.728 0.000 0.000) 4.728 3.827 ( 7.596 0.000 0.000) 7.596 3.834 ( 6.341 0.000 0.000) 6.341 4.193 ( -10.478 0.000 0.000) 10.478 4.289 ( -7.695 0.000 0.000) 7.695 4.363 ( -9.671 0.000 0.000) 9.671 4.772 ( -3.347 0.000 0.000) 3.347 4.825 ( -3.397 0.000 0.000) 3.397 5.017 ( -0.437 0.000 0.000) 0.437 5.033 ( -1.311 0.000 0.000) 1.311 6.304 ( 1.357 0.000 0.000) 1.357 6.308 ( 0.494 0.000 0.000) 0.494 6.313 ( 2.096 0.000 0.000) 2.096 6.397 ( -1.063 0.000 0.000) 1.063 6.568 ( 0.144 0.000 0.000) 0.144 6.590 ( -1.549 0.000 0.000) 1.549 6.831 ( 1.200 0.000 0.000) 1.200 6.928 ( -3.368 0.000 0.000) 3.368 9.176 ( -0.498 0.000 0.000) 0.498 9.237 ( -3.841 0.000 0.000) 3.841 9.266 ( 0.481 0.000 0.000) 0.481 9.393 ( -4.214 0.000 0.000) 4.214 9.727 ( 4.549 0.000 0.000) 4.549 9.892 ( -3.702 0.000 0.000) 3.702 9.977 ( 1.647 0.000 0.000) 1.647 10.066 ( -1.368 0.000 0.000) 1.368 10.341 ( 3.325 0.000 0.000) 3.325 10.461 ( -2.945 0.000 0.000) 2.945 10.687 ( 0.121 0.000 0.000) 0.121 10.718 ( -1.147 0.000 0.000) 1.147 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( -21.289 0.000 0.000) 21.289 2.140 ( 21.289 0.000 0.000) 21.289 2.204 ( -23.191 0.000 0.000) 23.191 2.204 ( 23.191 0.000 0.000) 23.191 3.640 ( -3.470 0.000 0.000) 3.470 3.640 ( 3.470 0.000 0.000) 3.470 3.790 ( -10.830 0.000 0.000) 10.830 3.790 ( 10.830 0.000 0.000) 10.830 3.988 ( -7.656 0.000 0.000) 7.656 3.988 ( 7.656 0.000 0.000) 7.656 4.213 ( -2.398 0.000 0.000) 2.398 4.213 ( 2.398 0.000 0.000) 2.398 4.757 ( -2.226 0.000 0.000) 2.226 4.757 ( 2.226 0.000 0.000) 2.226 5.014 ( -0.344 0.000 0.000) 0.344 5.014 ( 0.344 0.000 0.000) 0.344 6.316 ( -0.067 0.000 0.000) 0.067 6.316 ( 0.067 0.000 0.000) 0.067 6.358 ( -2.269 0.000 0.000) 2.269 6.358 ( 2.269 0.000 0.000) 2.269 6.573 ( -0.396 0.000 0.000) 0.396 6.573 ( 0.396 0.000 0.000) 0.396 6.868 ( -2.336 0.000 0.000) 2.336 6.868 ( 2.336 0.000 0.000) 2.336 9.183 ( -1.360 0.000 0.000) 1.360 9.183 ( 1.360 0.000 0.000) 1.360 9.308 ( -3.460 0.000 0.000) 3.460 9.308 ( 3.460 0.000 0.000) 3.460 9.814 ( -3.884 0.000 0.000) 3.884 9.814 ( 3.884 0.000 0.000) 3.884 10.023 ( -2.474 0.000 0.000) 2.474 10.023 ( 2.474 0.000 0.000) 2.474 10.404 ( -2.741 0.000 0.000) 2.741 10.404 ( 2.741 0.000 0.000) 2.741 10.696 ( -0.815 0.000 0.000) 0.815 10.696 ( 0.815 0.000 0.000) 0.815 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 19.433 19.712 0.000) 27.681 1.007 ( 23.258 23.610 0.000) 33.141 1.483 ( 33.987 33.610 0.000) 47.799 3.139 ( -2.251 -1.498 0.000) 2.704 3.215 ( -0.942 -0.571 0.000) 1.102 3.299 ( -0.854 -2.704 0.000) 2.836 3.423 ( 3.736 5.346 0.000) 6.522 3.539 ( 1.363 -1.256 0.000) 1.853 3.601 ( 3.118 4.865 0.000) 5.778 4.496 ( -5.807 -5.544 0.000) 8.028 4.555 ( -5.602 -5.752 0.000) 8.029 4.669 ( -4.313 -4.598 0.000) 6.304 4.868 ( -0.532 -0.695 0.000) 0.875 4.903 ( -0.361 -0.046 0.000) 0.364 5.016 ( 0.354 0.234 0.000) 0.424 5.083 ( -0.895 -0.771 0.000) 1.182 6.210 ( 0.343 0.266 0.000) 0.434 6.234 ( 1.339 1.286 0.000) 1.856 6.317 ( 0.396 0.407 0.000) 0.568 6.384 ( 1.514 1.458 0.000) 2.102 6.565 ( -0.235 -0.165 0.000) 0.287 6.677 ( -2.798 -2.733 0.000) 3.912 6.804 ( 0.375 0.308 0.000) 0.485 7.063 ( -1.594 -1.461 0.000) 2.162 9.237 ( -1.867 -1.737 0.000) 2.550 9.273 ( -0.453 -0.412 0.000) 0.612 9.447 ( -0.069 -3.503 0.000) 3.504 9.504 ( -4.118 2.988 0.000) 5.088 9.551 ( 2.941 -1.123 0.000) 3.148 9.955 ( -2.893 -1.953 0.000) 3.491 10.000 ( 0.159 -0.921 0.000) 0.935 10.058 ( 1.108 1.470 0.000) 1.841 10.226 ( 3.419 3.386 0.000) 4.812 10.598 ( -2.546 -2.472 0.000) 3.548 10.680 ( -0.892 -0.919 0.000) 1.281 10.750 ( 0.377 0.333 0.000) 0.503 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 23.440 12.730 0.000) 26.674 1.440 ( 20.611 23.111 0.000) 30.967 2.297 ( 37.043 13.363 0.000) 39.380 3.020 ( -10.984 3.882 0.000) 11.650 3.065 ( -7.178 2.948 0.000) 7.759 3.403 ( 7.618 -3.049 0.000) 8.205 3.495 ( 4.027 -0.282 0.000) 4.037 3.631 ( 6.024 -5.223 0.000) 7.973 3.729 ( 9.063 6.385 0.000) 11.086 4.343 ( -8.522 -4.238 0.000) 9.518 4.406 ( -8.272 -5.594 0.000) 9.986 4.534 ( -8.063 -3.549 0.000) 8.810 4.849 ( -1.862 0.089 0.000) 1.864 4.875 ( -2.611 -0.068 0.000) 2.612 5.016 ( -0.378 -1.005 0.000) 1.073 5.054 ( -1.667 -0.682 0.000) 1.801 6.233 ( 1.464 -1.580 0.000) 2.154 6.268 ( 1.726 0.268 0.000) 1.747 6.331 ( 1.003 1.390 0.000) 1.714 6.411 ( 0.809 1.172 0.000) 1.424 6.557 ( -0.534 -0.928 0.000) 1.070 6.613 ( -2.971 -2.188 0.000) 3.690 6.813 ( 0.513 -0.057 0.000) 0.516 7.006 ( -3.476 -0.100 0.000) 3.477 9.197 ( -1.517 -0.593 0.000) 1.629 9.258 ( -1.194 -0.282 0.000) 1.226 9.401 ( -4.389 4.697 0.000) 6.429 9.445 ( -1.122 -2.114 0.000) 2.394 9.624 ( 3.997 -1.009 0.000) 4.122 9.888 ( -3.183 -3.490 0.000) 4.723 10.008 ( 0.526 1.003 0.000) 1.132 10.078 ( 0.508 1.149 0.000) 1.256 10.297 ( 3.279 2.472 0.000) 4.106 10.532 ( -3.322 -0.108 0.000) 3.324 10.672 ( -0.005 -1.225 0.000) 1.225 10.747 ( -0.640 0.359 0.000) 0.734 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 22.829 9.036 0.000) 24.552 1.877 ( 21.143 15.880 0.000) 26.442 2.582 ( -10.851 6.742 0.000) 12.775 2.719 ( -16.949 6.919 0.000) 18.307 3.268 ( 26.098 4.870 0.000) 26.549 3.550 ( 6.066 -1.073 0.000) 6.160 3.611 ( 6.234 -3.301 0.000) 7.054 3.756 ( 6.296 -5.674 0.000) 8.476 3.918 ( 6.745 5.022 0.000) 8.409 4.153 ( -9.803 -3.196 0.000) 10.310 4.238 ( -6.779 -4.642 0.000) 8.216 4.357 ( -8.447 -1.247 0.000) 8.538 4.777 ( -4.086 0.757 0.000) 4.156 4.812 ( -3.337 -1.158 0.000) 3.532 5.004 ( -0.599 -1.326 0.000) 1.455 5.020 ( -1.490 -1.092 0.000) 1.847 6.265 ( 1.637 -1.891 0.000) 2.501 6.298 ( 0.913 -0.511 0.000) 1.046 6.354 ( 1.125 1.598 0.000) 1.954 6.409 ( -1.025 0.973 0.000) 1.413 6.546 ( -0.365 -2.205 0.000) 2.235 6.565 ( -1.547 -1.729 0.000) 2.320 6.831 ( 1.342 -0.001 0.000) 1.342 6.933 ( -3.385 0.285 0.000) 3.397 9.182 ( 0.085 0.463 0.000) 0.471 9.226 ( -1.706 0.497 0.000) 1.777 9.332 ( -1.624 4.562 0.000) 4.843 9.405 ( -2.827 1.106 0.000) 3.036 9.709 ( 3.920 -1.734 0.000) 4.286 9.829 ( -2.501 -4.279 0.000) 4.956 10.021 ( 0.771 2.294 0.000) 2.420 10.073 ( -0.966 1.184 0.000) 1.528 10.361 ( 2.847 1.647 0.000) 3.289 10.469 ( -2.707 0.808 0.000) 2.825 10.680 ( 0.751 -0.417 0.000) 0.859 10.727 ( -1.193 0.550 0.000) 1.314 ======================= Grid point 13 (9/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( -12.229 5.997 0.000) 13.620 2.184 ( 12.229 5.997 0.000) 13.620 2.355 ( -12.153 11.930 0.000) 17.030 2.355 ( 12.153 11.930 0.000) 17.030 3.613 ( -2.408 -2.250 0.000) 3.296 3.613 ( 2.408 -2.250 0.000) 3.296 3.799 ( -9.818 0.161 0.000) 9.820 3.799 ( 9.818 0.161 0.000) 9.820 3.965 ( -3.844 -2.564 0.000) 4.621 3.965 ( 3.844 -2.564 0.000) 4.621 4.211 ( -4.482 0.123 0.000) 4.483 4.211 ( 4.482 0.123 0.000) 4.483 4.747 ( -1.779 -0.630 0.000) 1.887 4.747 ( 1.779 -0.630 0.000) 1.887 4.999 ( -0.354 -1.343 0.000) 1.388 4.999 ( 0.354 -1.343 0.000) 1.388 6.296 ( -1.068 -1.372 0.000) 1.738 6.296 ( 1.068 -1.372 0.000) 1.738 6.380 ( -1.459 1.327 0.000) 1.973 6.380 ( 1.459 1.327 0.000) 1.973 6.546 ( -0.406 -2.226 0.000) 2.263 6.546 ( 0.406 -2.226 0.000) 2.263 6.871 ( -2.512 0.210 0.000) 2.520 6.871 ( 2.512 0.210 0.000) 2.520 9.195 ( -1.124 1.127 0.000) 1.592 9.195 ( 1.124 1.127 0.000) 1.592 9.344 ( -2.400 3.146 0.000) 3.956 9.344 ( 2.400 3.146 0.000) 3.956 9.778 ( -2.730 -3.072 0.000) 4.110 9.778 ( 2.730 -3.072 0.000) 4.110 10.045 ( -1.505 1.859 0.000) 2.392 10.045 ( 1.505 1.859 0.000) 2.392 10.416 ( -2.541 1.153 0.000) 2.790 10.416 ( 2.541 1.153 0.000) 2.790 10.701 ( -1.230 0.351 0.000) 1.279 10.701 ( 1.230 0.351 0.000) 1.279 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 12.524 24.198 0.000) 27.247 1.447 ( 24.015 20.684 0.000) 31.695 2.290 ( 13.071 37.077 0.000) 39.313 3.018 ( 2.721 -11.731 0.000) 12.043 3.094 ( 6.279 -6.114 0.000) 8.764 3.367 ( -4.828 6.830 0.000) 8.365 3.509 ( -1.946 3.601 0.000) 4.094 3.607 ( -2.512 6.984 0.000) 7.422 3.745 ( 4.657 8.360 0.000) 9.570 4.354 ( -3.845 -7.898 0.000) 8.784 4.403 ( -5.644 -8.302 0.000) 10.039 4.519 ( -4.153 -9.095 0.000) 9.998 4.835 ( -0.503 -2.717 0.000) 2.763 4.900 ( 1.201 -0.783 0.000) 1.433 5.010 ( -1.292 -0.719 0.000) 1.478 5.056 ( -0.708 -1.667 0.000) 1.811 6.230 ( -1.689 1.386 0.000) 2.184 6.268 ( 0.329 1.795 0.000) 1.825 6.327 ( 1.176 0.536 0.000) 1.293 6.408 ( 0.977 0.561 0.000) 1.126 6.560 ( -0.751 -0.324 0.000) 0.818 6.616 ( -2.056 -2.683 0.000) 3.380 6.813 ( 0.027 0.610 0.000) 0.611 7.011 ( 0.042 -3.203 0.000) 3.203 9.198 ( -0.538 -1.531 0.000) 1.623 9.268 ( -0.234 -0.190 0.000) 0.302 9.353 ( 1.479 -4.819 0.000) 5.041 9.502 ( 2.629 -3.360 0.000) 4.267 9.592 ( -3.180 4.844 0.000) 5.795 9.910 ( -3.533 -2.375 0.000) 4.257 9.987 ( 1.383 -0.053 0.000) 1.384 10.089 ( 1.332 1.082 0.000) 1.716 10.296 ( 2.459 3.253 0.000) 4.078 10.535 ( 0.061 -3.128 0.000) 3.129 10.671 ( -1.344 -0.081 0.000) 1.347 10.744 ( 0.284 -0.808 0.000) 0.856 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 18.496 19.330 0.000) 26.753 1.914 ( 19.247 20.667 0.000) 28.241 2.679 ( 19.955 20.004 0.000) 28.255 3.068 ( 3.738 -1.690 0.000) 4.102 3.181 ( -11.813 7.819 0.000) 14.166 3.282 ( 10.769 -4.437 0.000) 11.647 3.520 ( 2.052 -2.830 0.000) 3.495 3.566 ( -0.176 4.493 0.000) 4.496 3.874 ( 7.142 6.487 0.000) 9.648 4.236 ( -7.120 -6.405 0.000) 9.577 4.259 ( -7.629 -7.176 0.000) 10.474 4.409 ( -5.996 -8.090 0.000) 10.070 4.821 ( -0.967 -2.130 0.000) 2.339 4.896 ( -2.372 1.348 0.000) 2.729 4.981 ( -1.020 -2.216 0.000) 2.439 5.030 ( -1.730 -1.714 0.000) 2.435 6.216 ( 0.272 -0.001 0.000) 0.272 6.277 ( 0.542 0.618 0.000) 0.822 6.348 ( 0.884 0.122 0.000) 0.892 6.424 ( 0.362 -0.345 0.000) 0.500 6.530 ( -1.956 -1.275 0.000) 2.335 6.574 ( -1.827 -1.312 0.000) 2.249 6.818 ( 0.434 0.640 0.000) 0.773 6.987 ( -2.250 -1.719 0.000) 2.832 9.188 ( -0.135 0.012 0.000) 0.136 9.266 ( -0.250 0.765 0.000) 0.805 9.389 ( 1.627 -3.111 0.000) 3.511 9.500 ( -3.192 3.506 0.000) 4.741 9.587 ( 3.435 -1.470 0.000) 3.736 9.826 ( -4.199 -2.430 0.000) 4.851 10.021 ( 1.751 0.815 0.000) 1.931 10.115 ( 0.773 1.663 0.000) 1.834 10.350 ( 2.589 2.549 0.000) 3.633 10.525 ( -1.170 -0.645 0.000) 1.336 10.655 ( 0.131 -0.200 0.000) 0.239 10.745 ( -0.299 -0.604 0.000) 0.674 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 19.489 15.330 0.000) 24.796 2.263 ( 14.952 19.489 0.000) 24.564 2.763 ( -9.370 9.680 0.000) 13.472 2.908 ( -13.532 10.652 0.000) 17.221 3.357 ( 17.382 -0.272 0.000) 17.385 3.512 ( 9.738 -0.296 0.000) 9.743 3.584 ( 5.065 -3.179 0.000) 5.980 3.624 ( 6.434 -1.065 0.000) 6.521 3.950 ( -3.628 -4.646 0.000) 5.895 4.093 ( -7.570 -2.974 0.000) 8.133 4.151 ( 1.507 -0.875 0.000) 1.743 4.288 ( -5.109 -5.340 0.000) 7.390 4.789 ( -2.258 -0.637 0.000) 2.347 4.809 ( -4.975 2.122 0.000) 5.409 4.966 ( -0.549 -2.061 0.000) 2.133 4.991 ( -1.744 -1.665 0.000) 2.411 6.235 ( 1.409 -0.909 0.000) 1.677 6.285 ( 0.003 -0.612 0.000) 0.612 6.364 ( 0.745 -0.930 0.000) 1.192 6.418 ( -0.990 -0.817 0.000) 1.284 6.500 ( -0.583 -1.174 0.000) 1.311 6.537 ( -1.755 -0.800 0.000) 1.928 6.834 ( 1.248 0.344 0.000) 1.295 6.930 ( -2.991 -0.676 0.000) 3.067 9.199 ( 1.146 1.309 0.000) 1.740 9.253 ( -0.982 1.714 0.000) 1.975 9.404 ( -0.056 0.710 0.000) 0.712 9.449 ( -1.709 3.470 0.000) 3.868 9.661 ( 3.158 -2.438 0.000) 3.990 9.752 ( -2.623 -2.486 0.000) 3.614 10.056 ( 1.591 1.540 0.000) 2.214 10.115 ( -0.789 2.091 0.000) 2.235 10.401 ( 2.353 2.200 0.000) 3.221 10.491 ( -1.933 1.150 0.000) 2.250 10.674 ( 1.460 -0.101 0.000) 1.464 10.732 ( -0.933 -0.172 0.000) 0.948 ======================= Grid point 22 (13/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -12.736 12.707 0.000) 17.991 2.386 ( 12.736 12.707 0.000) 17.991 2.644 ( -9.405 14.879 0.000) 17.602 2.644 ( 9.405 14.879 0.000) 17.602 3.553 ( -3.159 -3.721 0.000) 4.881 3.553 ( 3.159 -3.721 0.000) 4.881 3.745 ( -5.964 -6.551 0.000) 8.859 3.745 ( 5.964 -6.551 0.000) 8.859 3.915 ( -8.961 -0.615 0.000) 8.983 3.915 ( 8.961 -0.615 0.000) 8.983 4.213 ( -2.569 -0.547 0.000) 2.627 4.213 ( 2.569 -0.547 0.000) 2.627 4.750 ( -0.352 1.273 0.000) 1.321 4.750 ( 0.352 1.273 0.000) 1.321 4.965 ( -0.627 -1.777 0.000) 1.885 4.965 ( 0.627 -1.777 0.000) 1.885 6.268 ( -1.524 -1.226 0.000) 1.956 6.268 ( 1.524 -1.226 0.000) 1.956 6.388 ( -1.586 -1.080 0.000) 1.919 6.388 ( 1.586 -1.080 0.000) 1.919 6.506 ( -1.054 -0.851 0.000) 1.355 6.506 ( 1.054 -0.851 0.000) 1.355 6.872 ( -2.422 -0.144 0.000) 2.426 6.872 ( 2.422 -0.144 0.000) 2.426 9.228 ( -1.419 1.924 0.000) 2.391 9.228 ( 1.419 1.924 0.000) 2.391 9.415 ( -1.352 2.838 0.000) 3.143 9.415 ( 1.352 2.838 0.000) 3.143 9.711 ( -1.826 -2.565 0.000) 3.149 9.711 ( 1.826 -2.565 0.000) 3.149 10.088 ( -1.536 2.062 0.000) 2.572 10.088 ( 1.536 2.062 0.000) 2.572 10.448 ( -2.165 1.869 0.000) 2.860 10.448 ( 2.165 1.869 0.000) 2.860 10.706 ( -1.487 0.065 0.000) 1.489 10.706 ( 1.487 0.065 0.000) 1.489 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 9.017 24.267 0.000) 25.888 1.878 ( 18.335 20.657 0.000) 27.620 2.612 ( 9.190 -9.157 0.000) 12.973 2.705 ( 5.931 -17.985 0.000) 18.938 3.265 ( 4.685 24.559 0.000) 25.002 3.526 ( -3.308 7.763 0.000) 8.439 3.628 ( -3.216 6.925 0.000) 7.635 3.739 ( -4.688 5.883 0.000) 7.523 3.897 ( 2.520 4.199 0.000) 4.897 4.171 ( -2.455 -9.714 0.000) 10.020 4.237 ( -4.136 -6.862 0.000) 8.012 4.321 ( -3.843 -9.158 0.000) 9.932 4.771 ( 0.330 -2.419 0.000) 2.442 4.857 ( 2.428 -3.325 0.000) 4.117 4.994 ( -2.095 -0.575 0.000) 2.173 5.019 ( -1.221 -1.707 0.000) 2.099 6.263 ( -2.090 1.807 0.000) 2.763 6.304 ( -0.373 1.539 0.000) 1.584 6.332 ( 0.468 -0.045 0.000) 0.471 6.398 ( 0.013 -1.539 0.000) 1.539 6.554 ( -1.335 -0.094 0.000) 1.338 6.577 ( -0.999 -1.128 0.000) 1.506 6.835 ( 0.377 1.609 0.000) 1.652 6.942 ( 0.800 -3.291 0.000) 3.387 9.183 ( 0.633 0.073 0.000) 0.638 9.261 ( 1.772 -3.492 0.000) 3.916 9.275 ( 1.244 0.864 0.000) 1.515 9.417 ( 2.098 -4.606 0.000) 5.062 9.694 ( -2.676 4.708 0.000) 5.415 9.853 ( -3.156 -3.162 0.000) 4.467 10.004 ( 2.085 1.714 0.000) 2.699 10.090 ( 1.961 -1.064 0.000) 2.231 10.361 ( 1.757 3.062 0.000) 3.530 10.476 ( 1.292 -2.625 0.000) 2.926 10.676 ( -0.792 0.589 0.000) 0.987 10.721 ( 0.204 -1.315 0.000) 1.331 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 14.522 21.062 0.000) 25.583 2.298 ( 19.583 16.822 0.000) 25.817 2.807 ( 7.752 -9.942 0.000) 12.607 2.914 ( 13.871 -11.486 0.000) 18.009 3.372 ( 2.608 12.612 0.000) 12.879 3.393 ( -7.870 10.044 0.000) 12.761 3.611 ( 2.856 11.867 0.000) 12.206 3.649 ( -3.133 3.356 0.000) 4.591 3.907 ( -3.166 -5.261 0.000) 6.140 4.108 ( -1.619 -3.619 0.000) 3.965 4.148 ( -4.584 -4.445 0.000) 6.385 4.225 ( -4.487 -8.907 0.000) 9.973 4.788 ( 1.037 -0.283 0.000) 1.075 4.902 ( 1.343 -1.958 0.000) 2.375 4.937 ( -3.147 -0.853 0.000) 3.260 4.987 ( -1.826 -2.227 0.000) 2.880 6.232 ( -0.791 1.494 0.000) 1.690 6.293 ( -0.694 0.744 0.000) 1.017 6.332 ( -0.391 -1.352 0.000) 1.408 6.392 ( -0.643 -2.386 0.000) 2.471 6.522 ( -1.341 0.484 0.000) 1.426 6.555 ( -1.153 -0.740 0.000) 1.370 6.843 ( 0.246 1.753 0.000) 1.770 6.941 ( -1.006 -2.557 0.000) 2.747 9.203 ( 1.359 1.451 0.000) 1.988 9.284 ( 0.745 0.310 0.000) 0.807 9.329 ( 3.126 -1.669 0.000) 3.544 9.462 ( 1.649 -4.706 0.000) 4.986 9.645 ( -1.284 4.666 0.000) 4.839 9.783 ( -3.215 -2.034 0.000) 3.804 10.051 ( 2.183 2.014 0.000) 2.970 10.129 ( 1.396 -0.497 0.000) 1.481 10.405 ( 2.251 2.740 0.000) 3.546 10.503 ( 0.989 -1.556 0.000) 1.844 10.664 ( -0.081 1.025 0.000) 1.028 10.724 ( -0.012 -1.351 0.000) 1.351 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 16.100 17.616 0.000) 23.865 2.639 ( 12.830 16.250 0.000) 20.705 2.901 ( -0.243 0.281 0.000) 0.372 3.094 ( -4.839 2.366 0.000) 5.386 3.287 ( 6.707 0.301 0.000) 6.713 3.411 ( 2.053 -2.973 0.000) 3.613 3.576 ( -2.720 -0.796 0.000) 2.835 3.733 ( -3.884 -4.204 0.000) 5.723 3.809 ( 4.064 4.420 0.000) 6.004 4.031 ( -5.248 -2.159 0.000) 5.675 4.132 ( 1.293 -4.262 0.000) 4.454 4.178 ( 0.648 -3.637 0.000) 3.694 4.802 ( 0.092 2.133 0.000) 2.135 4.855 ( -3.719 2.128 0.000) 4.285 4.922 ( 0.040 -2.274 0.000) 2.274 4.950 ( -1.491 -2.311 0.000) 2.750 6.231 ( 0.570 0.557 0.000) 0.797 6.275 ( -1.049 -0.399 0.000) 1.122 6.325 ( 0.062 -2.022 0.000) 2.023 6.371 ( -1.344 -2.989 0.000) 3.277 6.505 ( -0.236 1.037 0.000) 1.063 6.531 ( -1.120 -0.085 0.000) 1.123 6.847 ( 0.395 0.972 0.000) 1.049 6.906 ( -2.082 -1.496 0.000) 2.564 9.238 ( 1.861 2.335 0.000) 2.986 9.290 ( -0.243 1.652 0.000) 1.670 9.386 ( 2.255 -1.566 0.000) 2.745 9.465 ( -1.252 -2.632 0.000) 2.915 9.656 ( 1.932 2.438 0.000) 3.111 9.730 ( -1.809 -0.299 0.000) 1.833 10.091 ( 1.679 1.779 0.000) 2.447 10.140 ( -0.295 0.229 0.000) 0.373 10.450 ( 2.075 2.447 0.000) 3.208 10.509 ( -0.425 0.287 0.000) 0.513 10.677 ( 1.130 0.428 0.000) 1.209 10.719 ( -0.483 -1.025 0.000) 1.133 ======================= Grid point 31 (17/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( -11.925 14.368 0.000) 18.672 2.677 ( 11.925 14.368 0.000) 18.672 2.928 ( -7.876 10.986 0.000) 13.517 2.928 ( 7.876 10.986 0.000) 13.517 3.445 ( -3.859 -6.378 0.000) 7.454 3.445 ( 3.859 -6.378 0.000) 7.454 3.570 ( -5.938 -8.742 0.000) 10.568 3.570 ( 5.938 -8.742 0.000) 10.568 3.934 ( -4.531 1.653 0.000) 4.823 3.934 ( 4.531 1.653 0.000) 4.823 4.178 ( -2.143 -2.472 0.000) 3.272 4.178 ( 2.143 -2.472 0.000) 3.272 4.802 ( -0.820 3.410 0.000) 3.507 4.802 ( 0.820 3.410 0.000) 3.507 4.928 ( -0.687 -1.962 0.000) 2.079 4.928 ( 0.687 -1.962 0.000) 2.079 6.251 ( -1.194 -0.346 0.000) 1.243 6.251 ( 1.194 -0.346 0.000) 1.243 6.341 ( -1.354 -2.702 0.000) 3.022 6.341 ( 1.354 -2.702 0.000) 3.022 6.511 ( -0.689 0.709 0.000) 0.988 6.511 ( 0.689 0.709 0.000) 0.988 6.867 ( -1.523 -0.323 0.000) 1.557 6.867 ( 1.523 -0.323 0.000) 1.557 9.273 ( -1.388 2.347 0.000) 2.726 9.273 ( 1.388 2.347 0.000) 2.726 9.428 ( -1.978 -1.521 0.000) 2.495 9.428 ( 1.978 -1.521 0.000) 2.495 9.697 ( -1.707 1.004 0.000) 1.981 9.697 ( 1.707 1.004 0.000) 1.981 10.122 ( -1.315 1.053 0.000) 1.684 10.122 ( 1.315 1.053 0.000) 1.684 10.488 ( -1.478 1.745 0.000) 2.287 10.488 ( 1.478 1.745 0.000) 2.287 10.702 ( -1.126 -0.409 0.000) 1.198 10.702 ( 1.126 -0.409 0.000) 1.198 ======================= Grid point 38 (18/45) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 8.272 -8.022 0.000) 11.523 2.259 ( 8.272 8.022 0.000) 11.523 2.312 ( 12.154 -5.948 0.000) 13.532 2.312 ( 12.154 5.948 0.000) 13.532 3.610 ( -2.721 -3.508 0.000) 4.440 3.610 ( -2.721 3.508 0.000) 4.440 3.799 ( -0.203 -6.837 0.000) 6.840 3.799 ( -0.203 6.837 0.000) 6.840 3.947 ( -2.724 -8.857 0.000) 9.266 3.947 ( -2.724 8.857 0.000) 9.266 4.183 ( -2.925 -2.741 0.000) 4.008 4.183 ( -2.925 2.741 0.000) 4.008 4.780 ( 2.042 -3.143 0.000) 3.748 4.780 ( 2.042 3.143 0.000) 3.748 4.994 ( -1.831 -0.616 0.000) 1.932 4.994 ( -1.831 0.616 0.000) 1.932 6.301 ( -1.262 -1.559 0.000) 2.006 6.301 ( -1.262 1.559 0.000) 2.006 6.356 ( -0.343 -2.145 0.000) 2.173 6.356 ( -0.343 2.145 0.000) 2.173 6.560 ( -1.026 -0.627 0.000) 1.203 6.560 ( -1.026 0.627 0.000) 1.203 6.880 ( 0.816 -2.647 0.000) 2.770 6.880 ( 0.816 2.647 0.000) 2.770 9.202 ( 1.700 -1.873 0.000) 2.530 9.202 ( 1.700 1.873 0.000) 2.530 9.326 ( 1.616 -3.745 0.000) 4.079 9.326 ( 1.616 3.745 0.000) 4.079 9.781 ( -2.605 -3.754 0.000) 4.569 9.781 ( -2.605 3.754 0.000) 4.569 10.051 ( 2.231 -2.439 0.000) 3.306 10.051 ( 2.231 2.439 0.000) 3.306 10.421 ( 1.586 -2.709 0.000) 3.139 10.421 ( 1.586 2.709 0.000) 3.139 10.695 ( -0.148 -1.158 0.000) 1.168 10.695 ( -0.148 1.158 0.000) 1.168 ======================= Grid point 40 (19/45) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 11.463 -17.625 0.000) 21.025 2.462 ( 11.463 17.625 0.000) 21.025 2.641 ( 17.037 -13.190 0.000) 21.547 2.641 ( 17.037 13.190 0.000) 21.547 3.533 ( -4.621 -1.450 0.000) 4.843 3.533 ( -4.621 1.450 0.000) 4.843 3.715 ( -7.464 -6.863 0.000) 10.139 3.715 ( -7.464 6.863 0.000) 10.139 3.956 ( 3.431 -13.537 0.000) 13.965 3.956 ( 3.431 13.537 0.000) 13.965 4.102 ( -4.230 -1.450 0.000) 4.471 4.102 ( -4.230 1.450 0.000) 4.471 4.829 ( 2.355 -3.773 0.000) 4.448 4.829 ( 2.355 3.773 0.000) 4.448 4.948 ( -2.420 -1.342 0.000) 2.767 4.948 ( -2.420 1.342 0.000) 2.767 6.273 ( -1.223 -2.192 0.000) 2.510 6.273 ( -1.223 2.192 0.000) 2.510 6.342 ( -1.018 -2.124 0.000) 2.355 6.342 ( -1.018 2.124 0.000) 2.355 6.538 ( -0.920 -0.857 0.000) 1.257 6.538 ( -0.920 0.857 0.000) 1.257 6.888 ( -0.218 -2.485 0.000) 2.495 6.888 ( -0.218 2.485 0.000) 2.495 9.245 ( 2.250 -2.527 0.000) 3.384 9.245 ( 2.250 2.527 0.000) 3.384 9.367 ( 1.999 -3.939 0.000) 4.417 9.367 ( 1.999 3.939 0.000) 4.417 9.729 ( -1.936 -3.297 0.000) 3.824 9.729 ( -1.936 3.297 0.000) 3.824 10.098 ( 1.969 -2.228 0.000) 2.974 10.098 ( 1.969 2.228 0.000) 2.974 10.460 ( 1.943 -2.468 0.000) 3.141 10.460 ( 1.943 2.468 0.000) 3.141 10.692 ( -0.015 -1.542 0.000) 1.542 10.692 ( -0.015 1.542 0.000) 1.542 ======================= Grid point 42 (20/45) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( 12.179 -14.658 0.000) 19.057 2.715 ( 12.179 14.658 0.000) 19.057 2.942 ( 10.209 -11.986 0.000) 15.744 2.942 ( 10.209 11.986 0.000) 15.744 3.425 ( -5.072 -3.589 0.000) 6.213 3.425 ( -5.072 3.589 0.000) 6.213 3.547 ( -7.804 -3.099 0.000) 8.397 3.547 ( -7.804 3.099 0.000) 8.397 3.988 ( -2.185 -4.729 0.000) 5.210 3.988 ( -2.185 4.729 0.000) 5.210 4.086 ( 3.986 -3.307 0.000) 5.180 4.086 ( 3.986 3.307 0.000) 5.180 4.865 ( 0.876 -3.277 0.000) 3.392 4.865 ( 0.876 3.277 0.000) 3.392 4.900 ( -1.903 -2.348 0.000) 3.022 4.900 ( -1.903 2.348 0.000) 3.022 6.255 ( -0.478 -1.519 0.000) 1.593 6.255 ( -0.478 1.519 0.000) 1.593 6.318 ( -1.058 -1.613 0.000) 1.930 6.318 ( -1.058 1.613 0.000) 1.930 6.524 ( -0.436 -0.622 0.000) 0.759 6.524 ( -0.436 0.622 0.000) 0.759 6.874 ( -0.879 -1.518 0.000) 1.754 6.874 ( -0.879 1.518 0.000) 1.754 9.288 ( 1.695 -2.097 0.000) 2.696 9.288 ( 1.695 2.097 0.000) 2.696 9.394 ( 0.513 -2.888 0.000) 2.933 9.394 ( 0.513 2.888 0.000) 2.933 9.711 ( 0.043 -1.946 0.000) 1.946 9.711 ( 0.043 1.946 0.000) 1.946 10.126 ( 0.730 -1.431 0.000) 1.607 10.126 ( 0.730 1.431 0.000) 1.607 10.495 ( 1.266 -1.592 0.000) 2.034 10.495 ( 1.266 1.592 0.000) 2.034 10.694 ( 0.142 -1.190 0.000) 1.198 10.694 ( 0.142 1.190 0.000) 1.198 ======================= Grid point 44 (21/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( -0.000 -0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 -0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.430 ( -0.000 -0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 -0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.885 ( -0.000 -0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 9.308 ( 0.000 0.000 0.000) 0.000 9.308 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 -0.000 0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.509 ( 0.000 0.000 0.000) 0.000 10.509 ( 0.000 0.000 0.000) 0.000 10.696 ( 0.000 0.000 0.000) 0.000 10.696 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 17.685 17.685 17.685) 30.631 1.161 ( 17.919 17.919 17.919) 31.037 1.750 ( 26.064 26.064 26.064) 45.145 3.152 ( -0.298 -0.298 -0.298) 0.516 3.195 ( -1.062 -1.062 -1.062) 1.839 3.336 ( -0.140 -0.140 -0.140) 0.243 3.421 ( 2.757 2.757 2.757) 4.776 3.540 ( -0.013 -0.013 -0.013) 0.023 3.615 ( 3.151 3.151 3.151) 5.457 4.442 ( -4.908 -4.908 -4.908) 8.500 4.488 ( -5.649 -5.649 -5.649) 9.785 4.627 ( -4.509 -4.509 -4.509) 7.810 4.873 ( 0.239 0.239 0.239) 0.414 4.900 ( -0.425 -0.425 -0.425) 0.736 5.018 ( -0.122 -0.122 -0.122) 0.212 5.071 ( -1.174 -1.174 -1.174) 2.034 6.217 ( 0.075 0.075 0.075) 0.130 6.221 ( 0.363 0.363 0.363) 0.629 6.332 ( 0.981 0.981 0.981) 1.700 6.397 ( 0.975 0.975 0.975) 1.689 6.565 ( -0.072 -0.072 -0.072) 0.125 6.645 ( -2.615 -2.615 -2.615) 4.530 6.807 ( 0.192 0.192 0.192) 0.332 7.057 ( -1.187 -1.187 -1.187) 2.056 9.228 ( -1.349 -1.349 -1.349) 2.336 9.259 ( -0.298 -0.298 -0.298) 0.516 9.474 ( -0.047 -0.047 -0.047) 0.081 9.503 ( 0.136 0.136 0.136) 0.236 9.523 ( -0.593 -0.593 -0.593) 1.027 9.926 ( -2.407 -2.407 -2.407) 4.170 10.019 ( 0.691 0.691 0.691) 1.197 10.053 ( 0.734 0.734 0.734) 1.272 10.264 ( 2.845 2.845 2.845) 4.927 10.581 ( -1.611 -1.611 -1.611) 2.789 10.669 ( -0.721 -0.721 -0.721) 1.249 10.753 ( 0.070 0.070 0.070) 0.122 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 19.221 14.602 14.804) 28.317 1.585 ( 19.767 15.171 15.948) 29.585 2.424 ( 32.464 12.868 12.476) 37.083 3.059 ( -10.958 3.605 2.699) 11.848 3.110 ( -3.424 1.751 4.561) 5.966 3.401 ( 6.470 -0.477 -3.254) 7.258 3.462 ( 2.051 -0.124 0.295) 2.076 3.616 ( 6.039 -1.696 -1.983) 6.579 3.744 ( 8.764 2.017 2.473) 9.326 4.307 ( -7.846 -4.076 -3.450) 9.491 4.345 ( -7.598 -5.255 -5.447) 10.724 4.490 ( -8.146 -3.294 -4.123) 9.706 4.849 ( -2.731 1.028 -0.106) 2.920 4.890 ( -0.943 -0.834 1.078) 1.657 5.005 ( -1.076 -0.753 -1.140) 1.739 5.040 ( -1.675 -1.332 -1.233) 2.470 6.224 ( 0.767 -0.818 -1.056) 1.540 6.246 ( 1.495 -0.806 -0.733) 1.850 6.352 ( 0.837 1.462 1.227) 2.084 6.414 ( 0.350 0.296 0.143) 0.480 6.557 ( -0.939 -0.455 -0.313) 1.089 6.588 ( -2.255 -2.166 -1.940) 3.680 6.813 ( 0.540 0.041 0.077) 0.547 7.010 ( -3.027 -0.410 -0.158) 3.059 9.197 ( -1.047 -0.220 -0.128) 1.078 9.257 ( -0.316 -0.081 0.241) 0.406 9.411 ( -3.942 4.409 0.885) 5.980 9.481 ( -1.737 -1.870 2.897) 3.860 9.589 ( 4.551 -0.366 -2.734) 5.322 9.867 ( -2.948 -2.984 -2.090) 4.687 10.025 ( 0.358 2.195 1.249) 2.551 10.084 ( 1.341 0.110 0.859) 1.596 10.324 ( 2.826 2.250 2.206) 4.232 10.536 ( -2.474 0.058 0.260) 2.488 10.663 ( 0.202 -0.562 -0.657) 0.888 10.747 ( -0.663 0.119 -0.013) 0.674 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 20.437 9.489 11.385) 25.245 1.994 ( 19.521 12.222 12.878) 26.387 2.677 ( -9.692 5.959 8.512) 14.209 2.776 ( -15.702 6.532 5.474) 17.865 3.315 ( 23.008 4.481 4.282) 23.829 3.530 ( 5.760 0.451 -2.877) 6.455 3.572 ( 7.497 -3.905 -2.360) 8.777 3.739 ( 5.951 -2.351 -1.790) 6.644 3.906 ( 4.306 1.647 -0.810) 4.681 4.132 ( -8.522 -3.179 -2.215) 9.362 4.198 ( -5.652 -3.630 -3.309) 7.488 4.313 ( -8.336 -1.262 -3.997) 9.330 4.778 ( -3.106 0.670 0.468) 3.212 4.845 ( -3.313 -0.923 2.469) 4.233 4.983 ( -0.816 -1.228 -1.960) 2.453 5.004 ( -1.618 -1.181 -1.295) 2.385 6.247 ( 1.492 -1.458 -1.630) 2.648 6.276 ( 1.164 -1.342 -1.293) 2.197 6.361 ( 0.067 1.287 0.071) 1.290 6.403 ( -1.382 0.169 -0.596) 1.515 6.534 ( -0.479 -1.767 -1.127) 2.150 6.559 ( -0.984 -1.171 -0.288) 1.557 6.834 ( 1.594 -0.071 0.286) 1.621 6.943 ( -3.284 -0.113 0.477) 3.320 9.192 ( 0.563 0.778 0.889) 1.308 9.243 ( -1.036 0.361 1.565) 1.912 9.348 ( -1.563 4.657 1.363) 5.098 9.427 ( -3.322 0.881 1.958) 3.956 9.685 ( 4.296 -0.852 -1.893) 4.771 9.812 ( -2.388 -3.101 -1.581) 4.221 10.038 ( 0.988 2.393 1.503) 2.993 10.092 ( -0.566 0.495 1.670) 1.831 10.381 ( 2.721 1.726 1.830) 3.706 10.486 ( -2.360 0.937 1.437) 2.917 10.676 ( 0.979 0.021 -0.316) 1.029 10.727 ( -1.191 0.449 0.044) 1.273 ======================= Grid point 94 (25/45) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -7.827 5.238 9.273) 13.217 2.294 ( 7.827 5.238 9.273) 13.217 2.452 ( -7.677 10.868 9.391) 16.286 2.452 ( 7.677 10.868 9.391) 16.286 3.589 ( -2.402 -1.752 -2.215) 3.708 3.589 ( 2.402 -1.752 -2.215) 3.708 3.790 ( -7.893 -1.254 -1.680) 8.167 3.790 ( 7.893 -1.254 -1.680) 8.167 3.946 ( -7.378 -0.673 -0.749) 7.447 3.946 ( 7.378 -0.673 -0.749) 7.447 4.175 ( -3.742 -0.227 -3.351) 5.029 4.175 ( 3.742 -0.227 -3.351) 5.029 4.771 ( -2.696 -0.555 2.131) 3.481 4.771 ( 2.696 -0.555 2.131) 3.481 4.980 ( -0.599 -1.237 -1.713) 2.196 4.980 ( 0.599 -1.237 -1.713) 2.196 6.278 ( -1.071 -1.630 -1.522) 2.474 6.278 ( 1.071 -1.630 -1.522) 2.474 6.371 ( -1.246 0.687 -0.928) 1.698 6.371 ( 1.246 0.687 -0.928) 1.698 6.540 ( -0.796 -1.539 -0.415) 1.782 6.540 ( 0.796 -1.539 -0.415) 1.782 6.880 ( -2.693 -0.095 0.543) 2.749 6.880 ( 2.693 -0.095 0.543) 2.749 9.215 ( -1.441 1.192 1.767) 2.573 9.215 ( 1.441 1.192 1.767) 2.573 9.360 ( -2.514 3.006 1.474) 4.187 9.360 ( 2.514 3.006 1.474) 4.187 9.759 ( -2.907 -1.881 -1.465) 3.760 9.759 ( 2.907 -1.881 -1.465) 3.760 10.067 ( -1.591 1.433 1.852) 2.831 10.067 ( 1.591 1.433 1.852) 2.831 10.436 ( -2.511 1.324 1.771) 3.346 10.436 ( 2.511 1.324 1.771) 3.346 10.700 ( -1.331 0.487 -0.026) 1.417 10.700 ( 1.331 0.487 -0.026) 1.417 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 15.941 16.171 15.785) 27.654 1.985 ( 18.494 19.319 6.614) 27.550 2.777 ( 17.113 17.419 9.129) 26.069 3.117 ( 4.556 -1.962 4.467) 6.676 3.167 ( -5.333 5.057 0.057) 7.349 3.329 ( 3.655 -0.755 1.728) 4.113 3.526 ( 3.607 -0.889 0.143) 3.718 3.567 ( -0.812 3.627 1.658) 4.070 3.844 ( 6.307 5.674 -2.369) 8.808 4.193 ( -7.486 -7.327 -4.376) 11.353 4.219 ( -5.644 -5.273 -3.088) 8.319 4.376 ( -6.340 -7.302 -3.328) 10.227 4.838 ( -1.154 -2.123 1.218) 2.706 4.893 ( -1.399 0.868 -0.270) 1.669 4.973 ( -1.572 -2.122 -0.724) 2.738 5.010 ( -1.536 -1.590 -1.724) 2.804 6.207 ( -0.206 -0.365 -0.842) 0.941 6.244 ( 0.338 0.340 -2.156) 2.208 6.369 ( 0.218 -0.188 1.114) 1.150 6.412 ( -0.400 -0.559 -1.150) 1.340 6.525 ( -2.048 -1.860 -0.873) 2.901 6.563 ( -0.679 -0.378 -0.381) 0.866 6.817 ( 0.374 0.498 -0.042) 0.624 6.986 ( -2.122 -1.894 -0.356) 2.867 9.196 ( 0.288 0.370 0.658) 0.808 9.268 ( 0.523 0.850 0.594) 1.162 9.431 ( 0.696 -2.675 3.257) 4.272 9.500 ( -2.384 2.348 -0.223) 3.354 9.583 ( 3.535 0.898 -0.083) 3.648 9.810 ( -3.040 -2.256 -1.311) 4.007 10.052 ( 1.286 0.792 2.542) 2.957 10.110 ( 1.209 1.747 -0.273) 2.142 10.374 ( 2.488 2.492 2.079) 4.090 10.534 ( -0.599 -0.330 0.819) 1.067 10.657 ( 0.370 0.185 0.221) 0.470 10.744 ( -0.287 -0.436 -0.001) 0.522 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 17.203 13.412 11.734) 24.769 2.329 ( 14.922 17.783 6.271) 24.046 2.834 ( -8.879 8.252 6.423) 13.718 2.954 ( -11.965 9.908 4.265) 16.110 3.380 ( 13.809 -1.808 1.593) 14.017 3.506 ( 9.695 -1.541 -0.074) 9.817 3.559 ( 3.354 1.394 -2.712) 4.533 3.661 ( 7.580 -0.985 3.682) 8.485 3.907 ( -3.106 -4.075 -3.658) 6.296 4.053 ( -5.541 -4.039 -3.588) 7.739 4.146 ( 0.532 0.097 -0.764) 0.936 4.249 ( -5.207 -4.838 -3.648) 7.990 4.793 ( -2.861 0.427 0.455) 2.928 4.837 ( -3.470 0.574 2.300) 4.203 4.947 ( -0.712 -1.814 -1.532) 2.479 4.978 ( -1.548 -1.436 -1.105) 2.383 6.217 ( 1.073 -1.199 -1.655) 2.309 6.254 ( 0.392 -0.829 -2.384) 2.555 6.360 ( -0.762 -1.704 -0.884) 2.065 6.392 ( -1.529 -1.468 -2.194) 3.051 6.504 ( 0.100 -0.466 0.265) 0.546 6.545 ( -1.155 -0.191 0.762) 1.397 6.833 ( 1.279 0.033 -0.133) 1.286 6.931 ( -2.945 -1.067 -0.129) 3.135 9.215 ( 1.500 1.538 1.425) 2.578 9.270 ( -0.448 1.801 1.619) 2.462 9.427 ( -0.796 0.938 1.782) 2.165 9.455 ( -1.630 2.573 0.563) 3.098 9.665 ( 3.640 -0.643 0.608) 3.746 9.757 ( -1.888 -1.562 0.493) 2.499 10.077 ( 1.201 1.421 1.843) 2.619 10.120 ( -0.296 1.825 0.564) 1.933 10.425 ( 2.403 2.392 2.155) 4.017 10.511 ( -1.554 1.351 1.807) 2.740 10.678 ( 1.479 0.240 0.386) 1.548 10.733 ( -0.814 0.031 0.172) 0.833 ======================= Grid point 103 (28/45) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -10.127 11.491 7.861) 17.215 2.474 ( 10.127 11.491 7.861) 17.215 2.714 ( -8.050 13.432 6.507) 16.958 2.714 ( 8.050 13.432 6.507) 16.958 3.541 ( -2.810 -3.043 -1.153) 4.300 3.541 ( 2.810 -3.043 -1.153) 4.300 3.718 ( -6.685 -6.211 -2.560) 9.477 3.718 ( 6.685 -6.211 -2.560) 9.477 3.921 ( -7.752 -0.991 0.564) 7.835 3.921 ( 7.752 -0.991 0.564) 7.835 4.181 ( -1.827 0.231 -3.043) 3.557 4.181 ( 1.827 0.231 -3.043) 3.557 4.772 ( -1.713 0.951 1.949) 2.764 4.772 ( 1.713 0.951 1.949) 2.764 4.950 ( -0.914 -1.445 -1.162) 2.067 4.950 ( 0.914 -1.445 -1.162) 2.067 6.245 ( -1.303 -1.449 -2.048) 2.827 6.245 ( 1.303 -1.449 -2.048) 2.827 6.361 ( -1.081 -1.884 -2.375) 3.218 6.361 ( 1.081 -1.884 -2.375) 3.218 6.519 ( -1.143 -0.095 1.017) 1.533 6.519 ( 1.143 -0.095 1.017) 1.533 6.873 ( -2.486 -0.564 -0.100) 2.551 6.873 ( 2.486 -0.564 -0.100) 2.551 9.249 ( -1.498 2.019 1.947) 3.180 9.249 ( 1.498 2.019 1.947) 3.180 9.426 ( -0.882 2.459 0.882) 2.758 9.426 ( 0.882 2.459 0.882) 2.758 9.722 ( -1.911 -1.083 1.122) 2.466 9.722 ( 1.911 -1.083 1.122) 2.466 10.103 ( -1.192 1.784 1.257) 2.487 10.103 ( 1.192 1.784 1.257) 2.487 10.473 ( -2.115 2.099 2.206) 3.708 10.473 ( 2.115 2.099 2.206) 3.708 10.710 ( -1.421 0.324 0.349) 1.498 10.710 ( 1.421 0.324 0.349) 1.498 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 13.272 18.146 10.793) 24.938 2.351 ( 18.031 16.084 5.224) 24.720 2.864 ( 7.481 -9.316 5.080) 12.983 2.960 ( 12.089 -10.560 4.218) 16.597 3.385 ( -3.823 11.194 0.565) 11.843 3.421 ( -1.715 8.612 3.058) 9.299 3.575 ( 1.598 5.885 -2.329) 6.528 3.701 ( 0.118 9.210 3.420) 9.825 3.872 ( -3.653 -4.537 -2.814) 6.469 4.071 ( -3.103 -3.171 -3.888) 5.900 4.130 ( -2.295 -3.497 -1.091) 4.323 4.212 ( -4.879 -7.797 -1.576) 9.332 4.797 ( 1.081 -1.014 0.711) 1.644 4.886 ( 0.605 -2.133 -1.152) 2.499 4.936 ( -1.908 -0.815 -0.192) 2.083 4.972 ( -1.668 -1.887 -1.102) 2.749 6.214 ( -1.178 1.053 -1.576) 2.231 6.254 ( -0.852 0.407 -2.536) 2.706 6.346 ( -1.490 -1.459 0.118) 2.089 6.382 ( -1.495 -2.207 -1.270) 2.953 6.514 ( -0.511 0.631 -0.509) 0.958 6.554 ( -0.331 -0.690 0.092) 0.771 6.839 ( 0.047 1.585 -0.420) 1.640 6.937 ( -1.135 -2.674 -0.514) 2.950 9.218 ( 1.600 1.736 1.312) 2.701 9.282 ( 1.854 0.192 0.704) 1.992 9.381 ( 1.673 -1.497 3.785) 4.400 9.468 ( 1.280 -3.634 0.392) 3.873 9.657 ( -0.092 4.489 1.228) 4.655 9.774 ( -1.687 -1.415 -0.526) 2.264 10.074 ( 1.751 1.427 1.993) 3.012 10.129 ( 1.517 -0.131 0.112) 1.526 10.428 ( 2.450 2.646 2.055) 4.151 10.518 ( 1.373 -1.295 1.432) 2.369 10.672 ( 0.166 1.191 0.686) 1.385 10.728 ( 0.037 -1.087 0.446) 1.175 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 14.643 15.606 8.415) 22.996 2.678 ( 12.830 15.100 3.709) 20.159 2.951 ( -0.421 0.299 4.672) 4.701 3.119 ( -3.515 1.651 2.197) 4.462 3.303 ( 5.102 0.147 1.306) 5.269 3.434 ( 1.607 -2.091 2.212) 3.441 3.562 ( -1.904 -0.613 -1.439) 2.464 3.714 ( -6.971 -7.638 -1.839) 10.503 3.833 ( 5.612 7.635 2.408) 9.777 3.989 ( -4.291 -1.935 -3.836) 6.072 4.121 ( 0.427 -4.904 -1.482) 5.141 4.166 ( 1.222 -1.547 -1.274) 2.347 4.809 ( -0.093 1.625 0.239) 1.645 4.858 ( -2.221 0.995 0.648) 2.518 4.917 ( -0.505 -1.169 -0.083) 1.276 4.942 ( -1.166 -1.985 -0.415) 2.340 6.205 ( 0.344 0.218 -2.235) 2.272 6.241 ( -0.453 -0.469 -2.702) 2.780 6.310 ( -1.473 -2.284 -1.729) 3.221 6.343 ( -2.073 -2.785 -2.527) 4.294 6.515 ( 0.529 1.107 0.889) 1.515 6.545 ( -0.560 -0.053 1.190) 1.316 6.840 ( 0.300 0.705 -0.753) 1.074 6.900 ( -2.163 -1.775 -0.688) 2.881 9.257 ( 2.058 2.443 1.747) 3.641 9.307 ( 0.347 1.524 1.657) 2.278 9.411 ( 1.218 -1.396 2.041) 2.757 9.466 ( -1.180 -2.015 0.061) 2.336 9.687 ( 2.404 2.731 2.926) 4.669 9.750 ( -0.760 0.263 1.937) 2.098 10.107 ( 1.374 1.427 1.379) 2.414 10.145 ( -0.029 0.324 0.415) 0.527 10.477 ( 2.230 2.515 2.457) 4.164 10.533 ( -0.080 0.445 2.196) 2.242 10.686 ( 1.142 0.621 0.888) 1.574 10.726 ( -0.355 -0.745 0.658) 1.056 ======================= Grid point 112 (31/45) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -10.414 13.183 5.742) 17.755 2.739 ( 10.414 13.183 5.742) 17.755 2.969 ( -7.593 9.752 3.765) 12.920 2.969 ( 7.593 9.752 3.765) 12.920 3.449 ( -4.486 -5.555 0.335) 7.149 3.449 ( 4.486 -5.555 0.335) 7.149 3.559 ( -4.929 -7.901 -0.866) 9.352 3.559 ( 4.929 -7.901 -0.866) 9.352 3.918 ( -2.718 0.484 -1.648) 3.215 3.918 ( 2.718 0.484 -1.648) 3.215 4.168 ( -2.303 -1.269 -1.211) 2.895 4.168 ( 2.303 -1.269 -1.211) 2.895 4.815 ( -1.390 2.952 1.205) 3.479 4.815 ( 1.390 2.952 1.205) 3.479 4.921 ( -0.825 -1.533 -0.191) 1.751 4.921 ( 0.825 -1.533 -0.191) 1.751 6.224 ( -1.190 -0.443 -2.389) 2.706 6.224 ( 1.190 -0.443 -2.389) 2.706 6.306 ( -1.170 -2.784 -2.968) 4.234 6.306 ( 1.170 -2.784 -2.968) 4.234 6.530 ( -0.796 0.744 1.512) 1.864 6.530 ( 0.796 0.744 1.512) 1.864 6.859 ( -1.575 -0.658 -0.814) 1.891 6.859 ( 1.575 -0.658 -0.814) 1.891 9.295 ( -1.383 2.306 2.022) 3.365 9.295 ( 1.383 2.306 2.022) 3.365 9.437 ( -1.359 -1.230 0.722) 1.970 9.437 ( 1.359 -1.230 0.722) 1.970 9.730 ( -1.451 1.513 3.109) 3.749 9.730 ( 1.451 1.513 3.109) 3.749 10.132 ( -1.062 0.925 0.872) 1.656 10.132 ( 1.062 0.925 0.872) 1.656 10.516 ( -1.424 1.865 2.577) 3.485 10.516 ( 1.424 1.865 2.577) 3.485 10.711 ( -1.058 -0.165 0.847) 1.365 10.711 ( 1.058 -0.165 0.847) 1.365 ======================= Grid point 121 (32/45) ======================= q-point: ( 0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 11.685 -12.336 5.295) 17.798 2.517 ( 11.685 12.336 5.295) 17.798 2.718 ( 14.589 -9.529 6.819) 18.712 2.718 ( 14.589 9.529 6.819) 18.712 3.524 ( -4.054 -2.392 -0.761) 4.768 3.524 ( -4.054 2.392 -0.761) 4.768 3.699 ( -6.712 -7.316 -1.634) 10.061 3.699 ( -6.712 7.316 -1.634) 10.061 3.975 ( 3.003 -10.240 0.536) 10.685 3.975 ( 3.003 10.240 0.536) 10.685 4.086 ( -4.384 -1.959 -0.681) 4.850 4.086 ( -4.384 1.959 -0.681) 4.850 4.821 ( 2.242 -3.088 -0.631) 3.868 4.821 ( 2.242 3.088 -0.631) 3.868 4.940 ( -1.845 -1.029 -0.505) 2.173 4.940 ( -1.845 1.029 -0.505) 2.173 6.244 ( -1.516 -1.426 -2.250) 3.065 6.244 ( -1.516 1.426 -2.250) 3.065 6.340 ( -1.945 -1.286 -0.730) 2.443 6.340 ( -1.945 1.286 -0.730) 2.443 6.534 ( -0.082 -1.093 -0.127) 1.104 6.534 ( -0.082 1.093 -0.127) 1.104 6.882 ( -0.455 -2.497 -0.602) 2.608 6.882 ( -0.455 2.497 -0.602) 2.608 9.261 ( 2.414 -2.044 1.414) 3.465 9.261 ( 2.414 2.044 1.414) 3.465 9.395 ( 1.532 -2.701 2.369) 3.906 9.395 ( 1.532 2.701 2.369) 3.906 9.734 ( -0.602 -2.767 0.574) 2.890 9.734 ( -0.602 2.767 0.574) 2.890 10.108 ( 1.821 -1.635 0.945) 2.623 10.108 ( 1.821 1.635 0.945) 2.623 10.480 ( 2.276 -2.294 1.836) 3.717 10.480 ( 2.276 2.294 1.836) 3.717 10.701 ( 0.129 -1.469 0.779) 1.668 10.701 ( 0.129 1.469 0.779) 1.668 ======================= Grid point 123 (33/45) ======================= q-point: ( 0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( 11.806 -12.249 4.780) 17.671 2.766 ( 11.806 12.249 4.780) 17.671 2.982 ( 9.033 -10.356 3.616) 14.209 2.982 ( 9.033 10.356 3.616) 14.209 3.428 ( -4.418 -5.208 0.383) 6.840 3.428 ( -4.418 5.208 0.383) 6.840 3.546 ( -7.300 -3.250 -0.181) 7.993 3.546 ( -7.300 3.250 -0.181) 7.993 3.965 ( -3.285 -1.945 -2.469) 4.546 3.965 ( -3.285 1.945 -2.469) 4.546 4.095 ( 4.241 -4.095 0.631) 5.929 4.095 ( 4.241 4.095 0.631) 5.929 4.855 ( 1.078 -2.000 -0.824) 2.417 4.855 ( 1.078 2.000 -0.824) 2.417 4.907 ( -1.430 -0.923 1.020) 1.984 4.907 ( -1.430 0.923 1.020) 1.984 6.224 ( -0.364 -1.268 -2.652) 2.962 6.224 ( -0.364 1.268 -2.652) 2.962 6.296 ( -2.055 -1.238 -2.175) 3.238 6.296 ( -2.055 1.238 -2.175) 3.238 6.536 ( 0.199 -0.773 1.080) 1.343 6.536 ( 0.199 0.773 1.080) 1.343 6.864 ( -1.030 -1.564 -0.986) 2.116 6.864 ( -1.030 1.564 -0.986) 2.116 9.307 ( 1.843 -1.834 1.711) 3.112 9.307 ( 1.843 1.834 1.711) 3.112 9.413 ( 0.156 -2.040 1.531) 2.555 9.413 ( 0.156 2.040 1.531) 2.555 9.739 ( 0.864 -1.631 2.748) 3.310 9.739 ( 0.864 1.631 2.748) 3.310 10.135 ( 0.717 -1.145 0.765) 1.553 10.135 ( 0.717 1.145 0.765) 1.553 10.521 ( 1.518 -1.509 2.434) 3.241 10.521 ( 1.518 1.509 2.434) 3.241 10.705 ( 0.227 -1.112 1.016) 1.523 10.705 ( 0.227 1.112 1.016) 1.523 ======================= Grid point 125 (34/45) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 0.000 -0.000 4.438) 4.438 2.941 ( 0.000 0.000 4.438) 4.438 3.041 ( -0.000 0.000 2.499) 2.499 3.041 ( 0.000 0.000 2.499) 2.499 3.407 ( 0.000 0.000 1.456) 1.456 3.407 ( 0.000 0.000 1.456) 1.456 3.429 ( -0.000 -0.000 -0.080) 0.080 3.429 ( 0.000 0.000 -0.080) 0.080 3.926 ( 0.000 0.000 -2.955) 2.955 3.926 ( 0.000 0.000 -2.955) 2.955 4.150 ( 0.000 -0.000 -0.055) 0.055 4.150 ( 0.000 0.000 -0.055) 0.055 4.874 ( 0.000 -0.000 -0.523) 0.523 4.874 ( 0.000 0.000 -0.523) 0.523 4.881 ( 0.000 -0.000 1.671) 1.671 4.881 ( -0.000 0.000 1.671) 1.671 6.224 ( 0.000 0.000 -2.469) 2.469 6.224 ( 0.000 0.000 -2.469) 2.469 6.270 ( 0.000 -0.000 -3.091) 3.091 6.270 ( 0.000 0.000 -3.091) 3.091 6.539 ( 0.000 0.000 1.575) 1.575 6.539 ( 0.000 0.000 1.575) 1.575 6.851 ( 0.000 0.000 -1.154) 1.154 6.851 ( 0.000 0.000 -1.154) 1.154 9.328 ( 0.000 0.000 1.861) 1.861 9.328 ( 0.000 0.000 1.861) 1.861 9.411 ( 0.000 -0.000 1.259) 1.259 9.411 ( 0.000 0.000 1.259) 1.259 9.752 ( 0.000 0.000 3.488) 3.488 9.752 ( 0.000 0.000 3.488) 3.488 10.141 ( 0.000 0.000 0.738) 0.738 10.141 ( 0.000 0.000 0.738) 0.738 10.538 ( 0.000 0.000 2.689) 2.689 10.538 ( 0.000 0.000 2.689) 2.689 10.708 ( 0.000 -0.000 1.100) 1.100 10.708 ( 0.000 0.000 1.100) 1.100 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 14.609 14.609 14.609) 25.304 2.185 ( 14.671 14.671 14.671) 25.410 2.997 ( 8.497 8.497 8.497) 14.718 3.168 ( 0.255 0.255 0.255) 0.442 3.275 ( 8.164 8.164 8.164) 14.140 3.299 ( -0.641 -0.641 -0.641) 1.110 3.521 ( -0.599 -0.599 -0.599) 1.037 3.651 ( 4.863 4.863 4.863) 8.424 3.820 ( 1.018 1.018 1.018) 1.762 4.068 ( -6.907 -6.907 -6.907) 11.964 4.152 ( -2.912 -2.912 -2.912) 5.043 4.273 ( -6.218 -6.218 -6.218) 10.771 4.837 ( -1.584 -1.584 -1.584) 2.744 4.898 ( 0.647 0.647 0.647) 1.120 4.952 ( -1.536 -1.536 -1.536) 2.660 4.973 ( -1.238 -1.238 -1.238) 2.144 6.185 ( -1.039 -1.039 -1.039) 1.800 6.212 ( -0.737 -0.737 -0.737) 1.277 6.370 ( -1.541 -1.541 -1.541) 2.669 6.378 ( -1.857 -1.857 -1.857) 3.217 6.504 ( -0.363 -0.363 -0.363) 0.629 6.565 ( 0.194 0.194 0.194) 0.336 6.816 ( 0.032 0.032 0.032) 0.056 6.964 ( -1.812 -1.812 -1.812) 3.138 9.215 ( 1.325 1.325 1.325) 2.295 9.293 ( 1.449 1.449 1.449) 2.510 9.480 ( -0.432 -0.432 -0.432) 0.749 9.485 ( -0.121 -0.121 -0.121) 0.210 9.613 ( 3.423 3.423 3.423) 5.929 9.784 ( -0.858 -0.858 -0.858) 1.486 10.103 ( 1.478 1.478 1.478) 2.560 10.112 ( 1.045 1.045 1.045) 1.810 10.426 ( 2.692 2.692 2.692) 4.662 10.553 ( 0.751 0.751 0.751) 1.301 10.666 ( 0.727 0.727 0.727) 1.260 10.744 ( -0.052 -0.052 -0.052) 0.090 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 13.207 13.087 13.217) 22.812 2.520 ( 14.834 11.286 12.054) 22.198 2.993 ( -7.727 6.597 7.637) 12.710 3.073 ( -7.605 6.233 6.760) 11.933 3.375 ( 7.523 -2.261 -3.096) 8.444 3.491 ( 5.203 2.443 -1.268) 5.886 3.529 ( 4.189 -1.718 0.416) 4.547 3.752 ( 1.168 0.653 2.622) 2.943 3.832 ( 2.144 -0.088 -1.306) 2.513 3.960 ( -2.338 -5.636 -4.687) 7.694 4.116 ( -1.937 -0.448 -2.371) 3.094 4.151 ( -3.517 -3.977 -4.612) 7.032 4.801 ( -1.116 -0.387 0.110) 1.186 4.881 ( -2.777 0.848 1.309) 3.185 4.927 ( -0.111 -0.401 0.187) 0.456 4.956 ( -0.884 -0.387 -0.823) 1.268 6.176 ( 0.342 -1.801 -1.895) 2.637 6.207 ( 0.000 -1.754 -1.845) 2.546 6.319 ( -2.398 -2.691 -2.887) 4.618 6.336 ( -2.188 -2.792 -2.929) 4.600 6.516 ( 1.152 0.783 0.939) 1.680 6.562 ( -0.581 0.645 0.781) 1.168 6.826 ( 1.016 -0.749 -0.597) 1.397 6.915 ( -2.693 -1.601 -1.462) 3.458 9.253 ( 2.273 2.071 2.185) 3.772 9.315 ( 0.425 2.116 2.452) 3.266 9.450 ( -1.286 2.052 0.266) 2.436 9.470 ( -1.539 -0.221 0.534) 1.644 9.699 ( 4.068 2.938 2.900) 5.796 9.777 ( -0.126 1.011 1.449) 1.771 10.117 ( 0.626 1.681 1.554) 2.373 10.137 ( 0.450 0.755 1.016) 1.343 10.482 ( 2.630 2.963 3.057) 5.004 10.556 ( -0.544 2.043 2.261) 3.096 10.689 ( 1.461 0.902 0.698) 1.854 10.739 ( -0.538 0.478 0.338) 0.795 ======================= Grid point 184 (37/45) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( -7.013 9.699 10.877) 16.173 2.676 ( 7.013 9.699 10.877) 16.173 2.893 ( -6.464 9.309 9.939) 15.074 2.893 ( 6.464 9.309 9.939) 15.074 3.503 ( -3.029 -1.398 -2.550) 4.199 3.503 ( 3.029 -1.398 -2.550) 4.199 3.642 ( -5.978 -4.016 -4.658) 8.577 3.642 ( 5.978 -4.016 -4.658) 8.577 3.934 ( -2.098 -3.656 0.072) 4.216 3.934 ( 2.098 -3.656 0.072) 4.216 4.103 ( -3.010 1.345 -3.463) 4.782 4.103 ( 3.010 1.345 -3.463) 4.782 4.816 ( -2.588 0.562 1.992) 3.314 4.816 ( 2.588 0.562 1.992) 3.314 4.936 ( -0.822 0.178 0.106) 0.848 4.936 ( 0.822 0.178 0.106) 0.848 6.196 ( -1.196 -2.134 -2.311) 3.365 6.196 ( 1.196 -2.134 -2.311) 3.365 6.300 ( -0.829 -2.955 -3.261) 4.478 6.300 ( 0.829 -2.955 -3.261) 4.478 6.542 ( -1.240 0.867 1.132) 1.890 6.542 ( 1.240 0.867 1.132) 1.890 6.861 ( -2.333 -1.377 -1.101) 2.925 6.861 ( 2.333 -1.377 -1.101) 2.925 9.300 ( -1.851 2.251 2.724) 3.990 9.300 ( 1.851 2.251 2.724) 3.990 9.442 ( -0.700 1.630 0.530) 1.851 9.442 ( 0.700 1.630 0.530) 1.851 9.761 ( -1.730 2.211 2.646) 3.858 9.761 ( 1.730 2.211 2.646) 3.858 10.132 ( -0.718 1.179 1.323) 1.912 10.132 ( 0.718 1.179 1.323) 1.912 10.530 ( -1.908 2.764 3.053) 4.539 10.530 ( 1.908 2.764 3.053) 4.539 10.720 ( -1.301 0.887 0.567) 1.673 10.720 ( 1.301 0.887 0.567) 1.673 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( 11.623 11.810 12.311) 20.643 2.788 ( 12.261 12.810 6.783) 18.985 3.084 ( -0.572 0.145 7.770) 7.793 3.174 ( -0.683 0.576 2.882) 3.017 3.322 ( 2.808 1.032 -0.105) 2.993 3.487 ( 0.159 -1.578 1.663) 2.298 3.522 ( -0.658 0.574 -1.606) 1.828 3.671 ( -6.957 -7.826 -1.847) 10.632 3.871 ( -1.146 0.938 -4.540) 4.775 3.906 ( -0.233 1.249 1.335) 1.843 4.055 ( 0.330 -2.677 -4.901) 5.594 4.123 ( 0.367 -0.466 -2.885) 2.946 4.807 ( 1.018 1.454 0.293) 1.799 4.892 ( -0.375 -0.389 2.249) 2.313 4.932 ( -0.109 0.736 1.556) 1.724 4.949 ( -0.048 -0.391 1.125) 1.192 6.151 ( -0.316 -0.406 -2.651) 2.700 6.182 ( -0.671 -0.792 -2.670) 2.865 6.254 ( -2.791 -2.807 -3.417) 5.230 6.277 ( -2.723 -2.800 -3.618) 5.324 6.540 ( 1.271 1.340 1.411) 2.324 6.573 ( 0.120 0.174 1.403) 1.419 6.815 ( -0.130 -0.021 -1.594) 1.600 6.874 ( -2.345 -2.252 -1.896) 3.764 9.303 ( 2.467 2.597 2.490) 4.362 9.356 ( 1.048 1.409 2.775) 3.284 9.448 ( -0.199 -1.045 0.985) 1.450 9.467 ( -0.657 -0.728 0.161) 0.994 9.771 ( 3.395 3.478 4.897) 6.900 9.810 ( 1.435 1.655 3.713) 4.311 10.138 ( 0.666 0.665 1.364) 1.657 10.154 ( 0.321 0.412 0.304) 0.604 10.543 ( 2.647 2.739 3.583) 5.230 10.591 ( 0.783 0.948 3.139) 3.371 10.709 ( 1.189 1.023 1.154) 1.947 10.744 ( -0.047 -0.159 0.913) 0.928 ======================= Grid point 193 (39/45) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( -6.811 10.833 8.865) 15.567 2.896 ( 6.811 10.833 8.865) 15.567 3.073 ( -5.952 6.940 5.946) 10.906 3.073 ( 5.952 6.940 5.946) 10.906 3.452 ( -5.513 -3.486 -0.287) 6.529 3.452 ( 5.513 -3.486 -0.287) 6.529 3.539 ( -3.411 -5.438 -1.144) 6.521 3.539 ( 3.411 -5.438 -1.144) 6.521 3.866 ( -1.554 -2.306 -3.115) 4.175 3.866 ( 1.554 -2.306 -3.115) 4.175 4.112 ( -2.275 -0.419 -4.386) 4.959 4.112 ( 2.275 -0.419 -4.386) 4.959 4.852 ( -2.879 2.594 2.469) 4.595 4.852 ( 2.879 2.594 2.469) 4.595 4.941 ( -0.673 -0.041 2.118) 2.223 4.941 ( 0.673 -0.041 2.118) 2.223 6.164 ( -1.236 -0.839 -3.064) 3.409 6.164 ( 1.236 -0.839 -3.064) 3.409 6.233 ( -1.031 -3.073 -3.800) 4.994 6.233 ( 1.031 -3.073 -3.800) 4.994 6.564 ( -0.921 1.027 1.684) 2.177 6.564 ( 0.921 1.027 1.684) 2.177 6.830 ( -1.590 -1.421 -1.994) 2.919 6.830 ( 1.590 -1.421 -1.994) 2.919 9.348 ( -1.629 2.195 2.805) 3.917 9.348 ( 1.629 2.195 2.805) 3.917 9.452 ( -0.597 -0.521 0.656) 1.028 9.452 ( 0.597 -0.521 0.656) 1.028 9.819 ( -0.911 2.791 5.107) 5.891 9.819 ( 0.911 2.791 5.107) 5.891 10.150 ( -0.517 0.494 0.650) 0.966 10.150 ( 0.517 0.494 0.650) 0.966 10.585 ( -1.278 2.241 3.751) 4.553 10.585 ( 1.278 2.241 3.751) 4.553 10.733 ( -0.949 0.349 1.130) 1.516 10.733 ( 0.949 0.349 1.130) 1.516 ======================= Grid point 204 (40/45) ======================= q-point: ( 0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 10.615 -7.238 8.186) 15.234 2.904 ( 10.615 7.238 8.186) 15.234 3.080 ( 6.682 -6.394 5.516) 10.768 3.080 ( 6.682 6.394 5.516) 10.768 3.440 ( -3.045 -6.245 0.566) 6.971 3.440 ( -3.045 6.245 0.566) 6.971 3.534 ( -5.386 -2.541 -1.043) 6.046 3.534 ( -5.386 2.541 -1.043) 6.046 3.890 ( -3.612 -1.958 -4.457) 6.062 3.890 ( -3.612 1.958 -4.457) 6.062 4.084 ( 1.195 -3.193 -2.299) 4.112 4.084 ( 1.195 3.193 -2.299) 4.112 4.857 ( 2.159 -2.730 1.600) 3.830 4.857 ( 2.159 2.730 1.600) 3.830 4.943 ( -0.016 -0.271 2.256) 2.272 4.943 ( -0.016 0.271 2.256) 2.272 6.162 ( -0.803 -1.196 -2.989) 3.318 6.162 ( -0.803 1.196 -2.989) 3.318 6.233 ( -2.981 -0.976 -3.652) 4.814 6.233 ( -2.981 0.976 -3.652) 4.814 6.565 ( 0.964 -0.913 1.572) 2.058 6.565 ( 0.964 0.913 1.572) 2.058 6.831 ( -1.500 -1.582 -2.128) 3.046 6.831 ( -1.500 1.582 -2.128) 3.046 9.352 ( 2.101 -1.798 2.487) 3.719 9.352 ( 2.101 1.798 2.487) 3.719 9.445 ( -0.241 -0.911 1.291) 1.598 9.445 ( -0.241 0.911 1.291) 1.598 9.821 ( 2.661 -0.958 4.881) 5.641 9.821 ( 2.661 0.958 4.881) 5.641 10.151 ( 0.454 -0.542 0.581) 0.915 10.151 ( 0.454 0.542 0.581) 0.915 10.587 ( 2.157 -1.311 3.600) 4.397 10.587 ( 2.157 1.311 3.600) 4.397 10.731 ( 0.442 -0.976 1.297) 1.682 10.731 ( 0.442 0.976 1.297) 1.682 ======================= Grid point 206 (41/45) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 0.000 -0.000 7.341) 7.341 3.067 ( 0.000 0.000 7.341) 7.341 3.117 ( -0.000 -0.000 4.609) 4.609 3.117 ( -0.000 0.000 4.609) 4.609 3.429 ( -0.000 -0.000 0.160) 0.160 3.429 ( 0.000 0.000 0.160) 0.160 3.441 ( -0.000 -0.000 1.584) 1.584 3.441 ( 0.000 0.000 1.584) 1.584 3.844 ( 0.000 0.000 -4.662) 4.662 3.844 ( 0.000 0.000 -4.662) 4.662 4.103 ( 0.000 0.000 -4.988) 4.988 4.103 ( 0.000 0.000 -4.988) 4.988 4.893 ( 0.000 -0.000 2.662) 2.662 4.893 ( 0.000 0.000 2.662) 2.662 4.932 ( 0.000 0.000 3.103) 3.103 4.932 ( 0.000 0.000 3.103) 3.103 6.160 ( 0.000 -0.000 -3.373) 3.373 6.160 ( 0.000 0.000 -3.373) 3.373 6.194 ( 0.000 -0.000 -3.927) 3.927 6.194 ( -0.000 0.000 -3.927) 3.927 6.576 ( 0.000 0.000 1.934) 1.934 6.576 ( 0.000 0.000 1.934) 1.934 6.813 ( 0.000 0.000 -2.520) 2.520 6.813 ( 0.000 0.000 -2.520) 2.520 9.377 ( 0.000 0.000 2.609) 2.609 9.377 ( 0.000 0.000 2.609) 2.609 9.440 ( 0.000 0.000 1.302) 1.302 9.440 ( -0.000 0.000 1.302) 1.302 9.852 ( 0.000 0.000 5.847) 5.847 9.852 ( 0.000 0.000 5.847) 5.847 10.154 ( 0.000 0.000 0.278) 0.278 10.154 ( 0.000 0.000 0.278) 0.278 10.611 ( 0.000 0.000 4.016) 4.016 10.611 ( 0.000 0.000 4.016) 4.016 10.736 ( -0.000 -0.000 1.389) 1.389 10.736 ( 0.000 0.000 1.389) 1.389 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 9.785 9.785 9.785) 16.947 2.957 ( 9.784 9.784 9.784) 16.946 3.219 ( 1.274 1.274 1.274) 2.207 3.255 ( 4.023 4.023 4.023) 6.968 3.282 ( 0.104 0.104 0.104) 0.179 3.474 ( -0.692 -0.692 -0.692) 1.198 3.513 ( -1.193 -1.193 -1.193) 2.067 3.625 ( -4.625 -4.625 -4.625) 8.012 3.767 ( -1.903 -1.903 -1.903) 3.296 3.907 ( -5.100 -5.100 -5.100) 8.833 3.977 ( 0.491 0.491 0.491) 0.850 4.057 ( -3.057 -3.057 -3.057) 5.295 4.844 ( 3.280 3.280 3.280) 5.682 4.935 ( 1.378 1.378 1.378) 2.387 4.969 ( 1.471 1.471 1.471) 2.547 4.974 ( 1.008 1.008 1.008) 1.745 6.109 ( -1.112 -1.112 -1.112) 1.926 6.140 ( -1.363 -1.363 -1.363) 2.361 6.181 ( -3.111 -3.111 -3.111) 5.389 6.205 ( -3.085 -3.085 -3.085) 5.344 6.571 ( 1.566 1.566 1.566) 2.713 6.598 ( 0.873 0.873 0.873) 1.511 6.782 ( -1.219 -1.219 -1.219) 2.111 6.825 ( -2.555 -2.555 -2.555) 4.426 9.356 ( 2.507 2.507 2.507) 4.342 9.408 ( 1.769 1.769 1.769) 3.064 9.447 ( -0.403 -0.403 -0.403) 0.698 9.473 ( -0.019 -0.019 -0.019) 0.034 9.872 ( 4.246 4.246 4.246) 7.354 9.889 ( 3.332 3.332 3.332) 5.771 10.154 ( 0.008 0.008 0.008) 0.014 10.156 ( -0.006 -0.006 -0.006) 0.011 10.614 ( 3.006 3.006 3.006) 5.206 10.648 ( 1.929 1.929 1.929) 3.341 10.731 ( 1.032 1.032 1.032) 1.788 10.758 ( 0.300 0.300 0.300) 0.520 ======================= Grid point 274 (43/45) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( -3.310 8.489 8.620) 12.543 3.084 ( 3.310 8.489 8.620) 12.543 3.195 ( -1.881 4.886 4.975) 7.223 3.195 ( 1.881 4.886 4.975) 7.223 3.438 ( -6.061 -0.903 -0.834) 6.185 3.438 ( 6.061 -0.903 -0.834) 6.185 3.504 ( -2.935 -1.814 -2.285) 4.138 3.504 ( 2.935 -1.814 -2.285) 4.138 3.799 ( -3.946 -3.687 -3.096) 6.225 3.799 ( 3.946 -3.687 -3.096) 6.225 4.006 ( -1.868 -4.306 -4.769) 6.691 4.006 ( 1.868 -4.306 -4.769) 6.691 4.918 ( -2.925 3.612 3.552) 5.849 4.918 ( 2.925 3.612 3.552) 5.849 4.986 ( -0.248 1.492 1.626) 2.221 4.986 ( 0.248 1.492 1.626) 2.221 6.111 ( -1.252 -1.599 -1.660) 2.623 6.111 ( 1.252 -1.599 -1.660) 2.623 6.158 ( -1.064 -3.179 -3.142) 4.594 6.158 ( 1.064 -3.179 -3.142) 4.594 6.599 ( -0.857 1.637 1.637) 2.468 6.599 ( 0.857 1.637 1.637) 2.468 6.781 ( -1.289 -2.434 -2.414) 3.663 6.781 ( 1.289 -2.434 -2.414) 3.663 9.402 ( -1.772 2.063 2.147) 3.465 9.402 ( 1.772 2.063 2.147) 3.465 9.461 ( -1.078 0.223 0.110) 1.106 9.461 ( 1.078 0.223 0.110) 1.106 9.924 ( -0.379 4.490 4.511) 6.376 9.924 ( 0.379 4.490 4.511) 6.376 10.152 ( -0.137 -0.453 -0.447) 0.650 10.152 ( 0.137 -0.453 -0.447) 0.650 10.658 ( -0.995 2.883 2.917) 4.220 10.658 ( 0.995 2.883 2.917) 4.220 10.752 ( -0.809 0.602 0.567) 1.157 10.752 ( 0.809 0.602 0.567) 1.157 ======================= Grid point 287 (44/45) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 0.000 -0.000 6.580) 6.580 3.221 ( 0.000 0.000 6.580) 6.580 3.222 ( -0.000 -0.000 5.060) 5.060 3.222 ( -0.000 0.000 5.060) 5.060 3.435 ( -0.000 -0.000 0.451) 0.451 3.435 ( 0.000 0.000 0.451) 0.451 3.463 ( -0.000 -0.000 0.304) 0.304 3.463 ( 0.000 0.000 0.304) 0.304 3.758 ( 0.000 0.000 -2.510) 2.510 3.758 ( 0.000 0.000 -2.510) 2.510 3.952 ( 0.000 0.000 -8.711) 8.711 3.952 ( 0.000 0.000 -8.711) 8.711 4.969 ( -0.000 -0.000 3.805) 3.805 4.969 ( 0.000 0.000 3.805) 3.805 4.996 ( 0.000 0.000 2.590) 2.590 4.996 ( 0.000 0.000 2.590) 2.590 6.098 ( 0.000 -0.000 -2.196) 2.196 6.098 ( -0.000 0.000 -2.196) 2.196 6.119 ( 0.000 -0.000 -3.013) 3.013 6.119 ( -0.000 0.000 -3.013) 3.013 6.621 ( 0.000 0.000 2.435) 2.435 6.621 ( 0.000 0.000 2.435) 2.435 6.750 ( 0.000 0.000 -3.399) 3.399 6.750 ( 0.000 0.000 -3.399) 3.399 9.427 ( 0.000 0.000 2.050) 2.050 9.427 ( 0.000 0.000 2.050) 2.050 9.459 ( 0.000 -0.000 0.496) 0.496 9.459 ( 0.000 0.000 0.496) 0.496 9.978 ( 0.000 0.000 5.909) 5.909 9.978 ( 0.000 0.000 5.909) 5.909 10.143 ( 0.000 0.000 -1.584) 1.584 10.143 ( 0.000 0.000 -1.584) 1.584 10.691 ( 0.000 0.000 3.463) 3.463 10.691 ( 0.000 0.000 3.463) 3.463 10.757 ( -0.000 -0.000 0.390) 0.390 10.757 ( 0.000 0.000 0.390) 0.390 ======================= Grid point 412 (45/45) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( -0.263 -0.263 -0.263) 0.455 3.292 ( -0.263 -0.263 -0.263) 0.455 3.292 ( 0.263 0.263 0.263) 0.455 3.292 ( 0.263 0.263 0.263) 0.455 3.450 ( -0.569 -0.569 -0.569) 0.985 3.450 ( -0.569 -0.569 -0.569) 0.985 3.450 ( 0.569 0.569 0.569) 0.985 3.450 ( 0.569 0.569 0.569) 0.985 3.788 ( -3.047 -3.047 -3.047) 5.277 3.788 ( -3.047 -3.047 -3.047) 5.277 3.788 ( 3.047 3.047 3.047) 5.277 3.788 ( 3.047 3.047 3.047) 5.277 5.020 ( -0.365 -0.365 -0.365) 0.632 5.020 ( -0.365 -0.365 -0.365) 0.632 5.020 ( 0.365 0.365 0.365) 0.632 5.020 ( 0.365 0.365 0.365) 0.632 6.080 ( -0.288 -0.288 -0.288) 0.499 6.080 ( -0.288 -0.288 -0.288) 0.499 6.080 ( 0.288 0.288 0.288) 0.499 6.080 ( 0.288 0.288 0.288) 0.499 6.680 ( -1.717 -1.717 -1.717) 2.974 6.680 ( -1.717 -1.717 -1.717) 2.974 6.680 ( 1.717 1.717 1.717) 2.974 6.680 ( 1.717 1.717 1.717) 2.974 9.457 ( -0.413 -0.413 -0.413) 0.715 9.457 ( -0.413 -0.413 -0.413) 0.715 9.457 ( 0.413 0.413 0.413) 0.715 9.457 ( 0.413 0.413 0.413) 0.715 10.084 ( -2.174 -2.174 -2.174) 3.765 10.084 ( -2.174 -2.174 -2.174) 3.765 10.084 ( 2.174 2.174 2.174) 3.765 10.084 ( 2.174 2.174 2.174) 3.765 10.745 ( -0.850 -0.850 -0.850) 1.472 10.745 ( -0.850 -0.850 -0.850) 1.472 10.745 ( 0.850 0.850 0.850) 1.472 10.745 ( 0.850 0.850 0.850) 1.472 =================== 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 3/18432 10.0 8856.336 8856.336 8856.336 0.000 0.000 0.000 3/18432 20.0 2642.756 2642.756 2642.756 0.000 0.000 0.000 3/18432 30.0 1012.658 1012.658 1012.658 0.000 0.000 0.000 3/18432 40.0 543.335 543.335 543.335 0.000 0.000 0.000 3/18432 50.0 348.688 348.688 348.688 0.000 0.000 0.000 3/18432 60.0 247.452 247.452 247.452 0.000 0.000 0.000 3/18432 70.0 187.630 187.630 187.630 0.000 0.000 0.000 3/18432 80.0 149.230 149.230 149.230 0.000 0.000 0.000 3/18432 90.0 123.028 123.028 123.028 0.000 0.000 0.000 3/18432 100.0 104.273 104.273 104.273 0.000 0.000 0.000 3/18432 110.0 90.318 90.318 90.318 0.000 0.000 0.000 3/18432 120.0 79.597 79.597 79.597 0.000 0.000 0.000 3/18432 130.0 71.140 71.140 71.140 0.000 0.000 0.000 3/18432 140.0 64.315 64.315 64.315 0.000 0.000 0.000 3/18432 150.0 58.703 58.703 58.703 0.000 0.000 0.000 3/18432 160.0 54.011 54.011 54.011 0.000 0.000 0.000 3/18432 170.0 50.032 50.032 50.032 0.000 0.000 0.000 3/18432 180.0 46.616 46.616 46.616 0.000 0.000 0.000 3/18432 190.0 43.652 43.652 43.652 0.000 0.000 0.000 3/18432 200.0 41.055 41.055 41.055 0.000 0.000 0.000 3/18432 210.0 38.760 38.760 38.760 0.000 0.000 0.000 3/18432 220.0 36.718 36.718 36.718 0.000 0.000 0.000 3/18432 230.0 34.889 34.889 34.889 0.000 0.000 0.000 3/18432 240.0 33.240 33.240 33.240 0.000 0.000 0.000 3/18432 250.0 31.745 31.745 31.745 0.000 0.000 0.000 3/18432 260.0 30.384 30.384 30.384 0.000 0.000 0.000 3/18432 270.0 29.139 29.139 29.139 0.000 0.000 0.000 3/18432 280.0 27.996 27.996 27.996 0.000 0.000 0.000 3/18432 290.0 26.942 26.942 26.942 0.000 0.000 0.000 3/18432 300.0 25.967 25.967 25.967 0.000 0.000 0.000 3/18432 310.0 25.063 25.063 25.063 0.000 0.000 0.000 3/18432 320.0 24.221 24.221 24.221 0.000 0.000 0.000 3/18432 330.0 23.436 23.436 23.436 0.000 0.000 0.000 3/18432 340.0 22.702 22.702 22.702 0.000 0.000 0.000 3/18432 350.0 22.013 22.013 22.013 0.000 0.000 0.000 3/18432 360.0 21.367 21.367 21.367 0.000 0.000 0.000 3/18432 370.0 20.758 20.758 20.758 0.000 0.000 0.000 3/18432 380.0 20.184 20.184 20.184 0.000 0.000 0.000 3/18432 390.0 19.641 19.641 19.641 0.000 0.000 0.000 3/18432 400.0 19.128 19.128 19.128 0.000 0.000 0.000 3/18432 410.0 18.641 18.641 18.641 0.000 0.000 0.000 3/18432 420.0 18.180 18.180 18.180 0.000 0.000 0.000 3/18432 430.0 17.741 17.741 17.741 0.000 0.000 0.000 3/18432 440.0 17.323 17.323 17.323 0.000 0.000 0.000 3/18432 450.0 16.925 16.925 16.925 0.000 0.000 0.000 3/18432 460.0 16.545 16.545 16.545 0.000 0.000 0.000 3/18432 470.0 16.182 16.182 16.182 0.000 0.000 0.000 3/18432 480.0 15.835 15.835 15.835 0.000 0.000 0.000 3/18432 490.0 15.502 15.502 15.502 0.000 0.000 0.000 3/18432 500.0 15.184 15.184 15.184 0.000 0.000 0.000 3/18432 510.0 14.879 14.879 14.879 0.000 0.000 0.000 3/18432 520.0 14.586 14.586 14.586 0.000 0.000 0.000 3/18432 530.0 14.304 14.304 14.304 0.000 0.000 0.000 3/18432 540.0 14.034 14.034 14.034 0.000 0.000 0.000 3/18432 550.0 13.773 13.773 13.773 0.000 0.000 0.000 3/18432 560.0 13.522 13.522 13.522 0.000 0.000 0.000 3/18432 570.0 13.281 13.281 13.281 0.000 0.000 0.000 3/18432 580.0 13.047 13.047 13.047 0.000 0.000 0.000 3/18432 590.0 12.822 12.822 12.822 0.000 0.000 0.000 3/18432 600.0 12.605 12.605 12.605 0.000 0.000 0.000 3/18432 610.0 12.395 12.395 12.395 0.000 0.000 0.000 3/18432 620.0 12.192 12.192 12.192 0.000 0.000 0.000 3/18432 630.0 11.996 11.996 11.996 0.000 0.000 0.000 3/18432 640.0 11.806 11.806 11.806 0.000 0.000 0.000 3/18432 650.0 11.622 11.622 11.622 0.000 0.000 0.000 3/18432 660.0 11.444 11.444 11.444 0.000 0.000 0.000 3/18432 670.0 11.271 11.271 11.271 0.000 0.000 0.000 3/18432 680.0 11.103 11.103 11.103 0.000 0.000 0.000 3/18432 690.0 10.940 10.940 10.940 0.000 0.000 0.000 3/18432 700.0 10.782 10.782 10.782 0.000 0.000 0.000 3/18432 710.0 10.629 10.629 10.629 0.000 0.000 0.000 3/18432 720.0 10.480 10.480 10.480 0.000 0.000 0.000 3/18432 730.0 10.335 10.335 10.335 0.000 0.000 0.000 3/18432 740.0 10.194 10.194 10.194 0.000 0.000 0.000 3/18432 750.0 10.057 10.057 10.057 0.000 0.000 0.000 3/18432 760.0 9.924 9.924 9.924 0.000 0.000 0.000 3/18432 770.0 9.794 9.794 9.794 0.000 0.000 0.000 3/18432 780.0 9.667 9.667 9.667 0.000 0.000 0.000 3/18432 790.0 9.544 9.544 9.544 0.000 0.000 0.000 3/18432 800.0 9.424 9.424 9.424 0.000 0.000 0.000 3/18432 810.0 9.307 9.307 9.307 0.000 0.000 0.000 3/18432 820.0 9.193 9.193 9.193 0.000 0.000 0.000 3/18432 830.0 9.081 9.081 9.081 0.000 0.000 0.000 3/18432 840.0 8.972 8.972 8.972 0.000 0.000 0.000 3/18432 850.0 8.866 8.866 8.866 0.000 0.000 0.000 3/18432 860.0 8.763 8.763 8.763 0.000 0.000 0.000 3/18432 870.0 8.661 8.661 8.661 0.000 0.000 0.000 3/18432 880.0 8.562 8.562 8.562 0.000 0.000 0.000 3/18432 890.0 8.466 8.466 8.466 0.000 0.000 0.000 3/18432 900.0 8.371 8.371 8.371 0.000 0.000 0.000 3/18432 910.0 8.279 8.279 8.279 0.000 0.000 0.000 3/18432 920.0 8.189 8.189 8.189 0.000 0.000 0.000 3/18432 930.0 8.100 8.100 8.100 0.000 0.000 0.000 3/18432 940.0 8.014 8.014 8.014 0.000 0.000 0.000 3/18432 950.0 7.929 7.929 7.929 0.000 0.000 0.000 3/18432 960.0 7.846 7.846 7.846 0.000 0.000 0.000 3/18432 970.0 7.765 7.765 7.765 0.000 0.000 0.000 3/18432 980.0 7.686 7.686 7.686 0.000 0.000 0.000 3/18432 990.0 7.608 7.608 7.608 0.000 0.000 0.000 3/18432 1000.0 7.531 7.531 7.531 0.000 0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|