----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:54:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.939629270000000 2.939629270000000 5.355440435000000 b 2.939629270000000 -2.939629270000000 5.355440435000000 c 2.939629270000000 2.939629270000000 -5.355440435000000 Atomic positions (fractional): *1 F 0.79905922051151 0.29905922051151 0.83734905188997 18.998 2 F 0.53828983137846 0.03828983137846 0.83734905188997 18.998 3 F 0.20094077948849 0.70094077948849 0.16265094811003 18.998 4 F 0.70094077948849 0.53828983137846 0.50000000000000 18.998 5 F 0.46171016862154 0.96171016862154 0.16265094811003 18.998 6 F 0.96171016862154 0.79905922051151 0.50000000000000 18.998 7 F 0.29905922051151 0.46171016862154 0.50000000000000 18.998 8 F 0.03828983137846 0.20094077948849 0.50000000000000 18.998 *9 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 *11 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 12 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.879258540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.879258540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710880870000000 Atomic positions (fractional): *1 F 0.16867452594499 0.66867452594499 0.13038469456652 18.998 > 1 2 F 0.66867452594499 0.16867452594499 0.36961530543348 18.998 > 2 3 F 0.33132547405501 0.83132547405501 0.36961530543348 18.998 > 3 4 F 0.16867452594499 0.33132547405501 0.36961530543348 18.998 > 4 5 F 0.83132547405501 0.33132547405501 0.13038469456652 18.998 > 5 6 F 0.66867452594499 0.83132547405501 0.13038469456652 18.998 > 6 7 F 0.33132547405501 0.16867452594499 0.13038469456652 18.998 > 7 8 F 0.83132547405501 0.66867452594499 0.36961530543348 18.998 > 8 9 F 0.66867452594499 0.16867452594499 0.63038469456652 18.998 > 1 10 F 0.16867452594499 0.66867452594499 0.86961530543348 18.998 > 2 11 F 0.83132547405501 0.33132547405501 0.86961530543348 18.998 > 3 12 F 0.66867452594499 0.83132547405501 0.86961530543348 18.998 > 4 13 F 0.33132547405501 0.83132547405501 0.63038469456652 18.998 > 5 14 F 0.16867452594499 0.33132547405501 0.63038469456652 18.998 > 6 15 F 0.83132547405501 0.66867452594499 0.63038469456652 18.998 > 7 16 F 0.33132547405501 0.16867452594499 0.86961530543348 18.998 > 8 *17 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 9 18 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 10 19 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 20 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 10 *21 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 11 22 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 12 23 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 11 24 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.758517080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.758517080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710880870000000 Atomic positions (fractional): *1 F 0.08433726297249 0.33433726297249 0.13038469456652 18.998 > 1 2 F 0.58433726297249 0.33433726297249 0.13038469456652 18.998 > 1 3 F 0.08433726297249 0.83433726297249 0.13038469456652 18.998 > 1 4 F 0.58433726297249 0.83433726297249 0.13038469456652 18.998 > 1 5 F 0.33433726297249 0.08433726297249 0.36961530543348 18.998 > 2 6 F 0.83433726297249 0.08433726297249 0.36961530543348 18.998 > 2 7 F 0.33433726297249 0.58433726297249 0.36961530543348 18.998 > 2 8 F 0.83433726297249 0.58433726297249 0.36961530543348 18.998 > 2 9 F 0.16566273702751 0.41566273702751 0.36961530543348 18.998 > 3 10 F 0.66566273702751 0.41566273702751 0.36961530543348 18.998 > 3 11 F 0.16566273702751 0.91566273702751 0.36961530543348 18.998 > 3 12 F 0.66566273702751 0.91566273702751 0.36961530543348 18.998 > 3 13 F 0.08433726297249 0.16566273702751 0.36961530543348 18.998 > 4 14 F 0.58433726297249 0.16566273702751 0.36961530543348 18.998 > 4 15 F 0.08433726297249 0.66566273702751 0.36961530543348 18.998 > 4 16 F 0.58433726297249 0.66566273702751 0.36961530543348 18.998 > 4 17 F 0.41566273702751 0.16566273702751 0.13038469456652 18.998 > 5 18 F 0.91566273702751 0.16566273702751 0.13038469456652 18.998 > 5 19 F 0.41566273702751 0.66566273702751 0.13038469456652 18.998 > 5 20 F 0.91566273702751 0.66566273702751 0.13038469456652 18.998 > 5 21 F 0.33433726297249 0.41566273702751 0.13038469456652 18.998 > 6 22 F 0.83433726297249 0.41566273702751 0.13038469456652 18.998 > 6 23 F 0.33433726297249 0.91566273702751 0.13038469456652 18.998 > 6 24 F 0.83433726297249 0.91566273702751 0.13038469456652 18.998 > 6 25 F 0.16566273702751 0.08433726297249 0.13038469456652 18.998 > 7 26 F 0.66566273702751 0.08433726297249 0.13038469456652 18.998 > 7 27 F 0.16566273702751 0.58433726297249 0.13038469456652 18.998 > 7 28 F 0.66566273702751 0.58433726297249 0.13038469456652 18.998 > 7 29 F 0.41566273702751 0.33433726297249 0.36961530543348 18.998 > 8 30 F 0.91566273702751 0.33433726297249 0.36961530543348 18.998 > 8 31 F 0.41566273702751 0.83433726297249 0.36961530543348 18.998 > 8 32 F 0.91566273702751 0.83433726297249 0.36961530543348 18.998 > 8 33 F 0.33433726297249 0.08433726297249 0.63038469456652 18.998 > 1 34 F 0.83433726297249 0.08433726297249 0.63038469456652 18.998 > 1 35 F 0.33433726297249 0.58433726297249 0.63038469456652 18.998 > 1 36 F 0.83433726297249 0.58433726297249 0.63038469456652 18.998 > 1 37 F 0.08433726297249 0.33433726297249 0.86961530543348 18.998 > 2 38 F 0.58433726297249 0.33433726297249 0.86961530543348 18.998 > 2 39 F 0.08433726297249 0.83433726297249 0.86961530543348 18.998 > 2 40 F 0.58433726297249 0.83433726297249 0.86961530543348 18.998 > 2 41 F 0.41566273702751 0.16566273702751 0.86961530543348 18.998 > 3 42 F 0.91566273702751 0.16566273702751 0.86961530543348 18.998 > 3 43 F 0.41566273702751 0.66566273702751 0.86961530543348 18.998 > 3 44 F 0.91566273702751 0.66566273702751 0.86961530543348 18.998 > 3 45 F 0.33433726297249 0.41566273702751 0.86961530543348 18.998 > 4 46 F 0.83433726297249 0.41566273702751 0.86961530543348 18.998 > 4 47 F 0.33433726297249 0.91566273702751 0.86961530543348 18.998 > 4 48 F 0.83433726297249 0.91566273702751 0.86961530543348 18.998 > 4 49 F 0.16566273702751 0.41566273702751 0.63038469456652 18.998 > 5 50 F 0.66566273702751 0.41566273702751 0.63038469456652 18.998 > 5 51 F 0.16566273702751 0.91566273702751 0.63038469456652 18.998 > 5 52 F 0.66566273702751 0.91566273702751 0.63038469456652 18.998 > 5 53 F 0.08433726297249 0.16566273702751 0.63038469456652 18.998 > 6 54 F 0.58433726297249 0.16566273702751 0.63038469456652 18.998 > 6 55 F 0.08433726297249 0.66566273702751 0.63038469456652 18.998 > 6 56 F 0.58433726297249 0.66566273702751 0.63038469456652 18.998 > 6 57 F 0.41566273702751 0.33433726297249 0.63038469456652 18.998 > 7 58 F 0.91566273702751 0.33433726297249 0.63038469456652 18.998 > 7 59 F 0.41566273702751 0.83433726297249 0.63038469456652 18.998 > 7 60 F 0.91566273702751 0.83433726297249 0.63038469456652 18.998 > 7 61 F 0.16566273702751 0.08433726297249 0.86961530543348 18.998 > 8 62 F 0.66566273702751 0.08433726297249 0.86961530543348 18.998 > 8 63 F 0.16566273702751 0.58433726297249 0.86961530543348 18.998 > 8 64 F 0.66566273702751 0.58433726297249 0.86961530543348 18.998 > 8 *65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 9 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 9 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 9 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 9 69 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 10 70 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 10 71 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 10 72 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 10 73 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 9 74 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 9 75 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 9 76 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 9 77 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 10 78 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 10 79 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 10 80 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 10 *81 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 11 82 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 11 83 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 11 84 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 11 85 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 12 86 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 12 87 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 12 88 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 12 89 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 11 90 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 11 91 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 11 92 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 11 93 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 12 94 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 12 95 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 12 96 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8399524 0.0000000 0.0000000 0.0000000 3.8399524 0.0000000 0.0000000 0.0000000 4.1595547 -------------------------- Born effective charges -------------------------- 1 F -1.2232727 0.0498403 -0.5323914 0.0498403 -1.2232727 -0.5323914 -0.5744614 -0.5744614 -1.3671475 2 F -1.2232727 0.0498403 0.5323914 0.0498403 -1.2232727 0.5323914 0.5744614 0.5744614 -1.3671475 3 F -1.2232727 0.0498403 -0.5323914 0.0498403 -1.2232727 -0.5323914 -0.5744614 -0.5744614 -1.3671475 4 F -1.2232727 -0.0498403 0.5323914 -0.0498403 -1.2232727 -0.5323914 0.5744614 -0.5744614 -1.3671475 5 F -1.2232727 0.0498403 0.5323914 0.0498403 -1.2232727 0.5323914 0.5744614 0.5744614 -1.3671475 6 F -1.2232727 -0.0498403 -0.5323914 -0.0498403 -1.2232727 0.5323914 -0.5744614 0.5744614 -1.3671475 7 F -1.2232727 -0.0498403 0.5323914 -0.0498403 -1.2232727 -0.5323914 0.5744614 -0.5744614 -1.3671475 8 F -1.2232727 -0.0498403 -0.5323914 -0.0498403 -1.2232727 0.5323914 -0.5744614 0.5744614 -1.3671475 9 Pd 1.3006718 -1.1830061 0.0000000 -1.1830061 1.3006718 0.0000000 0.0000000 0.0000000 2.5115436 10 Pd 1.3006718 1.1830061 0.0000000 1.1830061 1.3006718 0.0000000 0.0000000 0.0000000 2.5115436 11 Pb 3.5924191 0.0000000 0.0000000 0.0000000 3.5924191 0.0000000 0.0000000 0.0000000 2.9570466 12 Pb 3.5924191 0.0000000 0.0000000 0.0000000 3.5924191 0.0000000 0.0000000 0.0000000 2.9570466 ---------------------------------------------------------------------------- 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: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.276 Solver_block: 160 / 160 - Time: 0.183 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.467 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:54:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:54:56]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.939629270000000 2.939629270000000 5.355440435000000 b 2.939629270000000 -2.939629270000000 5.355440435000000 c 2.939629270000000 2.939629270000000 -5.355440435000000 Atomic positions (fractional): 1 F 0.79905922051151 0.29905922051151 0.83734905188997 18.998 2 F 0.53828983137846 0.03828983137846 0.83734905188997 18.998 3 F 0.20094077948849 0.70094077948849 0.16265094811003 18.998 4 F 0.70094077948849 0.53828983137846 0.50000000000000 18.998 5 F 0.46171016862154 0.96171016862154 0.16265094811003 18.998 6 F 0.96171016862154 0.79905922051151 0.50000000000000 18.998 7 F 0.29905922051151 0.46171016862154 0.50000000000000 18.998 8 F 0.03828983137846 0.20094077948849 0.50000000000000 18.998 9 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 11 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 12 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.758517080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.758517080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710880870000000 Atomic positions (fractional): 1 F 0.08433726297249 0.33433726297249 0.13038469456652 18.998 > 1 2 F 0.58433726297249 0.33433726297249 0.13038469456652 18.998 > 1 3 F 0.08433726297249 0.83433726297249 0.13038469456652 18.998 > 1 4 F 0.58433726297249 0.83433726297249 0.13038469456652 18.998 > 1 5 F 0.33433726297249 0.08433726297249 0.36961530543348 18.998 > 5 6 F 0.83433726297249 0.08433726297249 0.36961530543348 18.998 > 5 7 F 0.33433726297249 0.58433726297249 0.36961530543348 18.998 > 5 8 F 0.83433726297249 0.58433726297249 0.36961530543348 18.998 > 5 9 F 0.16566273702751 0.41566273702751 0.36961530543348 18.998 > 9 10 F 0.66566273702751 0.41566273702751 0.36961530543348 18.998 > 9 11 F 0.16566273702751 0.91566273702751 0.36961530543348 18.998 > 9 12 F 0.66566273702751 0.91566273702751 0.36961530543348 18.998 > 9 13 F 0.08433726297249 0.16566273702751 0.36961530543348 18.998 > 13 14 F 0.58433726297249 0.16566273702751 0.36961530543348 18.998 > 13 15 F 0.08433726297249 0.66566273702751 0.36961530543348 18.998 > 13 16 F 0.58433726297249 0.66566273702751 0.36961530543348 18.998 > 13 17 F 0.41566273702751 0.16566273702751 0.13038469456652 18.998 > 17 18 F 0.91566273702751 0.16566273702751 0.13038469456652 18.998 > 17 19 F 0.41566273702751 0.66566273702751 0.13038469456652 18.998 > 17 20 F 0.91566273702751 0.66566273702751 0.13038469456652 18.998 > 17 21 F 0.33433726297249 0.41566273702751 0.13038469456652 18.998 > 21 22 F 0.83433726297249 0.41566273702751 0.13038469456652 18.998 > 21 23 F 0.33433726297249 0.91566273702751 0.13038469456652 18.998 > 21 24 F 0.83433726297249 0.91566273702751 0.13038469456652 18.998 > 21 25 F 0.16566273702751 0.08433726297249 0.13038469456652 18.998 > 25 26 F 0.66566273702751 0.08433726297249 0.13038469456652 18.998 > 25 27 F 0.16566273702751 0.58433726297249 0.13038469456652 18.998 > 25 28 F 0.66566273702751 0.58433726297249 0.13038469456652 18.998 > 25 29 F 0.41566273702751 0.33433726297249 0.36961530543348 18.998 > 29 30 F 0.91566273702751 0.33433726297249 0.36961530543348 18.998 > 29 31 F 0.41566273702751 0.83433726297249 0.36961530543348 18.998 > 29 32 F 0.91566273702751 0.83433726297249 0.36961530543348 18.998 > 29 33 F 0.33433726297249 0.08433726297249 0.63038469456652 18.998 > 1 34 F 0.83433726297249 0.08433726297249 0.63038469456652 18.998 > 1 35 F 0.33433726297249 0.58433726297249 0.63038469456652 18.998 > 1 36 F 0.83433726297249 0.58433726297249 0.63038469456652 18.998 > 1 37 F 0.08433726297249 0.33433726297249 0.86961530543348 18.998 > 5 38 F 0.58433726297249 0.33433726297249 0.86961530543348 18.998 > 5 39 F 0.08433726297249 0.83433726297249 0.86961530543348 18.998 > 5 40 F 0.58433726297249 0.83433726297249 0.86961530543348 18.998 > 5 41 F 0.41566273702751 0.16566273702751 0.86961530543348 18.998 > 9 42 F 0.91566273702751 0.16566273702751 0.86961530543348 18.998 > 9 43 F 0.41566273702751 0.66566273702751 0.86961530543348 18.998 > 9 44 F 0.91566273702751 0.66566273702751 0.86961530543348 18.998 > 9 45 F 0.33433726297249 0.41566273702751 0.86961530543348 18.998 > 13 46 F 0.83433726297249 0.41566273702751 0.86961530543348 18.998 > 13 47 F 0.33433726297249 0.91566273702751 0.86961530543348 18.998 > 13 48 F 0.83433726297249 0.91566273702751 0.86961530543348 18.998 > 13 49 F 0.16566273702751 0.41566273702751 0.63038469456652 18.998 > 17 50 F 0.66566273702751 0.41566273702751 0.63038469456652 18.998 > 17 51 F 0.16566273702751 0.91566273702751 0.63038469456652 18.998 > 17 52 F 0.66566273702751 0.91566273702751 0.63038469456652 18.998 > 17 53 F 0.08433726297249 0.16566273702751 0.63038469456652 18.998 > 21 54 F 0.58433726297249 0.16566273702751 0.63038469456652 18.998 > 21 55 F 0.08433726297249 0.66566273702751 0.63038469456652 18.998 > 21 56 F 0.58433726297249 0.66566273702751 0.63038469456652 18.998 > 21 57 F 0.41566273702751 0.33433726297249 0.63038469456652 18.998 > 25 58 F 0.91566273702751 0.33433726297249 0.63038469456652 18.998 > 25 59 F 0.41566273702751 0.83433726297249 0.63038469456652 18.998 > 25 60 F 0.91566273702751 0.83433726297249 0.63038469456652 18.998 > 25 61 F 0.16566273702751 0.08433726297249 0.86961530543348 18.998 > 29 62 F 0.66566273702751 0.08433726297249 0.86961530543348 18.998 > 29 63 F 0.16566273702751 0.58433726297249 0.86961530543348 18.998 > 29 64 F 0.66566273702751 0.58433726297249 0.86961530543348 18.998 > 29 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 69 70 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 69 71 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 69 72 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 69 73 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 74 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 75 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 76 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65 77 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 69 78 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 69 79 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 69 80 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 69 81 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 81 82 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 81 83 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 81 84 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 81 85 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 85 86 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 85 87 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 85 88 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 85 89 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 81 90 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 81 91 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 81 92 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 81 93 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 85 94 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 85 95 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 85 96 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8399524 0.0000000 0.0000000 0.0000000 3.8399524 0.0000000 0.0000000 0.0000000 4.1595547 -------------------------- Born effective charges -------------------------- 1 F -1.2232727 0.0498403 -0.5323914 0.0498403 -1.2232727 -0.5323914 -0.5744614 -0.5744614 -1.3671475 2 F -1.2232727 0.0498403 0.5323914 0.0498403 -1.2232727 0.5323914 0.5744614 0.5744614 -1.3671475 3 F -1.2232727 0.0498403 -0.5323914 0.0498403 -1.2232727 -0.5323914 -0.5744614 -0.5744614 -1.3671475 4 F -1.2232727 -0.0498403 0.5323914 -0.0498403 -1.2232727 -0.5323914 0.5744614 -0.5744614 -1.3671475 5 F -1.2232727 0.0498403 0.5323914 0.0498403 -1.2232727 0.5323914 0.5744614 0.5744614 -1.3671475 6 F -1.2232727 -0.0498403 -0.5323914 -0.0498403 -1.2232727 0.5323914 -0.5744614 0.5744614 -1.3671475 7 F -1.2232727 -0.0498403 0.5323914 -0.0498403 -1.2232727 -0.5323914 0.5744614 -0.5744614 -1.3671475 8 F -1.2232727 -0.0498403 -0.5323914 -0.0498403 -1.2232727 0.5323914 -0.5744614 0.5744614 -1.3671475 9 Pd 1.3006718 -1.1830061 0.0000000 -1.1830061 1.3006718 0.0000000 0.0000000 0.0000000 2.5115436 10 Pd 1.3006718 1.1830061 0.0000000 1.1830061 1.3006718 0.0000000 0.0000000 0.0000000 2.5115436 11 Pb 3.5924191 0.0000000 0.0000000 0.0000000 3.5924191 0.0000000 0.0000000 0.0000000 2.9570466 12 Pb 3.5924191 0.0000000 0.0000000 0.0000000 3.5924191 0.0000000 0.0000000 0.0000000 2.9570466 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xxx) 0.00000005 (xxx) 0.00000005 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:55:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:02]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.939629270000000 2.939629270000000 5.355440435000000 b 2.939629270000000 -2.939629270000000 5.355440435000000 c 2.939629270000000 2.939629270000000 -5.355440435000000 Atomic positions (fractional): 1 F 0.79905922051151 0.29905922051151 0.83734905188997 18.998 2 F 0.53828983137846 0.03828983137846 0.83734905188997 18.998 3 F 0.20094077948849 0.70094077948849 0.16265094811003 18.998 4 F 0.70094077948849 0.53828983137846 0.50000000000000 18.998 5 F 0.46171016862154 0.96171016862154 0.16265094811003 18.998 6 F 0.96171016862154 0.79905922051151 0.50000000000000 18.998 7 F 0.29905922051151 0.46171016862154 0.50000000000000 18.998 8 F 0.03828983137846 0.20094077948849 0.50000000000000 18.998 9 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 11 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 12 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.758517080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.758517080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710880870000000 Atomic positions (fractional): 1 F 0.08433726297249 0.33433726297249 0.13038469456652 18.998 > 1 2 F 0.58433726297249 0.33433726297249 0.13038469456652 18.998 > 1 3 F 0.08433726297249 0.83433726297249 0.13038469456652 18.998 > 1 4 F 0.58433726297249 0.83433726297249 0.13038469456652 18.998 > 1 5 F 0.33433726297249 0.08433726297249 0.36961530543348 18.998 > 5 6 F 0.83433726297249 0.08433726297249 0.36961530543348 18.998 > 5 7 F 0.33433726297249 0.58433726297249 0.36961530543348 18.998 > 5 8 F 0.83433726297249 0.58433726297249 0.36961530543348 18.998 > 5 9 F 0.16566273702751 0.41566273702751 0.36961530543348 18.998 > 9 10 F 0.66566273702751 0.41566273702751 0.36961530543348 18.998 > 9 11 F 0.16566273702751 0.91566273702751 0.36961530543348 18.998 > 9 12 F 0.66566273702751 0.91566273702751 0.36961530543348 18.998 > 9 13 F 0.08433726297249 0.16566273702751 0.36961530543348 18.998 > 13 14 F 0.58433726297249 0.16566273702751 0.36961530543348 18.998 > 13 15 F 0.08433726297249 0.66566273702751 0.36961530543348 18.998 > 13 16 F 0.58433726297249 0.66566273702751 0.36961530543348 18.998 > 13 17 F 0.41566273702751 0.16566273702751 0.13038469456652 18.998 > 17 18 F 0.91566273702751 0.16566273702751 0.13038469456652 18.998 > 17 19 F 0.41566273702751 0.66566273702751 0.13038469456652 18.998 > 17 20 F 0.91566273702751 0.66566273702751 0.13038469456652 18.998 > 17 21 F 0.33433726297249 0.41566273702751 0.13038469456652 18.998 > 21 22 F 0.83433726297249 0.41566273702751 0.13038469456652 18.998 > 21 23 F 0.33433726297249 0.91566273702751 0.13038469456652 18.998 > 21 24 F 0.83433726297249 0.91566273702751 0.13038469456652 18.998 > 21 25 F 0.16566273702751 0.08433726297249 0.13038469456652 18.998 > 25 26 F 0.66566273702751 0.08433726297249 0.13038469456652 18.998 > 25 27 F 0.16566273702751 0.58433726297249 0.13038469456652 18.998 > 25 28 F 0.66566273702751 0.58433726297249 0.13038469456652 18.998 > 25 29 F 0.41566273702751 0.33433726297249 0.36961530543348 18.998 > 29 30 F 0.91566273702751 0.33433726297249 0.36961530543348 18.998 > 29 31 F 0.41566273702751 0.83433726297249 0.36961530543348 18.998 > 29 32 F 0.91566273702751 0.83433726297249 0.36961530543348 18.998 > 29 33 F 0.33433726297249 0.08433726297249 0.63038469456652 18.998 > 1 34 F 0.83433726297249 0.08433726297249 0.63038469456652 18.998 > 1 35 F 0.33433726297249 0.58433726297249 0.63038469456652 18.998 > 1 36 F 0.83433726297249 0.58433726297249 0.63038469456652 18.998 > 1 37 F 0.08433726297249 0.33433726297249 0.86961530543348 18.998 > 5 38 F 0.58433726297249 0.33433726297249 0.86961530543348 18.998 > 5 39 F 0.08433726297249 0.83433726297249 0.86961530543348 18.998 > 5 40 F 0.58433726297249 0.83433726297249 0.86961530543348 18.998 > 5 41 F 0.41566273702751 0.16566273702751 0.86961530543348 18.998 > 9 42 F 0.91566273702751 0.16566273702751 0.86961530543348 18.998 > 9 43 F 0.41566273702751 0.66566273702751 0.86961530543348 18.998 > 9 44 F 0.91566273702751 0.66566273702751 0.86961530543348 18.998 > 9 45 F 0.33433726297249 0.41566273702751 0.86961530543348 18.998 > 13 46 F 0.83433726297249 0.41566273702751 0.86961530543348 18.998 > 13 47 F 0.33433726297249 0.91566273702751 0.86961530543348 18.998 > 13 48 F 0.83433726297249 0.91566273702751 0.86961530543348 18.998 > 13 49 F 0.16566273702751 0.41566273702751 0.63038469456652 18.998 > 17 50 F 0.66566273702751 0.41566273702751 0.63038469456652 18.998 > 17 51 F 0.16566273702751 0.91566273702751 0.63038469456652 18.998 > 17 52 F 0.66566273702751 0.91566273702751 0.63038469456652 18.998 > 17 53 F 0.08433726297249 0.16566273702751 0.63038469456652 18.998 > 21 54 F 0.58433726297249 0.16566273702751 0.63038469456652 18.998 > 21 55 F 0.08433726297249 0.66566273702751 0.63038469456652 18.998 > 21 56 F 0.58433726297249 0.66566273702751 0.63038469456652 18.998 > 21 57 F 0.41566273702751 0.33433726297249 0.63038469456652 18.998 > 25 58 F 0.91566273702751 0.33433726297249 0.63038469456652 18.998 > 25 59 F 0.41566273702751 0.83433726297249 0.63038469456652 18.998 > 25 60 F 0.91566273702751 0.83433726297249 0.63038469456652 18.998 > 25 61 F 0.16566273702751 0.08433726297249 0.86961530543348 18.998 > 29 62 F 0.66566273702751 0.08433726297249 0.86961530543348 18.998 > 29 63 F 0.16566273702751 0.58433726297249 0.86961530543348 18.998 > 29 64 F 0.66566273702751 0.58433726297249 0.86961530543348 18.998 > 29 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 69 70 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 69 71 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 69 72 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 69 73 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 74 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 75 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 76 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65 77 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 69 78 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 69 79 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 69 80 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 69 81 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 81 82 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 81 83 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 81 84 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 81 85 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 85 86 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 85 87 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 85 88 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 85 89 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 81 90 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 81 91 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 81 92 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 81 93 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 85 94 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 85 95 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 85 96 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8399524 0.0000000 0.0000000 0.0000000 3.8399524 0.0000000 0.0000000 0.0000000 4.1595547 -------------------------- Born effective charges -------------------------- 1 F -1.2232727 0.0498403 -0.5323914 0.0498403 -1.2232727 -0.5323914 -0.5744614 -0.5744614 -1.3671475 2 F -1.2232727 0.0498403 0.5323914 0.0498403 -1.2232727 0.5323914 0.5744614 0.5744614 -1.3671475 3 F -1.2232727 0.0498403 -0.5323914 0.0498403 -1.2232727 -0.5323914 -0.5744614 -0.5744614 -1.3671475 4 F -1.2232727 -0.0498403 0.5323914 -0.0498403 -1.2232727 -0.5323914 0.5744614 -0.5744614 -1.3671475 5 F -1.2232727 0.0498403 0.5323914 0.0498403 -1.2232727 0.5323914 0.5744614 0.5744614 -1.3671475 6 F -1.2232727 -0.0498403 -0.5323914 -0.0498403 -1.2232727 0.5323914 -0.5744614 0.5744614 -1.3671475 7 F -1.2232727 -0.0498403 0.5323914 -0.0498403 -1.2232727 -0.5323914 0.5744614 -0.5744614 -1.3671475 8 F -1.2232727 -0.0498403 -0.5323914 -0.0498403 -1.2232727 0.5323914 -0.5744614 0.5744614 -1.3671475 9 Pd 1.3006718 -1.1830061 0.0000000 -1.1830061 1.3006718 0.0000000 0.0000000 0.0000000 2.5115436 10 Pd 1.3006718 1.1830061 0.0000000 1.1830061 1.3006718 0.0000000 0.0000000 0.0000000 2.5115436 11 Pb 3.5924191 0.0000000 0.0000000 0.0000000 3.5924191 0.0000000 0.0000000 0.0000000 2.9570466 12 Pb 3.5924191 0.0000000 0.0000000 0.0000000 3.5924191 0.0000000 0.0000000 0.0000000 2.9570466 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xxx) 0.00000005 (xxx) 0.00000005 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] 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: 0.73, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.702 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.140 ( 0.000 0.000 0.000) 0.000 7.140 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 12.226 ( 0.000 0.000 0.000) 0.000 12.226 ( 0.000 0.000 0.000) 0.000 13.981 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.364 ( 0.000 0.000 0.000) 0.000 14.364 ( 0.000 0.000 0.000) 0.000 14.699 ( 0.000 0.000 0.000) 0.000 14.709 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 9.832 9.832 0.000) 13.904 0.455 ( 11.992 11.992 0.000) 16.959 1.001 ( 25.707 25.707 0.000) 36.356 1.456 ( -0.995 -0.995 0.000) 1.407 2.380 ( -3.198 -3.198 0.000) 4.523 2.504 ( -3.769 -3.769 0.000) 5.330 2.544 ( -2.539 -2.539 0.000) 3.591 2.791 ( -1.795 -1.795 0.000) 2.538 2.836 ( 0.597 0.597 0.000) 0.844 2.885 ( 0.737 0.737 0.000) 1.042 3.049 ( -3.648 -3.648 0.000) 5.160 3.208 ( 3.489 3.489 0.000) 4.934 3.623 ( -2.977 -2.977 0.000) 4.211 3.752 ( 0.561 0.561 0.000) 0.793 3.938 ( 12.685 12.685 0.000) 17.939 5.159 ( -2.565 -2.565 0.000) 3.627 5.480 ( -6.840 -6.840 0.000) 9.673 5.531 ( -3.677 -3.677 0.000) 5.201 5.662 ( -0.833 -0.833 0.000) 1.179 6.165 ( 1.733 1.733 0.000) 2.451 6.216 ( -0.546 -0.546 0.000) 0.772 6.624 ( 0.028 0.028 0.000) 0.039 6.705 ( 3.236 3.236 0.000) 4.577 6.815 ( 5.227 5.227 0.000) 7.391 7.121 ( -0.428 -0.428 0.000) 0.606 7.163 ( 1.371 1.371 0.000) 1.939 8.441 ( 1.025 1.025 0.000) 1.449 8.815 ( -10.078 -10.078 0.000) 14.253 12.181 ( -2.095 -2.095 0.000) 2.962 12.407 ( 8.748 8.748 0.000) 12.371 14.030 ( 2.384 2.384 0.000) 3.372 14.279 ( -0.497 -0.497 0.000) 0.703 14.337 ( -1.369 -1.369 0.000) 1.936 14.648 ( -2.906 -2.906 0.000) 4.110 14.678 ( -1.356 -1.356 0.000) 1.918 15.362 ( -0.386 -0.386 0.000) 0.546 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 7.540 7.540 0.000) 10.663 0.901 ( 11.515 11.515 0.000) 16.285 1.435 ( 0.264 0.264 0.000) 0.373 1.908 ( 21.562 21.562 0.000) 30.493 2.251 ( -3.210 -3.210 0.000) 4.540 2.316 ( -9.926 -9.926 0.000) 14.038 2.326 ( -5.230 -5.230 0.000) 7.396 2.710 ( -1.868 -1.868 0.000) 2.641 2.885 ( 1.987 1.987 0.000) 2.810 2.921 ( 0.811 0.811 0.000) 1.147 2.954 ( -0.613 -0.613 0.000) 0.867 3.357 ( 3.781 3.781 0.000) 5.347 3.464 ( -4.991 -4.991 0.000) 7.058 3.770 ( 0.188 0.188 0.000) 0.266 4.442 ( 9.194 9.194 0.000) 13.002 5.037 ( -0.718 -0.718 0.000) 1.015 5.153 ( -9.580 -9.580 0.000) 13.549 5.425 ( -0.813 -0.813 0.000) 1.150 5.647 ( 0.292 0.292 0.000) 0.413 6.204 ( -0.051 -0.051 0.000) 0.072 6.247 ( 2.398 2.398 0.000) 3.391 6.615 ( -0.578 -0.578 0.000) 0.817 6.833 ( 3.060 3.060 0.000) 4.328 7.034 ( 5.681 5.681 0.000) 8.035 7.084 ( -1.578 -1.578 0.000) 2.231 7.251 ( 3.125 3.125 0.000) 4.419 8.318 ( -15.598 -15.598 0.000) 22.059 8.488 ( 1.345 1.345 0.000) 1.902 12.096 ( -2.041 -2.041 0.000) 2.886 12.802 ( 11.111 11.111 0.000) 15.713 14.140 ( 3.111 3.111 0.000) 4.400 14.263 ( -0.178 -0.178 0.000) 0.251 14.270 ( -2.024 -2.024 0.000) 2.863 14.509 ( -4.101 -4.101 0.000) 5.800 14.583 ( -3.758 -3.758 0.000) 5.315 15.372 ( 1.166 1.166 0.000) 1.649 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 5.124 5.124 0.000) 7.246 1.308 ( 9.675 9.675 0.000) 13.683 1.476 ( 1.476 1.476 0.000) 2.087 1.857 ( -12.969 -12.969 0.000) 18.341 2.136 ( -4.543 -4.543 0.000) 6.425 2.160 ( -1.443 -1.443 0.000) 2.041 2.450 ( 3.466 3.466 0.000) 4.901 2.826 ( 11.613 11.613 0.000) 16.423 2.914 ( -1.465 -1.465 0.000) 2.072 2.977 ( 1.207 1.207 0.000) 1.707 2.978 ( 2.847 2.847 0.000) 4.027 3.234 ( -6.034 -6.034 0.000) 8.533 3.506 ( 3.185 3.185 0.000) 4.504 3.747 ( -1.698 -1.698 0.000) 2.401 4.308 ( -11.338 -11.338 0.000) 16.034 4.828 ( -6.772 -6.772 0.000) 9.577 5.371 ( 13.409 13.409 0.000) 18.963 5.534 ( 6.995 6.995 0.000) 9.892 5.686 ( 1.598 1.598 0.000) 2.260 6.211 ( 0.380 0.380 0.000) 0.537 6.332 ( 1.894 1.894 0.000) 2.678 6.580 ( -1.218 -1.218 0.000) 1.723 6.916 ( 1.269 1.269 0.000) 1.794 7.010 ( -2.131 -2.131 0.000) 3.014 7.201 ( 2.226 2.226 0.000) 3.148 7.369 ( 2.647 2.647 0.000) 3.744 7.681 ( -16.941 -16.941 0.000) 23.958 8.533 ( 0.950 0.950 0.000) 1.343 12.042 ( -0.809 -0.809 0.000) 1.144 13.186 ( 8.567 8.567 0.000) 12.115 14.197 ( -1.688 -1.688 0.000) 2.388 14.222 ( 0.832 0.832 0.000) 1.177 14.294 ( 1.976 1.976 0.000) 2.794 14.362 ( -3.435 -3.435 0.000) 4.858 14.418 ( -4.335 -4.335 0.000) 6.130 15.444 ( 2.303 2.303 0.000) 3.257 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 2.301 2.301 0.000) 3.255 1.453 ( -6.663 -6.663 0.000) 9.422 1.515 ( 0.440 0.440 0.000) 0.622 1.594 ( 4.667 4.667 0.000) 6.600 2.001 ( -2.277 -2.277 0.000) 3.219 2.137 ( -0.054 -0.054 0.000) 0.077 2.460 ( -0.400 -0.400 0.000) 0.566 2.840 ( -1.551 -1.551 0.000) 2.193 3.014 ( 0.549 0.549 0.000) 0.776 3.043 ( -3.250 -3.250 0.000) 4.596 3.089 ( 2.463 2.463 0.000) 3.484 3.289 ( 10.016 10.016 0.000) 14.165 3.595 ( 1.311 1.311 0.000) 1.853 3.625 ( -4.766 -4.766 0.000) 6.741 3.900 ( -7.579 -7.579 0.000) 10.719 4.666 ( -1.921 -1.921 0.000) 2.716 5.742 ( 0.973 0.973 0.000) 1.376 5.776 ( 6.392 6.392 0.000) 9.040 5.916 ( 10.941 10.941 0.000) 15.473 6.227 ( 0.346 0.346 0.000) 0.489 6.382 ( 0.686 0.686 0.000) 0.971 6.532 ( -1.029 -1.029 0.000) 1.455 6.920 ( -13.575 -13.575 0.000) 19.197 6.935 ( 0.010 0.010 0.000) 0.015 6.945 ( -1.016 -1.016 0.000) 1.437 7.383 ( 0.031 0.031 0.000) 0.044 7.433 ( 0.759 0.759 0.000) 1.073 8.557 ( 0.322 0.322 0.000) 0.456 12.028 ( -0.099 -0.099 0.000) 0.139 13.415 ( 3.197 3.197 0.000) 4.521 14.151 ( -0.637 -0.637 0.000) 0.900 14.237 ( 0.176 0.176 0.000) 0.249 14.263 ( -1.590 -1.590 0.000) 2.249 14.300 ( -1.591 -1.591 0.000) 2.250 14.359 ( 1.022 1.022 0.000) 1.446 15.516 ( 1.133 1.133 0.000) 1.603 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.000 12.688 8.652) 15.357 0.806 ( 0.000 17.506 7.015) 18.859 1.437 ( 0.000 26.759 13.854) 30.133 1.500 ( -0.000 0.296 3.498) 3.511 2.402 ( -0.000 -6.988 1.932) 7.250 2.519 ( 0.000 -2.179 -3.593) 4.202 2.557 ( 0.000 4.408 1.446) 4.639 2.741 ( 0.000 -1.942 -2.898) 3.488 2.800 ( 0.000 0.801 -3.904) 3.985 2.931 ( 0.000 1.635 0.950) 1.891 3.045 ( -0.000 -5.558 4.057) 6.881 3.183 ( 0.000 4.480 -15.509) 16.143 3.235 ( -0.000 2.124 2.134) 3.011 3.832 ( -0.000 -17.613 9.295) 19.915 4.288 ( -0.000 18.306 13.417) 22.697 5.154 ( -0.000 -7.643 -3.644) 8.468 5.315 ( -0.000 -3.981 3.002) 4.986 5.560 ( 0.000 5.030 -13.240) 14.164 5.663 ( -0.000 -2.580 4.314) 5.027 6.037 ( 0.000 1.533 -9.436) 9.560 6.379 ( -0.000 2.654 8.117) 8.539 6.682 ( 0.000 2.679 -0.401) 2.709 6.726 ( 0.000 3.576 0.001) 3.576 6.856 ( 0.000 4.160 0.560) 4.198 7.046 ( 0.000 -2.889 -2.701) 3.955 7.222 ( -0.000 -0.872 7.546) 7.596 8.157 ( 0.000 12.014 -23.737) 26.604 8.596 ( -0.000 -17.517 -2.661) 17.718 12.324 ( -0.000 1.958 5.127) 5.488 12.428 ( 0.000 7.951 -1.207) 8.042 14.099 ( -0.000 -0.176 0.751) 0.771 14.239 ( -0.000 -1.763 -1.082) 2.068 14.301 ( -0.000 -0.676 0.604) 0.906 14.628 ( -0.000 -4.211 0.941) 4.315 14.745 ( -0.000 1.146 1.328) 1.754 15.464 ( -0.000 -10.660 13.319) 17.059 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 3.087 12.449 3.995) 13.434 1.092 ( -2.390 15.800 6.878) 17.397 1.510 ( -1.193 2.438 1.366) 3.038 2.032 ( 10.584 17.412 2.451) 20.523 2.216 ( -3.595 -8.103 5.313) 10.335 2.393 ( -7.616 -1.124 -1.670) 7.877 2.492 ( -9.273 2.008 2.578) 9.832 2.744 ( -4.754 2.572 -2.501) 5.956 2.832 ( 4.825 0.394 -0.572) 4.875 2.920 ( 0.454 -2.995 2.929) 4.214 2.960 ( 0.102 -0.267 0.202) 0.350 3.311 ( 8.695 -1.958 -8.125) 12.061 3.334 ( 5.066 0.834 0.269) 5.141 3.533 ( -0.617 -12.952 1.794) 13.090 4.650 ( 0.926 11.664 4.499) 12.536 4.951 ( 3.316 -9.496 11.290) 15.121 5.145 ( -14.738 3.334 -9.011) 17.593 5.635 ( 1.669 -1.615 3.939) 4.572 5.724 ( 2.930 6.342 -0.360) 6.995 6.087 ( -0.184 3.369 -9.128) 9.732 6.443 ( -0.271 3.800 8.950) 9.727 6.690 ( -4.123 2.857 -0.997) 5.114 6.807 ( 1.468 0.900 -1.601) 2.351 6.875 ( 1.001 1.663 -5.195) 5.546 7.029 ( 0.968 -2.514 -2.546) 3.706 7.266 ( 4.999 -0.507 4.637) 6.837 8.171 ( -4.511 -20.822 3.263) 21.554 8.335 ( 1.753 5.020 -15.533) 16.418 12.265 ( -5.930 1.016 7.687) 9.761 12.679 ( 9.605 4.832 -4.481) 11.648 14.164 ( 1.357 5.097 -3.171) 6.154 14.198 ( 3.321 -5.861 4.370) 8.030 14.336 ( -3.089 6.733 -3.318) 8.117 14.504 ( -2.483 -5.662 2.055) 6.515 14.723 ( -4.733 1.556 3.943) 6.354 15.310 ( 2.013 -6.763 2.707) 7.557 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -3.538 13.306 3.195) 14.134 1.337 ( 4.166 7.921 4.583) 10.055 1.548 ( -0.695 2.679 -3.393) 4.379 1.850 ( -10.910 -8.521 -0.588) 13.855 2.233 ( -2.608 -1.432 6.336) 6.999 2.306 ( -8.603 1.757 2.229) 9.059 2.468 ( -1.321 3.613 0.705) 3.911 2.806 ( 3.376 5.358 -3.968) 7.473 2.928 ( 2.069 1.415 0.703) 2.603 2.937 ( 1.321 -1.760 0.406) 2.238 2.966 ( 4.749 2.107 0.485) 5.218 3.247 ( -3.185 -6.408 3.736) 8.072 3.437 ( 8.303 -4.361 -7.032) 11.721 3.471 ( 5.180 -0.137 -1.206) 5.321 4.535 ( -6.843 -9.593 2.328) 12.012 4.891 ( -8.662 4.634 13.953) 17.064 5.178 ( -0.210 12.408 -16.247) 20.444 5.665 ( 3.464 -1.083 3.367) 4.950 5.923 ( 6.551 5.233 4.726) 9.625 6.144 ( -1.497 5.038 -2.143) 5.676 6.499 ( -0.776 3.138 9.873) 10.389 6.635 ( -6.710 2.300 -5.141) 8.760 6.850 ( 3.396 -1.749 -5.579) 6.761 6.935 ( 2.354 -1.179 -7.313) 7.773 6.976 ( -0.590 -2.702 -1.043) 2.956 7.292 ( 0.853 -5.375 -4.913) 7.332 7.739 ( -1.826 -13.848 16.174) 21.370 8.433 ( 1.117 2.722 -10.500) 10.905 12.185 ( -3.774 0.605 9.049) 9.823 12.907 ( 9.830 -0.866 -10.165) 14.167 14.146 ( 4.338 -7.195 7.022) 10.950 14.300 ( 1.187 5.583 -2.128) 6.092 14.354 ( -2.545 -4.184 0.785) 4.959 14.389 ( -6.849 7.154 -4.835) 11.022 14.677 ( -7.020 7.316 8.975) 13.541 15.282 ( 5.992 -5.172 -4.458) 9.085 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.502 -3.838 -0.290) 4.132 1.409 ( -7.901 9.143 3.938) 12.709 1.588 ( -0.362 3.099 -4.449) 5.434 1.683 ( -2.586 3.737 -2.204) 5.051 2.150 ( -4.870 1.060 11.805) 12.814 2.255 ( -3.364 4.230 3.343) 6.355 2.423 ( -2.465 -0.987 -3.165) 4.131 2.802 ( -2.154 -0.949 -5.812) 6.271 2.978 ( 2.344 -0.879 0.381) 2.532 2.989 ( 0.704 -1.919 -1.645) 2.624 3.065 ( 4.240 0.147 1.476) 4.492 3.196 ( 4.688 -2.622 1.755) 5.651 3.491 ( 3.939 -1.891 -0.265) 4.377 3.553 ( 2.955 -0.259 -1.320) 3.247 4.254 ( -8.840 -0.760 -3.253) 9.450 4.858 ( -6.869 6.527 23.949) 25.755 5.422 ( 1.009 10.424 -24.217) 26.385 5.697 ( 2.998 -2.432 1.334) 4.085 6.067 ( 2.604 -0.051 -10.160) 10.488 6.250 ( 3.302 1.393 -4.587) 5.821 6.515 ( -5.423 1.761 7.128) 9.128 6.540 ( -1.948 1.136 7.056) 7.407 6.807 ( -0.822 -5.640 3.033) 6.457 6.889 ( 0.336 -1.772 -3.007) 3.507 6.929 ( -0.544 -0.997 0.380) 1.197 7.201 ( 5.438 -6.680 -7.057) 11.135 7.618 ( 0.019 -1.250 14.036) 14.091 8.482 ( 0.114 1.222 -7.500) 7.600 12.148 ( -1.413 0.499 9.668) 9.783 13.014 ( 8.178 -5.524 -14.349) 17.415 14.100 ( 5.213 -6.804 7.584) 11.445 14.264 ( -0.911 -1.600 -1.173) 2.183 14.348 ( -4.823 3.747 -3.301) 6.943 14.413 ( -2.844 5.440 1.701) 6.369 14.721 ( -10.243 12.611 9.624) 18.883 15.305 ( 6.952 -5.988 -7.951) 12.141 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -7.441 7.441 9.743) 14.341 0.621 ( -9.089 9.089 12.866) 18.187 1.185 ( -20.283 20.283 19.267) 34.555 1.497 ( 0.947 -0.947 3.763) 3.995 2.383 ( 2.875 -2.875 0.353) 4.082 2.510 ( 2.399 -2.399 0.289) 3.405 2.519 ( 2.901 -2.901 -2.775) 4.953 2.756 ( 2.011 -2.011 -3.077) 4.189 2.826 ( -1.207 1.207 -0.489) 1.776 2.897 ( -0.498 0.498 0.144) 0.719 3.082 ( 3.921 -3.921 3.073) 6.340 3.150 ( -12.806 12.806 -17.530) 25.204 3.252 ( -4.039 4.039 0.755) 5.762 4.087 ( 13.581 -13.581 10.075) 21.689 4.097 ( -10.747 10.747 16.297) 22.284 5.064 ( 4.955 -4.955 -8.727) 11.192 5.455 ( 4.565 -4.565 -4.126) 7.662 5.517 ( -2.103 2.103 -2.600) 3.950 5.704 ( 0.700 -0.700 4.268) 4.382 6.027 ( -0.500 0.500 -8.167) 8.198 6.354 ( -0.728 0.728 8.266) 8.330 6.623 ( 0.061 -0.061 -0.163) 0.184 6.708 ( -3.052 3.052 0.196) 4.321 6.766 ( -1.983 1.983 -2.831) 3.984 7.097 ( 0.507 -0.507 -2.678) 2.772 7.264 ( -1.293 1.293 8.433) 8.629 7.977 ( -15.001 15.001 -28.513) 35.539 8.773 ( 9.044 -9.044 -4.555) 13.576 12.246 ( 0.637 -0.637 3.871) 3.975 12.391 ( -7.688 7.688 -1.704) 11.005 14.120 ( 3.802 -3.802 3.256) 6.286 14.260 ( 0.569 -0.569 -1.387) 1.603 14.346 ( 0.409 -0.409 0.963) 1.124 14.653 ( 1.771 -1.771 -1.862) 3.121 14.715 ( 1.080 -1.080 2.955) 3.326 15.611 ( 10.726 -10.726 20.161) 25.230 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.000 7.656 5.683) 9.534 1.434 ( 0.000 1.884 -5.035) 5.376 1.619 ( -0.000 7.751 10.636) 13.161 1.988 ( 0.000 -5.626 -10.038) 11.507 2.380 ( -0.000 1.020 12.213) 12.255 2.539 ( 0.000 5.854 -0.742) 5.901 2.676 ( -0.000 -0.300 1.430) 1.461 2.757 ( 0.000 -0.067 -1.938) 1.939 2.833 ( 0.000 8.812 -3.535) 9.495 2.887 ( -0.000 -4.201 3.606) 5.536 2.942 ( -0.000 -1.612 -0.131) 1.618 2.987 ( 0.000 -4.415 -3.832) 5.846 3.294 ( 0.000 2.374 -1.790) 2.973 3.368 ( -0.000 -9.050 1.003) 9.105 4.960 ( -0.000 -11.474 21.329) 24.219 5.010 ( 0.000 12.337 -3.036) 12.705 5.354 ( 0.000 7.736 -6.292) 9.971 5.471 ( 0.000 -2.587 -8.181) 8.580 5.729 ( -0.000 0.578 7.384) 7.407 5.912 ( 0.000 1.756 -12.081) 12.208 6.632 ( -0.000 1.755 6.227) 6.470 6.738 ( 0.000 1.318 -3.999) 4.211 6.821 ( 0.000 1.471 -0.256) 1.493 6.867 ( 0.000 -2.765 -2.049) 3.441 7.024 ( -0.000 3.545 5.346) 6.415 7.199 ( 0.000 -4.093 -2.865) 4.996 7.998 ( -0.000 -14.090 13.634) 19.606 8.115 ( 0.000 7.405 -17.596) 19.091 12.488 ( -0.000 0.343 5.814) 5.824 12.567 ( 0.000 1.391 -3.524) 3.789 14.148 ( -0.000 -5.488 5.821) 8.000 14.158 ( 0.000 5.638 -6.095) 8.303 14.424 ( 0.000 7.753 -5.838) 9.705 14.464 ( -0.000 -6.423 3.719) 7.422 14.920 ( 0.000 8.122 3.410) 8.809 15.149 ( -0.000 -11.697 0.704) 11.718 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.090 -3.712 0.656) 3.770 1.400 ( 2.876 -1.458 -3.751) 4.947 1.763 ( -5.245 0.083 -3.095) 6.090 1.803 ( -4.858 5.348 -1.070) 7.304 2.384 ( -2.212 -0.283 6.973) 7.321 2.499 ( -5.838 -0.154 -3.067) 6.597 2.659 ( -2.327 -0.540 4.842) 5.399 2.746 ( -0.048 -0.754 -5.662) 5.712 2.866 ( 3.983 -2.539 1.245) 4.884 2.926 ( 1.116 1.529 2.141) 2.858 2.936 ( 0.723 0.726 0.289) 1.065 3.046 ( 3.604 0.677 -6.992) 7.895 3.295 ( 4.355 0.131 3.586) 5.643 3.395 ( 1.854 4.551 -1.576) 5.161 4.629 ( -9.349 -10.981 15.805) 21.396 5.164 ( -7.066 10.259 -15.132) 19.600 5.376 ( 4.109 0.252 9.034) 9.928 5.601 ( 3.917 1.855 -7.302) 8.491 5.780 ( 4.357 -0.461 3.047) 5.337 5.981 ( 4.127 0.057 -14.370) 14.952 6.647 ( 0.603 -0.799 4.222) 4.339 6.739 ( -0.552 -0.122 -4.510) 4.545 6.794 ( -2.356 -1.224 2.224) 3.464 6.837 ( -0.688 0.176 -0.795) 1.066 7.052 ( -3.593 -2.563 1.695) 4.728 7.076 ( -2.885 -0.229 1.607) 3.310 7.821 ( 3.692 -7.335 16.962) 18.845 8.268 ( 1.308 6.588 -12.493) 14.184 12.441 ( -2.377 -1.282 9.546) 9.921 12.592 ( 2.585 -2.499 -6.199) 7.166 14.074 ( 2.382 -5.294 5.681) 8.123 14.300 ( 2.589 3.942 -4.013) 6.192 14.331 ( -1.264 -3.093 0.548) 3.386 14.524 ( -2.612 5.457 -4.676) 7.647 14.970 ( 1.458 -8.711 -2.712) 9.239 15.114 ( -3.092 14.487 2.559) 15.033 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.444 -8.859 -3.769) 9.638 1.420 ( 3.373 -3.621 -8.356) 9.712 1.648 ( -0.805 -0.342 -5.999) 6.063 1.917 ( -8.103 12.231 5.160) 15.553 2.324 ( 0.007 -1.365 -0.391) 1.420 2.392 ( -4.829 -0.170 -2.346) 5.371 2.595 ( -1.455 -1.017 4.671) 4.997 2.715 ( -1.274 0.040 -7.523) 7.630 2.898 ( 1.900 -0.455 -0.165) 1.960 2.924 ( 0.655 -1.727 0.004) 1.847 3.044 ( 4.315 1.074 8.137) 9.272 3.085 ( 1.184 0.080 -3.262) 3.471 3.429 ( 4.323 0.850 1.690) 4.719 3.489 ( -0.914 3.770 -1.713) 4.241 4.296 ( -6.344 -5.112 8.136) 11.514 5.221 ( -2.928 5.161 -17.867) 18.827 5.471 ( 5.966 -1.446 -2.968) 6.818 5.673 ( -2.569 5.081 10.439) 11.891 5.833 ( 3.303 -2.355 1.043) 4.188 6.001 ( 0.005 -2.060 -9.640) 9.857 6.627 ( 3.010 -4.105 -3.438) 6.142 6.726 ( 1.013 -2.595 -3.010) 4.101 6.744 ( -0.693 0.627 3.116) 3.253 6.801 ( -0.776 -3.078 -4.355) 5.389 6.881 ( -1.062 -2.381 3.489) 4.355 7.114 ( -3.847 5.650 9.674) 11.846 7.808 ( 2.897 -2.405 12.291) 12.855 8.383 ( -0.506 4.013 -7.237) 8.290 12.385 ( -0.233 -1.546 12.411) 12.509 12.577 ( 3.285 -4.230 -9.877) 11.236 14.031 ( 3.012 -4.423 5.779) 7.876 14.230 ( -0.834 -1.701 -0.287) 1.916 14.441 ( -1.337 4.367 -1.043) 4.685 14.595 ( -0.181 5.852 -1.248) 5.987 14.846 ( 3.780 -9.614 -8.211) 13.196 15.290 ( -9.404 14.980 1.107) 17.721 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -11.324 0.357 5.670) 12.670 1.234 ( -12.177 -0.224 7.427) 14.265 1.560 ( 0.329 -1.055 4.401) 4.538 2.056 ( 0.379 4.042 -0.786) 4.135 2.316 ( -2.638 -5.311 4.279) 7.313 2.412 ( -0.838 -4.076 3.750) 5.601 2.559 ( -3.808 -2.452 4.974) 6.727 2.688 ( -1.981 -4.081 -2.777) 5.319 2.832 ( -1.133 5.118 0.263) 5.249 2.948 ( -0.738 -0.307 -1.091) 1.353 2.989 ( 3.869 0.477 3.645) 5.336 3.135 ( 2.148 7.420 -9.092) 11.930 3.344 ( 0.356 5.496 0.117) 5.508 3.545 ( 12.648 -4.047 -0.385) 13.286 4.672 ( -9.291 -8.292 -6.754) 14.166 5.063 ( -1.903 -12.019 7.167) 14.123 5.203 ( 3.841 5.850 11.602) 13.549 5.667 ( -1.797 12.648 -4.255) 13.465 5.755 ( 0.315 2.599 8.262) 8.667 5.911 ( -2.141 2.728 -9.219) 9.850 6.588 ( -3.131 0.514 6.395) 7.139 6.664 ( -2.523 -4.531 -1.217) 5.327 6.793 ( -0.782 -1.139 -0.155) 1.390 6.823 ( -2.505 -3.687 -0.301) 4.467 6.975 ( 0.419 0.183 -3.548) 3.578 7.289 ( 4.406 0.422 -2.339) 5.007 8.007 ( -6.828 3.184 -16.770) 18.385 8.266 ( 13.008 -1.109 5.798) 14.285 12.413 ( -2.564 -2.824 7.198) 8.146 12.560 ( -4.260 3.826 -7.911) 9.765 14.088 ( -3.543 1.386 -4.645) 6.004 14.271 ( -3.536 0.468 -1.585) 3.903 14.310 ( 4.395 3.297 5.190) 7.558 14.547 ( 4.247 -2.177 2.415) 5.349 14.788 ( -4.026 -2.761 2.641) 5.550 15.375 ( 13.039 -2.548 3.844) 13.830 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -5.999 5.999 7.443) 11.287 1.139 ( -6.836 6.836 9.761) 13.738 1.553 ( 0.211 -0.211 4.678) 4.687 2.134 ( -12.161 12.161 9.727) 19.759 2.204 ( 7.820 -7.820 -4.335) 11.879 2.336 ( 3.392 -3.392 3.314) 5.830 2.515 ( -0.138 0.138 8.146) 8.148 2.619 ( 1.674 -1.674 -1.846) 3.001 2.888 ( -1.914 1.914 -0.450) 2.745 2.920 ( -0.769 0.769 -0.868) 1.392 3.028 ( 1.416 -1.416 4.058) 4.526 3.250 ( -5.128 5.128 -11.455) 13.557 3.414 ( -2.769 2.769 1.266) 4.115 3.646 ( 10.901 -10.901 -2.981) 15.702 4.467 ( 0.897 -0.897 -11.751) 11.819 4.914 ( 0.780 -0.780 17.201) 17.236 5.314 ( 1.623 -1.623 5.709) 6.153 5.784 ( -10.042 10.042 1.185) 14.252 5.806 ( -0.632 0.632 6.618) 6.678 5.910 ( -0.677 0.677 -5.929) 6.006 6.544 ( 3.609 -3.609 -1.818) 5.418 6.559 ( -1.908 1.908 7.689) 8.149 6.742 ( -1.361 1.361 -2.377) 3.059 6.796 ( -1.583 1.583 -1.751) 2.843 6.986 ( 1.063 -1.063 -5.344) 5.552 7.340 ( 2.472 -2.472 -2.999) 4.606 7.974 ( -5.873 5.873 -14.863) 17.026 8.387 ( 7.274 -7.274 2.910) 10.691 12.352 ( -0.616 0.616 8.556) 8.600 12.552 ( -5.085 5.085 -10.688) 12.882 14.067 ( -1.960 1.960 -4.361) 5.167 14.219 ( 0.361 -0.361 -0.566) 0.762 14.491 ( -4.255 4.255 9.207) 10.999 14.525 ( 3.437 -3.437 -0.742) 4.917 14.691 ( 2.976 -2.976 1.797) 4.576 15.484 ( 9.115 -9.115 5.237) 13.914 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 -9.506 -7.333) 12.006 1.248 ( -0.000 -14.097 -5.550) 15.151 1.576 ( 0.000 -0.158 -4.824) 4.827 1.994 ( -0.000 -6.526 -2.950) 7.161 2.396 ( 0.000 2.659 -8.392) 8.803 2.433 ( -0.000 -2.711 -0.190) 2.717 2.671 ( -0.000 -8.029 3.299) 8.681 2.676 ( -0.000 -0.566 2.332) 2.399 2.759 ( 0.000 0.371 -0.184) 0.414 2.953 ( -0.000 -0.388 0.525) 0.653 2.972 ( 0.000 4.401 1.565) 4.671 3.075 ( 0.000 3.827 -0.568) 3.869 3.276 ( -0.000 0.050 0.278) 0.283 3.586 ( 0.000 13.919 0.420) 13.925 4.777 ( -0.000 -11.661 -1.476) 11.754 5.098 ( 0.000 0.253 -8.170) 8.174 5.290 ( 0.000 3.385 -0.871) 3.495 5.449 ( -0.000 -5.321 5.187) 7.431 5.734 ( 0.000 1.715 -8.159) 8.337 5.883 ( -0.000 -1.044 9.638) 9.694 6.581 ( 0.000 -3.269 -6.918) 7.652 6.705 ( -0.000 -1.999 2.564) 3.251 6.784 ( -0.000 -2.504 0.288) 2.520 6.925 ( -0.000 3.310 3.163) 4.578 6.949 ( -0.000 -4.693 -1.455) 4.913 7.276 ( 0.000 4.209 -0.873) 4.299 7.974 ( -0.000 -7.745 17.691) 19.312 8.275 ( 0.000 14.537 -4.422) 15.194 12.459 ( 0.000 -2.786 -3.857) 4.758 12.506 ( -0.000 -4.915 3.832) 6.232 14.077 ( -0.000 -2.318 4.122) 4.729 14.231 ( 0.000 1.375 -3.089) 3.381 14.309 ( -0.000 -2.191 1.125) 2.463 14.569 ( 0.000 4.283 -1.889) 4.681 14.814 ( -0.000 -3.739 -1.680) 4.099 15.402 ( 0.000 15.075 -6.084) 16.256 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -1.019 -11.413 -8.729) 14.404 1.029 ( 4.714 -9.593 -11.363) 15.600 1.562 ( -0.645 0.082 -4.135) 4.186 1.894 ( 11.202 -13.786 -16.864) 24.493 2.344 ( -7.483 2.340 4.922) 9.257 2.418 ( -4.161 1.591 -3.094) 5.423 2.509 ( 0.139 -1.107 -1.582) 1.936 2.670 ( -1.938 -0.243 3.061) 3.631 2.829 ( 3.997 0.552 -0.903) 4.135 2.922 ( -0.799 -1.552 0.454) 1.804 3.064 ( -0.359 3.279 -1.135) 3.488 3.120 ( 5.295 -3.717 4.978) 8.162 3.342 ( 4.581 -0.832 -2.063) 5.093 3.822 ( -6.971 16.133 2.752) 17.789 4.533 ( -4.524 -5.243 -1.023) 7.000 4.961 ( -4.943 -5.356 -7.375) 10.368 5.304 ( 1.817 2.999 1.068) 3.666 5.567 ( 12.622 -7.043 2.821) 14.726 5.786 ( 0.743 1.794 -6.588) 6.868 5.892 ( 1.250 0.028 6.183) 6.308 6.532 ( 0.955 -2.418 -7.248) 7.700 6.627 ( -3.639 -1.262 0.923) 3.960 6.758 ( 1.894 -2.750 0.748) 3.422 6.772 ( -4.672 -2.188 0.061) 5.159 6.997 ( 0.115 1.612 5.119) 5.368 7.364 ( 0.006 3.531 -2.231) 4.176 7.863 ( 5.262 -8.698 12.905) 16.429 8.492 ( -3.744 10.503 2.314) 11.388 12.355 ( -0.969 -3.306 -4.620) 5.763 12.458 ( 4.487 -6.156 5.956) 9.670 14.061 ( -1.232 0.833 3.087) 3.427 14.228 ( 0.292 -0.466 1.345) 1.453 14.379 ( 5.071 1.742 -4.702) 7.131 14.592 ( -2.536 0.664 1.302) 2.927 14.746 ( -2.195 -0.533 -1.098) 2.511 15.646 ( -7.134 15.380 -10.712) 20.054 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 7.789 2.617 -4.783) 9.508 1.437 ( 4.284 0.046 3.635) 5.619 1.574 ( 5.903 -3.928 -9.517) 11.868 1.938 ( -8.828 -5.588 8.414) 13.414 2.368 ( 1.507 -0.781 -8.920) 9.080 2.471 ( 3.597 -6.703 1.799) 7.817 2.626 ( 3.118 -2.464 -6.848) 7.918 2.734 ( 2.016 -2.240 3.296) 4.467 2.878 ( 3.486 2.940 0.081) 4.561 2.926 ( -2.939 3.022 -3.821) 5.690 2.938 ( -1.489 -0.017 -0.206) 1.503 3.073 ( -3.213 7.838 10.128) 13.204 3.341 ( -0.493 3.522 0.452) 3.585 3.361 ( -5.411 0.576 -1.013) 5.535 4.811 ( -2.133 -8.159 -10.378) 13.372 4.984 ( 2.230 -11.059 11.299) 15.967 5.286 ( 7.442 2.620 -15.282) 17.199 5.631 ( -3.481 7.362 6.229) 10.252 5.777 ( 1.026 5.123 -4.828) 7.114 5.958 ( 2.217 4.525 12.658) 13.624 6.637 ( 1.838 0.303 -5.218) 5.541 6.716 ( 2.484 -2.185 1.974) 3.853 6.799 ( 0.069 -3.234 -1.784) 3.694 6.845 ( -0.156 -0.705 2.079) 2.200 6.992 ( 2.372 -2.084 -2.546) 4.056 7.194 ( -5.820 -0.999 5.461) 8.043 8.013 ( -12.067 1.406 -13.781) 18.371 8.141 ( 6.444 2.240 16.292) 17.663 12.446 ( 0.781 -3.023 -9.032) 9.557 12.609 ( 0.800 3.129 7.848) 8.487 14.183 ( 5.384 2.458 4.978) 7.734 14.189 ( -5.738 3.922 -5.653) 8.959 14.395 ( 7.351 -2.954 4.891) 9.311 14.443 ( -6.255 -2.146 -3.528) 7.495 14.900 ( 8.087 -2.110 -4.890) 9.683 15.153 ( -10.508 0.512 1.613) 10.643 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -8.334 -0.453 -0.179) 8.348 1.464 ( -0.222 3.691 3.311) 4.963 1.660 ( 0.592 -4.570 4.645) 6.543 1.669 ( 10.375 -8.718 -2.639) 13.806 2.343 ( -0.551 -2.381 -1.789) 3.028 2.387 ( 0.942 -5.162 -0.121) 5.249 2.585 ( 2.357 -5.493 -8.809) 10.645 2.713 ( -0.965 -3.485 8.207) 8.969 2.920 ( -1.298 2.965 0.044) 3.237 2.946 ( -0.164 1.528 1.130) 1.907 3.023 ( 0.979 6.010 -6.181) 8.677 3.109 ( -2.915 3.381 5.329) 6.952 3.400 ( 1.745 5.962 -2.397) 6.659 3.446 ( 0.980 3.486 2.975) 4.687 4.458 ( -11.357 -7.982 -11.001) 17.712 5.019 ( 14.521 -6.742 20.040) 25.649 5.446 ( 5.289 1.087 -20.356) 21.060 5.639 ( -3.024 0.843 6.291) 7.031 5.863 ( -1.164 3.385 0.262) 3.589 6.035 ( -1.144 0.544 13.130) 13.191 6.670 ( 0.707 1.410 -4.334) 4.612 6.742 ( -0.871 1.694 4.493) 4.880 6.749 ( 1.210 -1.533 -6.734) 7.012 6.828 ( -1.246 0.209 3.581) 3.797 7.004 ( -6.267 -1.047 3.206) 7.117 7.019 ( 1.775 -2.856 -3.799) 5.074 7.884 ( -6.058 2.527 -16.120) 17.406 8.290 ( 5.543 0.758 12.057) 13.292 12.405 ( -0.471 -1.214 -13.497) 13.560 12.645 ( -2.727 3.041 12.558) 13.206 14.138 ( -6.621 3.949 -5.979) 9.756 14.288 ( -4.467 -2.018 -1.234) 5.054 14.344 ( 5.689 0.119 3.191) 6.524 14.467 ( 7.516 -2.715 2.879) 8.494 15.011 ( -3.606 1.637 4.010) 5.636 15.042 ( 6.787 -2.967 -2.488) 7.814 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -4.017 4.017 2.886) 6.372 1.482 ( -3.211 3.211 5.924) 7.464 1.644 ( 0.189 -0.189 4.692) 4.700 1.720 ( 12.056 -12.056 -4.356) 17.597 2.311 ( 1.767 -1.767 -3.033) 3.930 2.333 ( 1.169 -1.169 4.584) 4.873 2.548 ( 3.381 -3.381 -7.740) 9.098 2.663 ( 3.290 -3.290 6.162) 7.722 2.939 ( -2.409 2.409 1.511) 3.727 2.949 ( -1.543 1.543 -0.261) 2.198 3.111 ( -2.451 2.451 -7.694) 8.439 3.125 ( -2.832 2.832 2.487) 4.714 3.472 ( -1.094 1.094 1.087) 1.891 3.507 ( -1.674 1.674 0.856) 2.517 4.246 ( -1.353 1.353 -7.651) 7.886 5.136 ( 7.582 -7.582 23.415) 25.753 5.553 ( -3.065 3.065 12.402) 13.137 5.553 ( 7.862 -7.862 -28.134) 30.251 5.876 ( -1.102 1.102 1.606) 2.238 5.999 ( -0.524 0.524 10.310) 10.336 6.712 ( -4.104 4.104 -0.566) 5.832 6.718 ( 0.837 -0.837 -6.436) 6.544 6.764 ( -1.506 1.506 5.359) 5.766 6.855 ( -5.947 5.947 10.159) 13.188 6.863 ( 0.089 -0.089 -4.634) 4.635 7.044 ( 3.526 -3.526 -9.297) 10.550 7.853 ( -2.313 2.313 -14.600) 14.962 8.354 ( 2.576 -2.576 9.725) 10.385 12.389 ( -0.488 0.488 -15.067) 15.082 12.643 ( -3.653 3.653 14.400) 15.299 14.107 ( -4.623 4.623 -5.160) 8.329 14.225 ( -0.787 0.787 0.204) 1.132 14.385 ( 4.065 -4.065 1.196) 5.872 14.544 ( 4.905 -4.905 -0.834) 6.986 14.961 ( -7.352 7.352 13.601) 17.120 15.108 ( 9.370 -9.370 -7.617) 15.285 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 -12.524 -11.745) 17.170 0.490 ( 0.000 -15.098 -11.016) 18.689 0.958 ( 0.000 -21.642 -27.407) 34.922 1.508 ( 0.000 0.866 -3.592) 3.695 2.455 ( -0.000 -0.867 0.481) 0.992 2.545 ( 0.000 2.303 0.182) 2.310 2.546 ( -0.000 0.720 2.744) 2.837 2.764 ( -0.000 -1.160 8.893) 8.968 2.799 ( -0.000 0.454 1.902) 1.955 2.908 ( 0.000 -0.372 -2.341) 2.371 2.937 ( -0.000 -20.856 15.986) 26.278 3.140 ( 0.000 2.957 -2.654) 3.973 3.194 ( 0.000 -2.094 -3.165) 3.795 3.990 ( 0.000 -12.126 -18.472) 22.096 4.235 ( 0.000 25.735 -11.738) 28.286 5.174 ( -0.000 -1.234 6.091) 6.214 5.465 ( 0.000 6.239 3.859) 7.336 5.486 ( -0.000 -2.625 14.749) 14.981 5.707 ( 0.000 1.811 -4.483) 4.835 6.022 ( -0.000 -0.121 7.757) 7.758 6.349 ( 0.000 -0.661 -7.963) 7.991 6.639 ( -0.000 -1.713 0.162) 1.721 6.663 ( -0.000 -2.874 -0.089) 2.876 6.768 ( -0.000 -4.394 -0.666) 4.444 7.090 ( -0.000 1.687 2.239) 2.804 7.236 ( 0.000 0.533 -8.990) 9.006 7.778 ( -0.000 -30.891 27.818) 41.570 8.860 ( 0.000 9.941 5.623) 11.421 12.274 ( -0.000 -3.243 -1.547) 3.593 12.289 ( -0.000 -5.874 0.099) 5.875 14.191 ( 0.000 9.891 -5.193) 11.171 14.257 ( -0.000 0.900 2.462) 2.621 14.338 ( 0.000 1.822 -0.452) 1.878 14.673 ( -0.000 0.179 2.978) 2.984 14.726 ( 0.000 -0.726 -1.526) 1.690 15.758 ( 0.000 22.873 -24.204) 33.301 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 15.223 -0.511 -5.673) 16.254 0.826 ( 12.308 5.179 -10.004) 16.685 1.484 ( 0.299 -0.820 -3.765) 3.865 1.619 ( 23.649 16.166 -10.880) 30.643 2.374 ( -1.962 -5.115 -0.964) 5.563 2.403 ( -4.874 -6.990 -0.189) 8.524 2.484 ( -1.425 -4.622 0.469) 4.860 2.728 ( -0.561 -3.608 2.850) 4.631 2.832 ( -0.148 3.822 0.786) 3.905 2.924 ( 1.813 -0.288 -0.678) 1.957 3.005 ( -4.029 -2.763 -2.706) 5.585 3.285 ( 3.084 5.866 1.767) 6.859 3.328 ( 2.417 8.139 9.605) 12.819 3.802 ( -15.266 -3.069 -5.416) 16.486 4.361 ( 16.047 7.271 -10.902) 20.718 5.031 ( 0.220 -11.789 9.253) 14.989 5.269 ( -12.706 -0.921 -4.173) 13.406 5.596 ( 5.477 0.194 -0.343) 5.491 5.679 ( -1.598 1.447 -4.043) 4.582 6.043 ( 1.381 0.421 8.858) 8.975 6.383 ( 2.408 0.435 -8.673) 9.011 6.643 ( 1.980 -2.782 0.504) 3.452 6.767 ( 2.957 2.825 0.188) 4.094 6.827 ( 3.375 0.306 5.742) 6.667 7.072 ( -1.933 0.604 2.805) 3.460 7.272 ( -0.112 4.034 -6.902) 7.995 8.205 ( 8.876 4.450 21.614) 23.786 8.530 ( -16.274 -6.942 1.485) 17.755 12.248 ( 0.679 -4.476 -6.551) 7.963 12.549 ( 8.315 9.139 3.517) 12.846 14.098 ( 1.501 0.490 0.591) 1.686 14.256 ( 0.643 -0.159 1.593) 1.725 14.304 ( -3.549 1.654 -2.940) 4.896 14.600 ( -4.153 -2.883 -0.815) 5.121 14.705 ( 0.325 -3.829 -2.911) 4.821 15.440 ( -7.441 -2.034 -9.765) 12.444 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 13.349 -1.619 -4.741) 14.258 1.168 ( 9.975 8.194 -4.900) 13.808 1.493 ( 2.350 -0.426 -2.042) 3.142 2.063 ( -12.528 -9.702 1.488) 15.915 2.253 ( 3.607 -3.073 -1.942) 5.121 2.257 ( 2.741 2.358 -2.334) 4.304 2.363 ( 4.976 -1.062 -6.291) 8.091 2.688 ( 4.125 0.317 2.535) 4.852 2.911 ( 0.383 3.150 0.121) 3.176 2.945 ( 0.647 1.164 -1.498) 2.004 2.959 ( -0.268 0.781 -0.649) 1.050 3.367 ( -5.419 -3.028 -2.862) 6.835 3.430 ( 2.043 4.826 0.666) 5.282 3.582 ( -7.791 4.997 9.886) 13.542 4.632 ( 0.122 -7.728 -8.094) 11.191 4.856 ( 4.160 -3.171 14.499) 15.414 5.046 ( -4.232 -1.118 -6.525) 7.857 5.679 ( -0.266 3.090 -5.035) 5.913 5.777 ( 9.097 3.970 -14.104) 17.246 6.077 ( 2.041 -0.357 7.801) 8.072 6.444 ( 2.646 0.623 -9.310) 9.699 6.599 ( 1.091 -4.844 3.672) 6.176 6.856 ( 0.862 2.733 2.852) 4.043 6.930 ( 1.750 3.901 11.417) 12.191 7.025 ( -2.335 -1.072 2.119) 3.330 7.341 ( -0.656 2.421 -0.126) 2.512 8.049 ( -16.977 -8.359 -8.151) 20.604 8.374 ( 3.588 2.256 13.587) 14.232 12.175 ( 0.209 -3.314 -9.000) 9.593 12.867 ( 5.041 9.672 10.116) 14.876 14.201 ( 4.667 2.480 2.038) 5.664 14.262 ( 1.315 -2.194 0.296) 2.575 14.282 ( -3.004 3.245 -5.809) 7.301 14.441 ( -4.658 -3.956 -1.451) 6.281 14.603 ( 1.228 -7.438 -5.445) 9.300 15.357 ( -2.950 2.544 1.764) 4.276 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 10.562 -3.370 -4.525) 11.975 1.459 ( 1.130 6.271 -1.524) 6.552 1.535 ( 1.935 -0.596 0.061) 2.026 1.643 ( -4.393 -9.926 1.190) 10.919 2.158 ( -1.762 -4.430 -9.217) 10.377 2.193 ( 2.124 -3.554 -2.571) 4.874 2.438 ( -0.476 -1.465 3.155) 3.511 2.831 ( -1.603 -1.844 5.134) 5.686 2.986 ( 0.571 2.959 0.468) 3.050 2.993 ( 2.394 4.351 1.450) 5.173 3.048 ( 2.241 3.703 -1.232) 4.500 3.213 ( -1.066 1.213 -5.312) 5.552 3.543 ( 1.178 3.548 1.326) 3.966 3.564 ( -5.198 3.687 5.242) 8.252 4.279 ( -2.932 -17.048 -6.828) 18.597 4.836 ( -3.822 0.514 -14.416) 14.923 5.195 ( 12.969 2.668 23.231) 26.739 5.729 ( -0.709 2.992 -3.019) 4.309 6.061 ( 1.463 5.801 1.944) 6.290 6.148 ( 7.866 3.334 -8.282) 11.899 6.485 ( 0.643 -3.354 -0.185) 3.420 6.511 ( 1.604 -3.318 -1.773) 4.089 6.890 ( -1.088 1.061 3.702) 4.002 6.951 ( -4.536 -1.567 8.378) 9.655 6.960 ( -1.989 -1.044 0.769) 2.374 7.307 ( -4.290 1.156 5.962) 7.435 7.694 ( -7.021 -2.888 -18.224) 19.742 8.453 ( 1.817 0.913 9.731) 9.941 12.139 ( 0.383 -1.277 -9.969) 10.058 13.075 ( -0.439 7.523 16.614) 18.244 14.234 ( -5.861 3.445 -6.253) 9.237 14.266 ( 2.957 -4.819 3.016) 6.408 14.311 ( -2.886 -0.536 -2.682) 3.976 14.325 ( 3.208 0.829 -0.228) 3.322 14.533 ( 7.398 -7.905 -10.946) 15.395 15.383 ( -2.226 4.311 7.269) 8.740 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 6.650 -6.650 -3.709) 10.109 1.354 ( -1.799 1.799 0.946) 2.715 1.560 ( 1.722 -1.722 -0.393) 2.467 1.658 ( 1.623 -1.623 0.797) 2.430 2.090 ( 1.232 -1.232 -10.489) 10.633 2.186 ( 3.154 -3.154 -2.840) 5.287 2.408 ( -0.209 0.209 4.310) 4.320 2.772 ( 0.614 -0.614 6.420) 6.478 2.997 ( -0.699 0.699 0.579) 1.145 3.010 ( -0.982 0.982 0.052) 1.389 3.125 ( -1.318 1.318 -2.327) 2.982 3.310 ( -5.794 5.794 0.529) 8.211 3.534 ( -1.216 1.216 0.139) 1.725 3.592 ( -0.997 0.997 0.906) 1.676 4.058 ( 9.098 -9.098 -6.816) 14.560 4.803 ( -0.120 0.120 -18.764) 18.765 5.410 ( 3.338 -3.338 28.234) 28.626 5.751 ( -2.279 2.279 -1.853) 3.718 6.094 ( -1.031 1.031 10.392) 10.494 6.263 ( 1.812 -1.812 21.870) 22.019 6.459 ( 1.264 -1.264 -22.748) 22.818 6.523 ( 0.695 -0.695 -9.134) 9.186 6.802 ( -1.781 1.781 -4.281) 4.967 6.900 ( -0.554 0.554 3.188) 3.283 6.924 ( -0.161 0.161 0.687) 0.724 7.291 ( -3.508 3.508 6.828) 8.440 7.616 ( -0.276 0.276 -15.101) 15.106 8.479 ( 0.442 -0.442 8.370) 8.394 12.132 ( 0.403 -0.403 -10.322) 10.338 13.140 ( -4.632 4.632 19.181) 20.269 14.199 ( -4.217 4.217 -3.645) 6.989 14.243 ( 3.689 -3.689 2.788) 5.916 14.275 ( -1.507 1.507 -3.084) 3.749 14.374 ( 1.490 -1.490 -2.465) 3.243 14.540 ( 8.737 -8.737 -13.332) 18.177 15.406 ( -3.500 3.500 8.979) 10.253 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.000 16.616 0.000) 16.616 0.372 ( 0.000 19.548 0.000) 19.548 0.668 ( 0.000 34.809 0.000) 34.809 1.468 ( -0.000 -0.931 -0.000) 0.931 2.468 ( 0.000 2.106 0.000) 2.106 2.530 ( -0.000 -5.420 -0.000) 5.420 2.576 ( -0.000 -0.546 -0.000) 0.546 2.809 ( -0.000 -1.804 -0.000) 1.804 2.835 ( 0.000 0.634 0.000) 0.634 2.881 ( 0.000 1.108 0.000) 1.108 3.098 ( -0.000 -3.579 -0.000) 3.579 3.159 ( 0.000 2.421 0.000) 2.421 3.651 ( -0.000 -3.016 -0.000) 3.016 3.673 ( -0.000 -6.596 -0.000) 6.596 3.811 ( 0.000 14.055 0.000) 14.055 5.234 ( 0.000 3.094 0.000) 3.094 5.484 ( -0.000 -13.068 -0.000) 13.068 5.636 ( 0.000 2.118 0.000) 2.118 5.665 ( -0.000 -1.822 -0.000) 1.822 6.149 ( 0.000 1.882 0.000) 1.882 6.224 ( -0.000 -0.397 -0.000) 0.397 6.640 ( 0.000 1.791 0.000) 1.791 6.663 ( 0.000 2.836 0.000) 2.836 6.757 ( 0.000 4.850 0.000) 4.850 7.125 ( -0.000 -0.216 -0.000) 0.216 7.127 ( -0.000 -1.298 -0.000) 1.298 8.431 ( 0.000 1.092 0.000) 1.092 8.913 ( -0.000 -10.966 -0.000) 10.966 12.232 ( 0.000 0.651 0.000) 0.651 12.290 ( 0.000 6.374 0.000) 6.374 14.007 ( 0.000 2.672 0.000) 2.672 14.286 ( -0.000 -0.181 -0.000) 0.181 14.330 ( -0.000 -3.383 -0.000) 3.383 14.681 ( -0.000 -2.870 -0.000) 2.870 14.710 ( 0.000 1.027 0.000) 1.027 15.362 ( -0.000 -1.307 -0.000) 1.307 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -2.636 17.921 -0.000) 18.114 0.707 ( 8.254 13.830 -0.000) 16.106 1.444 ( 0.030 1.809 -0.000) 1.810 1.517 ( 17.364 26.244 -0.000) 31.469 2.368 ( -1.647 -9.784 0.000) 9.921 2.387 ( -10.612 2.938 -0.000) 11.011 2.501 ( -6.490 -2.565 0.000) 6.978 2.756 ( -2.114 -1.437 0.000) 2.556 2.849 ( 1.316 0.694 -0.000) 1.488 2.906 ( 0.009 0.672 -0.000) 0.673 2.980 ( -1.762 -3.116 0.000) 3.580 3.271 ( 4.797 3.095 -0.000) 5.709 3.541 ( -2.834 -5.594 0.000) 6.271 3.663 ( 10.137 -8.125 0.000) 12.992 4.250 ( 9.126 19.075 -0.000) 21.146 5.170 ( -10.524 2.786 -0.000) 10.887 5.188 ( 1.562 -18.639 0.000) 18.705 5.585 ( -10.670 5.188 -0.000) 11.864 5.636 ( 0.920 -1.716 0.000) 1.947 6.211 ( 1.352 3.035 -0.000) 3.323 6.216 ( -1.220 0.796 -0.000) 1.456 6.647 ( -2.490 2.164 -0.000) 3.299 6.769 ( 3.358 3.289 -0.000) 4.701 6.913 ( 6.106 4.239 -0.000) 7.433 7.108 ( -0.843 -0.970 0.000) 1.285 7.168 ( 5.411 -0.312 0.000) 5.420 8.467 ( 0.822 1.700 -0.000) 1.888 8.544 ( -8.131 -18.283 0.000) 20.010 12.166 ( -5.203 0.227 -0.000) 5.208 12.583 ( 11.282 9.065 -0.000) 14.472 14.095 ( 1.625 4.479 -0.000) 4.764 14.267 ( 1.566 -5.306 0.000) 5.532 14.285 ( -1.468 1.815 -0.000) 2.335 14.577 ( -2.831 -4.656 0.000) 5.449 14.673 ( -4.999 0.360 -0.000) 5.012 15.341 ( 1.769 -1.943 0.000) 2.628 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -2.415 13.927 -0.000) 14.134 1.118 ( 9.852 10.892 -0.000) 14.687 1.474 ( -0.913 4.156 -0.000) 4.255 2.069 ( -7.915 -13.597 0.000) 15.733 2.234 ( -2.681 4.525 -0.000) 5.260 2.257 ( -8.907 -3.999 0.000) 9.763 2.287 ( 8.976 12.908 -0.000) 15.723 2.719 ( -0.273 3.969 -0.000) 3.978 2.916 ( 1.803 -0.650 0.000) 1.916 2.919 ( 3.441 1.682 -0.000) 3.830 2.957 ( 0.184 -0.204 0.000) 0.275 3.336 ( -4.367 -6.540 0.000) 7.864 3.432 ( 4.413 2.358 -0.000) 5.003 3.684 ( 7.429 -8.014 0.000) 10.927 4.561 ( -10.930 4.383 -0.000) 11.776 4.876 ( 1.522 -16.414 0.000) 16.484 5.172 ( 4.735 13.129 -0.000) 13.957 5.536 ( -6.743 9.720 -0.000) 11.830 5.648 ( 2.308 -0.186 0.000) 2.315 6.211 ( -0.736 0.741 -0.000) 1.044 6.299 ( 1.517 2.974 -0.000) 3.338 6.628 ( -3.470 1.823 -0.000) 3.919 6.880 ( 2.577 1.862 -0.000) 3.179 7.037 ( 0.006 -2.808 0.000) 2.808 7.116 ( 5.294 1.987 -0.000) 5.654 7.296 ( 5.364 2.039 -0.000) 5.738 7.963 ( -12.332 -21.625 0.000) 24.894 8.515 ( 0.892 1.414 -0.000) 1.672 12.082 ( -3.643 0.251 -0.000) 3.651 12.970 ( 13.194 5.886 -0.000) 14.447 14.190 ( 1.620 -5.863 0.000) 6.083 14.212 ( 0.954 4.608 -0.000) 4.706 14.311 ( -3.370 6.052 -0.000) 6.927 14.427 ( -3.205 -4.384 0.000) 5.430 14.540 ( -7.641 -1.228 0.000) 7.739 15.375 ( 4.685 -1.079 0.000) 4.807 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -3.405 11.128 -0.000) 11.638 1.443 ( 7.346 1.731 -0.000) 7.547 1.539 ( -2.640 5.254 -0.000) 5.880 1.651 ( -9.842 -5.587 0.000) 11.317 2.063 ( -4.445 -3.333 0.000) 5.555 2.171 ( -3.760 2.192 -0.000) 4.352 2.469 ( -0.586 -0.195 0.000) 0.617 2.880 ( -2.393 -1.763 0.000) 2.972 2.985 ( 2.516 -0.360 0.000) 2.541 3.011 ( 7.044 3.128 -0.000) 7.707 3.075 ( 9.084 9.558 -0.000) 13.186 3.118 ( -4.443 -5.916 0.000) 7.399 3.551 ( 3.267 1.593 -0.000) 3.635 3.623 ( 3.360 -9.211 0.000) 9.804 4.233 ( -22.974 3.489 -0.000) 23.237 4.666 ( 2.300 -9.158 0.000) 9.442 5.611 ( 9.880 10.629 -0.000) 14.512 5.705 ( 2.959 0.630 -0.000) 3.025 5.752 ( 5.044 14.566 -0.000) 15.415 6.218 ( 0.282 0.408 -0.000) 0.496 6.369 ( 0.671 1.984 -0.000) 2.094 6.589 ( -4.364 2.077 -0.000) 4.833 6.928 ( 0.832 0.023 -0.000) 0.832 6.964 ( -0.982 -2.775 0.000) 2.944 7.126 ( -5.151 -13.390 0.000) 14.347 7.392 ( -3.296 -10.124 0.000) 10.647 7.411 ( 1.947 2.253 -0.000) 2.978 8.549 ( 0.553 0.644 -0.000) 0.849 12.041 ( -1.561 0.476 -0.000) 1.632 13.260 ( 11.812 -0.987 0.000) 11.853 14.117 ( 2.756 -5.911 0.000) 6.522 14.290 ( -2.960 5.724 -0.000) 6.444 14.312 ( -2.199 -1.994 0.000) 2.968 14.378 ( -4.360 7.900 -0.000) 9.023 14.380 ( -6.717 -0.156 0.000) 6.719 15.452 ( 5.353 -1.601 0.000) 5.588 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -7.157 7.157 -0.000) 10.121 1.361 ( 2.475 -2.475 0.000) 3.500 1.561 ( -4.331 4.331 -0.000) 6.125 1.666 ( -2.359 2.359 -0.000) 3.336 1.977 ( 0.100 -0.100 0.000) 0.141 2.164 ( -2.757 2.757 -0.000) 3.899 2.452 ( 0.433 -0.433 0.000) 0.613 2.830 ( -0.594 0.594 -0.000) 0.839 3.005 ( 0.634 -0.634 0.000) 0.896 3.008 ( 1.130 -1.130 0.000) 1.598 3.106 ( 0.942 -0.942 0.000) 1.333 3.307 ( 7.664 -7.664 0.000) 10.838 3.538 ( 1.458 -1.458 0.000) 2.062 3.600 ( 0.816 -0.816 0.000) 1.153 4.013 ( -16.416 16.416 -0.000) 23.215 4.606 ( 4.312 -4.312 0.000) 6.098 5.732 ( 1.942 -1.942 0.000) 2.747 5.835 ( 0.248 -0.248 0.000) 0.350 6.088 ( -4.500 4.500 -0.000) 6.364 6.227 ( 0.196 -0.196 0.000) 0.277 6.394 ( -0.618 0.618 -0.000) 0.874 6.560 ( -3.728 3.728 -0.000) 5.273 6.704 ( 6.431 -6.431 0.000) 9.095 6.931 ( 0.505 -0.505 0.000) 0.714 6.931 ( 0.396 -0.396 0.000) 0.560 7.355 ( 3.178 -3.178 0.000) 4.494 7.450 ( -1.042 1.042 -0.000) 1.474 8.560 ( 0.054 -0.054 0.000) 0.076 12.033 ( -0.605 0.605 -0.000) 0.855 13.364 ( 7.673 -7.673 0.000) 10.851 14.085 ( 4.705 -4.705 0.000) 6.653 14.273 ( -0.493 0.493 -0.000) 0.698 14.311 ( -3.306 3.306 -0.000) 4.675 14.317 ( -5.848 5.848 -0.000) 8.270 14.415 ( -6.431 6.431 -0.000) 9.095 15.491 ( 3.690 -3.690 0.000) 5.219 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 11.662 5.848) 13.046 1.135 ( 0.000 17.065 5.395) 17.898 1.526 ( 0.000 2.272 1.151) 2.547 1.914 ( 0.000 22.362 4.230) 22.759 2.250 ( -0.000 -8.019 6.482) 10.312 2.467 ( 0.000 -2.864 -3.513) 4.533 2.669 ( 0.000 6.684 1.086) 6.772 2.703 ( -0.000 -2.113 0.200) 2.122 2.830 ( 0.000 2.405 -4.886) 5.446 2.925 ( -0.000 -6.401 3.610) 7.348 2.953 ( -0.000 0.363 0.704) 0.792 3.186 ( 0.000 -3.141 -9.694) 10.190 3.275 ( 0.000 2.155 0.277) 2.173 3.546 ( -0.000 -12.947 4.840) 13.822 4.644 ( 0.000 18.497 7.923) 20.123 4.899 ( -0.000 -15.911 9.811) 18.693 5.341 ( 0.000 4.326 -3.587) 5.620 5.604 ( -0.000 -2.137 1.893) 2.854 5.681 ( 0.000 5.988 -10.269) 11.887 6.084 ( 0.000 3.333 -11.302) 11.783 6.445 ( -0.000 4.002 7.689) 8.668 6.734 ( 0.000 2.622 -0.472) 2.664 6.789 ( 0.000 2.825 -0.189) 2.832 6.909 ( -0.000 1.294 2.381) 2.710 6.989 ( 0.000 -2.850 -4.054) 4.955 7.205 ( -0.000 -0.810 5.960) 6.014 8.215 ( -0.000 -22.254 1.964) 22.340 8.316 ( 0.000 5.960 -16.833) 17.857 12.351 ( -0.000 0.978 6.782) 6.853 12.558 ( 0.000 5.134 -1.758) 5.427 14.151 ( 0.000 4.996 -3.509) 6.105 14.165 ( -0.000 -5.256 2.827) 5.968 14.367 ( 0.000 7.497 -3.589) 8.311 14.528 ( -0.000 -5.981 2.255) 6.392 14.769 ( -0.000 1.595 2.641) 3.086 15.290 ( -0.000 -8.596 5.152) 10.022 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 4.222 8.499 3.300) 10.048 1.393 ( -4.774 15.219 5.827) 16.981 1.560 ( -0.508 2.174 -5.796) 6.211 2.032 ( -7.974 -6.193 2.546) 10.412 2.239 ( 2.338 -0.685 -0.183) 2.443 2.472 ( -2.356 10.464 2.691) 11.059 2.504 ( -8.933 -1.156 4.736) 10.177 2.804 ( -2.611 2.102 -4.019) 5.233 2.869 ( 2.902 -1.730 1.523) 3.706 2.876 ( 3.743 4.882 0.388) 6.164 2.941 ( -0.154 -1.587 0.404) 1.645 3.244 ( 10.200 -3.771 -6.224) 12.530 3.308 ( -1.687 -8.577 1.091) 8.809 3.375 ( 4.450 1.047 -0.754) 4.633 4.588 ( -1.331 -12.560 9.616) 15.874 4.992 ( 1.690 9.185 10.523) 14.069 5.291 ( -12.531 11.022 -13.114) 21.225 5.607 ( 2.545 -1.012 3.112) 4.145 5.831 ( 3.618 4.385 -3.975) 6.937 6.167 ( -0.091 4.677 -8.766) 9.936 6.518 ( -0.610 3.810 8.488) 9.324 6.744 ( -4.209 2.719 -1.335) 5.185 6.795 ( 0.169 -2.111 -3.218) 3.853 6.896 ( 1.318 0.677 -2.402) 2.822 6.977 ( 0.786 -3.008 -1.445) 3.428 7.250 ( 3.658 -1.650 0.003) 4.013 7.766 ( -1.145 -20.469 11.312) 23.414 8.414 ( 0.857 3.411 -11.647) 12.167 12.280 ( -5.935 0.442 7.662) 9.702 12.721 ( 9.277 -0.408 -3.973) 10.100 14.083 ( 2.240 -5.970 4.381) 7.736 14.278 ( 1.061 6.519 -4.091) 7.769 14.396 ( -1.708 -5.449 1.604) 5.931 14.504 ( -4.814 8.939 -6.698) 12.163 14.787 ( -4.424 7.129 7.050) 10.959 15.174 ( 4.787 -7.757 -0.683) 9.141 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 0.871 -3.676 0.368) 3.796 1.531 ( -1.982 7.743 0.593) 8.014 1.601 ( -4.030 7.722 -3.771) 9.492 1.785 ( -7.717 0.277 -4.006) 8.699 2.233 ( -1.797 1.876 12.080) 12.356 2.322 ( -5.579 -0.074 1.848) 5.877 2.512 ( -6.282 1.052 -0.421) 6.383 2.835 ( -0.957 -1.342 -4.204) 4.516 2.918 ( 3.934 0.424 -0.066) 3.957 2.950 ( 2.774 0.853 0.401) 2.930 3.002 ( 2.451 0.050 -2.847) 3.757 3.154 ( -0.067 -3.049 1.644) 3.465 3.380 ( 7.718 -0.601 -0.692) 7.772 3.487 ( 3.875 0.952 -1.378) 4.222 4.350 ( -1.979 -8.659 0.632) 8.904 5.037 ( -9.401 9.012 19.236) 23.230 5.418 ( -1.761 12.607 -20.470) 24.105 5.644 ( 2.459 -0.765 1.595) 3.029 5.976 ( 6.115 0.554 -5.166) 8.024 6.221 ( -0.789 1.368 -3.345) 3.699 6.555 ( -1.432 2.418 9.882) 10.274 6.657 ( -6.253 -1.512 -3.784) 7.464 6.793 ( 2.070 -2.549 -1.132) 3.473 6.888 ( 0.053 -3.462 -3.213) 4.723 6.940 ( -0.366 -0.547 2.299) 2.392 7.125 ( 1.473 -10.716 -5.244) 12.021 7.596 ( 2.715 -1.476 14.063) 14.399 8.475 ( 0.629 1.557 -7.264) 7.456 12.193 ( -3.508 0.170 8.520) 9.215 12.846 ( 9.300 -5.079 -8.348) 13.490 14.019 ( 3.121 -5.995 5.882) 8.960 14.285 ( -1.042 -2.894 -0.522) 3.120 14.401 ( -1.080 4.632 -2.655) 5.447 14.497 ( -5.516 4.269 -0.679) 7.008 14.911 ( -9.241 16.957 5.269) 20.018 15.158 ( 8.121 -7.899 -5.389) 12.546 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 2.998 -2.998 -1.439) 4.477 1.631 ( -10.616 10.616 3.947) 15.523 1.634 ( -1.246 1.246 -10.487) 10.634 1.730 ( -2.057 2.057 -3.307) 4.404 2.197 ( -3.712 3.712 12.784) 13.819 2.345 ( -4.034 4.034 5.916) 8.218 2.409 ( -0.618 0.618 -3.120) 3.240 2.797 ( -0.236 0.236 -4.591) 4.603 2.953 ( 1.452 -1.452 -0.612) 2.143 2.962 ( 0.761 -0.761 -1.232) 1.636 3.050 ( 2.036 -2.036 -0.018) 2.879 3.137 ( 2.274 -2.274 0.962) 3.357 3.460 ( 2.294 -2.294 1.133) 3.436 3.536 ( 1.437 -1.437 -1.281) 2.403 4.237 ( 0.845 -0.845 -6.344) 6.455 5.040 ( -10.324 10.324 25.222) 29.143 5.582 ( -6.692 6.692 -22.956) 24.830 5.648 ( 2.278 -2.278 -0.293) 3.235 6.039 ( 4.871 -4.871 -12.826) 14.558 6.194 ( 4.415 -4.415 -9.317) 11.216 6.542 ( -2.437 2.437 14.692) 15.091 6.563 ( -1.314 1.314 9.363) 9.545 6.775 ( -1.222 1.222 3.730) 4.110 6.856 ( 1.737 -1.737 -3.086) 3.944 6.927 ( -0.741 0.741 2.180) 2.419 7.062 ( 7.564 -7.564 -7.978) 13.345 7.623 ( -0.993 0.993 9.411) 9.515 8.496 ( -0.125 0.125 -5.312) 5.315 12.161 ( -1.050 1.050 8.801) 8.925 12.884 ( 7.818 -7.818 -10.533) 15.271 13.989 ( 4.723 -4.723 6.481) 9.307 14.248 ( 0.247 -0.247 -1.747) 1.781 14.409 ( -2.968 2.968 -1.441) 4.438 14.509 ( -4.447 4.447 2.595) 6.803 14.994 ( -15.464 15.464 4.316) 22.290 15.161 ( 8.976 -8.976 -7.474) 14.731 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -0.000 2.333 4.116) 4.731 1.366 ( 0.000 -6.294 -7.363) 9.687 1.821 ( -0.000 10.957 7.475) 13.264 1.846 ( 0.000 -8.150 -12.961) 15.311 2.412 ( -0.000 1.343 11.646) 11.724 2.565 ( 0.000 -2.425 -6.254) 6.708 2.681 ( -0.000 -0.925 4.715) 4.805 2.743 ( 0.000 -1.698 -4.751) 5.045 2.809 ( -0.000 -2.667 -0.516) 2.716 2.910 ( -0.000 -0.969 0.753) 1.227 2.952 ( 0.000 -0.005 -1.726) 1.726 2.996 ( 0.000 8.217 -3.457) 8.914 3.253 ( -0.000 -2.727 2.578) 3.753 3.378 ( 0.000 6.635 -0.289) 6.642 4.742 ( -0.000 -10.582 20.990) 23.507 5.195 ( -0.000 4.531 3.514) 5.734 5.404 ( 0.000 -2.046 -17.616) 17.734 5.510 ( 0.000 7.577 -8.446) 11.347 5.735 ( -0.000 0.024 5.968) 5.968 5.934 ( 0.000 0.226 -14.096) 14.098 6.643 ( -0.000 -0.208 5.588) 5.592 6.745 ( 0.000 -0.953 -5.532) 5.614 6.818 ( -0.000 -2.397 -0.251) 2.410 6.844 ( -0.000 1.052 0.931) 1.405 7.100 ( -0.000 4.984 7.468) 8.978 7.105 ( -0.000 -6.404 -3.291) 7.200 7.778 ( -0.000 -8.252 18.025) 19.824 8.253 ( 0.000 7.013 -12.984) 14.757 12.473 ( -0.000 -1.905 6.295) 6.577 12.559 ( 0.000 -2.154 -1.782) 2.795 14.052 ( -0.000 -4.228 4.945) 6.506 14.267 ( 0.000 4.633 -6.033) 7.606 14.346 ( -0.000 -4.832 1.993) 5.227 14.550 ( 0.000 4.758 -5.226) 7.068 14.957 ( -0.000 -8.721 -0.520) 8.736 15.145 ( 0.000 15.818 1.173) 15.862 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -2.540 -9.073 -5.639) 10.980 1.356 ( 3.272 -4.468 -6.293) 8.383 1.682 ( -2.533 -3.136 -8.417) 9.333 2.004 ( -1.004 9.630 4.299) 10.593 2.344 ( -2.907 -3.711 1.189) 4.862 2.488 ( -3.924 -0.676 -0.961) 4.096 2.597 ( 0.467 -5.417 2.378) 5.935 2.716 ( 0.831 -1.958 -7.728) 8.016 2.853 ( 2.626 1.036 -2.254) 3.613 2.926 ( -0.100 -1.299 0.964) 1.620 2.965 ( 3.299 2.294 3.944) 5.631 3.094 ( -2.214 3.697 -3.339) 5.451 3.330 ( 5.540 2.579 1.627) 6.324 3.522 ( -2.013 8.877 1.898) 9.298 4.460 ( -9.888 -6.278 13.004) 17.501 5.235 ( 5.371 -4.118 -0.753) 6.810 5.369 ( -0.394 1.009 -11.157) 11.209 5.660 ( 3.301 1.703 -4.599) 5.912 5.766 ( 3.218 -1.147 2.976) 4.530 5.964 ( 3.172 -0.988 -12.523) 12.956 6.622 ( -1.367 -1.306 2.313) 2.987 6.707 ( 0.758 -2.931 -5.010) 5.854 6.767 ( -1.077 -1.229 2.238) 2.771 6.846 ( -2.449 -0.171 -0.214) 2.464 6.914 ( -3.083 -5.892 1.236) 6.763 7.186 ( -3.419 7.275 8.241) 11.513 7.740 ( 3.957 -1.856 11.549) 12.349 8.379 ( 0.576 4.996 -5.882) 7.739 12.400 ( -1.319 -2.898 8.492) 9.069 12.521 ( 2.521 -4.719 -4.167) 6.781 14.001 ( 0.274 -2.225 4.512) 5.038 14.239 ( 0.213 -3.010 0.987) 3.175 14.416 ( 3.186 4.544 -5.163) 7.580 14.591 ( -0.388 1.537 -2.082) 2.617 14.820 ( -0.018 -6.754 -0.926) 6.817 15.441 ( -6.026 19.364 -3.033) 20.505 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 3.650 -3.650 -6.783) 8.524 1.344 ( 4.423 -4.423 -12.411) 13.899 1.638 ( 0.493 -0.493 -4.391) 4.446 2.104 ( -6.968 6.968 6.260) 11.674 2.279 ( 3.485 -3.485 -4.605) 6.746 2.410 ( -2.896 2.896 -4.281) 5.924 2.550 ( 3.639 -3.639 4.711) 6.977 2.704 ( 0.816 -0.816 -9.339) 9.410 2.886 ( 1.508 -1.508 -0.283) 2.151 2.912 ( -0.976 0.976 -0.287) 1.409 3.050 ( 1.118 -1.118 7.608) 7.770 3.101 ( -1.686 1.686 -3.462) 4.204 3.420 ( 1.746 -1.746 0.642) 2.551 3.593 ( -6.966 6.966 2.904) 10.270 4.278 ( -3.187 3.187 7.435) 8.695 5.236 ( 1.611 -1.611 -10.952) 11.186 5.407 ( 6.553 -6.553 -4.111) 10.139 5.711 ( 3.229 -3.229 1.436) 4.786 5.775 ( 2.404 -2.404 5.545) 6.504 5.987 ( -0.325 0.325 -9.471) 9.483 6.577 ( 0.000 -0.000 -2.737) 2.737 6.682 ( 1.954 -1.954 -4.786) 5.526 6.751 ( 0.264 -0.264 3.201) 3.223 6.757 ( -0.074 0.074 -3.769) 3.771 6.879 ( -0.702 0.702 5.253) 5.346 7.226 ( -6.115 6.115 8.818) 12.351 7.771 ( 2.072 -2.072 7.123) 7.702 8.437 ( -1.687 1.687 -2.189) 3.238 12.355 ( 1.376 -1.376 9.799) 9.990 12.495 ( 4.226 -4.226 -6.544) 8.862 13.979 ( 0.961 -0.961 4.824) 5.012 14.217 ( 0.041 -0.041 -0.398) 0.403 14.504 ( -2.024 2.024 1.244) 3.122 14.657 ( 8.025 -8.025 -8.080) 13.931 14.692 ( -2.644 2.644 1.398) 3.991 15.578 ( -14.685 14.685 -4.394) 21.227 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -11.712 -0.278 5.268) 12.845 1.281 ( -7.965 4.985 6.801) 11.600 1.551 ( 0.338 0.112 4.207) 4.222 2.006 ( 12.014 -9.102 -4.220) 15.653 2.297 ( -3.271 -0.495 2.373) 4.071 2.328 ( -2.531 -1.041 4.100) 4.930 2.512 ( -0.079 -4.541 9.146) 10.212 2.656 ( -5.161 2.926 -0.354) 5.944 2.906 ( -0.511 2.649 -0.465) 2.738 2.939 ( -0.589 -0.477 -1.108) 1.342 3.012 ( 0.415 2.048 3.943) 4.462 3.285 ( 1.642 6.557 -14.335) 15.849 3.435 ( 2.834 0.480 2.625) 3.892 3.461 ( 4.734 -0.740 -1.042) 4.903 4.529 ( -7.511 -5.812 -16.079) 18.675 4.875 ( 5.264 -7.525 16.688) 19.048 5.272 ( 0.763 0.533 13.660) 13.692 5.794 ( 2.074 3.106 6.214) 7.250 5.879 ( -0.112 6.539 -3.298) 7.325 5.977 ( -5.838 4.252 -6.192) 9.513 6.529 ( -2.371 -6.151 1.136) 6.689 6.608 ( -3.219 0.570 8.062) 8.699 6.775 ( -1.048 1.787 -2.464) 3.219 6.824 ( -1.560 0.465 -3.240) 3.626 6.966 ( 0.922 -0.894 -4.267) 4.456 7.275 ( 4.484 -1.767 -6.709) 8.261 8.077 ( -5.075 3.825 -15.883) 17.107 8.225 ( 9.505 -3.381 9.194) 13.649 12.374 ( -1.513 -1.110 11.362) 11.516 12.635 ( -3.396 3.964 -13.747) 14.705 14.131 ( -4.593 2.850 -4.779) 7.215 14.238 ( -2.744 -1.920 -0.944) 3.480 14.408 ( 6.661 2.720 3.514) 8.007 14.512 ( 4.702 0.660 6.505) 8.054 14.710 ( -5.667 -5.187 6.054) 9.781 15.319 ( 8.231 -3.079 -1.970) 9.006 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 -9.811 -9.981) 13.996 0.972 ( 0.000 -14.324 -10.128) 17.543 1.571 ( 0.000 -0.216 -3.774) 3.780 1.775 ( 0.000 -14.149 -20.312) 24.754 2.439 ( -0.000 1.927 5.141) 5.490 2.455 ( 0.000 2.809 -3.501) 4.489 2.538 ( -0.000 -5.859 4.238) 7.231 2.652 ( -0.000 -2.292 4.915) 5.423 2.781 ( 0.000 1.920 -2.993) 3.556 2.941 ( 0.000 -0.299 -0.203) 0.361 2.995 ( -0.000 -3.513 5.448) 6.482 3.140 ( 0.000 3.883 -5.483) 6.718 3.277 ( 0.000 -0.397 -1.940) 1.980 3.890 ( 0.000 18.195 2.174) 18.325 4.582 ( 0.000 -8.854 -13.246) 15.932 5.049 ( -0.000 -2.833 6.118) 6.742 5.303 ( -0.000 -8.814 9.086) 12.659 5.379 ( 0.000 2.549 -1.936) 3.201 5.783 ( 0.000 2.892 -8.314) 8.802 5.876 ( -0.000 0.358 7.530) 7.538 6.523 ( 0.000 -2.519 -7.180) 7.609 6.666 ( -0.000 -2.034 1.245) 2.384 6.728 ( -0.000 -3.312 -0.119) 3.314 6.853 ( -0.000 -4.904 0.632) 4.945 6.986 ( -0.000 2.896 3.992) 4.932 7.356 ( 0.000 4.130 -5.723) 7.057 7.808 ( -0.000 -10.324 12.060) 15.875 8.528 ( 0.000 11.800 4.322) 12.567 12.385 ( -0.000 -4.909 -1.367) 5.096 12.394 ( -0.000 -6.427 2.363) 6.848 14.087 ( 0.000 3.630 1.838) 4.068 14.207 ( -0.000 -1.016 1.891) 2.146 14.334 ( 0.000 1.709 -2.866) 3.337 14.616 ( -0.000 0.515 1.898) 1.966 14.767 ( -0.000 -1.351 -0.765) 1.553 15.719 ( 0.000 18.448 -12.336) 22.192 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 4.088 -4.088 -12.799) 14.045 0.862 ( 8.256 -8.256 -13.101) 17.548 1.567 ( -0.376 0.376 -3.182) 3.226 1.645 ( 10.787 -10.787 -27.461) 31.414 2.374 ( -2.494 2.494 3.428) 4.918 2.464 ( -2.169 2.169 0.783) 3.166 2.500 ( 0.349 -0.349 2.251) 2.304 2.648 ( 3.342 -3.342 7.146) 8.567 2.831 ( 0.951 -0.951 -0.964) 1.655 2.906 ( 0.991 -0.991 -2.688) 3.032 2.986 ( 5.455 -5.455 2.148) 8.008 3.149 ( -3.918 3.918 -3.874) 6.761 3.307 ( 2.797 -2.797 -3.187) 5.079 4.118 ( -13.466 13.466 4.959) 19.679 4.467 ( 2.046 -2.046 -17.523) 17.760 4.916 ( -1.990 1.990 2.223) 3.586 5.292 ( 3.967 -3.967 12.800) 13.976 5.414 ( 9.145 -9.145 7.670) 15.037 5.813 ( -1.277 1.277 -6.253) 6.509 5.898 ( -0.189 0.189 4.242) 4.250 6.500 ( 1.008 -1.008 -7.235) 7.374 6.618 ( -0.324 0.324 0.277) 0.536 6.707 ( 2.989 -2.989 0.415) 4.247 6.759 ( -1.492 1.492 -2.002) 2.908 7.023 ( -0.824 0.824 5.095) 5.226 7.415 ( -1.568 1.568 -6.860) 7.209 7.685 ( 9.114 -9.114 4.675) 13.710 8.650 ( -5.876 5.876 8.336) 11.771 12.300 ( 2.176 -2.176 -2.187) 3.775 12.347 ( 4.991 -4.991 2.901) 7.632 14.117 ( -4.729 4.729 2.227) 7.048 14.237 ( -0.653 0.653 1.212) 1.524 14.371 ( 2.020 -2.020 -1.661) 3.304 14.590 ( 0.471 -0.471 4.437) 4.487 14.751 ( -0.525 0.525 -1.147) 1.366 15.931 ( -13.433 13.433 -13.273) 23.174 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 11.193 -0.300 -3.246) 11.658 1.428 ( 7.029 0.545 -2.878) 7.615 1.528 ( -1.622 0.064 -3.560) 3.913 1.783 ( -10.361 -9.993 5.689) 15.479 2.337 ( 1.395 -5.301 -3.051) 6.273 2.362 ( 1.286 -1.355 -2.082) 2.797 2.533 ( 2.247 -6.925 -7.800) 10.670 2.731 ( 0.893 0.426 4.710) 4.813 2.923 ( 1.426 1.367 0.590) 2.062 2.940 ( -0.250 2.118 0.121) 2.137 3.010 ( 0.275 4.929 -4.348) 6.578 3.196 ( -5.934 3.721 10.512) 12.632 3.379 ( -0.190 4.004 -3.298) 5.191 3.445 ( -0.443 5.124 1.891) 5.479 4.690 ( -10.432 -5.995 -11.889) 16.915 4.742 ( 11.829 -10.586 15.989) 22.531 5.327 ( 5.829 -0.340 -19.525) 20.380 5.726 ( -4.783 3.789 1.349) 6.249 5.876 ( -0.230 3.890 1.113) 4.053 6.040 ( 0.946 2.415 13.281) 13.532 6.612 ( 4.865 -2.284 -5.547) 7.723 6.679 ( 4.326 -0.982 -8.693) 9.759 6.772 ( -1.128 1.611 2.663) 3.311 6.845 ( 0.152 0.403 3.730) 3.754 6.962 ( 1.006 -1.287 0.309) 1.663 7.165 ( -7.233 -1.502 8.303) 11.114 8.035 ( -9.309 0.382 -14.848) 17.529 8.184 ( 5.453 2.032 15.205) 16.281 12.400 ( 0.967 -1.582 -13.054) 13.185 12.670 ( 0.211 3.313 14.203) 14.586 14.232 ( 5.783 1.889 4.282) 7.440 14.273 ( -7.257 3.706 -5.080) 9.602 14.328 ( 6.475 -3.251 2.556) 7.683 14.396 ( -6.435 -2.028 -3.807) 7.747 14.847 ( 8.380 -3.139 -9.280) 12.891 15.170 ( -7.712 1.229 7.031) 10.508 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -8.328 -1.832 1.395) 8.641 1.480 ( 11.756 -8.172 -2.599) 14.552 1.539 ( -1.779 1.649 0.235) 2.437 1.623 ( 2.272 0.355 3.507) 4.193 2.277 ( 1.659 -3.745 -3.858) 5.627 2.328 ( -0.453 -1.638 3.635) 4.012 2.467 ( 4.642 -6.450 -12.760) 15.032 2.639 ( -1.191 -3.689 11.123) 11.779 2.972 ( -0.928 1.929 0.168) 2.147 2.976 ( -1.083 1.626 0.512) 2.020 3.129 ( 0.303 5.027 -5.529) 7.479 3.185 ( -3.127 4.577 3.118) 6.360 3.493 ( -0.660 3.700 -0.183) 3.763 3.519 ( -0.033 3.683 1.709) 4.061 4.342 ( -8.213 -4.046 -12.128) 15.195 4.919 ( 13.862 -4.189 22.290) 26.581 5.397 ( 7.759 -5.646 -26.146) 27.851 5.653 ( -6.947 0.885 12.481) 14.311 5.888 ( -0.581 -0.426 2.946) 3.033 6.008 ( -0.109 -2.480 11.894) 12.150 6.691 ( 1.739 0.373 -7.573) 7.779 6.753 ( 1.106 2.878 -9.624) 10.106 6.790 ( -1.013 1.799 4.938) 5.352 6.853 ( -0.597 1.730 1.097) 2.134 6.970 ( 1.554 -2.411 -4.863) 5.646 7.023 ( -6.883 3.282 9.657) 12.305 7.914 ( -4.395 0.805 -16.571) 17.163 8.290 ( 3.958 -0.807 12.712) 13.339 12.395 ( -0.035 0.030 -16.225) 16.225 12.705 ( -2.575 3.203 17.574) 18.048 14.190 ( -4.056 0.579 -1.436) 4.341 14.272 ( -2.256 -0.340 -1.446) 2.701 14.305 ( 2.081 -1.759 0.407) 2.756 14.434 ( 6.140 -1.247 -0.187) 6.269 14.944 ( 7.996 -4.550 -13.468) 16.311 15.094 ( -6.280 4.204 14.181) 16.069 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 0.000 0.000 -16.842) 16.842 0.315 ( 0.000 0.000 -16.842) 16.842 0.733 ( 0.000 0.000 -38.798) 38.798 1.519 ( 0.000 0.000 -3.398) 3.398 2.443 ( -0.000 -0.000 0.424) 0.424 2.443 ( -0.000 -0.000 0.424) 0.424 2.569 ( -0.000 -0.000 2.297) 2.297 2.569 ( -0.000 -0.000 2.297) 2.297 2.805 ( -0.000 -0.000 1.213) 1.213 2.805 ( -0.000 -0.000 1.213) 1.213 2.910 ( 0.000 0.000 -3.793) 3.793 3.170 ( 0.000 0.000 -3.308) 3.308 3.170 ( 0.000 0.000 -3.308) 3.308 3.868 ( 0.000 0.000 -20.590) 20.590 4.644 ( -0.000 -0.000 5.268) 5.268 5.174 ( -0.000 -0.000 2.811) 2.811 5.462 ( -0.000 -0.000 15.354) 15.354 5.462 ( -0.000 -0.000 15.354) 15.354 5.725 ( 0.000 0.000 -4.485) 4.485 6.030 ( -0.000 -0.000 6.680) 6.680 6.346 ( 0.000 0.000 -7.866) 7.866 6.622 ( -0.000 -0.000 0.044) 0.044 6.622 ( -0.000 -0.000 0.044) 0.044 6.727 ( 0.000 0.000 -2.552) 2.552 7.107 ( -0.000 -0.000 2.187) 2.187 7.241 ( 0.000 0.000 -9.618) 9.618 7.241 ( 0.000 0.000 -9.618) 9.618 8.956 ( -0.000 -0.000 6.694) 6.694 12.230 ( 0.000 0.000 -0.443) 0.443 12.230 ( 0.000 0.000 -0.443) 0.443 14.268 ( -0.000 -0.000 2.094) 2.094 14.355 ( -0.000 -0.000 0.866) 0.866 14.355 ( -0.000 -0.000 0.866) 0.866 14.650 ( -0.000 -0.000 5.890) 5.890 14.719 ( 0.000 0.000 -1.912) 1.912 16.164 ( 0.000 0.000 -4.630) 4.630 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 7.204 7.204 -5.754) 11.701 0.977 ( 9.731 9.731 -7.214) 15.537 1.472 ( -0.059 -0.059 -3.624) 3.625 1.971 ( 19.168 19.168 -6.638) 27.909 2.254 ( -4.861 -4.861 0.469) 6.891 2.304 ( -7.642 -7.642 0.333) 10.813 2.380 ( -4.038 -4.038 -5.513) 7.938 2.672 ( -1.642 -1.642 3.251) 3.995 2.893 ( 2.178 2.178 -0.260) 3.090 2.928 ( 0.766 0.766 -0.213) 1.103 2.967 ( -1.129 -1.129 -1.923) 2.499 3.374 ( 3.696 3.696 -1.195) 5.361 3.422 ( 0.731 0.731 4.753) 4.864 3.717 ( -5.966 -5.966 4.463) 9.545 4.531 ( 9.392 9.392 -7.434) 15.222 4.843 ( -5.830 -5.830 12.194) 14.720 5.207 ( -7.446 -7.446 -5.144) 11.720 5.621 ( 4.543 4.543 -13.670) 15.104 5.692 ( 0.229 0.229 -4.623) 4.635 6.053 ( 0.753 0.753 8.600) 8.666 6.402 ( 1.662 1.662 -9.002) 9.304 6.601 ( -1.276 -1.276 1.964) 2.667 6.822 ( 2.643 2.643 1.037) 3.879 6.875 ( 3.579 3.579 11.215) 12.304 7.061 ( -1.425 -1.425 2.559) 3.258 7.330 ( 1.800 1.800 -3.903) 4.660 8.296 ( 4.618 4.618 17.305) 18.496 8.338 ( -13.063 -13.063 -2.070) 18.589 12.188 ( -1.787 -1.787 -8.275) 8.652 12.728 ( 9.096 9.096 7.452) 14.867 14.129 ( 2.817 2.817 1.860) 4.396 14.237 ( -0.573 -0.573 1.565) 1.762 14.336 ( 0.077 0.077 -6.644) 6.644 14.527 ( -4.439 -4.439 -0.621) 6.308 14.627 ( -3.490 -3.490 -4.249) 6.513 15.401 ( -2.041 -2.041 -3.191) 4.303 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 4.937 4.937 -5.183) 8.696 1.336 ( 8.828 8.828 -2.656) 12.763 1.500 ( 1.259 1.259 -2.400) 2.988 1.841 ( -12.736 -12.736 1.735) 18.095 2.185 ( -1.498 -1.498 -2.524) 3.295 2.211 ( -3.708 -3.708 -7.577) 9.214 2.432 ( 1.870 1.870 1.855) 3.230 2.786 ( 7.906 7.906 2.885) 11.547 2.926 ( 0.275 0.275 -0.364) 0.532 2.972 ( 1.618 1.618 0.462) 2.335 3.000 ( 2.514 2.514 -2.169) 4.165 3.279 ( -5.033 -5.033 -4.216) 8.272 3.503 ( 2.968 2.968 0.607) 4.241 3.633 ( -0.649 -0.649 10.624) 10.664 4.407 ( -10.940 -10.940 -10.038) 18.443 4.955 ( -5.261 -5.261 -12.570) 14.607 4.965 ( 8.558 8.558 23.905) 26.794 5.723 ( 1.265 1.265 -3.897) 4.288 5.920 ( 10.416 10.416 -21.251) 25.857 6.081 ( 0.719 0.719 8.587) 8.647 6.467 ( 1.577 1.577 -9.184) 9.451 6.522 ( -2.980 -2.980 6.868) 8.058 6.890 ( 0.864 0.864 2.661) 2.928 6.986 ( 1.043 1.043 13.687) 13.766 6.997 ( -1.788 -1.788 1.557) 2.970 7.355 ( -0.865 -0.865 3.999) 4.182 7.867 ( -10.293 -10.293 -14.841) 20.789 8.416 ( 2.113 2.113 11.661) 12.038 12.139 ( -0.692 -0.692 -9.734) 9.784 13.021 ( 5.981 5.981 15.133) 17.337 14.219 ( -0.379 -0.379 1.503) 1.595 14.256 ( 3.156 3.156 1.435) 4.689 14.358 ( -3.982 -3.982 0.220) 5.636 14.359 ( 1.085 1.085 -14.902) 14.981 14.473 ( -3.997 -3.997 -4.024) 6.939 15.393 ( 0.957 0.957 5.270) 5.441 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 2.102 2.102 -4.276) 5.208 1.438 ( -6.519 -6.519 1.580) 9.354 1.539 ( 0.363 0.363 -2.373) 2.428 1.599 ( 4.288 4.288 -0.365) 6.076 2.098 ( -1.864 -1.864 -9.844) 10.190 2.156 ( -0.210 -0.210 -2.074) 2.095 2.418 ( -0.730 -0.730 4.202) 4.327 2.786 ( -2.022 -2.022 5.894) 6.551 3.014 ( 0.578 0.578 0.259) 0.857 3.018 ( -1.182 -1.182 1.778) 2.440 3.111 ( 2.549 2.549 -2.552) 4.417 3.309 ( 5.969 5.969 -1.019) 8.503 3.578 ( -2.217 -2.217 3.329) 4.573 3.589 ( 1.168 1.168 1.125) 1.999 4.023 ( -7.067 -7.067 -12.873) 16.297 4.827 ( -1.597 -1.597 -16.200) 16.356 5.298 ( 7.278 7.278 29.390) 31.140 5.767 ( 0.752 0.752 -2.632) 2.838 6.104 ( 0.397 0.397 8.615) 8.633 6.237 ( 2.245 2.245 6.848) 7.549 6.418 ( 0.665 0.665 -9.503) 9.550 6.510 ( 0.635 0.635 -9.216) 9.260 6.879 ( -4.995 -4.995 1.367) 7.196 6.902 ( 0.170 0.170 3.171) 3.180 6.939 ( -1.140 -1.140 1.002) 1.898 7.324 ( -0.020 -0.020 6.260) 6.260 7.640 ( -2.332 -2.332 -17.100) 17.415 8.468 ( 0.688 0.688 9.183) 9.234 12.129 ( -0.039 -0.039 -10.418) 10.418 13.169 ( 1.886 1.886 20.495) 20.668 14.202 ( -0.434 -0.434 2.208) 2.291 14.243 ( -1.569 -1.569 1.696) 2.792 14.333 ( 0.006 0.006 -2.311) 2.311 14.384 ( -0.094 -0.094 -1.944) 1.948 14.401 ( 0.766 0.766 -20.847) 20.875 15.432 ( 0.732 0.732 8.751) 8.812 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 15.334 0.000) 15.334 0.736 ( 0.000 18.833 0.000) 18.833 1.305 ( 0.000 32.185 0.000) 32.185 1.462 ( 0.000 0.860 0.000) 0.860 2.384 ( -0.000 -9.617 -0.000) 9.617 2.538 ( 0.000 5.281 0.000) 5.281 2.559 ( -0.000 -1.360 -0.000) 1.360 2.760 ( -0.000 -3.356 -0.000) 3.356 2.854 ( 0.000 1.433 0.000) 1.433 2.913 ( 0.000 1.835 0.000) 1.835 3.005 ( -0.000 -5.966 -0.000) 5.966 3.212 ( 0.000 3.042 0.000) 3.042 3.516 ( -0.000 -9.300 -0.000) 9.300 3.568 ( -0.000 -5.697 -0.000) 5.697 4.156 ( 0.000 21.114 0.000) 21.114 5.170 ( -0.000 -19.003 -0.000) 19.003 5.301 ( 0.000 3.734 0.000) 3.734 5.621 ( -0.000 -2.683 -0.000) 2.683 5.699 ( 0.000 4.579 0.000) 4.579 6.198 ( 0.000 3.272 0.000) 3.272 6.235 ( 0.000 1.905 0.000) 1.905 6.684 ( 0.000 2.687 0.000) 2.687 6.727 ( 0.000 3.610 0.000) 3.610 6.846 ( 0.000 3.804 0.000) 3.804 7.097 ( -0.000 -1.609 -0.000) 1.609 7.116 ( -0.000 -0.840 -0.000) 0.840 8.459 ( 0.000 1.843 0.000) 1.843 8.621 ( -0.000 -19.369 -0.000) 19.369 12.249 ( 0.000 1.101 0.000) 1.101 12.439 ( 0.000 8.456 0.000) 8.456 14.080 ( 0.000 4.947 0.000) 4.947 14.246 ( -0.000 -5.332 -0.000) 5.332 14.301 ( 0.000 2.441 0.000) 2.441 14.605 ( -0.000 -4.916 -0.000) 4.916 14.730 ( 0.000 0.888 0.000) 0.888 15.321 ( -0.000 -3.207 -0.000) 3.207 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 6.509 12.363 -0.000) 13.972 1.018 ( -5.292 17.673 -0.000) 18.448 1.499 ( -1.476 5.124 -0.000) 5.332 2.004 ( 12.405 23.682 -0.000) 26.734 2.160 ( -2.637 -11.713 0.000) 12.006 2.436 ( -8.121 -4.466 0.000) 9.268 2.451 ( -12.721 2.672 -0.000) 12.999 2.761 ( -1.376 2.828 -0.000) 3.145 2.858 ( 1.490 0.238 -0.000) 1.508 2.881 ( 0.751 -2.408 0.000) 2.523 2.953 ( 0.679 -0.616 0.000) 0.917 3.324 ( 4.562 2.424 -0.000) 5.166 3.417 ( -2.259 -7.107 0.000) 7.457 3.494 ( 11.695 -9.052 0.000) 14.789 4.610 ( 3.330 17.708 -0.000) 18.018 4.825 ( 2.605 -19.057 0.000) 19.235 5.256 ( -10.062 6.690 -0.000) 12.083 5.603 ( 2.360 -1.597 0.000) 2.850 5.708 ( -9.100 7.590 -0.000) 11.850 6.251 ( -3.450 2.881 -0.000) 4.494 6.276 ( 0.852 3.719 -0.000) 3.815 6.698 ( -3.485 3.016 -0.000) 4.609 6.824 ( 3.053 2.377 -0.000) 3.869 6.953 ( 6.365 -0.266 0.000) 6.371 7.084 ( -0.418 -1.574 0.000) 1.628 7.169 ( 7.351 0.800 -0.000) 7.394 8.139 ( -6.227 -24.150 0.000) 24.939 8.501 ( 0.523 1.809 -0.000) 1.883 12.181 ( -6.450 1.132 -0.000) 6.548 12.721 ( 12.266 4.937 -0.000) 13.222 14.155 ( 1.694 -6.262 0.000) 6.487 14.196 ( 0.638 6.070 -0.000) 6.103 14.378 ( -2.962 8.754 -0.000) 9.241 14.480 ( -2.190 -5.406 0.000) 5.833 14.676 ( -6.037 -0.324 0.000) 6.046 15.284 ( 4.337 -4.182 0.000) 6.025 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -6.532 15.437 -0.000) 16.762 1.292 ( 7.948 6.696 -0.000) 10.392 1.596 ( -3.013 8.702 -0.000) 9.209 1.831 ( -8.173 -10.621 0.000) 13.402 2.176 ( -7.570 -4.425 0.000) 8.768 2.284 ( -8.161 1.952 -0.000) 8.391 2.464 ( 2.130 5.118 -0.000) 5.543 2.861 ( 4.951 8.081 -0.000) 9.477 2.911 ( 0.976 0.145 -0.000) 0.987 2.929 ( 1.651 -2.562 0.000) 3.048 2.965 ( 4.889 4.400 -0.000) 6.578 3.200 ( -4.015 -7.301 0.000) 8.332 3.474 ( 4.816 1.848 -0.000) 5.159 3.517 ( 7.728 -8.567 0.000) 11.537 4.586 ( 5.419 -13.623 0.000) 14.662 4.659 ( -19.637 6.802 -0.000) 20.782 5.445 ( 6.186 14.020 -0.000) 15.324 5.643 ( 3.368 -0.085 0.000) 3.369 5.744 ( -3.753 11.529 -0.000) 12.124 6.233 ( -2.397 1.695 -0.000) 2.936 6.357 ( 0.565 3.084 -0.000) 3.135 6.678 ( -4.674 3.238 -0.000) 5.686 6.903 ( 1.881 0.584 -0.000) 1.970 6.973 ( 0.598 -4.045 0.000) 4.089 7.097 ( 5.068 -4.703 0.000) 6.914 7.344 ( 5.417 3.430 -0.000) 6.412 7.524 ( -8.188 -23.607 0.000) 24.986 8.538 ( 0.518 0.915 -0.000) 1.051 12.095 ( -4.262 0.866 -0.000) 4.350 13.010 ( 13.928 -1.577 0.000) 14.017 14.069 ( 2.106 -6.485 0.000) 6.818 14.314 ( -0.488 5.926 -0.000) 5.946 14.350 ( -1.824 -3.645 0.000) 4.076 14.509 ( -7.612 14.915 -0.000) 16.745 14.521 ( -7.751 -0.932 0.000) 7.807 15.325 ( 7.721 -4.316 0.000) 8.845 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -0.144 -7.095 0.000) 7.097 1.352 ( -8.556 13.177 -0.000) 15.711 1.668 ( -6.592 8.025 -0.000) 10.385 1.687 ( -0.528 5.031 -0.000) 5.059 2.005 ( -3.092 -2.924 0.000) 4.256 2.231 ( -3.957 3.872 -0.000) 5.536 2.456 ( -1.462 -1.130 0.000) 1.848 2.853 ( -1.388 -1.148 0.000) 1.801 2.972 ( 2.344 -0.638 0.000) 2.429 3.022 ( -2.137 -4.022 0.000) 4.555 3.048 ( 4.929 1.392 -0.000) 5.121 3.166 ( 5.805 -0.731 0.000) 5.850 3.495 ( 3.721 -3.455 0.000) 5.078 3.565 ( 2.755 -0.120 0.000) 2.757 4.411 ( -23.442 14.418 -0.000) 27.521 4.505 ( 6.292 -7.627 0.000) 9.887 5.676 ( 3.675 -1.224 0.000) 3.873 5.787 ( 3.893 5.772 -0.000) 6.962 6.042 ( 6.861 15.317 -0.000) 16.783 6.229 ( -0.696 0.721 -0.000) 1.002 6.405 ( -0.525 1.809 -0.000) 1.884 6.651 ( -5.233 4.163 -0.000) 6.686 6.725 ( -6.200 -23.940 0.000) 24.729 6.921 ( 0.656 -0.596 0.000) 0.886 6.926 ( -0.035 -2.626 0.000) 2.626 7.268 ( 5.645 -5.879 0.000) 8.150 7.464 ( -0.027 3.346 -0.000) 3.346 8.555 ( 0.442 -0.025 0.000) 0.442 12.054 ( -1.851 0.843 -0.000) 2.034 13.169 ( 12.059 -7.765 0.000) 14.342 14.004 ( 3.551 -5.603 0.000) 6.633 14.282 ( -0.614 -1.144 0.000) 1.298 14.388 ( -2.529 4.673 -0.000) 5.314 14.395 ( -5.220 1.508 -0.000) 5.433 14.618 ( -12.998 16.412 -0.000) 20.936 15.381 ( 7.783 -5.956 0.000) 9.801 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 8.976 4.096) 9.866 1.442 ( 0.000 15.011 5.443) 15.967 1.565 ( 0.000 1.408 -6.444) 6.596 2.136 ( -0.000 -3.060 12.892) 13.250 2.179 ( 0.000 1.925 -9.884) 10.070 2.486 ( 0.000 7.750 4.488) 8.955 2.650 ( -0.000 -3.688 2.400) 4.400 2.776 ( 0.000 3.920 -0.609) 3.967 2.832 ( -0.000 -2.695 1.719) 3.196 2.898 ( 0.000 3.961 -2.528) 4.699 2.948 ( 0.000 0.566 -0.497) 0.753 3.100 ( 0.000 -5.112 -7.151) 8.790 3.321 ( 0.000 2.822 -1.106) 3.031 3.335 ( -0.000 -9.465 2.561) 9.806 4.605 ( -0.000 -14.482 15.000) 20.850 4.953 ( 0.000 13.297 4.544) 14.052 5.463 ( 0.000 8.712 -4.606) 9.854 5.568 ( -0.000 -1.205 2.216) 2.522 5.787 ( 0.000 4.358 -12.447) 13.188 6.158 ( 0.000 4.243 -13.275) 13.937 6.518 ( -0.000 3.275 6.022) 6.855 6.775 ( 0.000 1.568 -0.120) 1.573 6.826 ( 0.000 0.795 -0.231) 0.828 6.912 ( -0.000 -0.280 6.090) 6.096 6.940 ( 0.000 -2.561 -5.730) 6.276 7.199 ( -0.000 0.186 3.042) 3.047 7.778 ( -0.000 -22.904 8.824) 24.545 8.405 ( 0.000 3.719 -12.287) 12.838 12.362 ( -0.000 0.106 6.652) 6.653 12.607 ( 0.000 0.041 -1.037) 1.037 14.062 ( -0.000 -5.223 3.249) 6.151 14.266 ( 0.000 6.670 -5.078) 8.383 14.413 ( -0.000 -5.945 1.934) 6.252 14.553 ( 0.000 9.822 -7.570) 12.401 14.832 ( -0.000 7.093 5.892) 9.221 15.124 ( -0.000 -9.119 1.638) 9.264 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 1.860 2.346 1.966) 3.582 1.533 ( 0.202 -1.211 -8.181) 8.273 1.690 ( -3.523 12.653 1.774) 13.254 1.951 ( -9.100 -3.442 -3.929) 10.493 2.215 ( 2.972 0.530 8.226) 8.763 2.451 ( -6.403 -4.126 5.802) 9.575 2.631 ( -5.725 4.383 -0.976) 7.276 2.835 ( 0.752 0.665 -3.264) 3.415 2.848 ( 2.891 0.608 0.027) 2.954 2.909 ( 1.312 0.208 0.218) 1.346 2.977 ( -0.218 2.421 -3.712) 4.437 3.163 ( 1.484 -4.350 -3.288) 5.652 3.221 ( 6.764 1.124 2.612) 7.337 3.417 ( 3.176 2.801 -0.776) 4.305 4.367 ( -0.383 -9.778 11.309) 14.955 5.127 ( -0.441 4.307 8.129) 9.210 5.515 ( -6.882 10.094 -12.135) 17.219 5.615 ( -0.117 3.340 -0.466) 3.375 5.874 ( 4.496 -0.268 -6.703) 8.075 6.240 ( -0.053 2.243 -11.181) 11.404 6.566 ( 0.997 0.493 5.122) 5.241 6.736 ( -3.581 -3.100 1.758) 5.052 6.788 ( -1.911 1.575 -0.671) 2.566 6.883 ( 0.389 -3.302 -3.951) 5.163 6.940 ( 0.243 0.743 4.697) 4.761 7.138 ( -1.597 -11.239 -3.327) 11.829 7.518 ( 4.808 -2.907 14.917) 15.940 8.463 ( 0.548 1.661 -7.781) 7.975 12.280 ( -5.404 -0.505 6.890) 8.771 12.673 ( 8.560 -4.222 -2.661) 9.909 13.984 ( 0.749 -4.286 3.645) 5.676 14.296 ( -0.152 -4.224 0.479) 4.253 14.408 ( 0.048 6.268 -4.343) 7.626 14.596 ( -4.473 1.351 -2.598) 5.347 15.006 ( 4.677 -5.704 -1.361) 7.501 15.065 ( -3.997 16.761 2.461) 17.406 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -1.394 -5.961 -2.240) 6.519 1.600 ( 4.020 2.314 -10.348) 11.340 1.767 ( -4.719 -1.521 -6.946) 8.534 1.824 ( -6.331 10.225 4.263) 12.759 2.278 ( -4.445 0.102 12.711) 13.466 2.339 ( 2.414 4.455 2.628) 5.708 2.506 ( -7.264 -1.538 -0.173) 7.427 2.806 ( -0.735 -0.876 -1.426) 1.828 2.931 ( 0.954 -1.516 -0.529) 1.868 2.946 ( 1.448 0.825 -4.571) 4.866 3.004 ( 1.957 0.913 -1.609) 2.693 3.123 ( -0.473 -0.209 -0.663) 0.841 3.392 ( 4.844 0.918 1.929) 5.294 3.506 ( 1.559 1.176 -0.269) 1.971 4.230 ( -0.049 -3.929 -0.380) 3.948 5.166 ( -2.192 3.655 15.603) 16.174 5.595 ( 2.051 1.231 -6.058) 6.513 5.699 ( -2.614 9.745 -11.855) 15.567 5.903 ( 4.880 -9.189 -6.339) 12.183 6.183 ( -2.315 -2.718 -9.199) 9.867 6.571 ( 0.271 -0.381 7.436) 7.450 6.614 ( -3.876 -0.708 8.391) 9.270 6.796 ( -0.205 1.060 -0.188) 1.096 6.826 ( 1.084 -2.562 -1.700) 3.260 6.947 ( 2.441 -7.182 -5.674) 9.473 6.960 ( -1.610 2.244 5.142) 5.837 7.628 ( 1.082 3.500 6.861) 7.777 8.488 ( 0.824 -0.242 -3.906) 3.999 12.194 ( -2.663 0.137 7.422) 7.886 12.729 ( 8.416 -7.001 -6.072) 12.518 13.928 ( 1.518 -3.360 4.635) 5.923 14.246 ( 0.192 -1.237 -1.134) 1.689 14.463 ( -2.619 1.980 -1.493) 3.607 14.576 ( -2.628 4.363 2.454) 5.654 14.981 ( 9.434 -10.274 -5.466) 14.982 15.276 ( -13.604 20.183 0.452) 24.344 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.000 -7.071 -9.706) 12.008 1.314 ( -0.000 -5.927 -1.588) 6.136 1.715 ( 0.000 -5.243 -9.635) 10.969 1.998 ( 0.000 7.492 2.172) 7.800 2.401 ( -0.000 -2.663 5.993) 6.558 2.497 ( -0.000 -4.588 2.287) 5.126 2.614 ( 0.000 -4.024 -3.213) 5.149 2.696 ( 0.000 -2.976 -5.927) 6.632 2.824 ( 0.000 3.073 -5.029) 5.893 2.917 ( -0.000 1.244 2.617) 2.898 2.940 ( -0.000 -1.304 0.517) 1.403 3.136 ( 0.000 6.402 -3.537) 7.315 3.258 ( -0.000 2.225 1.832) 2.882 3.545 ( 0.000 10.941 3.484) 11.483 4.585 ( -0.000 -5.665 18.434) 19.285 5.129 ( -0.000 -8.233 1.269) 8.330 5.430 ( 0.000 0.964 -9.916) 9.962 5.589 ( 0.000 -0.827 -16.232) 16.253 5.737 ( -0.000 0.404 5.894) 5.908 5.928 ( 0.000 0.247 -12.831) 12.834 6.639 ( -0.000 -0.098 4.550) 4.551 6.699 ( 0.000 -3.339 -5.599) 6.519 6.778 ( -0.000 -2.191 0.423) 2.231 6.865 ( -0.000 1.298 3.257) 3.506 6.962 ( -0.000 -7.645 -0.210) 7.647 7.224 ( -0.000 8.131 6.414) 10.357 7.692 ( -0.000 -1.576 12.208) 12.309 8.372 ( 0.000 5.349 -5.547) 7.706 12.420 ( -0.000 -3.646 5.167) 6.324 12.491 ( -0.000 -4.811 0.020) 4.811 14.004 ( -0.000 -0.496 3.565) 3.600 14.229 ( -0.000 -3.950 1.268) 4.149 14.380 ( 0.000 3.440 -6.583) 7.428 14.598 ( 0.000 0.514 -1.293) 1.391 14.822 ( -0.000 -5.306 0.914) 5.384 15.501 ( 0.000 21.022 -4.321) 21.462 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -2.644 -7.421 -9.157) 12.079 1.249 ( 5.592 -6.480 -12.227) 14.925 1.637 ( -0.330 -1.863 -4.141) 4.553 2.139 ( 3.181 4.074 -2.880) 5.917 2.264 ( -3.464 -3.915 -0.751) 5.281 2.464 ( 3.408 -3.947 6.086) 8.015 2.500 ( -3.865 -1.951 -4.706) 6.394 2.678 ( 2.176 -2.207 -5.828) 6.600 2.867 ( 0.259 -0.694 -1.924) 2.061 2.935 ( -1.084 3.250 -2.090) 4.013 2.990 ( 4.493 -0.394 3.515) 5.718 3.160 ( -4.373 3.084 -3.543) 6.418 3.366 ( 3.896 0.850 -0.384) 4.006 3.724 ( -5.912 12.128 7.060) 15.227 4.404 ( -9.332 0.400 10.500) 14.054 5.131 ( 11.577 -5.104 0.809) 12.678 5.305 ( -0.261 -8.803 -2.956) 9.290 5.585 ( 8.562 -9.464 -11.103) 16.916 5.756 ( -0.127 0.915 4.897) 4.983 5.980 ( 1.019 2.181 -10.458) 10.731 6.610 ( -2.231 -0.071 0.868) 2.395 6.653 ( 1.083 -2.473 -5.081) 5.753 6.738 ( 0.885 -1.937 1.705) 2.728 6.806 ( -4.163 -1.384 -3.367) 5.530 6.891 ( -0.416 1.008 5.903) 6.003 7.339 ( -5.426 8.636 5.108) 11.406 7.720 ( 3.173 -0.943 3.559) 4.860 8.451 ( -0.078 2.548 1.890) 3.173 12.340 ( 0.136 -3.225 6.078) 6.882 12.423 ( 3.152 -5.337 -2.564) 6.708 13.997 ( -2.634 1.848 3.499) 4.753 14.210 ( 1.254 -0.228 0.485) 1.364 14.463 ( 5.875 -0.108 -3.695) 6.942 14.568 ( -0.103 -3.682 0.559) 3.725 14.746 ( -2.042 -0.614 0.975) 2.344 15.813 ( -9.341 19.022 -7.038) 22.330 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -4.661 4.661 5.579) 8.636 1.396 ( -6.603 6.603 3.734) 10.057 1.560 ( -0.505 0.505 3.949) 4.013 1.794 ( 12.301 -12.301 -3.290) 17.704 2.249 ( 1.463 -1.463 4.197) 4.680 2.352 ( -0.378 0.378 1.058) 1.185 2.428 ( 3.226 -3.226 7.377) 8.673 2.730 ( -1.736 1.736 -3.983) 4.678 2.924 ( -1.446 1.446 -0.070) 2.047 2.960 ( -1.647 1.647 -0.736) 2.443 3.059 ( -2.692 2.692 3.916) 5.462 3.305 ( 3.676 -3.676 -8.152) 9.669 3.429 ( -2.775 2.775 -0.822) 4.009 3.515 ( -2.051 2.051 -1.054) 3.086 4.485 ( -1.511 1.511 -13.921) 14.084 4.754 ( 6.259 -6.259 13.814) 16.407 5.249 ( 1.324 -1.324 17.597) 17.697 5.830 ( -0.492 0.492 7.524) 7.556 5.938 ( -0.654 0.654 -6.306) 6.374 6.020 ( 1.183 -1.183 -17.255) 17.336 6.507 ( -4.715 4.715 12.897) 14.518 6.630 ( -1.692 1.692 8.088) 8.435 6.823 ( 0.015 -0.015 -4.409) 4.409 6.831 ( -2.648 2.648 -3.583) 5.182 6.946 ( 1.024 -1.024 -3.808) 4.074 7.229 ( 3.039 -3.039 -9.029) 9.999 8.137 ( 5.726 -5.726 13.348) 15.613 8.146 ( -3.421 3.421 -16.016) 16.730 12.371 ( -0.598 0.598 14.195) 14.220 12.702 ( -2.777 2.777 -17.806) 18.234 14.173 ( -1.239 1.239 -2.609) 3.142 14.241 ( -2.974 2.974 -1.216) 4.379 14.364 ( 4.641 -4.641 0.909) 6.626 14.533 ( 4.577 -4.577 2.027) 6.783 14.670 ( -4.714 4.714 17.001) 18.261 15.262 ( 3.114 -3.114 -8.243) 9.345 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 -8.370 -13.626) 15.991 0.732 ( 0.000 -10.189 -14.152) 17.438 1.536 ( 0.000 -9.748 -32.097) 33.544 1.572 ( 0.000 0.234 -2.681) 2.691 2.451 ( -0.000 -2.975 3.349) 4.479 2.471 ( -0.000 0.774 7.794) 7.832 2.493 ( -0.000 0.826 1.586) 1.789 2.563 ( -0.000 -7.616 4.702) 8.950 2.811 ( 0.000 0.790 -2.732) 2.844 2.875 ( -0.000 -6.444 -0.686) 6.481 2.964 ( 0.000 2.689 -3.673) 4.552 3.209 ( 0.000 2.799 -4.077) 4.945 3.257 ( 0.000 -1.545 -3.257) 3.605 4.257 ( 0.000 19.459 6.177) 20.416 4.447 ( 0.000 -5.259 -27.430) 27.930 5.022 ( -0.000 0.315 9.960) 9.965 5.158 ( -0.000 -5.778 17.515) 18.443 5.323 ( -0.000 -9.000 10.251) 13.641 5.830 ( 0.000 1.886 -8.551) 8.757 5.897 ( -0.000 1.735 5.509) 5.776 6.492 ( 0.000 -0.780 -7.133) 7.175 6.633 ( -0.000 -1.327 0.416) 1.391 6.663 ( -0.000 -3.457 0.151) 3.460 6.790 ( 0.000 -1.248 -2.179) 2.511 7.028 ( -0.000 1.508 4.571) 4.813 7.423 ( 0.000 2.656 -9.927) 10.276 7.587 ( -0.000 -11.914 -0.857) 11.945 8.707 ( -0.000 6.753 10.564) 12.538 12.285 ( -0.000 -4.522 0.368) 4.537 12.289 ( -0.000 -4.578 -0.291) 4.588 14.210 ( 0.000 8.616 1.427) 8.734 14.211 ( -0.000 1.020 2.235) 2.457 14.344 ( -0.000 -0.483 -0.256) 0.546 14.583 ( -0.000 -3.932 5.738) 6.955 14.756 ( 0.000 -0.011 -1.440) 1.440 16.076 ( 0.000 17.599 -11.793) 21.185 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 9.760 -3.230 -4.922) 11.399 1.486 ( -2.371 2.286 -0.985) 3.438 1.546 ( -0.813 0.603 -1.131) 1.518 1.605 ( -3.683 -6.160 2.301) 7.537 2.249 ( 1.121 -3.337 -3.951) 5.291 2.344 ( -0.905 -1.182 0.109) 1.493 2.406 ( 1.116 -5.729 -9.176) 10.875 2.694 ( -3.806 -3.934 9.673) 11.115 2.969 ( 1.714 2.762 0.277) 3.262 2.981 ( 0.523 1.750 0.608) 1.925 3.106 ( 2.053 4.898 -4.367) 6.875 3.240 ( -2.891 2.258 3.914) 5.365 3.476 ( 1.967 4.866 0.694) 5.294 3.528 ( -0.369 3.402 1.296) 3.660 4.503 ( -5.473 -9.675 -14.441) 18.224 4.697 ( 6.042 1.792 18.131) 19.195 5.275 ( 4.401 -4.113 -22.113) 22.919 5.788 ( -5.781 2.770 2.041) 6.727 5.908 ( -2.014 -0.481 7.794) 8.064 6.004 ( 0.310 -5.441 15.486) 16.416 6.638 ( 5.794 4.826 -13.427) 15.400 6.675 ( 4.013 0.849 -10.915) 11.660 6.810 ( -0.996 1.192 5.029) 5.264 6.866 ( 0.336 1.783 2.448) 3.048 6.937 ( 0.543 -1.472 1.078) 1.903 7.152 ( -5.488 0.064 10.292) 11.664 8.018 ( -6.370 -2.013 -16.160) 17.486 8.214 ( 3.881 1.247 15.071) 15.613 12.387 ( 0.829 0.090 -15.853) 15.875 12.730 ( 0.097 2.832 19.029) 19.238 14.211 ( 3.305 -2.907 1.724) 4.727 14.271 ( -4.655 -2.925 -0.326) 5.507 14.325 ( 5.152 2.057 0.702) 5.592 14.405 ( -7.199 1.840 -3.649) 8.278 14.799 ( 7.454 -1.383 -16.421) 18.086 15.194 ( -4.283 1.013 12.442) 13.198 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.709 -0.709 -0.334) 1.056 1.331 ( 4.447 -4.447 -1.174) 6.397 1.579 ( -1.560 1.560 -1.357) 2.590 1.634 ( 0.219 -0.219 1.853) 1.879 2.226 ( 1.558 -1.558 -4.563) 5.066 2.310 ( 0.218 -0.218 5.613) 5.621 2.363 ( 3.953 -3.953 -14.358) 15.408 2.593 ( 0.727 -0.727 12.353) 12.396 2.992 ( -0.644 0.644 -0.197) 0.932 3.002 ( -0.690 0.690 0.595) 1.142 3.195 ( -1.490 1.490 -4.869) 5.306 3.267 ( -3.349 3.349 3.941) 6.161 3.541 ( -1.268 1.268 -0.787) 1.959 3.566 ( -1.207 1.207 1.576) 2.324 4.308 ( -0.418 0.418 -19.472) 19.481 4.844 ( 4.053 -4.053 26.448) 27.062 5.279 ( 5.598 -5.598 -25.834) 27.020 5.690 ( -3.760 3.760 20.395) 21.077 5.866 ( 1.471 -1.471 1.086) 2.347 5.970 ( 1.347 -1.347 8.798) 9.002 6.688 ( 0.459 -0.459 -8.110) 8.136 6.812 ( -0.735 0.735 5.918) 6.009 6.821 ( -2.185 2.185 -12.203) 12.588 6.865 ( -0.048 0.048 -2.528) 2.528 6.926 ( 2.017 -2.017 -4.273) 5.138 7.104 ( -4.089 4.089 12.975) 14.205 7.930 ( -1.325 1.325 -17.324) 17.425 8.265 ( 1.625 -1.625 14.057) 14.244 12.398 ( -0.097 0.097 -17.580) 17.581 12.756 ( -1.878 1.878 20.713) 20.882 14.188 ( -0.290 0.290 1.383) 1.442 14.209 ( 3.383 -3.383 0.715) 4.837 14.353 ( -3.500 3.500 -2.576) 5.579 14.407 ( 1.625 -1.625 -0.968) 2.493 14.864 ( 3.769 -3.769 -19.159) 19.887 15.165 ( -2.947 2.947 16.509) 17.027 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 13.108 0.000) 13.108 1.080 ( 0.000 17.432 0.000) 17.432 1.517 ( 0.000 5.184 0.000) 5.184 1.871 ( 0.000 27.344 0.000) 27.344 2.184 ( -0.000 -11.106 -0.000) 11.106 2.516 ( -0.000 -3.519 -0.000) 3.519 2.659 ( 0.000 7.075 0.000) 7.075 2.687 ( -0.000 -4.195 -0.000) 4.195 2.889 ( 0.000 2.394 0.000) 2.394 2.890 ( -0.000 -5.579 -0.000) 5.579 2.935 ( 0.000 0.222 0.000) 0.222 3.271 ( 0.000 3.207 0.000) 3.207 3.342 ( -0.000 -8.715 -0.000) 8.715 3.441 ( -0.000 -7.593 -0.000) 7.593 4.564 ( 0.000 20.904 0.000) 20.904 4.799 ( -0.000 -19.569 -0.000) 19.569 5.379 ( 0.000 4.932 0.000) 4.932 5.572 ( -0.000 -2.298 -0.000) 2.298 5.806 ( 0.000 6.473 0.000) 6.473 6.268 ( 0.000 3.984 0.000) 3.984 6.300 ( 0.000 4.922 0.000) 4.922 6.734 ( 0.000 2.399 0.000) 2.399 6.791 ( 0.000 2.995 0.000) 2.995 6.882 ( -0.000 -0.231 -0.000) 0.231 7.080 ( 0.000 0.248 0.000) 0.248 7.090 ( -0.000 -2.002 -0.000) 2.002 8.198 ( -0.000 -24.997 -0.000) 24.997 8.496 ( 0.000 1.973 0.000) 1.973 12.271 ( 0.000 1.157 0.000) 1.157 12.574 ( 0.000 5.054 0.000) 5.054 14.137 ( -0.000 -5.891 -0.000) 5.891 14.190 ( 0.000 6.556 0.000) 6.556 14.408 ( 0.000 9.554 0.000) 9.554 14.502 ( -0.000 -5.847 -0.000) 5.847 14.739 ( -0.000 -0.036 -0.000) 0.036 15.237 ( -0.000 -5.684 -0.000) 5.684 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 5.187 9.000 -0.000) 10.388 1.335 ( -5.179 15.566 -0.000) 16.405 1.643 ( -1.823 10.039 -0.000) 10.204 1.943 ( -3.785 -10.736 0.000) 11.384 2.330 ( -7.525 -6.690 0.000) 10.069 2.368 ( 4.679 11.291 -0.000) 12.222 2.482 ( -9.843 3.806 -0.000) 10.553 2.849 ( 3.057 -0.816 0.000) 3.164 2.860 ( 1.313 0.090 -0.000) 1.316 2.875 ( -0.401 8.467 -0.000) 8.476 2.928 ( 0.364 -1.957 0.000) 1.991 3.263 ( -2.467 -7.725 0.000) 8.109 3.339 ( 10.512 -6.990 0.000) 12.624 3.381 ( 4.427 2.349 -0.000) 5.012 4.492 ( 3.821 -15.587 0.000) 16.048 4.887 ( -4.153 11.432 -0.000) 12.163 5.431 ( -4.368 11.328 -0.000) 12.141 5.584 ( 2.760 0.128 -0.000) 2.763 5.853 ( -6.340 7.044 -0.000) 9.477 6.321 ( -6.610 4.455 -0.000) 7.971 6.348 ( 0.336 3.811 -0.000) 3.826 6.753 ( -2.854 2.637 -0.000) 3.886 6.859 ( 2.428 1.434 -0.000) 2.820 6.903 ( 5.928 -4.945 0.000) 7.719 7.040 ( 0.633 -3.424 0.000) 3.482 7.213 ( 7.559 4.223 -0.000) 8.659 7.650 ( -4.703 -26.876 0.000) 27.284 8.531 ( 0.257 1.144 -0.000) 1.173 12.201 ( -6.577 0.881 -0.000) 6.635 12.757 ( 12.061 -1.020 0.000) 12.104 14.040 ( 0.976 -5.687 0.000) 5.770 14.320 ( -0.222 6.985 -0.000) 6.988 14.379 ( -1.170 -5.068 0.000) 5.201 14.629 ( -4.680 17.731 -0.000) 18.338 14.658 ( -6.253 -1.572 0.000) 6.447 15.181 ( 6.831 -6.775 0.000) 9.621 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 1.963 -2.619 0.000) 3.273 1.501 ( -6.756 14.299 -0.000) 15.815 1.713 ( -2.507 -1.209 0.000) 2.783 1.789 ( -5.654 11.095 -0.000) 12.452 2.088 ( -5.302 -5.146 0.000) 7.389 2.306 ( -3.998 0.549 -0.000) 4.036 2.521 ( -5.338 1.254 -0.000) 5.483 2.865 ( 0.588 -3.455 0.000) 3.504 2.929 ( 1.835 1.337 -0.000) 2.270 2.949 ( 4.768 3.171 -0.000) 5.726 3.074 ( -3.073 -5.581 0.000) 6.371 3.082 ( 3.414 4.939 -0.000) 6.004 3.395 ( 6.844 -3.748 0.000) 7.803 3.500 ( 4.047 0.850 -0.000) 4.135 4.373 ( 7.303 -8.770 0.000) 11.412 4.823 ( -18.229 9.973 -0.000) 20.779 5.606 ( 3.330 1.249 -0.000) 3.557 5.723 ( 2.167 10.772 -0.000) 10.988 5.934 ( 3.182 7.067 -0.000) 7.750 6.272 ( -4.553 2.222 -0.000) 5.067 6.413 ( -0.325 2.820 -0.000) 2.838 6.740 ( -3.944 3.128 -0.000) 5.034 6.816 ( -1.034 -18.323 0.000) 18.353 6.906 ( 1.045 -0.085 0.000) 1.048 6.935 ( -0.855 -6.635 0.000) 6.690 7.177 ( 2.531 -11.420 0.000) 11.697 7.434 ( 3.537 6.042 -0.000) 7.001 8.545 ( 0.499 -0.250 0.000) 0.558 12.110 ( -4.162 0.666 -0.000) 4.215 12.930 ( 12.891 -6.324 0.000) 14.359 13.957 ( 1.386 -5.200 0.000) 5.382 14.292 ( -0.341 -2.408 0.000) 2.432 14.428 ( -1.748 6.041 -0.000) 6.289 14.503 ( -6.057 -0.908 0.000) 6.125 14.856 ( -11.406 21.039 -0.000) 23.932 15.210 ( 9.838 -7.811 0.000) 12.561 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 2.599 -2.599 0.000) 3.676 1.588 ( -11.049 11.049 -0.000) 15.626 1.763 ( -1.980 1.980 -0.000) 2.800 1.826 ( -8.413 8.413 -0.000) 11.898 1.959 ( 1.302 -1.302 0.000) 1.841 2.308 ( -3.655 3.655 -0.000) 5.170 2.439 ( -0.299 0.299 -0.000) 0.423 2.831 ( 1.299 -1.299 0.000) 1.836 2.962 ( 1.487 -1.487 0.000) 2.103 2.983 ( -1.017 1.017 -0.000) 1.439 3.057 ( 1.176 -1.176 0.000) 1.664 3.120 ( 1.677 -1.677 0.000) 2.372 3.447 ( 2.853 -2.853 0.000) 4.034 3.548 ( 1.663 -1.663 0.000) 2.351 4.374 ( 6.475 -6.475 0.000) 9.157 4.727 ( -17.239 17.239 -0.000) 24.379 5.645 ( 1.767 -1.767 0.000) 2.498 5.874 ( -4.194 4.194 -0.000) 5.932 6.245 ( -1.205 1.205 -0.000) 1.704 6.252 ( 16.590 -16.590 0.000) 23.461 6.323 ( -6.099 6.099 -0.000) 8.626 6.439 ( -1.404 1.404 -0.000) 1.985 6.731 ( -3.904 3.904 -0.000) 5.521 6.886 ( 1.778 -1.778 0.000) 2.514 6.911 ( 0.408 -0.408 0.000) 0.577 7.140 ( 7.471 -7.471 0.000) 10.566 7.529 ( -3.139 3.139 -0.000) 4.439 8.546 ( 0.882 -0.882 0.000) 1.247 12.076 ( -1.634 1.634 -0.000) 2.311 12.993 ( 10.397 -10.397 0.000) 14.703 13.916 ( 3.417 -3.417 0.000) 4.832 14.269 ( 0.428 -0.428 0.000) 0.606 14.433 ( -2.486 2.486 -0.000) 3.515 14.471 ( -4.006 4.006 -0.000) 5.665 14.953 ( -18.065 18.065 -0.000) 25.548 15.232 ( 9.529 -9.529 0.000) 13.476 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.000 4.606 2.649) 5.313 1.532 ( 0.000 -3.048 -9.977) 10.432 1.723 ( 0.000 12.609 2.313) 12.820 2.082 ( 0.000 -8.615 -11.796) 14.607 2.146 ( -0.000 3.650 15.880) 16.294 2.517 ( -0.000 -6.275 7.300) 9.626 2.696 ( 0.000 6.748 -2.795) 7.304 2.822 ( 0.000 1.127 -0.409) 1.199 2.823 ( 0.000 1.436 -3.394) 3.686 2.897 ( -0.000 -1.394 0.645) 1.536 3.022 ( 0.000 -2.690 -5.492) 6.115 3.052 ( 0.000 7.352 -2.111) 7.649 3.199 ( -0.000 -4.039 3.086) 5.083 3.384 ( 0.000 3.924 -0.357) 3.941 4.371 ( -0.000 -9.961 16.490) 19.265 5.120 ( -0.000 4.033 3.046) 5.055 5.566 ( -0.000 0.960 1.078) 1.443 5.665 ( 0.000 12.123 -6.812) 13.905 5.814 ( 0.000 -2.627 -12.503) 12.776 6.230 ( 0.000 2.752 -16.251) 16.483 6.548 ( -0.000 -0.316 3.843) 3.856 6.789 ( -0.000 -0.108 0.290) 0.309 6.817 ( -0.000 -1.080 3.233) 3.408 6.878 ( 0.000 -4.414 -5.482) 7.038 6.936 ( -0.000 3.359 8.679) 9.307 7.154 ( -0.000 -8.622 -2.362) 8.940 7.461 ( -0.000 -5.425 15.305) 16.238 8.457 ( 0.000 1.700 -8.171) 8.346 12.354 ( -0.000 -0.868 5.558) 5.626 12.568 ( -0.000 -3.805 0.279) 3.816 13.979 ( -0.000 -3.235 2.735) 4.236 14.296 ( -0.000 -4.810 0.624) 4.850 14.407 ( 0.000 6.369 -5.293) 8.281 14.644 ( 0.000 0.507 -4.314) 4.344 14.946 ( -0.000 -9.528 1.272) 9.612 15.113 ( 0.000 21.276 1.864) 21.357 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -3.509 -4.542 -2.135) 6.124 1.510 ( 4.851 -0.802 -10.433) 11.534 1.855 ( -4.302 -5.628 -9.599) 11.930 1.906 ( -2.369 8.462 6.177) 10.741 2.281 ( 2.866 5.681 7.589) 9.903 2.355 ( -2.732 -5.807 7.690) 10.017 2.643 ( -6.905 -1.770 -3.917) 8.133 2.827 ( -1.362 0.151 -1.108) 1.763 2.899 ( 2.492 2.407 -4.075) 5.349 2.915 ( 1.591 -0.883 0.009) 1.820 2.984 ( 0.451 0.746 -4.904) 4.981 3.146 ( -1.843 2.228 -1.542) 3.277 3.288 ( 5.635 4.469 2.425) 7.590 3.483 ( 0.809 4.345 2.002) 4.852 4.235 ( -0.365 -3.989 10.101) 10.866 5.148 ( 2.696 -1.827 5.105) 6.056 5.569 ( 0.420 -4.489 -5.924) 7.445 5.681 ( 1.694 -4.238 -0.827) 4.638 5.887 ( -0.258 7.056 -10.812) 12.914 6.228 ( -0.907 -3.108 -15.350) 15.687 6.548 ( 1.208 -0.603 5.296) 5.465 6.699 ( -5.106 -1.468 5.699) 7.792 6.786 ( 0.512 -2.882 -2.857) 4.091 6.818 ( 0.552 -1.167 1.376) 1.887 6.942 ( -1.737 -6.233 -2.253) 6.852 7.014 ( -3.194 5.956 8.555) 10.903 7.574 ( 4.168 6.001 6.235) 9.605 8.471 ( 0.768 -0.888 -3.635) 3.820 12.263 ( -4.492 -1.115 5.565) 7.238 12.574 ( 7.685 -5.995 -1.633) 9.883 13.930 ( -1.294 -1.257 2.833) 3.359 14.233 ( 1.236 -2.358 -0.080) 2.664 14.501 ( -1.210 2.543 -4.050) 4.933 14.609 ( -0.930 1.187 0.485) 1.584 14.832 ( 5.614 -9.591 -0.574) 11.128 15.484 ( -7.902 23.545 -1.531) 24.883 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 1.222 -1.222 -4.339) 4.671 1.603 ( 3.534 -3.534 -14.961) 15.774 1.720 ( 1.040 -1.040 -4.432) 4.670 1.981 ( -5.369 5.369 6.510) 10.002 2.256 ( 1.284 -1.284 9.247) 9.424 2.440 ( -1.049 1.049 3.216) 3.541 2.482 ( -3.262 3.262 -3.059) 5.535 2.811 ( -1.189 1.189 -0.249) 1.700 2.897 ( 1.356 -1.356 -0.664) 2.030 2.952 ( 1.107 -1.107 -5.674) 5.886 3.026 ( -1.358 1.358 -2.858) 3.443 3.149 ( -2.625 2.625 -1.536) 4.018 3.394 ( 0.924 -0.924 1.898) 2.305 3.537 ( -2.171 2.171 2.904) 4.226 4.196 ( -0.070 0.070 1.628) 1.631 5.178 ( 1.999 -1.999 9.947) 10.341 5.469 ( 15.483 -15.483 -2.649) 22.056 5.681 ( 1.930 -1.930 4.170) 4.984 5.947 ( -6.562 6.562 -20.777) 22.756 6.175 ( -1.259 1.259 -10.168) 10.322 6.561 ( 0.664 -0.664 5.347) 5.429 6.618 ( -1.389 1.389 8.020) 8.257 6.778 ( 2.048 -2.048 -3.047) 4.204 6.815 ( 0.108 -0.108 1.755) 1.762 6.857 ( 1.389 -1.389 -5.309) 5.660 7.044 ( -6.338 6.338 9.050) 12.737 7.688 ( -2.120 2.120 2.322) 3.792 8.466 ( 1.936 -1.936 -0.953) 2.899 12.205 ( -1.170 1.170 5.817) 6.047 12.591 ( 7.397 -7.397 -3.650) 11.080 13.899 ( -0.360 0.360 3.346) 3.384 14.231 ( 0.639 -0.639 -0.893) 1.270 14.488 ( -0.902 0.902 0.334) 1.318 14.653 ( -3.245 3.245 2.359) 5.160 14.778 ( 10.477 -10.477 -4.620) 15.520 15.641 ( -17.528 17.528 -2.270) 24.892 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.000 -6.913 -12.193) 14.017 1.158 ( 0.000 -9.425 -8.968) 13.009 1.642 ( 0.000 -2.749 -4.240) 5.053 2.095 ( 0.000 2.621 -9.412) 9.770 2.332 ( -0.000 -3.700 3.650) 5.197 2.395 ( -0.000 -5.702 8.140) 9.938 2.565 ( 0.000 -1.411 -6.108) 6.269 2.638 ( 0.000 -3.122 -4.631) 5.585 2.873 ( 0.000 0.229 -4.849) 4.855 2.929 ( -0.000 -0.686 2.569) 2.659 2.947 ( 0.000 3.832 -1.325) 4.055 3.233 ( 0.000 3.805 -4.099) 5.593 3.299 ( 0.000 1.606 -0.432) 1.663 3.785 ( 0.000 14.242 8.260) 16.464 4.538 ( -0.000 0.759 15.470) 15.489 4.963 ( -0.000 -8.518 2.468) 8.868 5.352 ( -0.000 -9.305 4.804) 10.472 5.462 ( 0.000 -11.332 -23.297) 25.907 5.761 ( -0.000 2.380 4.773) 5.334 5.966 ( 0.000 3.123 -11.081) 11.513 6.635 ( -0.000 -0.436 2.174) 2.218 6.641 ( 0.000 -2.508 -5.328) 5.889 6.727 ( -0.000 -3.230 0.273) 3.241 6.858 ( -0.000 -2.843 -1.503) 3.216 6.893 ( -0.000 1.517 5.894) 6.086 7.400 ( 0.000 9.996 1.702) 10.140 7.680 ( -0.000 -0.546 3.092) 3.140 8.450 ( -0.000 2.845 3.526) 4.531 12.344 ( -0.000 -4.119 2.893) 5.033 12.388 ( -0.000 -5.802 0.701) 5.844 14.041 ( 0.000 4.435 2.764) 5.226 14.179 ( -0.000 -1.235 0.973) 1.572 14.402 ( 0.000 -1.297 -4.178) 4.375 14.574 ( -0.000 -3.041 2.236) 3.774 14.766 ( -0.000 -0.723 1.004) 1.238 15.905 ( 0.000 20.814 -7.595) 22.157 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 1.336 -1.336 -12.491) 12.633 1.116 ( 7.361 -7.361 -14.009) 17.453 1.612 ( 0.745 -0.745 -1.860) 2.137 2.136 ( 2.747 -2.747 -22.695) 23.025 2.245 ( -1.443 1.443 8.789) 9.023 2.371 ( 4.585 -4.585 9.007) 11.098 2.511 ( -1.807 1.807 -4.443) 5.126 2.628 ( 3.074 -3.074 -4.661) 6.374 2.853 ( 0.215 -0.215 -1.111) 1.152 2.941 ( 3.853 -3.853 1.219) 5.584 3.010 ( -3.462 3.462 -5.219) 7.156 3.221 ( -3.639 3.639 -3.767) 6.378 3.356 ( 1.880 -1.880 -1.952) 3.298 3.953 ( -10.752 10.752 11.685) 19.177 4.473 ( -6.784 6.784 10.788) 14.436 5.021 ( 12.152 -12.152 15.005) 22.814 5.116 ( 3.565 -3.565 -4.943) 7.061 5.373 ( 11.441 -11.441 -15.744) 22.575 5.791 ( -2.223 2.223 3.383) 4.618 6.013 ( -0.959 0.959 -10.988) 11.071 6.613 ( -0.421 0.421 0.360) 0.696 6.618 ( 1.206 -1.206 -5.057) 5.337 6.695 ( 2.502 -2.502 0.687) 3.605 6.821 ( -2.072 2.072 -3.955) 4.923 6.909 ( -0.772 0.772 7.031) 7.115 7.493 ( -7.020 7.020 -0.827) 9.962 7.692 ( 2.018 -2.018 -3.226) 4.307 8.479 ( -0.555 0.555 9.268) 9.301 12.289 ( 1.818 -1.818 3.071) 4.005 12.333 ( 3.914 -3.914 -1.325) 5.692 14.066 ( -5.176 5.176 2.941) 7.889 14.216 ( -0.115 0.115 0.895) 0.910 14.404 ( 4.855 -4.855 -1.776) 7.091 14.508 ( 2.213 -2.213 3.948) 5.039 14.761 ( -1.222 1.222 -0.021) 1.728 16.121 ( -12.474 12.474 -7.576) 19.199 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 0.000 -16.591) 16.591 0.628 ( 0.000 0.000 -16.591) 16.591 1.440 ( 0.000 0.000 -36.679) 36.679 1.575 ( 0.000 0.000 -2.123) 2.123 2.422 ( -0.000 -0.000 4.562) 4.562 2.422 ( -0.000 -0.000 4.562) 4.562 2.500 ( -0.000 -0.000 1.687) 1.687 2.500 ( -0.000 -0.000 1.687) 1.687 2.816 ( 0.000 0.000 -1.994) 1.994 2.816 ( 0.000 0.000 -1.994) 1.994 3.001 ( 0.000 0.000 -5.517) 5.517 3.236 ( 0.000 0.000 -3.535) 3.535 3.236 ( 0.000 0.000 -3.535) 3.535 4.395 ( 0.000 0.000 -34.096) 34.096 4.496 ( -0.000 -0.000 10.539) 10.539 5.101 ( -0.000 -0.000 21.879) 21.879 5.101 ( -0.000 -0.000 21.879) 21.879 5.105 ( -0.000 -0.000 4.223) 4.223 5.849 ( 0.000 0.000 -8.621) 8.621 5.920 ( -0.000 -0.000 4.928) 4.928 6.488 ( 0.000 0.000 -7.088) 7.088 6.620 ( -0.000 -0.000 0.141) 0.141 6.620 ( -0.000 -0.000 0.141) 0.141 6.789 ( 0.000 0.000 -3.801) 3.801 7.042 ( -0.000 -0.000 4.773) 4.773 7.449 ( 0.000 0.000 -11.568) 11.568 7.449 ( 0.000 0.000 -11.568) 11.568 8.772 ( -0.000 -0.000 12.862) 12.862 12.240 ( 0.000 0.000 -0.534) 0.534 12.240 ( 0.000 0.000 -0.534) 0.534 14.225 ( -0.000 -0.000 2.142) 2.142 14.334 ( -0.000 -0.000 1.292) 1.292 14.334 ( -0.000 -0.000 1.292) 1.292 14.510 ( -0.000 -0.000 8.429) 8.429 14.758 ( 0.000 0.000 -1.933) 1.933 16.271 ( 0.000 0.000 -6.365) 6.365 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 1.618 1.618 -4.863) 5.375 1.394 ( -6.533 -6.533 3.147) 9.761 1.590 ( 0.412 0.412 -2.749) 2.810 1.599 ( 3.346 3.346 0.552) 4.764 2.215 ( -0.399 -0.399 -4.265) 4.302 2.320 ( -1.104 -1.104 3.462) 3.798 2.336 ( -1.330 -1.330 -12.226) 12.370 2.618 ( -3.224 -3.224 11.861) 12.706 2.997 ( 0.291 0.291 0.341) 0.535 3.003 ( 0.583 0.583 0.773) 1.130 3.182 ( 2.720 2.720 -4.652) 6.036 3.285 ( 1.527 1.527 3.827) 4.394 3.539 ( 1.608 1.608 0.011) 2.274 3.568 ( 0.951 0.951 1.272) 1.852 4.361 ( -5.238 -5.238 -22.408) 23.600 4.763 ( 4.419 4.419 26.938) 27.654 5.222 ( -0.212 -0.212 -24.822) 24.824 5.802 ( -6.221 -6.221 28.133) 29.477 5.841 ( 0.113 0.113 -5.372) 5.374 5.955 ( 0.223 0.223 7.029) 7.036 6.677 ( 0.669 0.669 -8.286) 8.340 6.769 ( 6.030 6.030 -16.592) 18.655 6.818 ( -0.022 -0.022 5.803) 5.803 6.888 ( -0.281 -0.281 -3.200) 3.225 6.909 ( -0.798 -0.798 2.072) 2.359 7.151 ( -0.835 -0.835 12.100) 12.157 7.970 ( -2.718 -2.718 -17.205) 17.629 8.236 ( 1.290 1.290 14.976) 15.086 12.395 ( 0.460 0.460 -17.422) 17.434 12.767 ( 0.804 0.804 21.353) 21.384 14.177 ( -0.163 -0.163 0.345) 0.415 14.215 ( -2.467 -2.467 1.120) 3.665 14.366 ( 1.973 1.973 -0.889) 2.928 14.410 ( -1.469 -1.469 -0.612) 2.165 14.807 ( 2.059 2.059 -21.292) 21.490 15.199 ( -0.653 -0.653 15.813) 15.840 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 9.813 0.000) 9.813 1.387 ( 0.000 14.845 0.000) 14.845 1.662 ( 0.000 10.070 0.000) 10.070 1.979 ( -0.000 -10.313 -0.000) 10.313 2.310 ( 0.000 17.423 0.000) 17.423 2.411 ( -0.000 -7.774 -0.000) 7.774 2.617 ( -0.000 -1.733 -0.000) 1.733 2.782 ( 0.000 5.417 0.000) 5.417 2.818 ( -0.000 -1.641 -0.000) 1.641 2.920 ( -0.000 -1.578 -0.000) 1.578 2.955 ( 0.000 4.913 0.000) 4.913 3.196 ( -0.000 -6.601 -0.000) 6.601 3.289 ( -0.000 -8.122 -0.000) 8.122 3.332 ( 0.000 3.140 0.000) 3.140 4.455 ( -0.000 -16.235 -0.000) 16.235 4.906 ( 0.000 14.470 0.000) 14.470 5.509 ( 0.000 9.253 0.000) 9.253 5.541 ( -0.000 -0.797 -0.000) 0.797 5.925 ( 0.000 5.248 0.000) 5.248 6.345 ( 0.000 4.062 0.000) 4.062 6.413 ( 0.000 6.780 0.000) 6.780 6.770 ( 0.000 1.337 0.000) 1.337 6.833 ( -0.000 -4.948 -0.000) 4.948 6.837 ( 0.000 1.912 0.000) 1.912 7.038 ( -0.000 -3.574 -0.000) 3.574 7.124 ( 0.000 4.656 0.000) 4.656 7.695 ( -0.000 -27.558 -0.000) 27.558 8.528 ( 0.000 1.251 0.000) 1.251 12.290 ( 0.000 0.740 0.000) 0.740 12.616 ( -0.000 -0.621 -0.000) 0.621 14.031 ( -0.000 -5.107 -0.000) 5.107 14.322 ( 0.000 7.368 0.000) 7.368 14.391 ( -0.000 -5.746 -0.000) 5.746 14.675 ( 0.000 18.600 0.000) 18.600 14.726 ( -0.000 -1.302 -0.000) 1.302 15.105 ( -0.000 -8.239 -0.000) 8.239 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 2.572 3.532 -0.000) 4.369 1.598 ( -3.452 12.206 -0.000) 12.685 1.769 ( -2.811 -7.291 0.000) 7.815 1.868 ( -2.588 13.239 -0.000) 13.489 2.186 ( -4.453 -8.498 0.000) 9.595 2.377 ( -3.156 -3.665 0.000) 4.837 2.642 ( -6.747 6.334 -0.000) 9.254 2.838 ( 1.477 -0.891 0.000) 1.725 2.882 ( 2.311 2.989 -0.000) 3.778 2.903 ( 1.245 0.053 -0.000) 1.247 3.040 ( 0.607 7.938 -0.000) 7.962 3.126 ( -2.112 -6.223 0.000) 6.572 3.243 ( 8.777 -2.609 0.000) 9.156 3.424 ( 3.465 2.075 -0.000) 4.039 4.251 ( 4.978 -9.661 0.000) 10.868 5.048 ( -5.738 5.637 -0.000) 8.044 5.561 ( 1.489 1.822 -0.000) 2.353 5.717 ( -1.144 14.256 -0.000) 14.302 5.927 ( -1.601 -1.337 0.000) 2.086 6.414 ( -9.911 5.252 -0.000) 11.216 6.417 ( -0.124 3.444 -0.000) 3.446 6.759 ( 5.110 -10.841 0.000) 11.985 6.791 ( -1.060 1.249 -0.000) 1.638 6.882 ( 1.363 1.166 -0.000) 1.794 6.945 ( -0.254 -6.777 0.000) 6.782 7.186 ( -2.119 -19.176 0.000) 19.293 7.334 ( 6.242 8.389 -0.000) 10.457 8.539 ( 0.209 -0.471 0.000) 0.515 12.211 ( -6.253 0.158 -0.000) 6.255 12.697 ( 11.142 -4.872 0.000) 12.161 13.948 ( -0.254 -3.836 0.000) 3.844 14.293 ( 0.204 -3.914 0.000) 3.919 14.454 ( -0.922 7.009 -0.000) 7.069 14.618 ( -5.792 -2.611 0.000) 6.353 15.029 ( 8.519 -8.963 0.000) 12.365 15.029 ( -6.412 23.617 -0.000) 24.472 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -1.618 -4.786 0.000) 5.053 1.743 ( 3.364 2.830 -0.000) 4.396 1.744 ( -5.081 11.009 -0.000) 12.125 1.973 ( -2.108 -7.244 0.000) 7.544 1.982 ( -7.926 8.037 -0.000) 11.288 2.329 ( 1.003 3.001 -0.000) 3.164 2.518 ( -7.636 -1.206 0.000) 7.730 2.812 ( 0.408 -1.821 0.000) 1.866 2.937 ( 1.111 -1.432 0.000) 1.812 3.009 ( 2.865 2.716 -0.000) 3.948 3.021 ( -2.271 0.775 -0.000) 2.400 3.123 ( -1.077 0.769 -0.000) 1.324 3.371 ( 5.130 0.228 -0.000) 5.135 3.507 ( 2.519 0.002 -0.000) 2.519 4.251 ( 6.689 -4.422 0.000) 8.018 4.993 ( -9.754 6.852 -0.000) 11.920 5.616 ( 1.176 0.654 -0.000) 1.346 5.896 ( 14.954 -14.423 0.000) 20.776 5.963 ( -4.596 14.776 -0.000) 15.474 6.305 ( -6.608 0.971 -0.000) 6.679 6.460 ( -1.366 1.474 -0.000) 2.010 6.492 ( -5.386 -8.639 0.000) 10.181 6.787 ( -1.905 1.682 -0.000) 2.541 6.854 ( 1.817 -3.110 0.000) 3.602 6.909 ( -0.295 0.807 -0.000) 0.859 7.011 ( 5.055 -7.307 0.000) 8.885 7.561 ( 0.290 6.895 -0.000) 6.901 8.525 ( 1.217 -1.948 0.000) 2.297 12.123 ( -3.462 0.864 -0.000) 3.568 12.788 ( 10.991 -8.277 0.000) 13.759 13.881 ( 0.247 -2.576 0.000) 2.588 14.259 ( 0.780 -1.196 0.000) 1.428 14.490 ( -3.462 -0.447 0.000) 3.491 14.537 ( -2.939 5.322 -0.000) 6.080 15.034 ( 10.949 -10.590 0.000) 15.232 15.272 ( -15.010 22.130 -0.000) 26.740 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -0.000 -0.315 0.126) 0.339 1.449 ( 0.000 -5.243 -12.778) 13.812 1.905 ( 0.000 -9.504 -9.777) 13.636 1.924 ( -0.000 8.300 6.067) 10.281 2.247 ( -0.000 6.511 8.253) 10.512 2.381 ( -0.000 -7.623 7.185) 10.475 2.731 ( 0.000 -1.738 -6.319) 6.553 2.834 ( 0.000 -0.368 -6.734) 6.744 2.880 ( 0.000 3.829 0.208) 3.835 2.882 ( -0.000 -0.036 1.029) 1.030 2.981 ( 0.000 -1.296 -5.674) 5.820 3.184 ( 0.000 6.443 -1.608) 6.641 3.209 ( -0.000 4.103 3.239) 5.228 3.476 ( 0.000 5.998 3.345) 6.868 4.239 ( -0.000 -3.833 15.910) 16.366 5.115 ( -0.000 -3.964 0.157) 3.967 5.570 ( -0.000 -7.073 -4.249) 8.251 5.667 ( -0.000 -7.078 1.377) 7.210 5.885 ( 0.000 9.768 -12.866) 16.154 6.225 ( 0.000 -3.736 -18.523) 18.896 6.539 ( -0.000 0.773 5.717) 5.769 6.769 ( -0.000 -2.132 0.447) 2.179 6.782 ( 0.000 -4.552 -3.025) 5.465 6.799 ( -0.000 -0.982 4.588) 4.692 6.969 ( -0.000 -6.982 -0.670) 7.014 7.055 ( -0.000 9.566 10.330) 14.079 7.518 ( -0.000 6.959 6.455) 9.492 8.464 ( 0.000 -1.191 -3.778) 3.961 12.330 ( -0.000 -1.677 3.911) 4.255 12.477 ( -0.000 -5.562 1.054) 5.661 13.950 ( -0.000 0.310 2.127) 2.150 14.215 ( -0.000 -3.445 0.316) 3.459 14.510 ( 0.000 3.393 -6.777) 7.579 14.617 ( -0.000 -2.890 -0.713) 2.977 14.780 ( -0.000 -7.086 3.379) 7.851 15.561 ( 0.000 24.767 -2.118) 24.858 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -4.471 -4.019 -5.836) 8.378 1.477 ( 8.332 -3.473 -11.625) 14.718 1.730 ( -0.975 -6.196 -5.932) 8.633 2.032 ( -0.717 4.371 8.332) 9.436 2.242 ( 0.277 -5.780 8.403) 10.203 2.402 ( 2.107 6.547 -2.046) 7.175 2.604 ( -6.695 -1.740 -5.216) 8.663 2.828 ( 0.142 -0.687 -5.415) 5.461 2.883 ( 0.161 -1.631 -0.266) 1.661 2.916 ( 2.073 -0.157 -0.948) 2.285 3.039 ( 0.157 4.087 -5.013) 6.470 3.213 ( -4.039 4.053 -2.019) 6.067 3.358 ( 2.775 2.596 1.001) 3.930 3.585 ( -2.616 6.479 7.012) 9.899 4.213 ( -1.060 1.266 8.864) 9.017 5.070 ( 9.055 -7.160 2.160) 11.744 5.250 ( 4.554 -21.191 5.897) 22.463 5.686 ( -0.958 2.931 2.410) 3.913 5.971 ( 2.154 -2.618 -23.067) 23.315 6.190 ( 0.340 1.323 -11.406) 11.487 6.567 ( -0.922 2.065 4.170) 4.744 6.667 ( -3.391 -1.717 4.699) 6.044 6.741 ( 1.479 -1.720 -2.609) 3.458 6.800 ( 1.392 -1.245 3.083) 3.605 6.874 ( -2.016 -0.918 -3.261) 3.942 7.191 ( -8.430 12.040 9.465) 17.482 7.689 ( 2.005 5.369 0.483) 5.752 8.426 ( 1.908 -3.863 0.805) 4.383 12.243 ( -2.930 -0.797 3.834) 4.891 12.457 ( 6.573 -6.152 -1.098) 9.069 13.940 ( -3.664 2.409 2.289) 4.946 14.208 ( 2.154 -0.391 -0.120) 2.193 14.497 ( 0.198 -2.005 -0.327) 2.041 14.593 ( 6.495 -6.925 -2.699) 9.870 14.715 ( -1.701 0.472 2.204) 2.823 15.909 ( -10.211 20.476 -3.354) 23.125 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 -5.305 -14.292) 15.244 0.996 ( 0.000 -6.771 -13.609) 15.200 1.606 ( 0.000 -1.178 -1.202) 1.683 2.104 ( 0.000 -0.879 -26.755) 26.770 2.283 ( -0.000 -1.584 9.545) 9.676 2.302 ( -0.000 -3.680 9.508) 10.195 2.548 ( 0.000 -0.565 -5.015) 5.047 2.577 ( 0.000 -3.102 -4.386) 5.372 2.860 ( 0.000 -0.694 -1.845) 1.972 2.887 ( -0.000 -2.941 -0.223) 2.950 3.045 ( 0.000 5.104 -4.833) 7.029 3.284 ( 0.000 1.770 -3.897) 4.280 3.310 ( 0.000 -0.374 -2.455) 2.484 4.067 ( -0.000 14.852 13.130) 19.824 4.604 ( -0.000 5.622 15.442) 16.433 4.809 ( -0.000 -8.361 12.443) 14.991 5.136 ( -0.000 -10.869 8.647) 13.889 5.222 ( 0.000 -12.536 -28.515) 31.150 5.816 ( -0.000 2.891 3.226) 4.332 6.020 ( 0.000 2.163 -11.516) 11.717 6.607 ( 0.000 -1.061 -4.825) 4.941 6.624 ( -0.000 -0.615 0.579) 0.845 6.661 ( -0.000 -3.373 -0.250) 3.382 6.846 ( 0.000 0.852 -3.412) 3.516 6.917 ( -0.000 0.924 7.362) 7.420 7.572 ( 0.000 7.315 -5.263) 9.011 7.661 ( 0.000 -1.253 -5.221) 5.369 8.482 ( -0.000 0.712 12.683) 12.703 12.276 ( -0.000 -2.759 0.640) 2.832 12.289 ( -0.000 -4.099 0.179) 4.103 14.165 ( 0.000 8.181 3.046) 8.730 14.179 ( -0.000 0.925 1.133) 1.463 14.351 ( -0.000 -3.281 -0.468) 3.314 14.484 ( -0.000 -6.432 4.484) 7.841 14.774 ( 0.000 0.966 -0.439) 1.061 16.245 ( 0.000 13.925 -6.915) 15.547 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 5.536 0.000) 5.536 1.631 ( 0.000 10.838 0.000) 10.838 1.799 ( -0.000 -8.771 -0.000) 8.771 1.891 ( 0.000 13.802 0.000) 13.802 2.232 ( -0.000 -10.689 -0.000) 10.689 2.409 ( -0.000 -4.210 -0.000) 4.210 2.722 ( 0.000 9.245 0.000) 9.245 2.824 ( 0.000 1.854 0.000) 1.854 2.859 ( 0.000 3.068 0.000) 3.068 2.887 ( -0.000 -1.564 -0.000) 1.564 3.071 ( 0.000 6.868 0.000) 6.868 3.108 ( -0.000 -1.834 -0.000) 1.834 3.147 ( -0.000 -6.494 -0.000) 6.494 3.388 ( 0.000 2.762 0.000) 2.762 4.202 ( -0.000 -10.210 -0.000) 10.210 5.091 ( 0.000 5.066 0.000) 5.066 5.547 ( 0.000 1.511 0.000) 1.511 5.734 ( 0.000 14.212 0.000) 14.212 5.951 ( -0.000 -4.660 -0.000) 4.660 6.418 ( 0.000 3.641 0.000) 3.641 6.550 ( 0.000 7.565 0.000) 7.565 6.698 ( -0.000 -9.156 -0.000) 9.156 6.782 ( -0.000 -0.069 -0.000) 0.069 6.868 ( 0.000 1.698 0.000) 1.698 6.948 ( -0.000 -6.427 -0.000) 6.427 7.211 ( -0.000 -20.925 -0.000) 20.925 7.258 ( 0.000 9.339 0.000) 9.339 8.537 ( -0.000 -0.534 -0.000) 0.534 12.297 ( 0.000 0.010 0.000) 0.010 12.564 ( -0.000 -4.400 -0.000) 4.400 13.953 ( -0.000 -2.904 -0.000) 2.904 14.290 ( -0.000 -4.818 -0.000) 4.818 14.463 ( 0.000 7.335 0.000) 7.335 14.689 ( -0.000 -2.695 -0.000) 2.695 14.930 ( -0.000 -10.190 -0.000) 10.190 15.092 ( 0.000 24.790 0.000) 24.790 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -2.588 -2.227 0.000) 3.414 1.674 ( 3.212 -3.180 0.000) 4.520 1.794 ( -0.979 8.560 -0.000) 8.615 2.009 ( -1.364 -10.169 0.000) 10.260 2.110 ( -5.187 10.298 -0.000) 11.531 2.304 ( 1.251 -2.085 0.000) 2.432 2.684 ( -9.076 -0.477 0.000) 9.089 2.822 ( -1.590 -0.307 0.000) 1.619 2.911 ( 1.849 -0.432 0.000) 1.899 2.957 ( 2.839 3.417 -0.000) 4.443 3.055 ( -1.228 -0.394 0.000) 1.290 3.145 ( -1.065 3.920 -0.000) 4.062 3.264 ( 5.593 4.216 -0.000) 7.004 3.461 ( 2.028 1.990 -0.000) 2.841 4.131 ( 5.422 -3.201 0.000) 6.297 5.098 ( -2.303 -0.124 0.000) 2.307 5.601 ( 0.482 2.764 -0.000) 2.805 5.710 ( 5.206 -22.408 0.000) 23.004 6.013 ( -0.841 15.938 -0.000) 15.960 6.473 ( -0.164 1.498 -0.000) 1.507 6.507 ( -12.825 4.065 -0.000) 13.454 6.525 ( 1.188 -10.740 0.000) 10.805 6.798 ( 0.869 -0.451 0.000) 0.979 6.820 ( 1.269 -4.722 0.000) 4.890 6.923 ( -1.124 4.133 -0.000) 4.283 6.972 ( -0.165 -5.927 0.000) 5.929 7.514 ( 4.229 9.971 -0.000) 10.831 8.506 ( 0.658 -3.078 0.000) 3.148 12.209 ( -5.502 -0.269 0.000) 5.509 12.588 ( 9.786 -6.330 0.000) 11.654 13.902 ( -2.041 -0.896 0.000) 2.229 14.235 ( 1.693 -2.215 0.000) 2.788 14.562 ( -4.133 -3.222 0.000) 5.241 14.580 ( -1.536 6.166 -0.000) 6.354 14.839 ( 9.088 -10.769 0.000) 14.091 15.498 ( -8.497 24.986 -0.000) 26.391 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.279 -0.279 0.000) 0.394 1.782 ( 1.160 -1.160 0.000) 1.641 1.820 ( 6.652 -6.652 0.000) 9.407 1.898 ( -4.631 4.631 -0.000) 6.549 2.072 ( -2.699 2.699 -0.000) 3.816 2.425 ( -3.857 3.857 -0.000) 5.455 2.513 ( -3.577 3.577 -0.000) 5.058 2.801 ( -0.666 0.666 -0.000) 0.942 2.904 ( 1.443 -1.443 0.000) 2.040 3.026 ( 0.962 -0.962 0.000) 1.361 3.062 ( -2.456 2.456 -0.000) 3.473 3.162 ( -3.401 3.401 -0.000) 4.809 3.370 ( 0.673 -0.673 0.000) 0.952 3.504 ( 0.117 -0.117 0.000) 0.165 4.188 ( 2.912 -2.912 0.000) 4.118 5.066 ( -1.143 1.143 -0.000) 1.617 5.499 ( 22.194 -22.194 0.000) 31.387 5.636 ( -1.406 1.406 -0.000) 1.989 6.268 ( -13.915 13.915 -0.000) 19.678 6.310 ( -2.136 2.136 -0.000) 3.021 6.400 ( 3.884 -3.884 0.000) 5.492 6.501 ( -1.639 1.639 -0.000) 2.318 6.800 ( 0.356 -0.356 0.000) 0.503 6.808 ( 2.181 -2.181 0.000) 3.085 6.911 ( 2.508 -2.508 0.000) 3.547 6.952 ( -4.175 4.175 -0.000) 5.904 7.669 ( -3.779 3.779 -0.000) 5.344 8.474 ( 3.176 -3.176 0.000) 4.491 12.149 ( -2.089 2.089 -0.000) 2.954 12.626 ( 8.717 -8.717 0.000) 12.328 13.866 ( -1.058 1.058 -0.000) 1.496 14.241 ( 0.990 -0.990 0.000) 1.400 14.488 ( -0.254 0.254 -0.000) 0.359 14.625 ( -3.914 3.914 -0.000) 5.536 14.822 ( 11.320 -11.320 0.000) 16.008 15.662 ( -18.384 18.384 -0.000) 26.000 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.000 -3.406 -4.237) 5.436 1.340 ( 0.000 -6.100 -12.325) 13.752 1.740 ( 0.000 -7.579 -5.995) 9.663 2.035 ( -0.000 3.692 9.385) 10.085 2.240 ( -0.000 -6.988 7.754) 10.438 2.381 ( 0.000 7.361 -4.027) 8.390 2.688 ( 0.000 -2.236 -6.417) 6.796 2.807 ( 0.000 -2.422 -10.912) 11.178 2.887 ( -0.000 0.089 1.783) 1.785 2.892 ( -0.000 -1.435 1.406) 2.009 3.034 ( 0.000 5.510 -5.941) 8.103 3.289 ( 0.000 4.468 -1.931) 4.867 3.295 ( 0.000 4.117 0.688) 4.174 3.615 ( -0.000 8.749 8.908) 12.485 4.223 ( -0.000 1.855 14.928) 15.043 4.967 ( -0.000 -13.630 -2.884) 13.931 5.221 ( -0.000 -18.805 8.421) 20.604 5.697 ( 0.000 4.090 2.172) 4.631 5.939 ( 0.000 -6.006 -24.068) 24.806 6.181 ( 0.000 2.300 -11.102) 11.337 6.577 ( -0.000 2.353 4.132) 4.755 6.709 ( -0.000 -3.409 -1.015) 3.557 6.730 ( 0.000 -2.037 -1.560) 2.566 6.777 ( -0.000 -1.194 6.081) 6.197 6.898 ( 0.000 -1.132 -2.209) 2.482 7.295 ( 0.000 15.256 8.401) 17.416 7.652 ( 0.000 6.401 0.527) 6.423 8.406 ( -0.000 -4.958 1.203) 5.102 12.295 ( -0.000 -1.888 2.059) 2.794 12.370 ( -0.000 -5.406 0.900) 5.480 13.995 ( 0.000 4.415 1.962) 4.832 14.170 ( -0.000 -1.274 0.174) 1.285 14.482 ( 0.000 -5.829 -4.093) 7.123 14.541 ( -0.000 -5.174 1.233) 5.319 14.732 ( -0.000 1.607 2.331) 2.832 16.008 ( 0.000 21.605 -3.578) 21.899 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -1.009 1.009 -8.385) 8.506 1.367 ( 7.687 -7.687 -11.895) 16.115 1.649 ( 2.329 -2.329 -2.373) 4.059 2.078 ( -0.741 0.741 8.357) 8.422 2.154 ( 3.063 -3.063 9.329) 10.286 2.501 ( -2.835 2.835 -11.397) 12.081 2.601 ( -2.300 2.300 -4.567) 5.607 2.793 ( 2.926 -2.926 -11.375) 12.104 2.864 ( 0.304 -0.304 0.006) 0.430 2.902 ( 1.398 -1.398 2.023) 2.829 3.107 ( -2.606 2.606 -4.276) 5.645 3.287 ( -3.760 3.760 -3.139) 6.175 3.380 ( 0.247 -0.247 -0.748) 0.826 3.719 ( -7.100 7.100 12.051) 15.686 4.259 ( -2.733 2.733 10.169) 10.879 4.774 ( 17.720 -17.720 10.402) 27.133 5.048 ( 3.645 -3.645 4.550) 6.875 5.744 ( -2.767 2.767 1.568) 4.216 5.850 ( 7.010 -7.010 -25.128) 27.013 6.233 ( -1.674 1.674 -12.003) 12.234 6.600 ( -1.041 1.041 1.110) 1.843 6.646 ( 0.339 -0.339 3.130) 3.166 6.710 ( 1.399 -1.399 -2.312) 3.043 6.774 ( 1.347 -1.347 6.260) 6.544 6.887 ( -1.337 1.337 -2.722) 3.314 7.438 ( -12.859 12.859 5.961) 19.137 7.756 ( -1.233 1.233 -2.898) 3.382 8.336 ( 4.976 -4.976 5.301) 8.810 12.240 ( -0.622 0.622 1.979) 2.166 12.350 ( 4.928 -4.928 -0.589) 6.995 14.017 ( -5.461 5.461 2.050) 7.990 14.206 ( 0.577 -0.577 0.295) 0.867 14.433 ( 7.016 -7.016 -1.150) 9.988 14.453 ( 2.947 -2.947 1.866) 4.567 14.755 ( -2.039 2.039 0.513) 2.930 16.224 ( -12.057 12.057 -3.594) 17.426 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.000 0.000 -15.356) 15.356 0.928 ( 0.000 0.000 -15.356) 15.356 1.595 ( 0.000 0.000 -0.216) 0.216 2.092 ( 0.000 0.000 -32.828) 32.828 2.266 ( -0.000 -0.000 9.943) 9.943 2.266 ( -0.000 -0.000 9.943) 9.943 2.542 ( 0.000 0.000 -4.558) 4.558 2.542 ( 0.000 0.000 -4.558) 4.558 2.854 ( 0.000 0.000 -1.558) 1.558 2.854 ( 0.000 0.000 -1.558) 1.558 3.101 ( 0.000 0.000 -4.827) 4.827 3.301 ( 0.000 0.000 -3.498) 3.498 3.301 ( 0.000 0.000 -3.498) 3.498 4.255 ( -0.000 -0.000 15.042) 15.042 4.686 ( -0.000 -0.000 21.687) 21.687 4.686 ( -0.000 -0.000 21.687) 21.687 5.027 ( -0.000 -0.000 3.910) 3.910 5.073 ( 0.000 0.000 -36.656) 36.656 5.848 ( -0.000 -0.000 2.886) 2.886 6.041 ( 0.000 0.000 -11.748) 11.748 6.605 ( 0.000 0.000 -5.255) 5.255 6.617 ( -0.000 -0.000 0.134) 0.134 6.617 ( -0.000 -0.000 0.134) 0.134 6.859 ( 0.000 0.000 -3.484) 3.484 6.926 ( -0.000 -0.000 7.759) 7.759 7.646 ( 0.000 0.000 -9.108) 9.108 7.646 ( 0.000 0.000 -9.108) 9.108 8.487 ( -0.000 -0.000 17.177) 17.177 12.248 ( 0.000 0.000 -0.298) 0.298 12.248 ( 0.000 0.000 -0.298) 0.298 14.195 ( -0.000 -0.000 1.068) 1.068 14.311 ( -0.000 -0.000 1.147) 1.147 14.311 ( -0.000 -0.000 1.147) 1.147 14.357 ( -0.000 -0.000 7.560) 7.560 14.785 ( 0.000 0.000 -0.971) 0.971 16.385 ( 0.000 0.000 -5.464) 5.464 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.000 1.325 0.000) 1.325 1.641 ( -0.000 -8.149 -0.000) 8.149 1.801 ( 0.000 7.328 0.000) 7.328 2.021 ( -0.000 -11.305 -0.000) 11.305 2.162 ( 0.000 14.396 0.000) 14.396 2.290 ( -0.000 -7.358 -0.000) 7.358 2.804 ( -0.000 -0.451 -0.000) 0.451 2.864 ( 0.000 1.500 0.000) 1.500 2.868 ( -0.000 -0.468 -0.000) 0.468 2.908 ( 0.000 2.177 0.000) 2.177 3.067 ( -0.000 -1.261 -0.000) 1.261 3.158 ( 0.000 6.340 0.000) 6.340 3.199 ( 0.000 6.367 0.000) 6.367 3.440 ( 0.000 3.015 0.000) 3.015 4.075 ( -0.000 -3.337 -0.000) 3.337 5.115 ( -0.000 -1.781 -0.000) 1.781 5.597 ( 0.000 3.624 0.000) 3.624 5.668 ( -0.000 -25.453 -0.000) 25.453 6.017 ( 0.000 14.795 0.000) 14.795 6.469 ( -0.000 -2.626 -0.000) 2.626 6.507 ( -0.000 -6.464 -0.000) 6.464 6.675 ( 0.000 4.248 0.000) 4.248 6.764 ( -0.000 -1.935 -0.000) 1.935 6.810 ( -0.000 -5.564 -0.000) 5.564 6.940 ( 0.000 7.715 0.000) 7.715 6.979 ( -0.000 -5.695 -0.000) 5.695 7.456 ( 0.000 10.929 0.000) 10.929 8.500 ( -0.000 -3.512 -0.000) 3.512 12.291 ( -0.000 -0.673 -0.000) 0.673 12.465 ( -0.000 -5.667 -0.000) 5.667 13.929 ( 0.000 0.514 0.000) 0.514 14.213 ( -0.000 -3.281 -0.000) 3.281 14.594 ( 0.000 6.455 0.000) 6.455 14.624 ( -0.000 -4.196 -0.000) 4.196 14.728 ( -0.000 -10.881 -0.000) 10.881 15.580 ( 0.000 26.030 0.000) 26.030 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -4.745 -2.325 0.000) 5.284 1.618 ( 9.864 -3.691 0.000) 10.532 1.813 ( -0.387 -9.786 0.000) 9.793 1.923 ( 0.673 5.082 -0.000) 5.126 2.124 ( -2.548 -4.840 0.000) 5.470 2.428 ( 0.864 11.308 -0.000) 11.341 2.662 ( -8.671 -1.461 0.000) 8.794 2.829 ( -1.997 0.829 -0.000) 2.162 2.884 ( 0.833 -1.681 0.000) 1.876 2.986 ( 3.063 -0.074 0.000) 3.063 3.095 ( -0.869 3.281 -0.000) 3.394 3.232 ( -3.629 5.098 -0.000) 6.258 3.344 ( 1.969 3.510 -0.000) 4.024 3.507 ( -0.396 3.056 -0.000) 3.081 4.120 ( 4.233 1.545 -0.000) 4.506 5.062 ( 0.827 -3.071 0.000) 3.180 5.176 ( 10.821 -30.544 0.000) 32.404 5.664 ( -1.291 3.710 -0.000) 3.928 6.276 ( 1.411 10.783 -0.000) 10.875 6.308 ( 4.936 -10.721 0.000) 11.803 6.525 ( -0.872 1.948 -0.000) 2.135 6.554 ( -11.178 1.040 -0.000) 11.227 6.768 ( 1.673 -1.799 0.000) 2.457 6.774 ( 2.454 -2.130 0.000) 3.250 6.908 ( -1.059 -1.065 0.000) 1.502 7.076 ( -8.444 12.424 -0.000) 15.022 7.686 ( 1.833 7.723 -0.000) 7.938 8.419 ( 2.286 -6.128 0.000) 6.540 12.206 ( -3.982 0.158 -0.000) 3.985 12.467 ( 7.871 -6.334 0.000) 10.102 13.918 ( -4.056 2.592 -0.000) 4.814 14.210 ( 2.533 -0.532 0.000) 2.588 14.498 ( -0.902 -3.434 0.000) 3.550 14.631 ( 8.182 -10.948 0.000) 13.668 14.682 ( -2.059 4.571 -0.000) 5.014 15.940 ( -10.467 20.898 -0.000) 23.373 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.000 -3.132 -9.077) 9.603 1.233 ( 0.000 -4.747 -11.485) 12.428 1.629 ( -0.000 -3.991 -1.604) 4.302 2.077 ( -0.000 1.140 9.200) 9.270 2.129 ( -0.000 -4.351 8.273) 9.347 2.518 ( 0.000 7.017 -12.237) 14.106 2.655 ( 0.000 -1.244 -5.805) 5.937 2.743 ( 0.000 -4.362 -14.160) 14.817 2.870 ( -0.000 -0.777 0.814) 1.125 2.877 ( -0.000 -1.062 1.274) 1.659 3.131 ( 0.000 4.127 -3.841) 5.638 3.350 ( 0.000 1.996 -2.932) 3.547 3.352 ( 0.000 1.828 -2.053) 2.749 3.803 ( -0.000 10.818 13.968) 17.667 4.286 ( -0.000 3.873 14.762) 15.262 4.589 ( -0.000 -21.378 9.913) 23.565 5.016 ( -0.000 -5.334 4.180) 6.777 5.774 ( 0.000 3.484 1.430) 3.766 5.775 ( 0.000 -8.382 -25.817) 27.144 6.247 ( 0.000 2.981 -12.267) 12.624 6.608 ( -0.000 0.902 1.336) 1.612 6.646 ( -0.000 -2.888 -0.210) 2.895 6.696 ( 0.000 -1.508 -2.512) 2.930 6.759 ( -0.000 -0.612 9.027) 9.048 6.902 ( 0.000 0.846 -2.247) 2.401 7.595 ( 0.000 15.223 2.697) 15.460 7.746 ( 0.000 3.412 -3.397) 4.814 8.279 ( -0.000 -8.089 7.728) 11.188 12.264 ( -0.000 -1.259 0.537) 1.369 12.284 ( -0.000 -3.373 0.272) 3.384 14.110 ( 0.000 7.476 2.402) 7.852 14.166 ( 0.000 0.836 0.288) 0.884 14.361 ( -0.000 -5.887 -0.524) 5.910 14.423 ( -0.000 -7.236 2.084) 7.530 14.775 ( 0.000 2.034 0.214) 2.045 16.342 ( 0.000 12.791 -3.424) 13.242 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -0.000 -0.846 -0.000) 0.846 1.488 ( -0.000 -7.877 -0.000) 7.877 1.816 ( -0.000 -10.106 -0.000) 10.106 1.912 ( 0.000 4.530 0.000) 4.530 2.150 ( -0.000 -7.078 -0.000) 7.078 2.419 ( 0.000 12.465 0.000) 12.465 2.765 ( -0.000 -2.575 -0.000) 2.575 2.863 ( -0.000 -0.270 -0.000) 0.270 2.865 ( -0.000 -0.877 -0.000) 0.877 2.938 ( 0.000 0.861 0.000) 0.861 3.101 ( 0.000 3.781 0.000) 3.781 3.285 ( 0.000 6.171 0.000) 6.171 3.307 ( 0.000 4.925 0.000) 4.925 3.513 ( 0.000 4.979 0.000) 4.979 4.068 ( 0.000 2.248 0.000) 2.248 5.052 ( -0.000 -4.215 -0.000) 4.215 5.081 ( -0.000 -33.660 -0.000) 33.660 5.677 ( 0.000 4.685 0.000) 4.685 6.254 ( -0.000 -12.419 -0.000) 12.419 6.260 ( 0.000 10.484 0.000) 10.484 6.533 ( 0.000 2.062 0.000) 2.062 6.694 ( -0.000 -1.332 -0.000) 1.332 6.712 ( -0.000 -3.419 -0.000) 3.419 6.752 ( -0.000 -1.827 -0.000) 1.827 6.921 ( -0.000 -0.956 -0.000) 0.956 7.186 ( 0.000 17.300 0.000) 17.300 7.648 ( 0.000 8.862 0.000) 8.862 8.397 ( -0.000 -7.605 -0.000) 7.605 12.275 ( -0.000 -0.949 -0.000) 0.949 12.361 ( -0.000 -5.108 -0.000) 5.108 13.975 ( 0.000 4.323 0.000) 4.323 14.169 ( -0.000 -1.308 -0.000) 1.308 14.529 ( -0.000 -9.507 -0.000) 9.507 14.529 ( -0.000 -6.227 -0.000) 6.227 14.702 ( 0.000 4.806 0.000) 4.806 16.041 ( 0.000 21.841 0.000) 21.841 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -2.179 2.179 -0.000) 3.082 1.498 ( 8.792 -8.792 0.000) 12.434 1.684 ( 3.562 -3.562 0.000) 5.037 1.983 ( -0.809 0.809 -0.000) 1.144 2.046 ( 2.186 -2.186 0.000) 3.091 2.611 ( -4.644 4.644 -0.000) 6.568 2.651 ( -2.950 2.950 -0.000) 4.172 2.845 ( -0.631 0.631 -0.000) 0.892 2.860 ( 0.802 -0.802 0.000) 1.134 2.965 ( 1.884 -1.884 0.000) 2.664 3.149 ( -2.118 2.118 -0.000) 2.995 3.321 ( -4.081 4.081 -0.000) 5.771 3.387 ( -0.933 0.933 -0.000) 1.320 3.580 ( -4.436 4.436 -0.000) 6.274 4.153 ( -0.580 0.580 -0.000) 0.820 4.670 ( 20.077 -20.077 0.000) 28.393 5.004 ( 2.595 -2.595 0.000) 3.670 5.730 ( -2.944 2.944 -0.000) 4.164 6.125 ( 7.723 -7.723 0.000) 10.922 6.400 ( -2.603 2.603 -0.000) 3.681 6.553 ( -1.037 1.037 -0.000) 1.467 6.580 ( -2.659 2.659 -0.000) 3.761 6.720 ( 3.411 -3.411 0.000) 4.824 6.736 ( 1.463 -1.463 0.000) 2.069 6.913 ( -0.893 0.893 -0.000) 1.263 7.356 ( -15.237 15.237 -0.000) 21.549 7.784 ( -2.122 2.122 -0.000) 3.000 8.288 ( 6.922 -6.922 0.000) 9.789 12.221 ( -1.525 1.525 -0.000) 2.157 12.356 ( 5.271 -5.271 0.000) 7.454 13.997 ( -5.497 5.497 -0.000) 7.774 14.203 ( 0.849 -0.849 0.000) 1.200 14.436 ( 3.146 -3.146 0.000) 4.449 14.444 ( 7.810 -7.810 0.000) 11.046 14.749 ( -2.429 2.429 -0.000) 3.435 16.258 ( -11.982 11.982 -0.000) 16.945 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 0.000 -11.226) 11.226 1.184 ( 0.000 0.000 -11.226) 11.226 1.592 ( -0.000 -0.000 0.374) 0.374 2.087 ( -0.000 -0.000 8.454) 8.454 2.087 ( -0.000 -0.000 8.454) 8.454 2.643 ( 0.000 0.000 -5.533) 5.533 2.643 ( 0.000 0.000 -5.533) 5.533 2.643 ( 0.000 0.000 -25.032) 25.032 2.863 ( -0.000 -0.000 0.701) 0.701 2.863 ( -0.000 -0.000 0.701) 0.701 3.172 ( 0.000 0.000 -2.673) 2.673 3.368 ( 0.000 0.000 -3.470) 3.470 3.368 ( 0.000 0.000 -3.470) 3.470 3.954 ( -0.000 -0.000 16.049) 16.049 4.330 ( -0.000 -0.000 15.124) 15.124 4.330 ( -0.000 -0.000 15.124) 15.124 4.968 ( -0.000 -0.000 2.290) 2.290 5.687 ( 0.000 0.000 -26.672) 26.672 5.810 ( -0.000 -0.000 1.259) 1.259 6.276 ( 0.000 0.000 -13.047) 13.047 6.615 ( -0.000 -0.000 0.070) 0.070 6.615 ( -0.000 -0.000 0.070) 0.070 6.680 ( 0.000 0.000 -2.794) 2.794 6.754 ( -0.000 -0.000 10.523) 10.523 6.912 ( 0.000 0.000 -2.025) 2.025 7.778 ( 0.000 0.000 -4.877) 4.877 7.778 ( 0.000 0.000 -4.877) 4.877 8.167 ( -0.000 -0.000 15.423) 15.423 12.251 ( 0.000 0.000 -0.061) 0.061 12.251 ( 0.000 0.000 -0.061) 0.061 14.184 ( -0.000 -0.000 0.203) 0.203 14.242 ( -0.000 -0.000 4.369) 4.369 14.294 ( -0.000 -0.000 0.632) 0.632 14.294 ( -0.000 -0.000 0.632) 0.632 14.795 ( 0.000 0.000 -0.201) 0.201 16.466 ( 0.000 0.000 -3.057) 3.057 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.000 -0.542 -0.000) 0.542 1.357 ( -0.000 -5.492 -0.000) 5.492 1.654 ( -0.000 -6.589 -0.000) 6.589 1.975 ( 0.000 2.169 0.000) 2.169 2.038 ( -0.000 -4.387 -0.000) 4.387 2.620 ( 0.000 8.381 0.000) 8.381 2.724 ( -0.000 -1.594 -0.000) 1.594 2.850 ( -0.000 -0.551 -0.000) 0.551 2.854 ( -0.000 -0.684 -0.000) 0.684 2.937 ( -0.000 -0.931 -0.000) 0.931 3.170 ( 0.000 2.873 0.000) 2.873 3.376 ( 0.000 3.304 0.000) 3.304 3.381 ( 0.000 2.792 0.000) 2.792 3.637 ( 0.000 8.151 0.000) 8.151 4.134 ( 0.000 3.812 0.000) 3.812 4.487 ( -0.000 -27.047 -0.000) 27.047 4.978 ( -0.000 -3.177 -0.000) 3.177 5.761 ( 0.000 3.675 0.000) 3.675 6.047 ( -0.000 -8.623 -0.000) 8.623 6.415 ( 0.000 6.072 0.000) 6.072 6.563 ( 0.000 1.089 0.000) 1.089 6.647 ( -0.000 -3.024 -0.000) 3.024 6.651 ( -0.000 -2.761 -0.000) 2.761 6.721 ( -0.000 -1.368 -0.000) 1.368 6.924 ( 0.000 0.646 0.000) 0.646 7.543 ( 0.000 19.303 0.000) 19.303 7.779 ( 0.000 4.780 0.000) 4.780 8.210 ( -0.000 -12.104 -0.000) 12.104 12.258 ( -0.000 -0.669 -0.000) 0.669 12.282 ( -0.000 -3.060 -0.000) 3.060 14.086 ( 0.000 7.064 0.000) 7.064 14.164 ( 0.000 0.803 0.000) 0.803 14.366 ( -0.000 -7.023 -0.000) 7.023 14.404 ( -0.000 -7.301 -0.000) 7.301 14.772 ( 0.000 2.564 0.000) 2.564 16.374 ( 0.000 12.560 0.000) 12.560 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.94e-05 1.94e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 0.000 -0.000) 0.000 1.301 ( 0.000 0.000 -0.000) 0.000 1.587 ( 0.000 0.000 -0.000) 0.000 1.995 ( 0.000 0.000 -0.000) 0.000 1.995 ( 0.000 0.000 -0.000) 0.000 2.709 ( 0.000 0.000 -0.000) 0.000 2.709 ( 0.000 0.000 -0.000) 0.000 2.845 ( 0.000 0.000 -0.000) 0.000 2.845 ( 0.000 0.000 -0.000) 0.000 2.921 ( 0.000 0.000 -0.000) 0.000 3.198 ( 0.000 0.000 -0.000) 0.000 3.408 ( 0.000 0.000 -0.000) 0.000 3.408 ( 0.000 0.000 -0.000) 0.000 3.761 ( 0.000 0.000 -0.000) 0.000 4.177 ( 0.000 0.000 -0.000) 0.000 4.177 ( 0.000 0.000 -0.000) 0.000 4.946 ( 0.000 0.000 -0.000) 0.000 5.798 ( 0.000 0.000 -0.000) 0.000 5.960 ( 0.000 0.000 -0.000) 0.000 6.481 ( -0.000 -0.000 0.000) 0.000 6.574 ( 0.000 0.000 -0.000) 0.000 6.615 ( 0.000 0.000 -0.000) 0.000 6.615 ( 0.000 0.000 -0.000) 0.000 6.707 ( 0.000 0.000 -0.000) 0.000 6.931 ( 0.000 0.000 -0.000) 0.000 7.824 ( 0.000 0.000 -0.000) 0.000 7.824 ( 0.000 0.000 -0.000) 0.000 8.001 ( 0.000 0.000 -0.000) 0.000 12.252 ( 0.000 0.000 -0.000) 0.000 12.252 ( 0.000 0.000 -0.000) 0.000 14.183 ( 0.000 0.000 -0.000) 0.000 14.201 ( 0.000 0.000 -0.000) 0.000 14.288 ( 0.000 0.000 -0.000) 0.000 14.288 ( 0.000 0.000 -0.000) 0.000 14.797 ( 0.000 0.000 -0.000) 0.000 16.495 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/29160 10.0 603.659 603.659 621.075 -0.000 -0.000 0.000 3/29160 20.0 109.106 109.106 117.833 -0.000 -0.000 0.000 3/29160 30.0 42.826 42.826 47.878 -0.000 -0.000 0.000 3/29160 40.0 24.111 24.111 27.507 -0.000 -0.000 0.000 3/29160 50.0 16.130 16.130 18.644 -0.000 -0.000 0.000 3/29160 60.0 11.926 11.926 13.948 -0.000 -0.000 0.000 3/29160 70.0 9.405 9.405 11.132 -0.000 -0.000 0.000 3/29160 80.0 7.754 7.754 9.287 -0.000 -0.000 0.000 3/29160 90.0 6.600 6.600 7.993 -0.000 -0.000 0.000 3/29160 100.0 5.752 5.752 7.037 -0.000 -0.000 0.000 3/29160 110.0 5.105 5.105 6.301 -0.000 -0.000 0.000 3/29160 120.0 4.595 4.595 5.716 -0.000 -0.000 0.000 3/29160 130.0 4.184 4.184 5.238 -0.000 -0.000 0.000 3/29160 140.0 3.846 3.846 4.841 -0.000 -0.000 0.000 3/29160 150.0 3.562 3.562 4.503 -0.000 -0.000 0.000 3/29160 160.0 3.320 3.320 4.213 -0.000 -0.000 0.000 3/29160 170.0 3.111 3.111 3.961 -0.000 -0.000 0.000 3/29160 180.0 2.929 2.929 3.739 -0.000 -0.000 0.000 3/29160 190.0 2.769 2.769 3.541 -0.000 -0.000 0.000 3/29160 200.0 2.627 2.627 3.365 -0.000 -0.000 0.000 3/29160 210.0 2.499 2.499 3.206 -0.000 -0.000 0.000 3/29160 220.0 2.384 2.384 3.062 -0.000 -0.000 0.000 3/29160 230.0 2.279 2.279 2.930 -0.000 -0.000 0.000 3/29160 240.0 2.184 2.184 2.810 -0.000 -0.000 0.000 3/29160 250.0 2.097 2.097 2.700 -0.000 -0.000 0.000 3/29160 260.0 2.017 2.017 2.598 -0.000 -0.000 0.000 3/29160 270.0 1.943 1.943 2.503 -0.000 -0.000 0.000 3/29160 280.0 1.874 1.874 2.416 -0.000 -0.000 0.000 3/29160 290.0 1.810 1.810 2.334 -0.000 -0.000 0.000 3/29160 300.0 1.751 1.751 2.258 -0.000 -0.000 0.000 3/29160 310.0 1.695 1.695 2.187 -0.000 -0.000 0.000 3/29160 320.0 1.643 1.643 2.120 -0.000 -0.000 0.000 3/29160 330.0 1.594 1.594 2.057 -0.000 -0.000 0.000 3/29160 340.0 1.548 1.548 1.997 -0.000 -0.000 0.000 3/29160 350.0 1.504 1.504 1.942 -0.000 -0.000 0.000 3/29160 360.0 1.463 1.463 1.889 -0.000 -0.000 0.000 3/29160 370.0 1.424 1.424 1.839 -0.000 -0.000 0.000 3/29160 380.0 1.388 1.388 1.791 -0.000 -0.000 0.000 3/29160 390.0 1.353 1.353 1.746 -0.000 -0.000 0.000 3/29160 400.0 1.319 1.319 1.703 -0.000 -0.000 0.000 3/29160 410.0 1.288 1.288 1.662 -0.000 -0.000 0.000 3/29160 420.0 1.258 1.258 1.623 -0.000 -0.000 0.000 3/29160 430.0 1.229 1.229 1.586 -0.000 -0.000 0.000 3/29160 440.0 1.201 1.201 1.551 -0.000 -0.000 0.000 3/29160 450.0 1.175 1.175 1.517 -0.000 -0.000 0.000 3/29160 460.0 1.150 1.150 1.484 -0.000 -0.000 0.000 3/29160 470.0 1.126 1.126 1.453 -0.000 -0.000 0.000 3/29160 480.0 1.103 1.103 1.423 -0.000 -0.000 0.000 3/29160 490.0 1.081 1.081 1.395 -0.000 -0.000 0.000 3/29160 500.0 1.059 1.059 1.367 -0.000 -0.000 0.000 3/29160 510.0 1.039 1.039 1.341 -0.000 -0.000 0.000 3/29160 520.0 1.019 1.019 1.315 -0.000 -0.000 0.000 3/29160 530.0 1.000 1.000 1.291 -0.000 -0.000 0.000 3/29160 540.0 0.982 0.982 1.267 -0.000 -0.000 0.000 3/29160 550.0 0.964 0.964 1.244 -0.000 -0.000 0.000 3/29160 560.0 0.947 0.947 1.222 -0.000 -0.000 0.000 3/29160 570.0 0.931 0.931 1.201 -0.000 -0.000 0.000 3/29160 580.0 0.915 0.915 1.181 -0.000 -0.000 0.000 3/29160 590.0 0.900 0.900 1.161 -0.000 -0.000 0.000 3/29160 600.0 0.885 0.885 1.142 -0.000 -0.000 0.000 3/29160 610.0 0.870 0.870 1.123 -0.000 -0.000 0.000 3/29160 620.0 0.857 0.857 1.105 -0.000 -0.000 0.000 3/29160 630.0 0.843 0.843 1.088 -0.000 -0.000 0.000 3/29160 640.0 0.830 0.830 1.071 -0.000 -0.000 0.000 3/29160 650.0 0.817 0.817 1.055 -0.000 -0.000 0.000 3/29160 660.0 0.805 0.805 1.039 -0.000 -0.000 0.000 3/29160 670.0 0.793 0.793 1.024 -0.000 -0.000 0.000 3/29160 680.0 0.782 0.782 1.009 -0.000 -0.000 0.000 3/29160 690.0 0.771 0.771 0.994 -0.000 -0.000 0.000 3/29160 700.0 0.760 0.760 0.980 -0.000 -0.000 0.000 3/29160 710.0 0.749 0.749 0.966 -0.000 -0.000 0.000 3/29160 720.0 0.739 0.739 0.953 -0.000 -0.000 0.000 3/29160 730.0 0.729 0.729 0.940 -0.000 -0.000 0.000 3/29160 740.0 0.719 0.719 0.928 -0.000 -0.000 0.000 3/29160 750.0 0.709 0.709 0.915 -0.000 -0.000 0.000 3/29160 760.0 0.700 0.700 0.903 -0.000 -0.000 0.000 3/29160 770.0 0.691 0.691 0.892 -0.000 -0.000 0.000 3/29160 780.0 0.682 0.682 0.880 -0.000 -0.000 0.000 3/29160 790.0 0.674 0.674 0.869 -0.000 -0.000 0.000 3/29160 800.0 0.665 0.665 0.858 -0.000 -0.000 0.000 3/29160 810.0 0.657 0.657 0.848 -0.000 -0.000 0.000 3/29160 820.0 0.649 0.649 0.838 -0.000 -0.000 0.000 3/29160 830.0 0.642 0.642 0.828 -0.000 -0.000 0.000 3/29160 840.0 0.634 0.634 0.818 -0.000 -0.000 0.000 3/29160 850.0 0.627 0.627 0.808 -0.000 -0.000 0.000 3/29160 860.0 0.619 0.619 0.799 -0.000 -0.000 0.000 3/29160 870.0 0.612 0.612 0.790 -0.000 -0.000 0.000 3/29160 880.0 0.605 0.605 0.781 -0.000 -0.000 0.000 3/29160 890.0 0.599 0.599 0.772 -0.000 -0.000 0.000 3/29160 900.0 0.592 0.592 0.764 -0.000 -0.000 0.000 3/29160 910.0 0.586 0.586 0.755 -0.000 -0.000 0.000 3/29160 920.0 0.579 0.579 0.747 -0.000 -0.000 0.000 3/29160 930.0 0.573 0.573 0.739 -0.000 -0.000 0.000 3/29160 940.0 0.567 0.567 0.731 -0.000 -0.000 0.000 3/29160 950.0 0.561 0.561 0.724 -0.000 -0.000 0.000 3/29160 960.0 0.555 0.555 0.716 -0.000 -0.000 0.000 3/29160 970.0 0.550 0.550 0.709 -0.000 -0.000 0.000 3/29160 980.0 0.544 0.544 0.702 -0.000 -0.000 0.000 3/29160 990.0 0.538 0.538 0.695 -0.000 -0.000 0.000 3/29160 1000.0 0.533 0.533 0.688 -0.000 -0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:56:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|