----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:30:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.598904265000000 -5.039168985000000 0.000000000000000 b 3.598904265000000 5.039168985000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331825250000001 Atomic positions (fractional): *1 S 0.60725968445181 0.92888958175398 0.50256357110915 32.065 2 S 0.39274031554819 0.07111041824602 0.00256357110915 32.065 3 S 0.07111041824602 0.39274031554819 0.50256357110915 32.065 4 S 0.92888958175398 0.60725968445181 0.00256357110915 32.065 *5 S 0.20342557604053 0.79657442395947 0.84079171417452 32.065 6 S 0.79657442395947 0.20342557604053 0.34079171417452 32.065 *7 K 0.58002148323128 0.41997851676872 0.65856378099922 39.098 8 K 0.41997851676872 0.58002148323128 0.15856378099922 39.098 *9 K 0.10296483305646 0.89703516694354 0.38621737260796 39.098 10 K 0.89703516694354 0.10296483305646 0.88621737260796 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.197808530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.078337970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331825250000001 Atomic positions (fractional): *1 S 0.76807463310289 0.16081494865109 0.50256357110915 32.065 > 1 2 S 0.23192536689711 0.83918505134891 0.00256357110915 32.065 > 2 3 S 0.23192536689711 0.16081494865109 0.50256357110915 32.065 > 3 4 S 0.76807463310289 0.83918505134891 0.00256357110915 32.065 > 4 *5 S 0.50000000000000 0.29657442395947 0.84079171417452 32.065 > 5 6 S 0.50000000000000 0.70342557604053 0.34079171417452 32.065 > 6 7 S 0.26807463310289 0.66081494865109 0.50256357110915 32.065 > 1 8 S 0.73192536689711 0.33918505134891 0.00256357110915 32.065 > 2 9 S 0.73192536689711 0.66081494865109 0.50256357110915 32.065 > 3 10 S 0.26807463310289 0.33918505134891 0.00256357110915 32.065 > 4 11 S 0.00000000000000 0.79657442395947 0.84079171417452 32.065 > 5 12 S 0.00000000000000 0.20342557604053 0.34079171417452 32.065 > 6 *13 K 0.50000000000000 0.91997851676872 0.65856378099922 39.098 > 7 14 K 0.50000000000000 0.08002148323128 0.15856378099922 39.098 > 8 *15 K 0.50000000000000 0.39703516694354 0.38621737260796 39.098 > 9 16 K 0.50000000000000 0.60296483305646 0.88621737260796 39.098 > 10 17 K 0.00000000000000 0.41997851676872 0.65856378099922 39.098 > 7 18 K 0.00000000000000 0.58002148323128 0.15856378099922 39.098 > 8 19 K 0.00000000000000 0.89703516694354 0.38621737260796 39.098 > 9 20 K 0.00000000000000 0.10296483305646 0.88621737260796 39.098 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.395617059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.078337970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.663650500000003 Atomic positions (fractional): *1 S 0.38403731655145 0.16081494865109 0.25128178555458 32.065 > 1 2 S 0.88403731655145 0.16081494865109 0.25128178555458 32.065 > 1 3 S 0.38403731655145 0.16081494865109 0.75128178555458 32.065 > 1 4 S 0.88403731655145 0.16081494865109 0.75128178555458 32.065 > 1 5 S 0.11596268344855 0.83918505134891 0.00128178555458 32.065 > 2 6 S 0.61596268344855 0.83918505134891 0.00128178555458 32.065 > 2 7 S 0.11596268344855 0.83918505134891 0.50128178555458 32.065 > 2 8 S 0.61596268344855 0.83918505134891 0.50128178555458 32.065 > 2 9 S 0.11596268344855 0.16081494865109 0.25128178555458 32.065 > 3 10 S 0.61596268344855 0.16081494865109 0.25128178555458 32.065 > 3 11 S 0.11596268344855 0.16081494865109 0.75128178555458 32.065 > 3 12 S 0.61596268344855 0.16081494865109 0.75128178555458 32.065 > 3 13 S 0.38403731655145 0.83918505134891 0.00128178555458 32.065 > 4 14 S 0.88403731655145 0.83918505134891 0.00128178555458 32.065 > 4 15 S 0.38403731655145 0.83918505134891 0.50128178555458 32.065 > 4 16 S 0.88403731655145 0.83918505134891 0.50128178555458 32.065 > 4 *17 S 0.25000000000000 0.29657442395947 0.42039585708726 32.065 > 5 18 S 0.75000000000000 0.29657442395947 0.42039585708726 32.065 > 5 19 S 0.25000000000000 0.29657442395947 0.92039585708726 32.065 > 5 20 S 0.75000000000000 0.29657442395947 0.92039585708726 32.065 > 5 21 S 0.25000000000000 0.70342557604053 0.17039585708726 32.065 > 6 22 S 0.75000000000000 0.70342557604053 0.17039585708726 32.065 > 6 23 S 0.25000000000000 0.70342557604053 0.67039585708726 32.065 > 6 24 S 0.75000000000000 0.70342557604053 0.67039585708726 32.065 > 6 25 S 0.13403731655145 0.66081494865109 0.25128178555458 32.065 > 1 26 S 0.63403731655145 0.66081494865109 0.25128178555458 32.065 > 1 27 S 0.13403731655145 0.66081494865109 0.75128178555458 32.065 > 1 28 S 0.63403731655145 0.66081494865109 0.75128178555458 32.065 > 1 29 S 0.36596268344855 0.33918505134891 0.00128178555458 32.065 > 2 30 S 0.86596268344855 0.33918505134891 0.00128178555458 32.065 > 2 31 S 0.36596268344855 0.33918505134891 0.50128178555458 32.065 > 2 32 S 0.86596268344855 0.33918505134891 0.50128178555458 32.065 > 2 33 S 0.36596268344855 0.66081494865109 0.25128178555458 32.065 > 3 34 S 0.86596268344855 0.66081494865109 0.25128178555458 32.065 > 3 35 S 0.36596268344855 0.66081494865109 0.75128178555458 32.065 > 3 36 S 0.86596268344855 0.66081494865109 0.75128178555458 32.065 > 3 37 S 0.13403731655145 0.33918505134891 0.00128178555458 32.065 > 4 38 S 0.63403731655145 0.33918505134891 0.00128178555458 32.065 > 4 39 S 0.13403731655145 0.33918505134891 0.50128178555458 32.065 > 4 40 S 0.63403731655145 0.33918505134891 0.50128178555458 32.065 > 4 41 S 0.00000000000000 0.79657442395947 0.42039585708726 32.065 > 5 42 S 0.50000000000000 0.79657442395947 0.42039585708726 32.065 > 5 43 S 0.00000000000000 0.79657442395947 0.92039585708726 32.065 > 5 44 S 0.50000000000000 0.79657442395947 0.92039585708726 32.065 > 5 45 S 0.00000000000000 0.20342557604053 0.17039585708726 32.065 > 6 46 S 0.50000000000000 0.20342557604053 0.17039585708726 32.065 > 6 47 S 0.00000000000000 0.20342557604053 0.67039585708726 32.065 > 6 48 S 0.50000000000000 0.20342557604053 0.67039585708726 32.065 > 6 *49 K 0.25000000000000 0.91997851676872 0.32928189049961 39.098 > 7 50 K 0.75000000000000 0.91997851676872 0.32928189049961 39.098 > 7 51 K 0.25000000000000 0.91997851676872 0.82928189049961 39.098 > 7 52 K 0.75000000000000 0.91997851676872 0.82928189049961 39.098 > 7 53 K 0.25000000000000 0.08002148323128 0.07928189049961 39.098 > 8 54 K 0.75000000000000 0.08002148323128 0.07928189049961 39.098 > 8 55 K 0.25000000000000 0.08002148323128 0.57928189049961 39.098 > 8 56 K 0.75000000000000 0.08002148323128 0.57928189049961 39.098 > 8 *57 K 0.25000000000000 0.39703516694354 0.19310868630398 39.098 > 9 58 K 0.75000000000000 0.39703516694354 0.19310868630398 39.098 > 9 59 K 0.25000000000000 0.39703516694354 0.69310868630398 39.098 > 9 60 K 0.75000000000000 0.39703516694354 0.69310868630398 39.098 > 9 61 K 0.25000000000000 0.60296483305646 0.44310868630398 39.098 > 10 62 K 0.75000000000000 0.60296483305646 0.44310868630398 39.098 > 10 63 K 0.25000000000000 0.60296483305646 0.94310868630398 39.098 > 10 64 K 0.75000000000000 0.60296483305646 0.94310868630398 39.098 > 10 65 K 0.00000000000000 0.41997851676872 0.32928189049961 39.098 > 7 66 K 0.50000000000000 0.41997851676872 0.32928189049961 39.098 > 7 67 K 0.00000000000000 0.41997851676872 0.82928189049961 39.098 > 7 68 K 0.50000000000000 0.41997851676872 0.82928189049961 39.098 > 7 69 K 0.00000000000000 0.58002148323128 0.07928189049961 39.098 > 8 70 K 0.50000000000000 0.58002148323128 0.07928189049961 39.098 > 8 71 K 0.00000000000000 0.58002148323128 0.57928189049961 39.098 > 8 72 K 0.50000000000000 0.58002148323128 0.57928189049961 39.098 > 8 73 K 0.00000000000000 0.89703516694354 0.19310868630398 39.098 > 9 74 K 0.50000000000000 0.89703516694354 0.19310868630398 39.098 > 9 75 K 0.00000000000000 0.89703516694354 0.69310868630398 39.098 > 9 76 K 0.50000000000000 0.89703516694354 0.69310868630398 39.098 > 9 77 K 0.00000000000000 0.10296483305646 0.44310868630398 39.098 > 10 78 K 0.50000000000000 0.10296483305646 0.44310868630398 39.098 > 10 79 K 0.00000000000000 0.10296483305646 0.94310868630398 39.098 > 10 80 K 0.50000000000000 0.10296483305646 0.94310868630398 39.098 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4658839 0.0000000 0.0000000 0.0000000 3.4033054 0.0000000 0.0000000 0.0000000 4.2835932 -------------------------- Born effective charges -------------------------- 1 S -1.9140615 -0.3544042 0.6543336 -0.1682016 -1.0032729 0.1218635 0.2285400 0.1697086 -1.1140794 2 S -1.9140615 -0.3544042 -0.6543336 -0.1682016 -1.0032729 -0.1218635 -0.2285400 -0.1697086 -1.1140794 3 S -1.9140615 0.3544042 -0.6543336 0.1682016 -1.0032729 0.1218635 -0.2285400 0.1697086 -1.1140794 4 S -1.9140615 0.3544042 0.6543336 0.1682016 -1.0032729 -0.1218635 0.2285400 -0.1697086 -1.1140794 5 S 1.6088845 0.0000000 0.0000000 0.0000000 -0.5684164 0.4885408 0.0000000 0.5648491 -0.0095118 6 S 1.6088845 0.0000000 0.0000000 0.0000000 -0.5684164 -0.4885408 0.0000000 -0.5648491 -0.0095118 7 K 1.2832502 0.0000000 0.0000000 0.0000000 1.2995575 -0.0457956 0.0000000 0.0118154 1.0644144 8 K 1.2832502 0.0000000 0.0000000 0.0000000 1.2995575 0.0457956 0.0000000 -0.0118154 1.0644144 9 K 0.9359884 0.0000000 0.0000000 0.0000000 1.2754047 0.0661091 0.0000000 0.0652416 1.1732563 10 K 0.9359884 0.0000000 0.0000000 0.0000000 1.2754047 -0.0661091 0.0000000 -0.0652416 1.1732563 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4656/4656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 939), data: False |-- (133, 129), data: True |-- (133, 129), data: True |-- (133, 129), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.696 Solver_block: 200 / 320 - Time: 0.712 Solver_block: 300 / 320 - Time: 0.710 Solver_block: 320 / 320 - Time: 0.183 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.318 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 4656/4656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 939), data: False |-- (133, 129), data: True |-- (133, 129), data: True |-- (133, 129), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:30:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:30:47]------------------------- 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 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.598904265000000 -5.039168985000000 0.000000000000000 b 3.598904265000000 5.039168985000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331825250000001 Atomic positions (fractional): 1 S 0.60725968445181 0.92888958175398 0.50256357110915 32.065 2 S 0.39274031554819 0.07111041824602 0.00256357110915 32.065 3 S 0.07111041824602 0.39274031554819 0.50256357110915 32.065 4 S 0.92888958175398 0.60725968445181 0.00256357110915 32.065 5 S 0.20342557604053 0.79657442395947 0.84079171417452 32.065 6 S 0.79657442395947 0.20342557604053 0.34079171417452 32.065 7 K 0.58002148323128 0.41997851676872 0.65856378099922 39.098 8 K 0.41997851676872 0.58002148323128 0.15856378099922 39.098 9 K 0.10296483305646 0.89703516694354 0.38621737260796 39.098 10 K 0.89703516694354 0.10296483305646 0.88621737260796 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.395617059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.078337970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.663650500000003 Atomic positions (fractional): 1 S 0.38403731655145 0.16081494865109 0.25128178555458 32.065 > 1 2 S 0.88403731655145 0.16081494865109 0.25128178555458 32.065 > 1 3 S 0.38403731655145 0.16081494865109 0.75128178555458 32.065 > 1 4 S 0.88403731655145 0.16081494865109 0.75128178555458 32.065 > 1 5 S 0.11596268344855 0.83918505134891 0.00128178555458 32.065 > 5 6 S 0.61596268344855 0.83918505134891 0.00128178555458 32.065 > 5 7 S 0.11596268344855 0.83918505134891 0.50128178555458 32.065 > 5 8 S 0.61596268344855 0.83918505134891 0.50128178555458 32.065 > 5 9 S 0.11596268344855 0.16081494865109 0.25128178555458 32.065 > 9 10 S 0.61596268344855 0.16081494865109 0.25128178555458 32.065 > 9 11 S 0.11596268344855 0.16081494865109 0.75128178555458 32.065 > 9 12 S 0.61596268344855 0.16081494865109 0.75128178555458 32.065 > 9 13 S 0.38403731655145 0.83918505134891 0.00128178555458 32.065 > 13 14 S 0.88403731655145 0.83918505134891 0.00128178555458 32.065 > 13 15 S 0.38403731655145 0.83918505134891 0.50128178555458 32.065 > 13 16 S 0.88403731655145 0.83918505134891 0.50128178555458 32.065 > 13 17 S 0.25000000000000 0.29657442395947 0.42039585708726 32.065 > 17 18 S 0.75000000000000 0.29657442395947 0.42039585708726 32.065 > 17 19 S 0.25000000000000 0.29657442395947 0.92039585708726 32.065 > 17 20 S 0.75000000000000 0.29657442395947 0.92039585708726 32.065 > 17 21 S 0.25000000000000 0.70342557604053 0.17039585708726 32.065 > 21 22 S 0.75000000000000 0.70342557604053 0.17039585708726 32.065 > 21 23 S 0.25000000000000 0.70342557604053 0.67039585708726 32.065 > 21 24 S 0.75000000000000 0.70342557604053 0.67039585708726 32.065 > 21 25 S 0.13403731655145 0.66081494865109 0.25128178555458 32.065 > 1 26 S 0.63403731655145 0.66081494865109 0.25128178555458 32.065 > 1 27 S 0.13403731655145 0.66081494865109 0.75128178555458 32.065 > 1 28 S 0.63403731655145 0.66081494865109 0.75128178555458 32.065 > 1 29 S 0.36596268344855 0.33918505134891 0.00128178555458 32.065 > 5 30 S 0.86596268344855 0.33918505134891 0.00128178555458 32.065 > 5 31 S 0.36596268344855 0.33918505134891 0.50128178555458 32.065 > 5 32 S 0.86596268344855 0.33918505134891 0.50128178555458 32.065 > 5 33 S 0.36596268344855 0.66081494865109 0.25128178555458 32.065 > 9 34 S 0.86596268344855 0.66081494865109 0.25128178555458 32.065 > 9 35 S 0.36596268344855 0.66081494865109 0.75128178555458 32.065 > 9 36 S 0.86596268344855 0.66081494865109 0.75128178555458 32.065 > 9 37 S 0.13403731655145 0.33918505134891 0.00128178555458 32.065 > 13 38 S 0.63403731655145 0.33918505134891 0.00128178555458 32.065 > 13 39 S 0.13403731655145 0.33918505134891 0.50128178555458 32.065 > 13 40 S 0.63403731655145 0.33918505134891 0.50128178555458 32.065 > 13 41 S 0.00000000000000 0.79657442395947 0.42039585708726 32.065 > 17 42 S 0.50000000000000 0.79657442395947 0.42039585708726 32.065 > 17 43 S 0.00000000000000 0.79657442395947 0.92039585708726 32.065 > 17 44 S 0.50000000000000 0.79657442395947 0.92039585708726 32.065 > 17 45 S 0.00000000000000 0.20342557604053 0.17039585708726 32.065 > 21 46 S 0.50000000000000 0.20342557604053 0.17039585708726 32.065 > 21 47 S 0.00000000000000 0.20342557604053 0.67039585708726 32.065 > 21 48 S 0.50000000000000 0.20342557604053 0.67039585708726 32.065 > 21 49 K 0.25000000000000 0.91997851676872 0.32928189049961 39.098 > 49 50 K 0.75000000000000 0.91997851676872 0.32928189049961 39.098 > 49 51 K 0.25000000000000 0.91997851676872 0.82928189049961 39.098 > 49 52 K 0.75000000000000 0.91997851676872 0.82928189049961 39.098 > 49 53 K 0.25000000000000 0.08002148323128 0.07928189049961 39.098 > 53 54 K 0.75000000000000 0.08002148323128 0.07928189049961 39.098 > 53 55 K 0.25000000000000 0.08002148323128 0.57928189049961 39.098 > 53 56 K 0.75000000000000 0.08002148323128 0.57928189049961 39.098 > 53 57 K 0.25000000000000 0.39703516694354 0.19310868630398 39.098 > 57 58 K 0.75000000000000 0.39703516694354 0.19310868630398 39.098 > 57 59 K 0.25000000000000 0.39703516694354 0.69310868630398 39.098 > 57 60 K 0.75000000000000 0.39703516694354 0.69310868630398 39.098 > 57 61 K 0.25000000000000 0.60296483305646 0.44310868630398 39.098 > 61 62 K 0.75000000000000 0.60296483305646 0.44310868630398 39.098 > 61 63 K 0.25000000000000 0.60296483305646 0.94310868630398 39.098 > 61 64 K 0.75000000000000 0.60296483305646 0.94310868630398 39.098 > 61 65 K 0.00000000000000 0.41997851676872 0.32928189049961 39.098 > 49 66 K 0.50000000000000 0.41997851676872 0.32928189049961 39.098 > 49 67 K 0.00000000000000 0.41997851676872 0.82928189049961 39.098 > 49 68 K 0.50000000000000 0.41997851676872 0.82928189049961 39.098 > 49 69 K 0.00000000000000 0.58002148323128 0.07928189049961 39.098 > 53 70 K 0.50000000000000 0.58002148323128 0.07928189049961 39.098 > 53 71 K 0.00000000000000 0.58002148323128 0.57928189049961 39.098 > 53 72 K 0.50000000000000 0.58002148323128 0.57928189049961 39.098 > 53 73 K 0.00000000000000 0.89703516694354 0.19310868630398 39.098 > 57 74 K 0.50000000000000 0.89703516694354 0.19310868630398 39.098 > 57 75 K 0.00000000000000 0.89703516694354 0.69310868630398 39.098 > 57 76 K 0.50000000000000 0.89703516694354 0.69310868630398 39.098 > 57 77 K 0.00000000000000 0.10296483305646 0.44310868630398 39.098 > 61 78 K 0.50000000000000 0.10296483305646 0.44310868630398 39.098 > 61 79 K 0.00000000000000 0.10296483305646 0.94310868630398 39.098 > 61 80 K 0.50000000000000 0.10296483305646 0.94310868630398 39.098 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4658839 0.0000000 0.0000000 0.0000000 3.4033054 0.0000000 0.0000000 0.0000000 4.2835932 -------------------------- Born effective charges -------------------------- 1 S -1.9140615 -0.3544042 0.6543336 -0.1682016 -1.0032729 0.1218635 0.2285400 0.1697086 -1.1140794 2 S -1.9140615 -0.3544042 -0.6543336 -0.1682016 -1.0032729 -0.1218635 -0.2285400 -0.1697086 -1.1140794 3 S -1.9140615 0.3544042 -0.6543336 0.1682016 -1.0032729 0.1218635 -0.2285400 0.1697086 -1.1140794 4 S -1.9140615 0.3544042 0.6543336 0.1682016 -1.0032729 -0.1218635 0.2285400 -0.1697086 -1.1140794 5 S 1.6088845 0.0000000 0.0000000 0.0000000 -0.5684164 0.4885408 0.0000000 0.5648491 -0.0095118 6 S 1.6088845 0.0000000 0.0000000 0.0000000 -0.5684164 -0.4885408 0.0000000 -0.5648491 -0.0095118 7 K 1.2832502 0.0000000 0.0000000 0.0000000 1.2995575 -0.0457956 0.0000000 0.0118154 1.0644144 8 K 1.2832502 0.0000000 0.0000000 0.0000000 1.2995575 0.0457956 0.0000000 -0.0118154 1.0644144 9 K 0.9359884 0.0000000 0.0000000 0.0000000 1.2754047 0.0661091 0.0000000 0.0652416 1.1732563 10 K 0.9359884 0.0000000 0.0000000 0.0000000 1.2754047 -0.0661091 0.0000000 -0.0652416 1.1732563 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (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 2026-01-07 22:30:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:30:55]------------------------- 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 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.598904265000000 -5.039168985000000 0.000000000000000 b 3.598904265000000 5.039168985000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331825250000001 Atomic positions (fractional): 1 S 0.60725968445181 0.92888958175398 0.50256357110915 32.065 2 S 0.39274031554819 0.07111041824602 0.00256357110915 32.065 3 S 0.07111041824602 0.39274031554819 0.50256357110915 32.065 4 S 0.92888958175398 0.60725968445181 0.00256357110915 32.065 5 S 0.20342557604053 0.79657442395947 0.84079171417452 32.065 6 S 0.79657442395947 0.20342557604053 0.34079171417452 32.065 7 K 0.58002148323128 0.41997851676872 0.65856378099922 39.098 8 K 0.41997851676872 0.58002148323128 0.15856378099922 39.098 9 K 0.10296483305646 0.89703516694354 0.38621737260796 39.098 10 K 0.89703516694354 0.10296483305646 0.88621737260796 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.395617059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.078337970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.663650500000003 Atomic positions (fractional): 1 S 0.38403731655145 0.16081494865109 0.25128178555458 32.065 > 1 2 S 0.88403731655145 0.16081494865109 0.25128178555458 32.065 > 1 3 S 0.38403731655145 0.16081494865109 0.75128178555458 32.065 > 1 4 S 0.88403731655145 0.16081494865109 0.75128178555458 32.065 > 1 5 S 0.11596268344855 0.83918505134891 0.00128178555458 32.065 > 5 6 S 0.61596268344855 0.83918505134891 0.00128178555458 32.065 > 5 7 S 0.11596268344855 0.83918505134891 0.50128178555458 32.065 > 5 8 S 0.61596268344855 0.83918505134891 0.50128178555458 32.065 > 5 9 S 0.11596268344855 0.16081494865109 0.25128178555458 32.065 > 9 10 S 0.61596268344855 0.16081494865109 0.25128178555458 32.065 > 9 11 S 0.11596268344855 0.16081494865109 0.75128178555458 32.065 > 9 12 S 0.61596268344855 0.16081494865109 0.75128178555458 32.065 > 9 13 S 0.38403731655145 0.83918505134891 0.00128178555458 32.065 > 13 14 S 0.88403731655145 0.83918505134891 0.00128178555458 32.065 > 13 15 S 0.38403731655145 0.83918505134891 0.50128178555458 32.065 > 13 16 S 0.88403731655145 0.83918505134891 0.50128178555458 32.065 > 13 17 S 0.25000000000000 0.29657442395947 0.42039585708726 32.065 > 17 18 S 0.75000000000000 0.29657442395947 0.42039585708726 32.065 > 17 19 S 0.25000000000000 0.29657442395947 0.92039585708726 32.065 > 17 20 S 0.75000000000000 0.29657442395947 0.92039585708726 32.065 > 17 21 S 0.25000000000000 0.70342557604053 0.17039585708726 32.065 > 21 22 S 0.75000000000000 0.70342557604053 0.17039585708726 32.065 > 21 23 S 0.25000000000000 0.70342557604053 0.67039585708726 32.065 > 21 24 S 0.75000000000000 0.70342557604053 0.67039585708726 32.065 > 21 25 S 0.13403731655145 0.66081494865109 0.25128178555458 32.065 > 1 26 S 0.63403731655145 0.66081494865109 0.25128178555458 32.065 > 1 27 S 0.13403731655145 0.66081494865109 0.75128178555458 32.065 > 1 28 S 0.63403731655145 0.66081494865109 0.75128178555458 32.065 > 1 29 S 0.36596268344855 0.33918505134891 0.00128178555458 32.065 > 5 30 S 0.86596268344855 0.33918505134891 0.00128178555458 32.065 > 5 31 S 0.36596268344855 0.33918505134891 0.50128178555458 32.065 > 5 32 S 0.86596268344855 0.33918505134891 0.50128178555458 32.065 > 5 33 S 0.36596268344855 0.66081494865109 0.25128178555458 32.065 > 9 34 S 0.86596268344855 0.66081494865109 0.25128178555458 32.065 > 9 35 S 0.36596268344855 0.66081494865109 0.75128178555458 32.065 > 9 36 S 0.86596268344855 0.66081494865109 0.75128178555458 32.065 > 9 37 S 0.13403731655145 0.33918505134891 0.00128178555458 32.065 > 13 38 S 0.63403731655145 0.33918505134891 0.00128178555458 32.065 > 13 39 S 0.13403731655145 0.33918505134891 0.50128178555458 32.065 > 13 40 S 0.63403731655145 0.33918505134891 0.50128178555458 32.065 > 13 41 S 0.00000000000000 0.79657442395947 0.42039585708726 32.065 > 17 42 S 0.50000000000000 0.79657442395947 0.42039585708726 32.065 > 17 43 S 0.00000000000000 0.79657442395947 0.92039585708726 32.065 > 17 44 S 0.50000000000000 0.79657442395947 0.92039585708726 32.065 > 17 45 S 0.00000000000000 0.20342557604053 0.17039585708726 32.065 > 21 46 S 0.50000000000000 0.20342557604053 0.17039585708726 32.065 > 21 47 S 0.00000000000000 0.20342557604053 0.67039585708726 32.065 > 21 48 S 0.50000000000000 0.20342557604053 0.67039585708726 32.065 > 21 49 K 0.25000000000000 0.91997851676872 0.32928189049961 39.098 > 49 50 K 0.75000000000000 0.91997851676872 0.32928189049961 39.098 > 49 51 K 0.25000000000000 0.91997851676872 0.82928189049961 39.098 > 49 52 K 0.75000000000000 0.91997851676872 0.82928189049961 39.098 > 49 53 K 0.25000000000000 0.08002148323128 0.07928189049961 39.098 > 53 54 K 0.75000000000000 0.08002148323128 0.07928189049961 39.098 > 53 55 K 0.25000000000000 0.08002148323128 0.57928189049961 39.098 > 53 56 K 0.75000000000000 0.08002148323128 0.57928189049961 39.098 > 53 57 K 0.25000000000000 0.39703516694354 0.19310868630398 39.098 > 57 58 K 0.75000000000000 0.39703516694354 0.19310868630398 39.098 > 57 59 K 0.25000000000000 0.39703516694354 0.69310868630398 39.098 > 57 60 K 0.75000000000000 0.39703516694354 0.69310868630398 39.098 > 57 61 K 0.25000000000000 0.60296483305646 0.44310868630398 39.098 > 61 62 K 0.75000000000000 0.60296483305646 0.44310868630398 39.098 > 61 63 K 0.25000000000000 0.60296483305646 0.94310868630398 39.098 > 61 64 K 0.75000000000000 0.60296483305646 0.94310868630398 39.098 > 61 65 K 0.00000000000000 0.41997851676872 0.32928189049961 39.098 > 49 66 K 0.50000000000000 0.41997851676872 0.32928189049961 39.098 > 49 67 K 0.00000000000000 0.41997851676872 0.82928189049961 39.098 > 49 68 K 0.50000000000000 0.41997851676872 0.82928189049961 39.098 > 49 69 K 0.00000000000000 0.58002148323128 0.07928189049961 39.098 > 53 70 K 0.50000000000000 0.58002148323128 0.07928189049961 39.098 > 53 71 K 0.00000000000000 0.58002148323128 0.57928189049961 39.098 > 53 72 K 0.50000000000000 0.58002148323128 0.57928189049961 39.098 > 53 73 K 0.00000000000000 0.89703516694354 0.19310868630398 39.098 > 57 74 K 0.50000000000000 0.89703516694354 0.19310868630398 39.098 > 57 75 K 0.00000000000000 0.89703516694354 0.69310868630398 39.098 > 57 76 K 0.50000000000000 0.89703516694354 0.69310868630398 39.098 > 57 77 K 0.00000000000000 0.10296483305646 0.44310868630398 39.098 > 61 78 K 0.50000000000000 0.10296483305646 0.44310868630398 39.098 > 61 79 K 0.00000000000000 0.10296483305646 0.94310868630398 39.098 > 61 80 K 0.50000000000000 0.10296483305646 0.94310868630398 39.098 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4658839 0.0000000 0.0000000 0.0000000 3.4033054 0.0000000 0.0000000 0.0000000 4.2835932 -------------------------- Born effective charges -------------------------- 1 S -1.9140615 -0.3544042 0.6543336 -0.1682016 -1.0032729 0.1218635 0.2285400 0.1697086 -1.1140794 2 S -1.9140615 -0.3544042 -0.6543336 -0.1682016 -1.0032729 -0.1218635 -0.2285400 -0.1697086 -1.1140794 3 S -1.9140615 0.3544042 -0.6543336 0.1682016 -1.0032729 0.1218635 -0.2285400 0.1697086 -1.1140794 4 S -1.9140615 0.3544042 0.6543336 0.1682016 -1.0032729 -0.1218635 0.2285400 -0.1697086 -1.1140794 5 S 1.6088845 0.0000000 0.0000000 0.0000000 -0.5684164 0.4885408 0.0000000 0.5648491 -0.0095118 6 S 1.6088845 0.0000000 0.0000000 0.0000000 -0.5684164 -0.4885408 0.0000000 -0.5648491 -0.0095118 7 K 1.2832502 0.0000000 0.0000000 0.0000000 1.2995575 -0.0457956 0.0000000 0.0118154 1.0644144 8 K 1.2832502 0.0000000 0.0000000 0.0000000 1.2995575 0.0457956 0.0000000 -0.0118154 1.0644144 9 K 0.9359884 0.0000000 0.0000000 0.0000000 1.2754047 0.0661091 0.0000000 0.0652416 1.1732563 10 K 0.9359884 0.0000000 0.0000000 0.0000000 1.2754047 -0.0661091 0.0000000 -0.0652416 1.1732563 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 7 ] 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: 0.65, Number of G-points: 291, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 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 1.870 ( 0.000 0.000 -0.000) 0.000 1.985 ( 0.000 0.000 -0.000) 0.000 2.435 ( 0.000 0.000 -0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 -0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 -0.000) 0.000 3.034 ( 0.000 0.000 -0.000) 0.000 3.190 ( 0.000 0.000 -0.000) 0.000 3.231 ( 0.000 0.000 -0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 6.891 ( 0.000 0.000 -0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 12.971 ( 0.000 0.000 0.000) 0.000 13.140 ( 0.000 0.000 -0.000) 0.000 13.361 ( 0.000 0.000 0.000) 0.000 13.427 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 18.404 -11.342 0.000) 21.618 0.419 ( 17.873 -11.614 0.000) 21.315 0.775 ( 33.264 -21.532 0.000) 39.625 1.947 ( 2.851 -9.401 0.000) 9.824 2.029 ( 4.399 -1.282 0.000) 4.583 2.466 ( 1.960 0.216 0.000) 1.971 2.621 ( -3.652 -2.785 0.000) 4.593 2.779 ( -6.288 1.760 0.000) 6.529 2.896 ( -3.904 5.877 0.000) 7.055 2.967 ( 6.714 12.577 0.000) 14.257 3.072 ( -0.126 -0.411 0.000) 0.430 3.188 ( 3.323 2.651 0.000) 4.251 3.273 ( 2.884 0.479 0.000) 2.924 3.366 ( 2.574 -4.767 0.000) 5.418 3.594 ( -0.368 3.907 0.000) 3.924 3.751 ( 3.360 -8.081 0.000) 8.752 3.918 ( 2.832 5.185 0.000) 5.908 4.012 ( -2.514 1.483 0.000) 2.919 4.468 ( -2.587 1.730 0.000) 3.112 4.547 ( 0.344 0.766 0.000) 0.840 4.838 ( 6.080 3.857 0.000) 7.200 5.272 ( -9.068 -6.002 0.000) 10.874 5.431 ( -13.532 -19.654 0.000) 23.862 5.636 ( -4.947 -4.482 0.000) 6.675 6.888 ( -0.277 0.220 0.000) 0.354 7.072 ( -3.273 -2.836 0.000) 4.331 13.132 ( -1.054 -0.413 0.000) 1.132 13.339 ( 4.919 6.758 0.000) 8.359 13.411 ( -2.007 0.013 0.000) 2.007 13.554 ( 10.337 14.077 0.000) 17.465 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 17.588 -10.959 0.000) 20.723 0.812 ( 17.003 -10.640 0.000) 20.057 1.487 ( 29.542 -17.953 0.000) 34.569 2.118 ( 4.773 -3.609 0.000) 5.984 2.152 ( 4.159 -13.302 0.000) 13.937 2.484 ( 0.355 -0.016 0.000) 0.355 2.548 ( -9.122 -0.396 0.000) 9.130 2.719 ( 1.123 0.968 0.000) 1.482 2.732 ( -7.579 3.841 0.000) 8.497 2.930 ( 2.432 6.065 0.000) 6.534 3.055 ( -0.598 1.575 0.000) 1.685 3.226 ( 2.895 0.589 0.000) 2.954 3.299 ( 1.841 3.498 0.000) 3.953 3.459 ( 3.422 -1.478 0.000) 3.727 3.565 ( 1.297 0.278 0.000) 1.326 3.858 ( -0.781 1.651 0.000) 1.827 3.910 ( 2.147 -1.755 0.000) 2.773 3.994 ( 3.272 -1.617 0.000) 3.650 4.376 ( -4.445 4.718 0.000) 6.482 4.547 ( 0.351 0.459 0.000) 0.578 4.862 ( -1.484 0.043 0.000) 1.484 5.192 ( -7.124 -3.448 0.000) 7.915 5.442 ( -0.916 -2.454 0.000) 2.619 5.606 ( -2.910 -1.769 0.000) 3.405 6.878 ( -0.243 0.618 0.000) 0.664 7.045 ( -4.085 -2.517 0.000) 4.798 13.124 ( -0.820 -0.991 0.000) 1.287 13.337 ( 2.887 4.639 0.000) 5.464 13.368 ( -3.214 0.402 0.000) 3.239 13.559 ( 4.293 5.550 0.000) 7.016 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 14.202 -10.116 0.000) 17.436 1.177 ( 16.480 -9.043 0.000) 18.798 1.991 ( 12.153 -5.272 0.000) 13.247 2.175 ( -0.645 -0.651 0.000) 0.916 2.347 ( 0.215 -4.519 0.000) 4.524 2.433 ( 0.002 -4.768 0.000) 4.768 2.516 ( 0.741 -5.908 0.000) 5.955 2.594 ( -2.053 -1.801 0.000) 2.731 2.804 ( 4.743 -3.032 0.000) 5.629 2.913 ( 1.567 2.726 0.000) 3.144 3.026 ( -0.111 2.921 0.000) 2.923 3.219 ( -2.030 4.355 0.000) 4.805 3.276 ( 2.766 3.478 0.000) 4.444 3.502 ( 1.546 -1.661 0.000) 2.269 3.578 ( -3.537 1.002 0.000) 3.677 3.823 ( 0.531 -0.098 0.000) 0.540 3.919 ( 0.285 1.437 0.000) 1.465 4.135 ( 6.952 -4.176 0.000) 8.110 4.249 ( -2.606 6.608 0.000) 7.103 4.525 ( -4.921 -1.036 0.000) 5.029 4.813 ( -1.045 1.366 0.000) 1.720 5.121 ( -6.042 -0.616 0.000) 6.073 5.458 ( 1.471 0.205 0.000) 1.485 5.596 ( -0.425 -1.067 0.000) 1.149 6.870 ( 0.394 0.992 0.000) 1.067 7.005 ( -4.263 -2.221 0.000) 4.807 13.134 ( 0.413 -1.573 0.000) 1.626 13.305 ( -3.887 0.611 0.000) 3.934 13.329 ( 1.818 3.528 0.000) 3.969 13.563 ( 1.986 2.510 0.000) 3.200 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 7.177 -5.282 0.000) 8.911 1.491 ( 11.096 -5.897 0.000) 12.565 1.958 ( -7.080 3.396 0.000) 7.852 2.104 ( -4.415 2.819 0.000) 5.238 2.322 ( 0.140 1.263 0.000) 1.271 2.490 ( 0.022 -0.319 0.000) 0.320 2.670 ( 4.257 -7.191 0.000) 8.356 2.788 ( 7.657 -9.770 0.000) 12.413 2.900 ( 1.348 -4.994 0.000) 5.172 2.917 ( 2.156 2.276 0.000) 3.135 2.984 ( 0.477 2.646 0.000) 2.689 3.128 ( -1.587 5.584 0.000) 5.806 3.293 ( 2.774 0.770 0.000) 2.879 3.426 ( -9.351 3.788 0.000) 10.090 3.549 ( 1.201 -1.746 0.000) 2.119 3.833 ( -0.450 0.285 0.000) 0.533 3.917 ( 0.632 0.531 0.000) 0.826 4.186 ( 2.342 3.455 0.000) 4.174 4.271 ( 5.875 -2.238 0.000) 6.287 4.406 ( -9.825 -0.263 0.000) 9.828 4.856 ( 6.594 0.022 0.000) 6.594 5.007 ( -7.810 0.873 0.000) 7.858 5.479 ( 1.016 0.077 0.000) 1.019 5.605 ( 0.183 -0.422 0.000) 0.460 6.870 ( 0.644 0.663 0.000) 0.924 6.970 ( -2.216 -1.078 0.000) 2.464 13.171 ( 1.762 -1.699 0.000) 2.448 13.238 ( -3.047 1.384 0.000) 3.347 13.321 ( 0.559 1.200 0.000) 1.324 13.565 ( 0.587 0.753 0.000) 0.954 ======================= Grid point 10 (6/100) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 21.864 -0.000 0.000) 21.864 0.702 ( 23.121 -0.000 0.000) 23.121 1.245 ( 37.517 -0.000 0.000) 37.517 1.964 ( 5.624 -0.000 0.000) 5.624 2.106 ( 5.593 -0.000 0.000) 5.593 2.502 ( -8.015 0.000 0.000) 8.015 2.513 ( 3.434 -0.000 0.000) 3.434 2.727 ( -2.352 0.000 0.000) 2.352 2.820 ( -9.386 0.000 0.000) 9.386 3.015 ( -4.135 0.000 0.000) 4.135 3.058 ( 1.104 -0.000 0.000) 1.104 3.276 ( 0.350 -0.000 0.000) 0.350 3.335 ( 5.512 -0.000 0.000) 5.512 3.382 ( 4.455 -0.000 0.000) 4.455 3.594 ( -1.872 0.000 0.000) 1.872 3.811 ( 8.193 -0.000 0.000) 8.193 3.946 ( -6.005 0.000 0.000) 6.005 3.983 ( 3.145 -0.000 0.000) 3.145 4.431 ( -3.388 0.000 0.000) 3.388 4.548 ( -1.920 0.000 0.000) 1.920 4.861 ( -0.808 0.000 0.000) 0.808 5.081 ( -2.622 0.000 0.000) 2.622 5.433 ( 4.864 -0.000 0.000) 4.864 5.585 ( -2.007 0.000 0.000) 2.007 6.890 ( 0.387 -0.000 0.000) 0.387 7.009 ( -3.692 0.000 0.000) 3.692 13.112 ( -0.992 0.000 0.000) 0.992 13.368 ( -3.368 0.000 0.000) 3.368 13.388 ( 0.974 -0.000 0.000) 0.974 13.658 ( -1.129 0.000 0.000) 1.129 ======================= Grid point 11 (7/100) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 20.599 -3.126 0.000) 20.835 1.063 ( 21.968 -1.006 0.000) 21.991 1.826 ( 29.801 -6.816 0.000) 30.571 2.100 ( 6.091 -7.080 0.000) 9.339 2.163 ( 0.254 -0.648 0.000) 0.696 2.398 ( -5.497 -1.876 0.000) 5.808 2.540 ( 1.308 4.574 0.000) 4.758 2.663 ( -6.275 3.539 0.000) 7.204 2.726 ( 0.938 -3.455 0.000) 3.580 2.951 ( -2.889 0.640 0.000) 2.959 3.076 ( 1.645 1.575 0.000) 2.277 3.253 ( -1.560 0.412 0.000) 1.613 3.372 ( 1.326 3.722 0.000) 3.951 3.461 ( 1.752 -3.380 0.000) 3.807 3.583 ( 0.641 0.556 0.000) 0.849 3.846 ( -3.445 1.676 0.000) 3.831 3.920 ( 2.804 -1.365 0.000) 3.118 4.069 ( 7.189 -1.300 0.000) 7.306 4.364 ( -2.689 3.182 0.000) 4.166 4.495 ( -5.894 -1.235 0.000) 6.023 4.859 ( 1.458 2.734 0.000) 3.098 5.043 ( -6.135 -4.703 0.000) 7.730 5.482 ( 2.182 1.223 0.000) 2.502 5.570 ( -0.491 -0.962 0.000) 1.080 6.897 ( 1.204 1.331 0.000) 1.795 6.957 ( -3.822 -1.844 0.000) 4.244 13.108 ( 0.197 -0.649 0.000) 0.678 13.312 ( -3.643 0.170 0.000) 3.647 13.388 ( -0.098 1.362 0.000) 1.366 13.623 ( -1.042 2.104 0.000) 2.348 ======================= Grid point 12 (8/100) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 18.437 -2.468 0.000) 18.602 1.388 ( 18.442 -1.013 0.000) 18.470 2.027 ( -5.380 3.504 0.000) 6.420 2.140 ( -3.566 0.887 0.000) 3.675 2.389 ( 3.274 -2.196 0.000) 3.943 2.414 ( 9.962 -11.609 0.000) 15.298 2.507 ( 5.687 -1.218 0.000) 5.816 2.593 ( 1.695 2.751 0.000) 3.232 2.816 ( 2.567 -5.597 0.000) 6.157 2.917 ( -1.534 -0.820 0.000) 1.739 3.065 ( 0.438 3.733 0.000) 3.758 3.221 ( -1.544 1.372 0.000) 2.065 3.334 ( -0.212 2.384 0.000) 2.394 3.495 ( -3.543 0.621 0.000) 3.597 3.547 ( 0.599 2.162 0.000) 2.244 3.826 ( 0.907 -0.576 0.000) 1.074 3.941 ( -0.176 1.217 0.000) 1.229 4.202 ( 5.872 -2.263 0.000) 6.293 4.291 ( -1.016 4.208 0.000) 4.329 4.397 ( -6.796 -0.424 0.000) 6.809 4.859 ( 1.557 0.660 0.000) 1.691 4.986 ( -6.545 -2.696 0.000) 7.079 5.488 ( 0.467 0.704 0.000) 0.845 5.582 ( 0.037 -1.357 0.000) 1.357 6.880 ( -1.897 0.247 0.000) 1.914 6.955 ( 1.684 -0.327 0.000) 1.716 13.134 ( 1.706 -1.341 0.000) 2.170 13.257 ( -2.954 0.468 0.000) 2.991 13.358 ( -1.385 1.637 0.000) 2.144 13.587 ( -1.366 1.080 0.000) 1.741 ======================= Grid point 13 (9/100) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 9.359 7.553 0.000) 12.027 1.606 ( 5.766 3.268 0.000) 6.628 1.896 ( -2.085 -0.070 0.000) 2.086 2.049 ( -2.201 -0.770 0.000) 2.332 2.363 ( -0.140 3.533 0.000) 3.536 2.557 ( 4.951 3.326 0.000) 5.965 2.623 ( 1.285 -6.979 0.000) 7.096 2.760 ( 1.855 -10.241 0.000) 10.408 2.888 ( 0.586 -0.772 0.000) 0.969 2.933 ( 0.819 -4.566 0.000) 4.639 2.994 ( -3.676 4.790 0.000) 6.038 3.169 ( -1.034 6.067 0.000) 6.155 3.323 ( -3.729 3.468 0.000) 5.092 3.383 ( 3.908 0.376 0.000) 3.926 3.593 ( 3.938 1.541 0.000) 4.228 3.848 ( 0.874 -0.226 0.000) 0.902 3.898 ( -2.324 1.091 0.000) 2.567 4.138 ( -9.022 0.030 0.000) 9.022 4.321 ( -1.800 1.945 0.000) 2.650 4.392 ( 9.465 -1.679 0.000) 9.612 4.836 ( -7.274 -2.175 0.000) 7.592 4.968 ( 3.147 -1.851 0.000) 3.651 5.483 ( -0.412 0.343 0.000) 0.536 5.594 ( -0.369 -1.268 0.000) 1.321 6.855 ( -1.328 -0.591 0.000) 1.454 6.998 ( 4.221 1.249 0.000) 4.402 13.183 ( 1.529 -1.416 0.000) 2.084 13.215 ( -0.968 0.428 0.000) 1.059 13.317 ( -1.898 0.666 0.000) 2.012 13.556 ( -2.074 -0.133 0.000) 2.079 ======================= Grid point 14 (10/100) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -10.326 12.415 0.000) 16.148 1.467 ( -4.970 16.498 0.000) 17.230 1.999 ( 4.460 -3.533 0.000) 5.690 2.153 ( 7.368 -3.121 0.000) 8.002 2.332 ( 0.678 0.878 0.000) 1.109 2.566 ( 3.008 6.126 0.000) 6.824 2.649 ( -2.825 1.995 0.000) 3.459 2.765 ( -6.164 1.658 0.000) 6.383 2.856 ( -3.518 1.614 0.000) 3.871 2.873 ( -4.854 1.245 0.000) 5.011 2.992 ( 1.784 -0.260 0.000) 1.803 3.071 ( -2.849 -1.651 0.000) 3.293 3.266 ( 0.023 1.364 0.000) 1.364 3.528 ( 7.041 -2.448 0.000) 7.455 3.576 ( -1.330 4.819 0.000) 4.999 3.834 ( -3.966 -0.189 0.000) 3.970 3.889 ( 2.508 -0.061 0.000) 2.508 4.079 ( -1.618 -6.961 0.000) 7.147 4.241 ( -4.049 3.938 0.000) 5.649 4.530 ( 3.413 -0.827 0.000) 3.511 4.782 ( 0.661 -1.700 0.000) 1.824 5.058 ( 1.885 -5.414 0.000) 5.732 5.475 ( 1.092 1.255 0.000) 1.664 5.602 ( 0.392 -0.704 0.000) 0.806 6.854 ( 0.378 -0.465 0.000) 0.599 7.051 ( 4.702 1.864 0.000) 5.058 13.169 ( -0.960 1.293 0.000) 1.610 13.237 ( -1.993 -3.416 0.000) 3.954 13.306 ( 2.079 0.075 0.000) 2.080 13.524 ( -2.995 -1.140 0.000) 3.205 ======================= Grid point 15 (11/100) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -11.016 15.722 0.000) 19.197 1.160 ( -8.561 18.664 0.000) 20.534 1.892 ( -12.290 16.243 0.000) 20.369 2.167 ( -3.017 2.334 0.000) 3.814 2.456 ( 9.467 -2.471 0.000) 9.784 2.492 ( 0.297 4.729 0.000) 4.739 2.595 ( -2.131 12.565 0.000) 12.744 2.667 ( 3.384 -0.261 0.000) 3.394 2.765 ( -3.512 0.640 0.000) 3.570 2.816 ( -3.537 -1.201 0.000) 3.735 3.000 ( -0.200 -1.732 0.000) 1.743 3.150 ( 0.708 -9.704 0.000) 9.729 3.250 ( 0.058 2.310 0.000) 2.310 3.467 ( -6.394 1.050 0.000) 6.480 3.579 ( -3.157 0.218 0.000) 3.165 3.804 ( 0.288 -1.800 0.000) 1.822 3.935 ( 2.540 0.871 0.000) 2.685 4.079 ( -5.403 3.614 0.000) 6.500 4.241 ( 5.303 -6.521 0.000) 8.405 4.530 ( -1.695 -0.857 0.000) 1.900 4.845 ( 0.441 -1.801 0.000) 1.854 5.136 ( 0.161 -6.324 0.000) 6.326 5.514 ( 7.005 2.346 0.000) 7.388 5.642 ( 5.840 0.619 0.000) 5.873 6.871 ( 1.204 -0.067 0.000) 1.206 7.097 ( 4.098 2.095 0.000) 4.602 13.144 ( -1.604 -0.061 0.000) 1.605 13.218 ( -5.021 -3.896 0.000) 6.355 13.361 ( 3.638 -0.273 0.000) 3.648 13.486 ( -4.043 -1.696 0.000) 4.384 ======================= Grid point 16 (12/100) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -7.494 18.905 0.000) 20.336 0.813 ( -7.589 20.599 0.000) 21.952 1.390 ( -15.383 30.248 0.000) 33.935 2.078 ( -3.553 3.161 0.000) 4.756 2.314 ( -0.983 21.261 0.000) 21.284 2.486 ( -0.519 2.212 0.000) 2.272 2.640 ( 0.550 -2.523 0.000) 2.582 2.691 ( 1.277 -4.652 0.000) 4.824 2.757 ( -5.328 -7.890 0.000) 9.521 2.854 ( 9.977 3.118 0.000) 10.453 3.030 ( 0.038 -3.627 0.000) 3.627 3.194 ( -5.298 1.662 0.000) 5.552 3.244 ( 1.862 -2.498 0.000) 3.116 3.391 ( -3.598 -2.759 0.000) 4.534 3.508 ( -5.060 -2.275 0.000) 5.548 3.840 ( 0.513 -1.810 0.000) 1.881 3.892 ( -3.617 4.381 0.000) 5.681 4.010 ( 1.380 2.106 0.000) 2.518 4.388 ( 3.446 -5.380 0.000) 6.388 4.540 ( 2.444 -0.540 0.000) 2.503 4.793 ( -8.425 -1.713 0.000) 8.598 5.202 ( -0.683 -6.109 0.000) 6.147 5.594 ( 4.158 1.075 0.000) 4.294 5.831 ( 22.407 3.558 0.000) 22.687 6.887 ( 0.918 0.229 0.000) 0.946 7.132 ( 3.437 2.015 0.000) 3.984 13.098 ( -10.354 -5.658 0.000) 11.799 13.177 ( -2.360 -0.116 0.000) 2.363 13.409 ( 2.084 -0.175 0.000) 2.091 13.438 ( -3.897 -1.217 0.000) 4.083 ======================= Grid point 17 (13/100) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 21.182 0.000) 21.182 0.505 ( 0.000 22.470 0.000) 22.470 0.857 ( 0.000 37.868 0.000) 37.868 2.014 ( 0.000 2.569 0.000) 2.569 2.084 ( 0.000 17.886 0.000) 17.886 2.452 ( 0.000 1.799 0.000) 1.799 2.626 ( -0.000 -1.024 0.000) 1.024 2.723 ( -0.000 -3.505 0.000) 3.505 2.834 ( -0.000 -6.755 0.000) 6.755 2.923 ( 0.000 4.808 0.000) 4.808 3.049 ( -0.000 -0.747 0.000) 0.747 3.126 ( -0.000 -3.259 0.000) 3.259 3.272 ( 0.000 0.362 0.000) 0.362 3.370 ( 0.000 1.698 0.000) 1.698 3.528 ( -0.000 -7.466 0.000) 7.466 3.807 ( 0.000 4.493 0.000) 4.493 3.849 ( 0.000 0.379 0.000) 0.379 4.017 ( -0.000 -0.495 0.000) 0.495 4.457 ( -0.000 -3.412 0.000) 3.412 4.582 ( 0.000 2.253 0.000) 2.253 4.708 ( -0.000 -2.472 0.000) 2.472 5.255 ( -0.000 -4.813 0.000) 4.813 5.617 ( 0.000 0.601 0.000) 0.601 6.127 ( -0.000 -3.868 0.000) 3.868 6.893 ( 0.000 0.196 0.000) 0.196 7.160 ( 0.000 0.376 0.000) 0.376 12.963 ( -0.000 -0.637 0.000) 0.637 13.156 ( 0.000 1.361 0.000) 1.361 13.410 ( -0.000 -0.257 0.000) 0.257 13.427 ( -0.000 -0.035 0.000) 0.035 ======================= Grid point 20 (14/100) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 19.538 -0.000 0.000) 19.538 1.408 ( 21.685 -0.000 0.000) 21.685 2.106 ( -5.276 0.000 0.000) 5.276 2.155 ( 7.083 -0.000 0.000) 7.083 2.203 ( 18.814 -0.000 0.000) 18.814 2.304 ( -6.083 0.000 0.000) 6.083 2.630 ( -0.007 0.000 0.000) 0.007 2.638 ( 5.711 -0.000 0.000) 5.711 2.687 ( -0.673 0.000 0.000) 0.673 2.904 ( -2.895 0.000 0.000) 2.895 3.130 ( 3.323 -0.000 0.000) 3.323 3.208 ( -3.390 0.000 0.000) 3.390 3.365 ( -2.675 0.000 0.000) 2.675 3.485 ( 2.072 -0.000 0.000) 2.072 3.584 ( -1.647 0.000 0.000) 1.647 3.830 ( 1.054 -0.000 0.000) 1.054 3.947 ( 0.654 -0.000 0.000) 0.654 4.170 ( 6.921 -0.000 0.000) 6.921 4.363 ( 0.021 -0.000 0.000) 0.021 4.380 ( -7.616 0.000 0.000) 7.616 4.885 ( -9.176 0.000 0.000) 9.176 4.927 ( 2.774 -0.000 0.000) 2.774 5.500 ( -0.521 0.000 0.000) 0.521 5.563 ( 0.137 -0.000 0.000) 0.137 6.882 ( -3.505 0.000 0.000) 3.505 6.952 ( 3.881 -0.000 0.000) 3.881 13.119 ( 1.587 -0.000 0.000) 1.587 13.262 ( -2.835 0.000 0.000) 2.835 13.377 ( -2.029 0.000 0.000) 2.029 13.601 ( -2.583 0.000 0.000) 2.583 ======================= Grid point 21 (15/100) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 16.842 -1.033 0.000) 16.874 1.692 ( 15.504 2.089 0.000) 15.644 2.007 ( -1.344 7.545 0.000) 7.664 2.117 ( -5.182 6.994 0.000) 8.705 2.331 ( 1.011 -9.635 0.000) 9.688 2.415 ( 2.343 -6.558 0.000) 6.963 2.600 ( 0.357 0.496 0.000) 0.611 2.697 ( 5.781 3.562 0.000) 6.790 2.790 ( 4.161 -5.334 0.000) 6.765 2.865 ( -3.387 -1.600 0.000) 3.746 3.113 ( -1.382 5.041 0.000) 5.227 3.210 ( 1.064 -1.915 0.000) 2.191 3.361 ( 3.900 0.358 0.000) 3.916 3.461 ( -3.367 4.341 0.000) 5.494 3.582 ( 2.306 -2.454 0.000) 3.367 3.844 ( 0.153 1.640 0.000) 1.647 3.932 ( -2.216 -0.274 0.000) 2.233 4.216 ( -5.250 5.780 0.000) 7.808 4.312 ( 4.202 -2.981 0.000) 5.152 4.368 ( 0.705 -0.057 0.000) 0.708 4.769 ( -6.735 -2.763 0.000) 7.279 4.944 ( -1.236 -0.471 0.000) 1.323 5.490 ( -0.031 0.184 0.000) 0.186 5.565 ( -0.680 -0.960 0.000) 1.176 6.846 ( -1.227 -0.214 0.000) 1.246 7.019 ( 4.868 0.549 0.000) 4.899 13.152 ( 1.640 -0.852 0.000) 1.848 13.227 ( -1.402 0.314 0.000) 1.437 13.334 ( -2.713 0.524 0.000) 2.763 13.556 ( -3.082 0.060 0.000) 3.083 ======================= Grid point 22 (16/100) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -2.587 10.722 0.000) 11.029 1.843 ( -1.028 16.549 0.000) 16.581 1.908 ( 9.503 -3.647 0.000) 10.179 2.093 ( 9.807 -0.508 0.000) 9.820 2.368 ( -1.904 0.454 0.000) 1.957 2.531 ( 1.160 -9.651 0.000) 9.720 2.620 ( -4.151 -6.483 0.000) 7.698 2.731 ( 3.865 4.152 0.000) 5.673 2.835 ( -2.235 -2.031 0.000) 3.020 2.864 ( -2.117 -5.301 0.000) 5.708 3.015 ( -2.796 6.796 0.000) 7.349 3.216 ( -0.899 4.778 0.000) 4.862 3.332 ( -0.340 5.225 0.000) 5.236 3.492 ( 8.177 -0.648 0.000) 8.202 3.672 ( 4.391 0.393 0.000) 4.409 3.790 ( -4.755 -1.067 0.000) 4.873 3.896 ( -3.438 -2.000 0.000) 3.977 4.056 ( -2.155 7.833 0.000) 8.124 4.301 ( -4.209 0.994 0.000) 4.324 4.480 ( 4.996 -3.656 0.000) 6.191 4.735 ( -1.148 -2.400 0.000) 2.660 4.930 ( -3.420 -5.183 0.000) 6.210 5.499 ( 1.985 0.841 0.000) 2.155 5.569 ( -0.431 -1.946 0.000) 1.993 6.848 ( 1.028 -0.157 0.000) 1.039 7.084 ( 4.703 1.129 0.000) 4.837 13.159 ( -3.382 -1.669 0.000) 3.771 13.211 ( -0.065 0.565 0.000) 0.569 13.312 ( 1.451 0.358 0.000) 1.494 13.508 ( -3.380 -0.427 0.000) 3.407 ======================= Grid point 23 (17/100) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -5.557 16.714 0.000) 17.613 1.568 ( -7.325 17.431 0.000) 18.907 2.089 ( 8.183 1.477 0.000) 8.315 2.238 ( 2.577 3.616 0.000) 4.440 2.355 ( 4.311 -3.754 0.000) 5.716 2.565 ( -4.632 0.461 0.000) 4.655 2.604 ( -5.327 -5.286 0.000) 7.505 2.737 ( -1.983 -1.061 0.000) 2.249 2.838 ( 5.865 6.063 0.000) 8.435 2.899 ( -1.205 6.391 0.000) 6.504 2.914 ( -0.432 -10.213 0.000) 10.222 3.084 ( -3.248 8.217 0.000) 8.835 3.329 ( 3.159 4.043 0.000) 5.131 3.524 ( -7.879 2.623 0.000) 8.304 3.595 ( -3.350 3.704 0.000) 4.994 3.774 ( -0.038 -1.151 0.000) 1.151 3.977 ( 7.064 -1.114 0.000) 7.151 4.016 ( 1.579 -2.884 0.000) 3.288 4.212 ( -3.695 2.200 0.000) 4.300 4.515 ( -1.620 -0.475 0.000) 1.689 4.775 ( -1.577 -4.362 0.000) 4.638 4.970 ( -0.979 -8.132 0.000) 8.191 5.543 ( 5.012 0.607 0.000) 5.048 5.612 ( 3.497 -3.002 0.000) 4.608 6.873 ( 1.933 0.163 0.000) 1.940 7.136 ( 3.691 1.399 0.000) 3.947 13.096 ( -6.987 -2.504 0.000) 7.423 13.207 ( 0.612 1.046 0.000) 1.212 13.357 ( 3.556 -0.069 0.000) 3.557 13.461 ( -3.393 -0.714 0.000) 3.467 ======================= Grid point 24 (18/100) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -3.526 19.589 0.000) 19.904 1.256 ( -6.225 19.082 0.000) 20.071 2.007 ( -2.455 23.195 0.000) 23.324 2.156 ( -2.416 3.830 0.000) 4.528 2.507 ( 2.089 -6.217 0.000) 6.558 2.542 ( 1.847 -1.238 0.000) 2.224 2.566 ( -2.733 -4.664 0.000) 5.406 2.666 ( -4.377 1.480 0.000) 4.621 2.788 ( -0.793 14.829 0.000) 14.850 2.918 ( 8.899 2.371 0.000) 9.209 2.988 ( 0.770 0.500 0.000) 0.918 3.080 ( 4.453 -9.523 0.000) 10.513 3.295 ( -4.522 7.158 0.000) 8.467 3.334 ( -6.675 -1.009 0.000) 6.751 3.495 ( -6.957 0.520 0.000) 6.977 3.816 ( 2.909 -0.844 0.000) 3.029 3.965 ( -2.434 3.032 0.000) 3.888 4.090 ( 2.008 3.805 0.000) 4.302 4.246 ( 4.280 -6.739 0.000) 7.984 4.515 ( 1.867 -1.440 0.000) 2.358 4.736 ( -8.770 -3.913 0.000) 9.604 5.048 ( -0.626 -7.356 0.000) 7.382 5.604 ( 2.679 0.032 0.000) 2.679 5.786 ( 11.613 -5.980 0.000) 13.062 6.896 ( 1.343 0.484 0.000) 1.428 7.167 ( 2.230 1.322 0.000) 2.592 13.009 ( -7.610 -2.430 0.000) 7.988 13.204 ( 0.743 1.547 0.000) 1.716 13.405 ( 2.044 -0.174 0.000) 2.051 13.422 ( -2.346 -0.526 0.000) 2.404 ======================= Grid point 25 (19/100) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.000 20.693 0.000) 20.693 0.982 ( 0.000 20.632 0.000) 20.632 1.648 ( 0.000 33.043 0.000) 33.043 2.090 ( 0.000 4.040 0.000) 4.040 2.517 ( 0.000 3.567 0.000) 3.567 2.557 ( 0.000 21.964 0.000) 21.964 2.566 ( -0.000 -5.366 0.000) 5.366 2.634 ( -0.000 -2.959 0.000) 2.959 2.673 ( -0.000 -7.033 0.000) 7.033 2.984 ( -0.000 -3.315 0.000) 3.315 3.063 ( 0.000 7.232 0.000) 7.232 3.093 ( -0.000 -0.510 0.000) 0.510 3.276 ( -0.000 -11.108 0.000) 11.108 3.290 ( 0.000 1.443 0.000) 1.443 3.423 ( -0.000 -0.530 0.000) 0.530 3.854 ( -0.000 -0.114 0.000) 0.114 3.892 ( 0.000 3.486 0.000) 3.486 4.059 ( 0.000 4.179 0.000) 4.179 4.351 ( -0.000 -5.925 0.000) 5.925 4.615 ( 0.000 0.050 0.000) 0.050 4.633 ( -0.000 -4.108 0.000) 4.108 5.120 ( -0.000 -7.020 0.000) 7.020 5.625 ( 0.000 0.062 0.000) 0.062 5.994 ( -0.000 -8.218 0.000) 8.218 6.901 ( 0.000 0.525 0.000) 0.525 7.174 ( 0.000 0.859 0.000) 0.859 12.947 ( -0.000 -0.667 0.000) 0.667 13.192 ( 0.000 1.777 0.000) 1.777 13.403 ( -0.000 -0.330 0.000) 0.330 13.425 ( -0.000 -0.107 0.000) 0.107 ======================= Grid point 30 (20/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 2.310 -0.000 0.000) 2.310 1.854 ( 14.486 -0.000 0.000) 14.486 2.083 ( -6.023 0.000 0.000) 6.023 2.203 ( 13.650 -0.000 0.000) 13.650 2.242 ( -2.035 0.000 0.000) 2.035 2.388 ( 0.877 -0.000 0.000) 0.877 2.530 ( -6.354 0.000 0.000) 6.354 2.775 ( -5.814 0.000 0.000) 5.814 2.802 ( -1.495 0.000 0.000) 1.495 2.825 ( 7.720 -0.000 0.000) 7.720 3.101 ( -3.496 0.000 0.000) 3.496 3.238 ( 3.925 -0.000 0.000) 3.925 3.454 ( -3.024 0.000 0.000) 3.024 3.485 ( 9.274 -0.000 0.000) 9.274 3.595 ( 4.849 -0.000 0.000) 4.849 3.826 ( -4.774 0.000 0.000) 4.774 3.861 ( -5.424 0.000 0.000) 5.424 4.243 ( 1.685 -0.000 0.000) 1.685 4.266 ( -6.347 0.000 0.000) 6.347 4.411 ( 4.934 -0.000 0.000) 4.934 4.699 ( 0.076 -0.000 0.000) 0.076 4.869 ( -7.493 0.000 0.000) 7.493 5.510 ( 2.497 -0.000 0.000) 2.497 5.541 ( -1.413 0.000 0.000) 1.413 6.846 ( 1.268 -0.000 0.000) 1.268 7.097 ( 4.653 -0.000 0.000) 4.653 13.139 ( -3.409 0.000 0.000) 3.409 13.219 ( 0.112 -0.000 0.000) 0.112 13.317 ( 1.043 -0.000 0.000) 1.043 13.503 ( -3.547 0.000 0.000) 3.547 ======================= Grid point 31 (21/100) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.563 10.513 0.000) 10.528 1.901 ( -6.169 12.043 0.000) 13.531 2.064 ( 8.873 -2.521 0.000) 9.224 2.220 ( 1.223 -4.302 0.000) 4.472 2.349 ( -1.495 1.421 0.000) 2.063 2.457 ( 2.246 -6.179 0.000) 6.575 2.515 ( 3.889 -2.899 0.000) 4.851 2.685 ( -5.554 -2.078 0.000) 5.930 2.770 ( -3.093 -2.628 0.000) 4.059 2.939 ( 8.561 2.591 0.000) 8.945 3.025 ( -3.510 3.197 0.000) 4.748 3.268 ( 0.291 6.359 0.000) 6.366 3.392 ( 0.439 2.250 0.000) 2.293 3.534 ( -2.981 -0.307 0.000) 2.997 3.723 ( -4.367 3.477 0.000) 5.582 3.747 ( 1.130 -1.039 0.000) 1.535 3.818 ( 5.931 -5.304 0.000) 7.957 4.131 ( -4.190 4.436 0.000) 6.102 4.264 ( 1.208 3.690 0.000) 3.882 4.487 ( 1.150 -2.793 0.000) 3.020 4.705 ( -4.663 -0.042 0.000) 4.663 4.796 ( -1.500 -7.123 0.000) 7.279 5.537 ( 1.049 -1.545 0.000) 1.868 5.559 ( 2.742 -0.442 0.000) 2.777 6.876 ( 2.308 0.087 0.000) 2.309 7.158 ( 3.463 0.531 0.000) 3.503 13.060 ( -6.498 -0.799 0.000) 6.547 13.226 ( 0.973 0.487 0.000) 1.088 13.357 ( 3.341 0.030 0.000) 3.341 13.451 ( -3.234 -0.231 0.000) 3.243 ======================= Grid point 32 (22/100) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -1.277 17.705 0.000) 17.751 1.645 ( -5.527 16.050 0.000) 16.975 2.201 ( 4.315 -0.533 0.000) 4.348 2.275 ( -2.088 -1.723 0.000) 2.707 2.325 ( -0.809 -7.202 0.000) 7.247 2.516 ( -1.277 -2.553 0.000) 2.855 2.534 ( 0.099 3.629 0.000) 3.630 2.702 ( 2.258 -0.798 0.000) 2.395 2.824 ( 2.810 -8.280 0.000) 8.743 2.916 ( -3.305 3.740 0.000) 4.991 3.051 ( 9.288 4.078 0.000) 10.144 3.144 ( -0.807 10.546 0.000) 10.577 3.330 ( -7.901 0.557 0.000) 7.921 3.490 ( -1.301 6.320 0.000) 6.453 3.538 ( -6.970 3.654 0.000) 7.870 3.792 ( 2.380 -1.427 0.000) 2.775 4.025 ( 1.850 -0.188 0.000) 1.859 4.061 ( 5.403 -3.143 0.000) 6.251 4.226 ( 0.855 5.077 0.000) 5.149 4.494 ( -0.735 -0.328 0.000) 0.805 4.622 ( -8.383 -5.295 0.000) 9.915 4.890 ( 0.755 -7.029 0.000) 7.069 5.601 ( 1.871 -0.402 0.000) 1.914 5.628 ( 4.644 -6.827 0.000) 8.257 6.906 ( 1.611 0.348 0.000) 1.648 7.191 ( 1.859 0.862 0.000) 2.049 12.975 ( -5.248 -0.865 0.000) 5.319 13.234 ( 0.926 0.999 0.000) 1.362 13.402 ( 1.952 -0.042 0.000) 1.952 13.412 ( -1.824 -0.326 0.000) 1.853 ======================= Grid point 33 (23/100) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 19.889 0.000) 19.889 1.409 ( 0.000 17.931 0.000) 17.931 2.180 ( 0.000 3.826 0.000) 3.826 2.236 ( 0.000 16.097 0.000) 16.097 2.389 ( -0.000 -9.909 0.000) 9.909 2.529 ( -0.000 -2.193 0.000) 2.193 2.533 ( -0.000 -3.472 0.000) 3.472 2.676 ( 0.000 5.578 0.000) 5.578 2.867 ( 0.000 2.454 0.000) 2.454 2.961 ( -0.000 -6.270 0.000) 6.270 3.058 ( 0.000 1.200 0.000) 1.200 3.126 ( 0.000 4.876 0.000) 4.876 3.197 ( 0.000 3.830 0.000) 3.830 3.357 ( 0.000 5.163 0.000) 5.163 3.464 ( 0.000 5.083 0.000) 5.083 3.836 ( -0.000 -1.656 0.000) 1.656 3.972 ( 0.000 3.651 0.000) 3.651 4.171 ( 0.000 5.475 0.000) 5.475 4.211 ( -0.000 -6.291 0.000) 6.291 4.540 ( -0.000 -3.968 0.000) 3.968 4.570 ( -0.000 -3.843 0.000) 3.843 4.966 ( -0.000 -6.625 0.000) 6.625 5.621 ( -0.000 -0.384 0.000) 0.384 5.780 ( -0.000 -10.466 0.000) 10.466 6.913 ( 0.000 0.547 0.000) 0.547 7.196 ( 0.000 1.000 0.000) 1.000 12.935 ( -0.000 -0.421 0.000) 0.421 13.229 ( 0.000 1.398 0.000) 1.398 13.396 ( -0.000 -0.253 0.000) 0.253 13.423 ( -0.000 -0.120 0.000) 0.120 ======================= Grid point 40 (24/100) ======================= q-point: ( 0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 0.393 -0.000 0.000) 0.393 1.905 ( -3.961 0.000 0.000) 3.961 2.096 ( -1.293 0.000 0.000) 1.293 2.152 ( 1.015 -0.000 0.000) 1.015 2.289 ( -4.043 0.000 0.000) 4.043 2.466 ( 1.878 -0.000 0.000) 1.878 2.583 ( -4.139 0.000 0.000) 4.139 2.680 ( 11.424 -0.000 0.000) 11.424 2.740 ( 1.519 -0.000 0.000) 1.519 2.962 ( -5.709 0.000 0.000) 5.709 3.093 ( 7.968 -0.000 0.000) 7.968 3.299 ( -4.831 0.000 0.000) 4.831 3.389 ( 0.174 -0.000 0.000) 0.174 3.490 ( 0.157 -0.000 0.000) 0.157 3.615 ( -9.784 0.000 0.000) 9.784 3.761 ( 1.528 -0.000 0.000) 1.528 3.961 ( 12.023 -0.000 0.000) 12.023 4.076 ( -3.048 0.000 0.000) 3.048 4.324 ( -1.221 0.000 0.000) 1.221 4.470 ( -0.353 0.000 0.000) 0.353 4.586 ( -6.864 0.000 0.000) 6.864 4.775 ( 1.858 -0.000 0.000) 1.858 5.537 ( 1.211 -0.000 0.000) 1.211 5.600 ( 2.040 -0.000 0.000) 2.040 6.910 ( 1.705 -0.000 0.000) 1.705 7.201 ( 1.792 -0.000 0.000) 1.792 12.966 ( -4.604 0.000 0.000) 4.604 13.245 ( 0.940 -0.000 0.000) 0.940 13.402 ( 2.252 -0.000 0.000) 2.252 13.408 ( -2.031 0.000 0.000) 2.031 ======================= Grid point 42 (25/100) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.000 13.003 0.000) 13.003 1.782 ( 0.000 15.261 0.000) 15.261 2.153 ( -0.000 -10.419 0.000) 10.419 2.232 ( -0.000 -8.891 0.000) 8.891 2.247 ( 0.000 1.841 0.000) 1.841 2.482 ( -0.000 -1.463 0.000) 1.463 2.553 ( 0.000 0.549 0.000) 0.549 2.786 ( 0.000 3.188 0.000) 3.188 2.789 ( -0.000 -4.073 0.000) 4.073 2.882 ( -0.000 -0.016 0.000) 0.016 3.159 ( 0.000 1.604 0.000) 1.604 3.238 ( 0.000 0.552 0.000) 0.552 3.309 ( 0.000 12.581 0.000) 12.581 3.481 ( 0.000 4.380 0.000) 4.380 3.541 ( -0.000 -2.176 0.000) 2.176 3.787 ( -0.000 -2.167 0.000) 2.167 4.042 ( 0.000 2.141 0.000) 2.141 4.102 ( -0.000 -2.945 0.000) 2.945 4.270 ( 0.000 2.134 0.000) 2.134 4.475 ( -0.000 -1.650 0.000) 1.650 4.521 ( 0.000 1.406 0.000) 1.406 4.826 ( -0.000 -5.644 0.000) 5.644 5.580 ( -0.000 -5.038 0.000) 5.038 5.619 ( -0.000 -0.728 0.000) 0.728 6.922 ( 0.000 0.220 0.000) 0.220 7.213 ( 0.000 0.449 0.000) 0.449 12.929 ( -0.000 -0.138 0.000) 0.138 13.250 ( 0.000 0.524 0.000) 0.524 13.392 ( -0.000 -0.093 0.000) 0.093 13.421 ( -0.000 -0.052 0.000) 0.052 ======================= Grid point 83 (26/100) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 21.741) 21.741 0.458 ( 0.000 0.000 23.215) 23.215 0.678 ( 0.000 0.000 34.177) 34.177 1.842 ( 0.000 0.000 -3.071) 3.071 1.981 ( 0.000 0.000 -1.020) 1.020 2.449 ( 0.000 0.000 1.390) 1.390 2.566 ( 0.000 0.000 -5.578) 5.578 2.758 ( 0.000 0.000 -0.613) 0.613 2.855 ( 0.000 0.000 -1.458) 1.458 2.880 ( 0.000 0.000 -5.425) 5.425 3.007 ( 0.000 0.000 -8.262) 8.262 3.192 ( 0.000 0.000 -3.816) 3.816 3.316 ( 0.000 0.000 4.230) 4.230 3.336 ( 0.000 0.000 6.765) 6.765 3.574 ( 0.000 0.000 -3.769) 3.769 3.812 ( 0.000 0.000 -3.211) 3.211 4.002 ( 0.000 0.000 4.609) 4.609 4.320 ( 0.000 0.000 2.685) 2.685 4.515 ( 0.000 0.000 1.929) 1.929 4.722 ( 0.000 0.000 0.915) 0.915 4.733 ( 0.000 0.000 -0.377) 0.377 5.106 ( 0.000 0.000 0.283) 0.283 5.386 ( 0.000 0.000 -0.655) 0.655 5.595 ( 0.000 0.000 -3.652) 3.652 6.962 ( 0.000 0.000 0.444) 0.444 7.063 ( 0.000 0.000 -0.691) 0.691 12.979 ( 0.000 0.000 0.840) 0.840 13.131 ( 0.000 0.000 -0.850) 0.850 13.368 ( 0.000 0.000 0.749) 0.749 13.523 ( 0.000 0.000 -0.979) 0.979 ======================= Grid point 84 (27/100) ======================= q-point: ( 0.11 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 10.488 -5.864 15.862) 19.900 0.613 ( 10.972 -9.946 16.707) 22.326 1.063 ( 25.837 -15.765 22.522) 37.727 1.918 ( 2.824 -9.356 -3.146) 10.267 2.024 ( 4.164 -1.332 -1.207) 4.536 2.471 ( 1.273 0.515 0.283) 1.402 2.547 ( -2.841 -2.380 -5.563) 6.684 2.742 ( -5.972 2.221 -3.641) 7.338 2.814 ( 4.324 2.011 -5.424) 7.222 2.888 ( -1.172 6.122 -3.530) 7.163 3.026 ( 0.877 -2.660 -3.371) 4.383 3.181 ( 2.708 2.193 -2.690) 4.402 3.308 ( 0.000 0.906 3.119) 3.248 3.400 ( 3.907 -2.898 3.863) 6.212 3.644 ( 4.789 -2.832 -4.115) 6.920 3.786 ( -3.143 0.818 1.434) 3.550 3.953 ( 0.652 9.559 5.336) 10.967 4.115 ( -7.414 2.307 7.642) 10.894 4.486 ( -2.678 1.664 1.851) 3.656 4.593 ( -2.087 1.733 3.702) 4.589 4.837 ( 6.145 3.312 -0.169) 6.983 5.208 ( -5.429 -9.327 -4.508) 11.696 5.410 ( -3.293 -8.009 -1.241) 8.748 5.595 ( -2.147 -2.306 -3.615) 4.795 6.917 ( -2.444 0.551 1.902) 3.146 7.060 ( -2.456 -2.037 -1.050) 3.360 13.126 ( 0.022 0.137 -0.824) 0.835 13.199 ( 14.717 3.617 -9.321) 17.792 13.378 ( 0.670 -0.460 -0.018) 0.813 13.513 ( 1.078 2.666 -1.602) 3.292 ======================= Grid point 85 (28/100) ======================= q-point: ( 0.22 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 16.846 -9.072 6.418) 20.181 0.928 ( 13.863 -10.646 11.224) 20.773 1.649 ( 25.169 -15.363 14.090) 32.681 2.098 ( 3.592 -7.608 -2.684) 8.831 2.133 ( 5.043 -9.596 -2.189) 11.059 2.436 ( -3.864 0.144 -4.630) 6.032 2.536 ( -4.118 -0.045 -0.480) 4.146 2.657 ( -0.772 0.157 -2.628) 2.744 2.768 ( -1.887 5.686 0.108) 5.992 2.857 ( 2.304 1.556 -5.950) 6.567 3.028 ( -1.235 0.563 -0.909) 1.634 3.212 ( 0.862 1.124 -1.877) 2.351 3.317 ( 3.240 1.462 0.868) 3.659 3.481 ( 2.790 -0.466 2.092) 3.518 3.664 ( -0.971 2.168 5.708) 6.182 3.804 ( 3.907 -3.521 -5.173) 7.377 3.867 ( -1.094 5.149 0.656) 5.305 4.087 ( 1.886 -0.945 5.745) 6.120 4.393 ( -4.775 4.342 1.742) 6.685 4.562 ( -1.136 0.644 1.311) 1.851 4.861 ( -0.776 0.744 -0.022) 1.076 5.172 ( -5.690 -2.774 -1.981) 6.633 5.441 ( 0.211 -2.007 -0.135) 2.022 5.583 ( -1.871 -1.868 -2.190) 3.433 6.887 ( -1.010 0.451 0.872) 1.408 7.033 ( -3.877 -2.222 -1.063) 4.594 13.125 ( -0.237 -0.709 0.069) 0.751 13.286 ( 3.904 3.483 -4.167) 6.689 13.377 ( -1.052 0.696 0.378) 1.317 13.513 ( 2.903 2.916 -3.346) 5.304 ======================= Grid point 86 (29/100) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 16.744 -8.157 3.872) 19.023 1.250 ( 12.723 -9.635 7.706) 17.723 2.033 ( 3.805 -2.324 1.955) 4.868 2.162 ( -0.401 -2.443 -0.515) 2.529 2.372 ( 5.323 -6.724 1.670) 8.737 2.391 ( 0.826 -2.440 -3.247) 4.145 2.499 ( 3.024 -8.091 -0.552) 8.655 2.634 ( -2.423 -0.561 3.046) 3.932 2.777 ( 5.062 -1.005 -2.200) 5.610 2.878 ( 1.584 -0.207 -3.617) 3.954 2.998 ( -0.406 2.377 -1.370) 2.773 3.164 ( -2.580 4.117 -3.950) 6.262 3.339 ( 2.141 3.740 4.635) 6.329 3.495 ( -0.511 -2.029 -2.060) 2.936 3.656 ( -1.321 0.980 6.727) 6.925 3.794 ( -1.185 1.705 -1.204) 2.400 3.909 ( 5.170 -0.777 -2.023) 5.606 4.145 ( 2.434 -0.440 1.705) 3.004 4.273 ( -1.884 4.819 1.823) 5.486 4.518 ( -5.446 -0.514 -0.763) 5.523 4.822 ( -0.435 1.369 0.960) 1.728 5.105 ( -5.783 -0.288 -1.704) 6.035 5.466 ( 1.731 0.032 0.733) 1.880 5.587 ( 0.113 -1.217 -0.858) 1.494 6.873 ( 0.005 0.777 0.314) 0.838 6.993 ( -4.165 -2.035 -1.116) 4.768 13.139 ( 0.674 -1.249 0.421) 1.480 13.280 ( -0.899 1.553 -1.811) 2.549 13.345 ( -0.390 2.037 0.990) 2.298 13.527 ( 2.006 1.788 -3.271) 4.233 ======================= Grid point 87 (30/100) ======================= q-point: ( 0.44 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 7.652 -4.502 5.669) 10.534 1.524 ( 10.761 -6.083 3.211) 12.771 1.933 ( -8.252 3.333 -2.124) 9.150 2.100 ( -4.044 2.212 -0.354) 4.623 2.366 ( 0.245 0.360 3.686) 3.711 2.497 ( 1.436 0.253 0.639) 1.592 2.667 ( 1.754 -6.753 -0.512) 6.996 2.765 ( 7.152 -6.175 -2.685) 9.823 2.868 ( 3.328 -2.974 -1.941) 4.867 2.915 ( 0.346 -1.573 -0.388) 1.657 2.960 ( 0.502 2.030 -2.341) 3.139 3.076 ( -1.382 4.432 -3.638) 5.898 3.326 ( 1.661 1.786 2.573) 3.545 3.472 ( -5.655 0.744 2.844) 6.373 3.608 ( -0.255 0.205 5.968) 5.977 3.783 ( -0.039 0.186 -2.823) 2.830 3.963 ( 1.241 1.061 2.798) 3.239 4.145 ( 1.760 1.458 -2.670) 3.515 4.287 ( 4.431 -0.248 0.289) 4.447 4.401 ( -8.654 0.035 -0.515) 8.669 4.862 ( 5.870 -0.084 0.640) 5.906 4.996 ( -7.247 0.884 -1.075) 7.380 5.489 ( 1.039 0.050 1.016) 1.454 5.602 ( 0.330 -0.463 -0.295) 0.640 6.870 ( 0.520 0.576 0.071) 0.779 6.958 ( -2.200 -1.013 -1.161) 2.686 13.172 ( 1.534 -1.289 0.120) 2.008 13.235 ( -2.233 1.109 -0.158) 2.499 13.328 ( 0.243 1.002 0.711) 1.253 13.534 ( 0.641 0.595 -2.926) 3.054 ======================= Grid point 93 (31/100) ======================= q-point: ( 0.11 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 19.576 -0.000 8.649) 21.401 0.822 ( 19.673 -0.000 11.241) 22.658 1.447 ( 30.844 -0.000 16.824) 35.134 1.937 ( 6.064 -0.000 -2.718) 6.646 2.091 ( 4.544 -0.000 -2.331) 5.107 2.439 ( -6.261 0.000 -5.061) 8.051 2.521 ( 3.077 -0.000 0.751) 3.167 2.670 ( -4.676 0.000 -3.502) 5.842 2.877 ( 1.277 -0.000 -8.664) 8.757 2.893 ( -5.155 0.000 4.181) 6.638 2.982 ( 0.091 -0.000 -6.289) 6.290 3.239 ( 1.172 -0.000 -3.705) 3.886 3.333 ( 3.144 -0.000 -0.108) 3.146 3.456 ( 4.560 -0.000 5.430) 7.091 3.722 ( -5.127 0.000 5.833) 7.766 3.736 ( 7.598 -0.000 -5.307) 9.268 3.960 ( -8.022 0.000 3.245) 8.653 4.060 ( 3.983 -0.000 5.624) 6.892 4.445 ( -3.815 0.000 1.397) 4.062 4.565 ( -3.460 0.000 1.503) 3.772 4.881 ( -0.146 0.000 1.505) 1.512 5.081 ( -2.877 0.000 -0.135) 2.880 5.432 ( 4.560 -0.000 -0.184) 4.564 5.559 ( -1.291 0.000 -2.471) 2.788 6.896 ( -0.602 0.000 0.603) 0.852 7.003 ( -3.610 0.000 -0.597) 3.659 13.116 ( -0.490 0.000 0.360) 0.608 13.325 ( 0.511 -0.000 -4.568) 4.597 13.387 ( 0.677 -0.000 -0.033) 0.678 13.561 ( 1.973 -0.000 -6.481) 6.775 ======================= Grid point 94 (32/100) ======================= q-point: ( 0.22 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 20.420 -3.465 4.986) 21.304 1.143 ( 20.258 -0.761 8.075) 21.821 1.929 ( 23.432 -5.521 8.583) 25.558 2.076 ( 4.707 -4.318 -2.381) 6.816 2.142 ( 2.897 -4.231 -2.417) 5.669 2.375 ( -2.359 -1.080 -1.930) 3.233 2.525 ( -1.216 5.091 -0.702) 5.282 2.632 ( -0.405 -2.735 -1.573) 3.181 2.795 ( -2.149 3.362 4.112) 5.730 2.880 ( -0.267 -0.135 -5.326) 5.335 3.010 ( 1.148 -1.046 -4.640) 4.893 3.216 ( -2.317 0.908 -3.312) 4.143 3.394 ( 4.238 1.145 -1.011) 4.505 3.479 ( -2.675 -0.113 2.963) 3.994 3.670 ( 0.232 0.692 5.997) 6.042 3.838 ( -1.118 1.566 -0.445) 1.975 3.872 ( 3.118 -1.771 -2.191) 4.202 4.134 ( 4.674 -0.286 4.910) 6.785 4.370 ( -3.346 2.909 0.600) 4.474 4.496 ( -6.282 -1.017 0.120) 6.365 4.873 ( 0.966 3.052 1.194) 3.417 5.038 ( -6.136 -4.358 -0.553) 7.546 5.483 ( 2.469 1.020 0.077) 2.672 5.557 ( 0.181 -1.125 -1.206) 1.660 6.894 ( 0.843 1.034 -0.220) 1.352 6.951 ( -3.818 -1.556 -0.603) 4.166 13.118 ( 0.450 -0.530 0.903) 1.140 13.299 ( -2.527 0.361 -1.365) 2.895 13.385 ( -0.313 1.052 -0.208) 1.117 13.569 ( 0.406 1.430 -4.754) 4.981 ======================= Grid point 95 (33/100) ======================= q-point: ( 0.33 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 17.715 -4.043 3.974) 18.600 1.442 ( 17.806 0.716 5.976) 18.796 1.999 ( -6.145 3.517 -2.684) 7.572 2.148 ( -1.207 0.758 0.711) 1.592 2.364 ( 0.758 -2.764 -2.896) 4.074 2.434 ( 6.914 -8.205 0.988) 10.775 2.522 ( 9.535 -5.553 2.986) 11.431 2.629 ( 1.196 4.257 2.692) 5.177 2.809 ( 2.368 -4.164 -0.755) 4.849 2.882 ( -0.222 -1.045 -2.690) 2.894 3.023 ( 0.887 2.290 -3.229) 4.057 3.165 ( -1.766 2.111 -4.529) 5.300 3.381 ( -1.821 2.445 3.220) 4.434 3.465 ( -0.434 -0.745 -2.784) 2.915 3.645 ( -1.726 1.983 8.233) 8.642 3.799 ( 0.336 1.354 -1.278) 1.892 3.966 ( 2.814 -1.347 1.041) 3.289 4.185 ( 1.967 1.753 -0.547) 2.691 4.306 ( -0.102 2.125 0.672) 2.232 4.395 ( -6.875 -0.415 -0.230) 6.891 4.863 ( 1.113 0.579 0.487) 1.346 4.980 ( -6.108 -2.268 -0.635) 6.547 5.496 ( 0.616 0.519 0.726) 1.084 5.578 ( 0.294 -1.438 -0.406) 1.523 6.880 ( -1.698 0.241 -0.037) 1.715 6.943 ( 1.405 -0.351 -1.109) 1.824 13.143 ( 1.607 -1.090 0.843) 2.117 13.253 ( -2.516 0.501 -0.346) 2.589 13.358 ( -1.383 1.275 -0.007) 1.881 13.552 ( -0.784 0.863 -3.306) 3.506 ======================= Grid point 96 (34/100) ======================= q-point: ( 0.44 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 4.520 5.323 3.045) 7.619 1.660 ( 8.905 5.076 4.853) 11.341 1.870 ( -0.722 0.348 -1.817) 1.986 2.080 ( -0.565 0.350 2.301) 2.395 2.367 ( -0.586 1.282 0.570) 1.520 2.568 ( 3.400 -1.445 0.397) 3.716 2.601 ( 0.571 -1.926 -1.231) 2.356 2.764 ( 1.802 -8.987 -0.018) 9.166 2.874 ( -0.135 1.414 -1.896) 2.369 2.906 ( 1.104 -4.570 -2.330) 5.247 2.977 ( -1.613 3.607 -1.546) 4.243 3.122 ( 0.570 5.197 -3.243) 6.153 3.337 ( -3.601 2.579 0.827) 4.506 3.444 ( 3.247 -0.671 5.052) 6.043 3.639 ( 2.343 1.540 4.193) 5.045 3.792 ( -0.045 0.873 -2.566) 2.711 3.960 ( -1.954 1.330 3.647) 4.346 4.124 ( -6.741 0.382 -1.241) 6.865 4.310 ( -1.683 1.350 -1.386) 2.565 4.381 ( 6.719 -1.776 -1.109) 7.038 4.846 ( -6.193 -2.007 0.964) 6.581 4.960 ( 2.881 -1.617 -0.798) 3.398 5.492 ( -0.558 0.223 0.882) 1.067 5.592 ( -0.436 -1.269 -0.248) 1.364 6.858 ( -1.024 -0.492 0.294) 1.174 6.983 ( 4.063 1.144 -1.375) 4.440 13.181 ( 0.761 -0.845 -0.115) 1.143 13.219 ( -0.591 0.136 0.314) 0.683 13.322 ( -1.661 0.344 0.498) 1.768 13.527 ( -1.802 -0.068 -2.718) 3.262 ======================= Grid point 97 (35/100) ======================= q-point: (-0.44 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -10.542 11.898 1.738) 15.991 1.533 ( -4.704 15.219 6.058) 17.042 2.010 ( 7.103 -3.714 0.347) 8.024 2.167 ( 6.603 -1.489 0.964) 6.837 2.350 ( 0.271 -0.666 1.927) 2.057 2.541 ( -0.016 7.660 -1.467) 7.799 2.655 ( -0.765 -2.797 -0.417) 2.930 2.740 ( -6.387 3.764 -2.943) 7.976 2.804 ( -5.276 3.436 -1.864) 6.567 2.912 ( -2.398 -0.487 1.364) 2.801 2.986 ( 2.687 3.695 -1.357) 4.766 3.049 ( -0.788 -1.546 -1.673) 2.411 3.277 ( -1.432 -0.933 2.211) 2.794 3.554 ( 3.527 1.142 0.415) 3.731 3.626 ( 0.253 0.721 5.802) 5.852 3.779 ( -1.324 -0.248 -3.200) 3.472 3.918 ( -1.716 1.276 0.621) 2.227 4.080 ( -0.886 -5.819 0.619) 5.918 4.248 ( -2.920 2.143 0.514) 3.658 4.507 ( 4.057 -1.708 -2.298) 4.965 4.798 ( -0.028 -1.151 1.535) 1.919 5.045 ( 2.039 -5.003 -1.351) 5.569 5.481 ( 0.459 1.038 0.567) 1.268 5.596 ( -0.090 -0.638 -0.655) 0.919 6.861 ( 0.741 -0.328 0.683) 1.060 7.036 ( 4.607 1.749 -1.450) 5.137 13.165 ( -1.397 0.799 -0.401) 1.658 13.231 ( -1.622 -2.207 -0.465) 2.778 13.318 ( 1.575 -0.479 0.973) 1.913 13.498 ( -2.655 -0.884 -2.451) 3.720 ======================= Grid point 98 (36/100) ======================= q-point: (-0.33 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -10.752 14.716 3.086) 18.485 1.250 ( -7.953 17.006 8.538) 20.624 1.988 ( -8.352 12.010 7.359) 16.375 2.180 ( -3.088 4.114 1.362) 5.321 2.400 ( 2.469 0.943 -5.620) 6.211 2.484 ( 6.438 3.162 -0.124) 7.174 2.561 ( -3.096 10.984 -3.385) 11.903 2.672 ( -0.973 0.766 0.265) 1.267 2.706 ( -1.975 -0.445 -2.533) 3.243 2.851 ( -2.357 2.123 0.285) 3.185 2.973 ( -0.209 -2.161 -1.113) 2.439 3.154 ( 3.088 -5.673 -1.849) 6.719 3.275 ( -1.117 -1.314 4.257) 4.593 3.477 ( -6.028 0.882 -0.211) 6.095 3.643 ( -2.574 -0.866 5.947) 6.538 3.778 ( 0.358 -2.497 -2.221) 3.361 3.880 ( -0.760 3.471 -4.767) 5.945 4.105 ( -2.896 0.064 1.941) 3.487 4.272 ( 4.972 -5.621 2.957) 8.066 4.537 ( -0.405 -1.446 0.472) 1.574 4.841 ( 0.345 -1.482 -0.190) 1.533 5.123 ( 0.676 -5.706 -1.393) 5.913 5.502 ( 5.169 2.302 -1.037) 5.753 5.619 ( 3.758 0.630 -2.130) 4.366 6.882 ( 1.664 0.010 1.131) 2.012 7.082 ( 3.959 2.009 -1.476) 4.679 13.134 ( -2.699 -0.655 -0.883) 2.914 13.208 ( -4.078 -2.153 -0.875) 4.694 13.364 ( 2.668 -0.480 0.229) 2.720 13.467 ( -2.781 -1.389 -1.682) 3.534 ======================= Grid point 99 (37/100) ======================= q-point: (-0.22 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -6.933 16.513 6.646) 19.102 0.937 ( -7.224 17.517 11.379) 22.102 1.571 ( -12.698 26.519 15.780) 33.369 2.075 ( -3.704 3.409 -0.825) 5.101 2.277 ( -0.945 20.284 -4.357) 20.768 2.479 ( 1.166 1.102 -1.594) 2.261 2.583 ( -0.593 0.421 -3.737) 3.807 2.640 ( 1.571 -5.437 -2.999) 6.404 2.744 ( -2.177 -4.287 -1.522) 5.044 2.844 ( 6.428 2.472 -1.829) 7.126 3.006 ( -0.399 -3.367 -0.891) 3.506 3.168 ( -5.294 0.400 -2.677) 5.946 3.291 ( 2.007 -0.559 3.490) 4.065 3.412 ( -3.894 -2.682 1.890) 5.092 3.627 ( -1.960 -5.357 8.592) 10.313 3.796 ( -1.456 2.040 -5.057) 5.644 3.823 ( -0.503 0.311 -3.049) 3.106 4.074 ( -0.512 -0.732 4.211) 4.305 4.410 ( 3.286 -5.107 2.234) 6.470 4.569 ( 3.316 -1.177 2.495) 4.314 4.796 ( -7.478 -1.375 0.489) 7.619 5.189 ( -0.150 -5.265 -1.346) 5.436 5.563 ( 4.297 2.165 -3.221) 5.790 5.719 ( 12.521 4.870 -8.671) 15.990 6.909 ( 1.700 -0.062 1.795) 2.473 7.112 ( 2.764 2.116 -1.755) 3.899 13.072 ( -9.508 -3.723 -1.784) 10.366 13.166 ( -1.444 0.908 -0.996) 1.976 13.386 ( -0.149 0.201 -0.861) 0.897 13.459 ( -0.276 -1.836 0.583) 1.946 ======================= Grid point 100 (38/100) ======================= q-point: (-0.11 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 14.750 12.918) 19.607 0.678 ( 0.000 16.429 15.326) 22.468 1.133 ( 0.000 29.813 22.157) 37.145 2.011 ( 0.000 2.567 -0.960) 2.741 2.052 ( 0.000 17.658 -3.592) 18.019 2.463 ( 0.000 1.399 0.846) 1.635 2.569 ( -0.000 -0.168 -4.477) 4.480 2.722 ( -0.000 -2.676 -0.295) 2.692 2.767 ( -0.000 -7.401 -6.348) 9.751 2.908 ( 0.000 4.268 -1.548) 4.540 2.997 ( -0.000 -0.876 -3.481) 3.590 3.122 ( -0.000 -3.359 -1.491) 3.675 3.315 ( 0.000 0.064 3.912) 3.913 3.389 ( 0.000 0.805 2.070) 2.221 3.650 ( 0.000 2.199 -0.906) 2.379 3.810 ( -0.000 -9.749 7.321) 12.192 3.815 ( 0.000 0.231 -3.388) 3.396 4.109 ( -0.000 -5.434 6.708) 8.633 4.477 ( -0.000 -3.344 2.001) 3.897 4.642 ( 0.000 1.118 5.262) 5.380 4.704 ( -0.000 -2.506 -0.413) 2.539 5.237 ( -0.000 -3.488 -1.955) 3.998 5.573 ( 0.000 2.536 -4.748) 5.383 5.770 ( 0.000 12.530 -19.448) 23.135 6.933 ( -0.000 -1.100 2.130) 2.397 7.113 ( 0.000 2.413 -2.646) 3.582 12.972 ( -0.000 -0.559 0.939) 1.093 13.146 ( 0.000 1.240 -0.996) 1.591 13.377 ( 0.000 0.481 -0.291) 0.562 13.482 ( -0.000 -2.207 1.239) 2.531 ======================= Grid point 103 (39/100) ======================= q-point: ( 0.22 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 19.259 -0.000 4.161) 19.703 1.467 ( 20.433 -0.000 5.812) 21.244 2.073 ( -3.544 0.000 -3.229) 4.795 2.133 ( 7.625 -0.000 -1.437) 7.759 2.261 ( 14.250 -0.000 4.324) 14.891 2.318 ( -5.062 0.000 0.981) 5.156 2.570 ( 0.555 -0.000 -3.230) 3.277 2.636 ( 6.438 -0.000 0.201) 6.441 2.775 ( -2.089 0.000 6.299) 6.637 2.863 ( -1.155 0.000 -3.577) 3.759 3.054 ( 4.333 -0.000 -5.922) 7.338 3.171 ( -3.405 0.000 -3.647) 4.990 3.413 ( -4.264 0.000 3.114) 5.280 3.454 ( 2.151 -0.000 -3.047) 3.730 3.669 ( -2.243 0.000 7.477) 7.806 3.829 ( 1.422 -0.000 0.434) 1.487 3.932 ( 3.664 -0.000 -1.396) 3.921 4.201 ( 3.813 -0.000 2.703) 4.674 4.356 ( -0.607 0.000 -0.761) 0.973 4.380 ( -7.654 0.000 -0.031) 7.654 4.886 ( -8.607 0.000 0.079) 8.607 4.931 ( 2.076 -0.000 0.253) 2.091 5.505 ( -0.240 0.000 0.486) 0.542 5.557 ( 0.482 -0.000 -0.514) 0.705 6.882 ( -3.216 0.000 -0.035) 3.216 6.940 ( 3.523 -0.000 -1.146) 3.705 13.130 ( 1.524 -0.000 1.122) 1.893 13.259 ( -2.507 0.000 -0.327) 2.529 13.373 ( -1.970 0.000 -0.397) 2.009 13.563 ( -1.648 0.000 -3.555) 3.919 ======================= Grid point 104 (40/100) ======================= q-point: ( 0.33 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 15.604 -0.813 2.842) 15.882 1.731 ( 13.728 1.786 3.778) 14.350 2.004 ( 1.203 8.221 -0.004) 8.309 2.143 ( -3.857 5.784 2.186) 7.288 2.318 ( 1.157 -8.663 -0.992) 8.796 2.408 ( 0.546 -5.119 -0.707) 5.196 2.584 ( 1.650 -1.692 -1.263) 2.679 2.734 ( 3.087 3.745 3.277) 5.856 2.791 ( 3.629 -4.365 0.185) 5.680 2.850 ( -1.555 -1.613 -1.700) 2.812 3.077 ( -0.005 4.573 -3.362) 5.676 3.162 ( 2.037 -1.814 -3.887) 4.749 3.383 ( 1.738 1.048 1.062) 2.291 3.458 ( -0.917 1.248 -0.455) 1.614 3.633 ( -0.922 -1.258 5.297) 5.522 3.844 ( 1.248 3.417 0.676) 3.700 3.960 ( -1.460 -1.735 2.138) 3.117 4.210 ( -4.537 5.913 -0.564) 7.474 4.302 ( 2.298 -2.490 -1.073) 3.554 4.354 ( -0.383 -0.309 -1.465) 1.545 4.782 ( -5.711 -2.647 1.256) 6.419 4.940 ( -1.299 -0.330 -0.370) 1.391 5.496 ( -0.199 0.130 0.662) 0.703 5.562 ( -0.679 -0.984 -0.255) 1.222 6.850 ( -0.886 -0.175 0.451) 1.010 7.003 ( 4.700 0.501 -1.558) 4.977 13.159 ( 1.258 -0.663 0.699) 1.584 13.227 ( -1.354 0.263 -0.037) 1.380 13.332 ( -2.484 0.342 -0.078) 2.509 13.528 ( -2.614 0.076 -2.644) 3.719 ======================= Grid point 105 (41/100) ======================= q-point: (-0.56 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -3.163 11.023 0.523) 11.480 1.871 ( 0.725 11.038 2.863) 11.426 1.936 ( 8.186 1.058 2.372) 8.588 2.125 ( 8.302 -0.653 3.007) 8.853 2.366 ( -1.075 0.297 -0.208) 1.134 2.493 ( 0.771 -9.134 -2.531) 9.509 2.628 ( -3.781 -6.170 0.391) 7.247 2.730 ( 2.781 4.382 -0.361) 5.202 2.819 ( -2.753 -1.967 -1.530) 3.714 2.888 ( 0.849 -4.443 1.203) 4.681 3.002 ( -1.913 5.519 -1.649) 6.069 3.201 ( 2.405 4.337 -1.260) 5.117 3.320 ( -2.773 5.333 -0.336) 6.021 3.523 ( 6.689 -1.742 2.787) 7.453 3.673 ( 0.806 -1.811 -0.550) 2.057 3.789 ( -1.988 3.394 1.624) 4.255 3.940 ( -3.524 -3.125 3.332) 5.769 4.051 ( -2.490 7.894 -0.533) 8.294 4.290 ( -4.070 0.685 -1.174) 4.291 4.444 ( 4.961 -3.686 -3.390) 7.050 4.761 ( -0.985 -2.323 2.243) 3.376 4.925 ( -3.141 -4.797 -0.460) 5.752 5.501 ( 1.430 0.741 0.204) 1.624 5.563 ( -0.787 -1.897 -0.504) 2.114 6.857 ( 1.335 -0.091 0.898) 1.612 7.068 ( 4.666 1.063 -1.660) 5.065 13.157 ( -3.322 -1.108 -0.130) 3.504 13.212 ( -0.328 0.248 0.046) 0.414 13.315 ( 1.281 0.102 0.328) 1.327 13.485 ( -3.041 -0.331 -2.155) 3.742 ======================= Grid point 106 (42/100) ======================= q-point: (-0.44 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -5.706 16.260 0.680) 17.245 1.627 ( -7.019 16.278 5.902) 18.683 2.098 ( 6.741 -0.237 -0.049) 6.745 2.249 ( 3.505 0.947 0.294) 3.643 2.367 ( 3.037 -1.785 1.244) 3.736 2.561 ( -3.322 1.641 0.166) 3.709 2.590 ( -3.285 -5.032 -0.943) 6.083 2.714 ( -1.600 0.666 -1.563) 2.334 2.807 ( 2.682 3.913 -3.056) 5.644 2.895 ( -1.897 4.039 1.163) 4.612 2.987 ( 2.088 -5.856 2.917) 6.868 3.088 ( -1.781 9.301 1.365) 9.568 3.299 ( 2.515 2.957 -1.478) 4.154 3.539 ( -9.305 2.851 0.093) 9.732 3.616 ( -1.898 0.528 2.564) 3.234 3.760 ( -0.180 0.700 -0.974) 1.213 3.969 ( 2.322 2.804 -1.569) 3.964 4.026 ( 3.658 -4.404 1.219) 5.853 4.218 ( -2.685 0.271 0.788) 2.812 4.503 ( -0.273 -1.543 -1.322) 2.050 4.785 ( -1.868 -3.534 1.056) 4.134 4.969 ( -0.366 -7.720 -0.215) 7.731 5.534 ( 4.201 0.684 -0.939) 4.358 5.593 ( 2.035 -2.607 -1.673) 3.706 6.885 ( 2.200 0.194 1.254) 2.540 7.120 ( 3.693 1.363 -1.618) 4.256 13.094 ( -6.396 -1.915 -0.100) 6.678 13.205 ( 0.044 0.792 -0.339) 0.863 13.356 ( 3.023 -0.215 -0.072) 3.032 13.445 ( -2.764 -0.693 -1.553) 3.245 ======================= Grid point 107 (43/100) ======================= q-point: (-0.33 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -3.544 18.590 2.088) 19.040 1.330 ( -6.426 17.484 7.247) 19.988 2.086 ( 0.718 13.384 4.404) 14.108 2.185 ( -4.341 9.233 4.243) 11.049 2.446 ( 2.156 -2.968 -4.765) 6.013 2.498 ( -0.762 -2.646 -4.057) 4.904 2.595 ( -1.537 -1.246 1.208) 2.318 2.677 ( -1.365 1.695 1.140) 2.457 2.749 ( -0.405 11.127 -2.435) 11.397 2.894 ( 4.228 1.909 -1.828) 4.986 2.974 ( 2.529 2.512 -0.231) 3.572 3.144 ( 3.348 -4.280 2.017) 5.796 3.285 ( -1.486 1.670 1.947) 2.965 3.353 ( -6.938 0.691 0.718) 7.009 3.545 ( -7.026 -1.761 4.782) 8.680 3.785 ( 2.360 -0.709 -3.153) 4.002 3.923 ( -1.416 5.205 -4.007) 6.720 4.086 ( 0.402 1.313 -0.560) 1.483 4.276 ( 3.649 -6.412 2.891) 7.924 4.528 ( 2.352 -2.285 0.965) 3.418 4.749 ( -7.482 -3.468 1.484) 8.379 5.051 ( -0.094 -6.758 0.169) 6.761 5.586 ( 2.558 0.469 -1.776) 3.149 5.716 ( 8.322 -4.219 -6.231) 11.220 6.913 ( 1.617 0.362 1.612) 2.312 7.150 ( 2.167 1.416 -1.635) 3.062 13.012 ( -6.657 -1.830 0.385) 6.914 13.195 ( 0.175 1.385 -1.022) 1.730 13.388 ( 0.268 0.035 -1.029) 1.064 13.428 ( -0.111 -1.091 0.065) 1.099 ======================= Grid point 108 (44/100) ======================= q-point: (-0.22 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 19.178 4.288) 19.652 1.075 ( 0.000 18.395 8.952) 20.457 1.810 ( 0.000 29.629 14.322) 32.909 2.085 ( 0.000 3.891 -1.004) 4.018 2.479 ( -0.000 -2.021 -3.116) 3.713 2.493 ( 0.000 14.986 -8.452) 17.205 2.570 ( 0.000 1.453 0.389) 1.504 2.637 ( 0.000 0.189 -1.356) 1.369 2.659 ( -0.000 -2.183 2.208) 3.105 2.941 ( -0.000 -3.624 -2.288) 4.286 3.030 ( 0.000 6.342 -2.859) 6.957 3.083 ( 0.000 0.029 -1.702) 1.702 3.325 ( -0.000 -6.995 2.802) 7.535 3.326 ( 0.000 1.150 3.172) 3.374 3.517 ( -0.000 -6.457 8.612) 10.764 3.816 ( -0.000 -0.252 -3.742) 3.751 3.843 ( 0.000 5.434 -4.431) 7.011 4.068 ( 0.000 1.027 0.775) 1.287 4.374 ( -0.000 -5.791 2.216) 6.200 4.628 ( -0.000 -4.197 -0.544) 4.232 4.665 ( -0.000 -0.105 4.691) 4.692 5.119 ( -0.000 -6.322 -0.105) 6.323 5.601 ( 0.000 0.604 -2.426) 2.500 5.850 ( -0.000 -3.109 -12.009) 12.405 6.924 ( 0.000 0.110 1.937) 1.940 7.153 ( 0.000 1.375 -1.915) 2.358 12.959 ( -0.000 -0.579 1.138) 1.276 13.179 ( 0.000 1.623 -1.314) 2.088 13.384 ( 0.000 0.127 -0.809) 0.819 13.445 ( -0.000 -1.241 0.736) 1.443 ======================= Grid point 113 (45/100) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 2.280 -0.000 2.296) 3.236 1.858 ( 12.205 -0.000 0.410) 12.212 2.105 ( -5.092 0.000 2.231) 5.559 2.232 ( 12.475 -0.000 2.814) 12.789 2.237 ( -1.450 0.000 -0.376) 1.498 2.373 ( 0.270 -0.000 -0.901) 0.941 2.528 ( -4.857 0.000 0.015) 4.857 2.770 ( -4.068 0.000 -0.948) 4.177 2.822 ( 6.017 -0.000 -0.488) 6.037 2.826 ( -0.761 0.000 1.768) 1.924 3.077 ( -2.705 0.000 -2.277) 3.536 3.216 ( 5.538 -0.000 -2.145) 5.939 3.445 ( -2.009 0.000 -0.673) 2.119 3.486 ( 7.980 -0.000 -0.317) 7.986 3.608 ( 0.450 -0.000 2.311) 2.354 3.866 ( -1.819 0.000 3.692) 4.116 3.885 ( -5.832 0.000 2.102) 6.199 4.232 ( 0.876 -0.000 -1.068) 1.381 4.249 ( -5.841 0.000 -1.834) 6.123 4.384 ( 4.606 -0.000 -2.527) 5.253 4.721 ( 0.073 -0.000 1.996) 1.998 4.870 ( -7.055 0.000 0.077) 7.056 5.512 ( 2.067 -0.000 0.117) 2.071 5.536 ( -1.721 0.000 -0.447) 1.778 6.856 ( 1.552 -0.000 0.968) 1.829 7.080 ( 4.641 -0.000 -1.738) 4.956 13.143 ( -3.473 0.000 0.387) 3.495 13.217 ( -0.111 0.000 -0.231) 0.256 13.317 ( 0.994 -0.000 0.058) 0.995 13.482 ( -3.218 0.000 -2.067) 3.825 ======================= Grid point 114 (46/100) ======================= q-point: (-0.56 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -1.000 12.145 0.329) 12.191 1.931 ( -5.540 10.160 3.428) 12.069 2.048 ( 5.965 -3.708 -1.527) 7.187 2.217 ( -0.383 -3.745 -0.098) 3.766 2.346 ( -1.662 -0.018 -0.329) 1.694 2.439 ( 2.576 -5.846 -0.534) 6.411 2.546 ( 6.055 -1.675 3.065) 6.990 2.692 ( -5.831 -1.006 -0.671) 5.956 2.821 ( -0.145 -2.301 4.283) 4.864 2.917 ( 6.309 1.871 -1.949) 6.863 3.022 ( -1.161 2.902 -0.488) 3.164 3.281 ( 1.771 4.140 0.983) 4.609 3.372 ( -0.095 5.234 -1.342) 5.404 3.527 ( -3.797 -1.606 -0.600) 4.166 3.672 ( 1.293 0.849 -2.155) 2.653 3.782 ( -6.093 -1.147 1.402) 6.356 3.876 ( 5.631 -1.487 4.920) 7.624 4.127 ( -3.339 4.062 -0.458) 5.278 4.245 ( 0.602 3.120 -1.809) 3.657 4.460 ( 1.814 -2.578 -2.492) 4.018 4.724 ( -5.313 -0.426 1.646) 5.578 4.804 ( -0.545 -6.589 0.707) 6.649 5.523 ( -0.015 -1.501 -1.238) 1.946 5.553 ( 2.610 -0.232 -0.532) 2.674 6.889 ( 2.490 0.096 1.305) 2.813 7.141 ( 3.516 0.513 -1.693) 3.936 13.066 ( -6.141 -0.644 0.605) 6.205 13.220 ( 0.545 0.395 -0.692) 0.966 13.354 ( 2.982 -0.040 -0.298) 2.997 13.435 ( -2.857 -0.225 -1.561) 3.263 ======================= Grid point 115 (47/100) ======================= q-point: (-0.44 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -1.475 17.708 -0.120) 17.769 1.688 ( -5.968 14.611 4.388) 16.382 2.171 ( 2.892 -1.768 -2.663) 4.311 2.255 ( -0.264 -4.303 -2.420) 4.944 2.332 ( -2.274 -5.280 0.920) 5.822 2.515 ( 0.036 -3.725 0.538) 3.764 2.580 ( -1.369 3.388 2.449) 4.399 2.697 ( 5.115 -0.579 0.377) 5.162 2.846 ( -1.270 2.507 1.174) 3.045 2.938 ( 0.867 -2.910 2.876) 4.182 3.047 ( 7.936 5.229 -0.914) 9.548 3.179 ( 0.613 9.208 3.759) 9.965 3.308 ( -7.083 0.425 -1.709) 7.299 3.479 ( -1.797 5.797 -0.799) 6.122 3.552 ( -6.698 2.259 1.161) 7.164 3.770 ( 0.664 -1.008 -2.197) 2.507 4.003 ( 1.428 1.156 -1.526) 2.388 4.096 ( 5.386 -1.718 2.191) 6.064 4.209 ( 0.162 3.364 -1.305) 3.612 4.485 ( -0.110 -1.482 -1.062) 1.827 4.643 ( -7.737 -5.062 2.096) 9.480 4.903 ( 1.382 -6.665 1.123) 6.899 5.584 ( 2.105 -4.000 -2.824) 5.330 5.595 ( 2.895 -1.941 -1.779) 3.913 6.921 ( 1.726 0.306 1.515) 2.317 7.175 ( 1.899 0.860 -1.601) 2.628 12.985 ( -4.841 -0.705 1.034) 5.000 13.221 ( 0.444 0.886 -1.324) 1.654 13.390 ( 0.563 0.140 -1.017) 1.170 13.408 ( -0.224 -0.707 -0.533) 0.914 ======================= Grid point 116 (48/100) ======================= q-point: (-0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 19.189 0.846) 19.208 1.464 ( 0.000 16.541 5.412) 17.404 2.166 ( 0.000 2.875 -1.843) 3.414 2.289 ( 0.000 6.167 2.977) 6.848 2.371 ( -0.000 -6.656 -0.782) 6.701 2.519 ( 0.000 3.689 -1.053) 3.836 2.548 ( -0.000 -3.031 1.008) 3.194 2.714 ( 0.000 5.733 3.880) 6.923 2.792 ( 0.000 0.601 -3.825) 3.872 2.955 ( 0.000 3.593 -1.150) 3.772 3.122 ( 0.000 0.327 2.561) 2.581 3.156 ( 0.000 4.301 -3.563) 5.585 3.175 ( 0.000 0.274 6.139) 6.145 3.378 ( 0.000 3.781 1.688) 4.140 3.473 ( 0.000 3.171 1.315) 3.433 3.798 ( -0.000 -1.544 -3.823) 4.123 3.956 ( 0.000 4.446 -1.753) 4.779 4.136 ( 0.000 4.887 -3.300) 5.897 4.237 ( -0.000 -6.111 2.548) 6.621 4.532 ( -0.000 -4.136 -0.823) 4.217 4.614 ( -0.000 -4.405 4.165) 6.062 4.980 ( -0.000 -6.072 1.252) 6.200 5.606 ( -0.000 -0.098 -1.496) 1.499 5.709 ( -0.000 -8.288 -6.411) 10.478 6.931 ( 0.000 0.411 1.664) 1.714 7.180 ( 0.000 1.065 -1.587) 1.912 12.948 ( -0.000 -0.359 1.312) 1.360 13.212 ( 0.000 1.279 -1.624) 2.067 13.385 ( -0.000 -0.002 -0.844) 0.844 13.424 ( -0.000 -0.749 -0.187) 0.772 ======================= Grid point 123 (49/100) ======================= q-point: ( 0.44 -0.56 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.194 -0.000 1.206) 1.221 1.920 ( -4.988 0.000 1.744) 5.284 2.055 ( 1.798 -0.000 -5.078) 5.387 2.119 ( -3.725 0.000 -0.910) 3.834 2.303 ( -2.560 0.000 1.627) 3.033 2.455 ( 2.994 -0.000 -0.260) 3.005 2.592 ( -5.071 0.000 -0.355) 5.084 2.710 ( 10.652 -0.000 2.482) 10.937 2.832 ( 3.592 -0.000 7.950) 8.724 2.940 ( -4.134 0.000 -1.944) 4.568 3.102 ( 7.811 -0.000 0.743) 7.846 3.284 ( -5.976 0.000 -1.408) 6.140 3.397 ( 0.116 -0.000 1.126) 1.132 3.489 ( 1.596 -0.000 -0.088) 1.598 3.613 ( -10.607 0.000 -0.283) 10.611 3.730 ( 1.870 -0.000 -2.775) 3.346 4.004 ( 10.101 -0.000 3.954) 10.847 4.075 ( -2.911 0.000 -0.108) 2.913 4.297 ( -1.005 0.000 -2.539) 2.731 4.455 ( 0.027 -0.000 -1.509) 1.509 4.599 ( -6.983 0.000 1.234) 7.091 4.795 ( 2.164 -0.000 1.569) 2.673 5.511 ( 0.423 -0.000 -2.298) 2.337 5.592 ( 1.917 -0.000 -0.818) 2.085 6.925 ( 1.783 -0.000 1.487) 2.322 7.185 ( 1.842 -0.000 -1.620) 2.453 12.978 ( -4.320 0.000 1.188) 4.481 13.231 ( 0.496 -0.000 -1.447) 1.529 13.394 ( 2.028 -0.000 -0.782) 2.174 13.398 ( -1.662 0.000 -0.983) 1.931 ======================= Grid point 125 (50/100) ======================= q-point: (-0.44 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 16.045 -0.516) 16.053 1.786 ( 0.000 11.642 2.494) 11.906 2.130 ( -0.000 -6.922 -1.929) 7.186 2.167 ( -0.000 -10.740 -5.053) 11.870 2.281 ( 0.000 0.063 3.075) 3.075 2.490 ( -0.000 -1.729 0.684) 1.860 2.557 ( -0.000 -1.198 -0.502) 1.298 2.825 ( 0.000 3.228 3.863) 5.035 2.837 ( 0.000 2.290 -0.422) 2.329 2.903 ( -0.000 -3.756 6.410) 7.429 3.178 ( 0.000 0.452 1.704) 1.763 3.209 ( 0.000 0.901 -2.682) 2.830 3.324 ( 0.000 12.383 1.853) 12.521 3.472 ( 0.000 3.435 -0.887) 3.548 3.543 ( -0.000 -1.514 0.186) 1.525 3.754 ( -0.000 -1.832 -3.274) 3.752 4.037 ( 0.000 2.747 -0.537) 2.799 4.131 ( -0.000 -2.837 2.870) 4.036 4.245 ( 0.000 2.770 -2.437) 3.689 4.463 ( -0.000 -1.766 -1.163) 2.115 4.538 ( -0.000 -0.100 1.763) 1.766 4.848 ( -0.000 -5.463 1.756) 5.739 5.543 ( -0.000 -4.558 -3.342) 5.652 5.608 ( -0.000 -0.234 -1.037) 1.063 6.938 ( 0.000 0.187 1.552) 1.563 7.197 ( 0.000 0.443 -1.576) 1.637 12.943 ( -0.000 -0.116 1.408) 1.413 13.232 ( 0.000 0.480 -1.808) 1.870 13.385 ( 0.000 0.007 -0.700) 0.700 13.412 ( -0.000 -0.281 -0.851) 0.896 ======================= Grid point 166 (51/100) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 0.000 20.441) 20.441 0.899 ( 0.000 0.000 21.972) 21.972 1.319 ( 0.000 0.000 31.155) 31.155 1.741 ( 0.000 0.000 -7.407) 7.407 1.901 ( 0.000 0.000 -8.236) 8.236 2.482 ( 0.000 0.000 -1.814) 1.814 2.484 ( 0.000 0.000 2.002) 2.002 2.701 ( 0.000 0.000 -13.139) 13.139 2.741 ( 0.000 0.000 -1.063) 1.063 2.812 ( 0.000 0.000 -2.805) 2.805 2.882 ( 0.000 0.000 -3.949) 3.949 3.090 ( 0.000 0.000 -6.499) 6.499 3.411 ( 0.000 0.000 5.194) 5.194 3.439 ( 0.000 0.000 3.756) 3.756 3.513 ( 0.000 0.000 -1.913) 1.913 3.727 ( 0.000 0.000 -5.161) 5.161 4.105 ( 0.000 0.000 5.611) 5.611 4.355 ( 0.000 0.000 -0.061) 0.061 4.566 ( 0.000 0.000 3.108) 3.108 4.718 ( 0.000 0.000 -1.218) 1.218 4.779 ( 0.000 0.000 5.450) 5.450 5.106 ( 0.000 0.000 -0.662) 0.662 5.370 ( 0.000 0.000 -0.814) 0.814 5.499 ( 0.000 0.000 -5.774) 5.774 6.975 ( 0.000 0.000 0.856) 0.856 7.045 ( 0.000 0.000 -1.171) 1.171 13.002 ( 0.000 0.000 1.515) 1.515 13.108 ( 0.000 0.000 -1.528) 1.528 13.390 ( 0.000 0.000 1.408) 1.408 13.497 ( 0.000 0.000 -1.693) 1.693 ======================= Grid point 167 (52/100) ======================= q-point: ( 0.11 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 5.066 -1.517 20.636) 21.303 0.972 ( 5.666 -7.668 19.233) 21.467 1.538 ( 16.658 -10.944 24.765) 31.789 1.816 ( 3.377 -8.440 -7.469) 11.766 1.936 ( 2.889 -1.684 -8.770) 9.386 2.437 ( -4.238 0.381 -2.075) 4.734 2.512 ( 1.578 -1.570 0.925) 2.411 2.642 ( -3.011 1.733 -6.871) 7.699 2.735 ( 0.257 0.421 -2.987) 3.027 2.820 ( -0.136 4.199 -2.489) 4.883 2.949 ( 4.089 -5.563 -4.848) 8.437 3.088 ( 1.752 1.522 -6.208) 6.628 3.389 ( -2.366 0.838 5.009) 5.602 3.474 ( 3.967 -0.248 3.089) 5.034 3.565 ( 4.482 -2.013 -2.882) 5.696 3.732 ( -0.029 0.556 -5.070) 5.100 4.077 ( 0.333 6.928 6.171) 9.284 4.230 ( -7.362 2.896 3.433) 8.624 4.536 ( -2.804 1.452 3.136) 4.451 4.657 ( -3.691 1.731 2.141) 4.605 4.844 ( 5.318 1.634 1.842) 5.860 5.135 ( -2.032 -4.351 -3.268) 5.809 5.391 ( 0.815 -2.637 -0.702) 2.848 5.507 ( -0.441 -2.023 -4.956) 5.371 6.949 ( -2.460 0.235 1.485) 2.883 7.036 ( -2.066 -1.174 -1.372) 2.744 13.085 ( 8.016 1.246 -1.923) 8.337 13.118 ( 1.680 -0.866 -1.329) 2.310 13.389 ( 0.040 0.160 1.017) 1.031 13.483 ( -0.947 0.879 -1.636) 2.084 ======================= Grid point 168 (53/100) ======================= q-point: ( 0.22 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 10.824 -5.675 15.619) 19.832 1.199 ( 10.065 -9.260 15.614) 20.756 1.913 ( 9.849 -7.451 4.366) 13.099 2.014 ( 4.950 -8.904 -5.742) 11.695 2.043 ( 10.597 -11.330 -0.760) 15.532 2.374 ( -3.240 -0.428 -0.877) 3.383 2.521 ( -1.797 1.083 -1.073) 2.356 2.622 ( 1.586 -1.853 -1.520) 2.874 2.743 ( 1.449 2.352 -2.712) 3.871 2.772 ( 0.319 1.273 -0.451) 1.387 3.007 ( -0.486 0.065 -2.513) 2.560 3.154 ( 3.910 -2.278 -4.616) 6.464 3.327 ( -2.470 1.226 1.579) 3.177 3.528 ( 1.551 2.272 2.061) 3.437 3.665 ( 3.843 -0.660 -2.989) 4.913 3.710 ( 1.681 -0.582 -4.959) 5.268 3.974 ( -1.383 6.566 8.193) 10.590 4.177 ( 1.142 0.687 2.994) 3.277 4.442 ( -5.619 3.578 3.205) 7.392 4.583 ( -3.950 1.389 0.447) 4.211 4.871 ( 0.383 1.441 1.461) 2.088 5.116 ( -3.768 -1.180 -3.802) 5.481 5.439 ( 1.988 -1.653 0.100) 2.587 5.530 ( 0.316 -2.282 -2.961) 3.752 6.910 ( -2.153 0.079 1.425) 2.583 7.007 ( -3.550 -1.582 -1.567) 4.191 13.126 ( 1.344 -0.089 0.030) 1.347 13.205 ( 5.610 1.191 -3.569) 6.754 13.384 ( -0.458 0.585 0.475) 0.882 13.460 ( -0.102 1.223 -2.137) 2.464 ======================= Grid point 169 (54/100) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 14.089 -6.409 9.571) 18.198 1.453 ( 9.595 -7.977 12.519) 17.675 1.972 ( -2.787 -1.237 -7.461) 8.060 2.161 ( -0.692 -2.833 -3.379) 4.464 2.316 ( 3.035 -7.586 -1.094) 8.244 2.417 ( 7.178 -6.449 1.323) 9.740 2.518 ( 3.983 -0.052 2.135) 4.519 2.669 ( 0.308 -2.462 -1.638) 2.973 2.749 ( 3.347 0.354 0.699) 3.437 2.829 ( 4.626 -3.960 1.274) 6.221 2.979 ( -1.308 2.222 -1.905) 3.206 3.117 ( -4.734 3.968 0.612) 6.207 3.383 ( 4.793 -4.057 -2.814) 6.881 3.438 ( -5.429 3.460 -1.907) 6.714 3.708 ( 2.837 0.098 -0.480) 2.879 3.823 ( 5.531 -1.426 -2.355) 6.179 3.904 ( 0.645 3.512 7.522) 8.327 4.191 ( 0.911 2.291 1.930) 3.131 4.307 ( -4.664 3.940 1.906) 6.397 4.491 ( -6.414 1.072 -2.127) 6.842 4.852 ( 0.262 1.066 2.177) 2.438 5.055 ( -4.718 0.213 -3.317) 5.771 5.485 ( 2.311 -0.432 1.153) 2.619 5.565 ( 1.297 -1.458 -1.350) 2.373 6.883 ( -1.013 0.284 0.815) 1.330 6.966 ( -3.842 -1.525 -1.628) 4.443 13.150 ( 1.361 -0.541 0.746) 1.644 13.243 ( 1.142 1.032 -1.965) 2.496 13.362 ( -0.712 1.196 0.781) 1.596 13.458 ( 1.110 0.911 -3.328) 3.624 ======================= Grid point 170 (55/100) ======================= q-point: ( 0.44 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 11.580 -4.833 5.243) 13.600 1.638 ( 4.711 -3.534 9.396) 11.089 1.888 ( -7.311 1.623 -2.441) 7.877 2.091 ( -3.246 1.799 -0.725) 3.782 2.427 ( 0.728 -4.821 1.778) 5.189 2.515 ( 2.751 3.726 1.377) 4.832 2.623 ( 3.194 -9.780 -4.771) 11.341 2.703 ( 2.096 1.821 -3.002) 4.089 2.797 ( 0.926 0.671 -3.812) 3.980 2.899 ( -3.166 3.460 -2.280) 5.215 2.966 ( 2.872 -4.537 3.459) 6.387 3.046 ( -0.072 1.105 1.143) 1.592 3.348 ( -0.389 1.350 -0.523) 1.499 3.490 ( 1.082 -3.648 -1.609) 4.131 3.724 ( 0.644 1.909 3.967) 4.449 3.797 ( -2.464 1.449 5.256) 5.983 3.995 ( 6.809 -0.518 0.621) 6.856 4.125 ( -3.361 2.061 1.109) 4.096 4.261 ( 0.396 1.182 -2.725) 2.997 4.379 ( -5.174 0.705 -2.146) 5.646 4.880 ( 3.873 -0.225 1.232) 4.071 4.969 ( -5.354 0.748 -1.565) 5.628 5.515 ( 1.110 -0.068 1.584) 1.935 5.593 ( 0.661 -0.506 -0.716) 1.098 6.873 ( 0.080 0.330 0.294) 0.449 6.930 ( -2.041 -0.790 -1.558) 2.686 13.177 ( 1.131 -0.521 0.506) 1.345 13.232 ( -0.799 0.533 -0.317) 1.011 13.345 ( -0.091 0.643 0.960) 1.159 13.465 ( 0.532 0.351 -3.768) 3.821 ======================= Grid point 176 (56/100) ======================= q-point: ( 0.11 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 10.371 -0.000 17.625) 20.450 1.092 ( 14.573 -0.000 15.496) 21.272 1.782 ( 16.439 -0.000 9.914) 19.197 1.877 ( 13.214 -0.000 2.697) 13.486 1.969 ( 1.907 -0.000 -10.689) 10.857 2.372 ( -3.172 0.000 -1.291) 3.424 2.534 ( 1.791 -0.000 0.260) 1.810 2.602 ( -2.881 0.000 -3.598) 4.609 2.749 ( 1.823 -0.000 -4.166) 4.547 2.884 ( -0.029 0.000 -2.776) 2.776 2.921 ( 0.903 -0.000 -2.086) 2.273 3.138 ( 3.168 -0.000 -6.569) 7.293 3.349 ( -3.248 0.000 2.544) 4.126 3.547 ( 4.498 -0.000 3.424) 5.653 3.653 ( 7.626 -0.000 -2.744) 8.104 3.713 ( -2.911 0.000 -4.513) 5.370 4.083 ( -8.730 0.000 7.030) 11.209 4.159 ( 3.489 -0.000 4.076) 5.365 4.486 ( -4.692 0.000 2.744) 5.436 4.596 ( -5.622 0.000 1.250) 5.759 4.907 ( 1.416 -0.000 1.315) 1.932 5.069 ( -3.422 0.000 -1.309) 3.664 5.426 ( 4.236 -0.000 -0.361) 4.251 5.498 ( 0.757 -0.000 -3.413) 3.496 6.913 ( -1.994 0.000 1.105) 2.279 6.987 ( -3.396 0.000 -1.057) 3.556 13.123 ( 0.870 -0.000 0.363) 0.942 13.221 ( 5.718 -0.000 -4.817) 7.477 13.391 ( -0.048 0.000 0.465) 0.468 13.476 ( -0.328 0.000 -2.725) 2.745 ======================= Grid point 177 (57/100) ======================= q-point: ( 0.22 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 16.137 -2.412 11.491) 19.957 1.352 ( 16.570 -1.537 12.603) 20.875 1.957 ( 2.743 -0.223 -7.474) 7.964 2.010 ( 5.646 -5.937 -6.225) 10.289 2.181 ( 15.058 -4.835 8.301) 17.862 2.348 ( -0.104 -0.322 -0.561) 0.655 2.531 ( 0.426 2.111 1.392) 2.564 2.603 ( 1.073 -3.427 -1.505) 3.894 2.777 ( 1.176 0.516 -2.970) 3.236 2.844 ( 2.763 5.068 0.195) 5.776 2.971 ( -0.336 -3.977 -0.359) 4.007 3.151 ( -2.974 -0.040 -2.409) 3.827 3.326 ( 1.956 -0.173 -4.558) 4.963 3.522 ( -6.205 2.498 -0.353) 6.698 3.715 ( 4.348 0.266 -0.059) 4.356 3.786 ( 8.100 -1.359 -2.847) 8.692 3.967 ( -4.731 1.737 8.684) 10.040 4.216 ( 3.140 0.246 2.701) 4.150 4.390 ( -5.483 2.643 1.660) 6.309 4.498 ( -7.185 -0.229 -0.152) 7.190 4.898 ( 0.162 2.912 1.382) 3.227 5.017 ( -5.591 -3.057 -1.707) 6.597 5.484 ( 3.125 0.396 0.097) 3.151 5.528 ( 1.770 -1.408 -1.550) 2.742 6.893 ( -0.312 0.468 0.151) 0.582 6.936 ( -3.557 -0.973 -0.897) 3.795 13.140 ( 1.157 -0.251 1.336) 1.785 13.260 ( 0.278 0.424 -2.518) 2.569 13.383 ( -0.676 0.539 0.101) 0.870 13.477 ( 0.671 0.590 -3.986) 4.085 ======================= Grid point 178 (58/100) ======================= q-point: ( 0.33 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 15.454 -2.930 6.824) 17.146 1.608 ( 14.825 0.231 10.339) 18.076 1.929 ( -2.549 2.822 -4.517) 5.905 2.150 ( 0.795 0.470 -1.685) 1.922 2.303 ( 3.344 -4.121 -2.218) 5.751 2.428 ( 2.547 -4.891 -1.246) 5.653 2.592 ( 2.432 -5.931 1.631) 6.614 2.659 ( 4.681 2.869 -0.306) 5.499 2.797 ( 2.912 -1.208 0.505) 3.193 2.865 ( 1.276 -0.793 2.410) 2.840 2.985 ( -0.140 1.383 -1.148) 1.803 3.083 ( -2.245 1.076 -2.217) 3.334 3.369 ( -2.004 -0.210 -4.802) 5.207 3.426 ( 1.189 -0.528 -1.388) 1.903 3.770 ( 3.275 1.838 2.494) 4.508 3.845 ( -2.761 2.369 6.341) 7.310 3.963 ( 5.752 -2.578 0.289) 6.310 4.205 ( -3.129 4.256 2.175) 5.713 4.297 ( -1.703 1.812 -1.621) 2.968 4.384 ( -6.836 -0.028 -1.127) 6.929 4.878 ( 0.206 0.256 1.014) 1.066 4.961 ( -4.731 -1.399 -1.283) 5.098 5.514 ( 1.014 0.012 1.066) 1.471 5.567 ( 0.857 -1.493 -0.659) 1.843 6.879 ( -1.226 0.183 0.047) 1.241 6.917 ( 0.635 -0.347 -1.346) 1.528 13.165 ( 1.356 -0.502 1.308) 1.950 13.243 ( -1.352 0.396 -0.752) 1.597 13.360 ( -1.325 0.590 0.328) 1.487 13.476 ( -0.129 0.527 -4.032) 4.068 ======================= Grid point 179 (59/100) ======================= q-point: ( 0.44 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.118 3.290 4.996) 6.086 1.774 ( 7.226 5.489 5.812) 10.777 1.853 ( 3.694 1.670 0.984) 4.172 2.114 ( 1.952 2.781 0.835) 3.499 2.386 ( 0.009 -3.125 1.254) 3.367 2.540 ( 1.081 -9.407 -2.786) 9.870 2.599 ( 0.506 5.380 -0.198) 5.408 2.739 ( 3.345 -3.994 -2.884) 5.955 2.825 ( -1.791 4.470 -2.918) 5.630 2.841 ( -3.338 -1.238 -2.717) 4.479 2.970 ( 0.028 -1.132 1.206) 1.654 3.085 ( 3.115 1.991 -0.744) 3.771 3.344 ( -1.158 0.689 0.197) 1.362 3.501 ( 4.461 -2.460 -0.650) 5.135 3.743 ( -2.978 2.907 6.401) 7.635 3.799 ( 1.401 2.049 3.359) 4.177 4.023 ( -3.126 1.458 2.930) 4.526 4.100 ( -3.099 0.600 -1.052) 3.327 4.263 ( -0.484 1.154 -3.238) 3.472 4.346 ( 1.471 -2.143 -2.759) 3.790 4.871 ( -3.905 -1.657 1.408) 4.470 4.941 ( 1.991 -1.210 -1.104) 2.578 5.515 ( -0.810 -0.083 1.430) 1.646 5.584 ( -0.606 -1.173 -0.605) 1.452 6.867 ( -0.160 -0.239 0.662) 0.722 6.949 ( 3.494 0.853 -1.961) 4.097 13.182 ( -0.223 -0.111 0.340) 0.422 13.224 ( -0.418 -0.127 0.038) 0.438 13.336 ( -1.209 -0.185 0.880) 1.507 13.462 ( -1.214 0.026 -3.659) 3.856 ======================= Grid point 180 (60/100) ======================= q-point: (-0.44 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -9.792 9.400 6.675) 15.126 1.689 ( -2.200 12.781 9.601) 16.136 1.978 ( 5.849 -1.137 -4.034) 7.196 2.175 ( 6.452 1.022 -0.512) 6.553 2.405 ( -1.290 -3.456 3.231) 4.904 2.523 ( -0.308 8.824 -0.588) 8.849 2.621 ( -1.993 -2.647 -4.128) 5.293 2.667 ( -4.194 4.793 -2.483) 6.836 2.758 ( -4.302 0.558 -2.847) 5.189 2.897 ( 2.746 -1.713 -2.907) 4.350 2.992 ( 2.414 -3.402 2.086) 4.664 3.060 ( -1.687 8.092 3.984) 9.176 3.320 ( -0.131 -3.316 1.033) 3.476 3.530 ( -1.473 5.225 -3.120) 6.261 3.706 ( 0.054 -0.678 1.068) 1.266 3.807 ( -0.567 -1.420 7.015) 7.180 3.895 ( -6.117 3.595 -2.156) 7.416 4.107 ( -0.719 -5.069 1.423) 5.314 4.255 ( 0.947 -0.600 0.349) 1.174 4.444 ( 4.970 -3.213 -4.034) 7.162 4.839 ( -0.699 -0.560 2.551) 2.703 5.007 ( 2.002 -3.827 -2.449) 4.965 5.497 ( -0.859 0.592 1.128) 1.537 5.578 ( -1.077 -0.448 -1.162) 1.646 6.881 ( 1.650 0.001 1.343) 2.127 6.999 ( 4.286 1.399 -2.233) 5.031 13.160 ( -2.028 0.246 0.072) 2.045 13.220 ( -1.649 -0.846 -0.781) 2.012 13.338 ( 0.854 -0.870 1.045) 1.606 13.441 ( -1.640 -0.576 -3.017) 3.482 ======================= Grid point 181 (61/100) ======================= q-point: (-0.33 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -8.115 10.871 11.527) 17.802 1.466 ( -6.438 14.067 12.999) 20.206 2.019 ( 0.524 3.049 -6.159) 6.893 2.210 ( -0.191 4.273 -4.004) 5.859 2.321 ( -7.918 10.536 2.706) 13.455 2.482 ( 6.624 5.814 -0.265) 8.818 2.500 ( -2.664 4.659 -1.362) 5.537 2.650 ( -2.546 -0.020 -3.443) 4.282 2.691 ( -1.816 -0.711 1.700) 2.587 2.854 ( -1.643 6.641 1.353) 6.974 2.967 ( -0.706 -0.366 -0.483) 0.931 3.126 ( 3.064 -4.988 0.381) 5.867 3.348 ( -2.079 0.916 1.577) 2.765 3.456 ( -0.952 -1.798 -1.470) 2.510 3.685 ( -1.227 1.448 -2.874) 3.444 3.754 ( -5.163 2.083 -4.122) 6.927 3.845 ( -1.489 -3.731 6.552) 7.685 4.131 ( -2.470 -3.232 0.320) 4.080 4.343 ( 5.388 -4.906 3.998) 8.312 4.534 ( 2.547 -2.953 -1.147) 4.065 4.852 ( 0.118 -0.766 1.700) 1.869 5.079 ( 1.669 -4.083 -3.227) 5.466 5.485 ( 1.181 1.886 -0.492) 2.279 5.571 ( 0.617 0.802 -2.649) 2.836 6.912 ( 2.454 0.249 1.857) 3.088 7.045 ( 3.712 1.670 -2.244) 4.648 13.119 ( -3.718 -0.773 -0.318) 3.811 13.186 ( -3.298 -0.258 -1.417) 3.598 13.368 ( 1.275 -0.718 0.325) 1.499 13.432 ( -0.524 -1.204 -1.748) 2.186 ======================= Grid point 182 (62/100) ======================= q-point: (-0.22 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -3.685 10.269 17.430) 20.563 1.210 ( -6.299 13.156 15.760) 21.474 1.900 ( -5.697 17.002 13.330) 22.343 2.016 ( -5.271 7.514 -3.499) 9.823 2.122 ( -1.794 15.197 -11.069) 18.886 2.438 ( 2.064 1.274 -0.782) 2.549 2.549 ( 1.207 1.151 -1.232) 2.074 2.597 ( -1.160 -0.410 -1.686) 2.087 2.709 ( 0.237 -1.065 -0.863) 1.391 2.816 ( 4.389 2.921 -0.631) 5.310 2.979 ( -1.364 -2.499 -2.686) 3.914 3.089 ( -7.086 1.747 -5.223) 8.974 3.363 ( 3.468 -1.050 4.111) 5.480 3.457 ( -3.455 -2.476 2.334) 4.849 3.639 ( -2.591 3.962 -5.028) 6.906 3.710 ( 1.325 -1.031 -5.303) 5.563 3.880 ( -1.678 -8.336 8.314) 11.892 4.137 ( -0.956 -4.346 1.723) 4.772 4.468 ( 2.857 -4.619 3.489) 6.455 4.609 ( 3.564 -2.762 0.862) 4.591 4.827 ( -4.151 -0.286 3.216) 5.259 5.144 ( 1.279 -3.086 -3.517) 4.851 5.485 ( 2.277 3.700 -3.642) 5.669 5.577 ( 2.448 3.189 -5.633) 6.920 6.946 ( 2.075 0.087 2.001) 2.884 7.072 ( 2.228 1.792 -2.171) 3.590 13.053 ( -6.263 -1.389 -0.000) 6.416 13.140 ( -1.501 1.070 -1.676) 2.492 13.383 ( 0.083 -0.375 0.441) 0.585 13.453 ( 0.838 -1.593 -0.979) 2.049 ======================= Grid point 183 (63/100) ======================= q-point: (-0.11 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 7.311 21.188) 22.414 1.023 ( 0.000 10.261 18.836) 21.450 1.598 ( 0.000 21.397 24.348) 32.414 1.928 ( 0.000 15.425 -9.458) 18.093 1.936 ( 0.000 2.983 -7.673) 8.233 2.462 ( -0.000 -0.634 -0.560) 0.846 2.525 ( 0.000 2.142 0.299) 2.163 2.628 ( -0.000 -4.115 -7.832) 8.847 2.716 ( -0.000 -1.166 0.010) 1.166 2.865 ( 0.000 3.891 -2.774) 4.778 2.917 ( 0.000 1.435 -4.603) 4.822 3.049 ( -0.000 -3.025 -5.475) 6.255 3.404 ( -0.000 -0.474 4.958) 4.981 3.438 ( -0.000 -0.747 2.472) 2.582 3.568 ( 0.000 4.292 -4.173) 5.986 3.726 ( -0.000 -0.148 -5.433) 5.435 3.979 ( -0.000 -10.108 7.964) 12.869 4.210 ( -0.000 -8.380 2.756) 8.822 4.530 ( -0.000 -3.178 3.220) 4.524 4.689 ( -0.000 -2.609 -1.295) 2.913 4.764 ( 0.000 0.745 7.239) 7.277 5.177 ( -0.000 -0.479 -4.222) 4.249 5.453 ( 0.000 6.053 -5.079) 7.902 5.552 ( 0.000 4.618 -6.444) 7.928 6.967 ( -0.000 -0.373 1.569) 1.612 7.070 ( 0.000 1.798 -1.970) 2.667 12.998 ( -0.000 -0.330 1.706) 1.737 13.119 ( 0.000 0.915 -1.778) 1.999 13.387 ( -0.000 -0.265 1.045) 1.078 13.478 ( -0.000 -1.445 -1.156) 1.850 ======================= Grid point 186 (64/100) ======================= q-point: ( 0.22 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 16.740 -0.000 7.948) 18.532 1.620 ( 17.280 -0.000 9.329) 19.638 1.986 ( 1.545 -0.000 -5.697) 5.903 2.096 ( 8.683 -0.000 -2.751) 9.108 2.324 ( 5.310 -0.000 1.279) 5.462 2.326 ( -2.506 0.000 -0.175) 2.512 2.534 ( -0.291 0.000 -0.292) 0.412 2.663 ( 8.083 -0.000 1.767) 8.274 2.787 ( 0.102 -0.000 -2.912) 2.914 2.904 ( -2.590 0.000 5.905) 6.448 2.969 ( 5.982 -0.000 -1.528) 6.174 3.084 ( -4.256 0.000 -4.040) 5.868 3.372 ( 3.378 -0.000 -5.333) 6.313 3.428 ( -5.967 0.000 -2.152) 6.343 3.794 ( 3.777 -0.000 3.353) 5.050 3.899 ( 6.981 -0.000 -1.747) 7.196 3.900 ( -3.661 0.000 8.053) 8.846 4.250 ( -0.105 0.000 1.328) 1.332 4.336 ( -2.993 0.000 -0.913) 3.129 4.379 ( -7.751 0.000 -0.171) 7.752 4.889 ( -6.765 0.000 0.364) 6.775 4.932 ( 0.541 -0.000 -0.282) 0.610 5.516 ( 0.533 -0.000 0.613) 0.812 5.545 ( 1.227 -0.000 -0.612) 1.371 6.881 ( -2.380 0.000 0.004) 2.380 6.914 ( 2.374 -0.000 -1.334) 2.723 13.159 ( 1.362 -0.000 1.676) 2.160 13.247 ( -1.504 0.000 -0.872) 1.738 13.367 ( -1.792 0.000 -0.048) 1.793 13.483 ( -0.483 0.000 -4.217) 4.245 ======================= Grid point 187 (65/100) ======================= q-point: ( 0.33 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 12.518 -0.356 4.738) 13.389 1.822 ( 7.801 1.755 4.767) 9.309 2.014 ( 8.110 7.267 1.337) 10.971 2.181 ( 0.373 3.268 1.264) 3.523 2.304 ( 1.796 -4.830 -0.258) 5.160 2.391 ( -0.156 -3.888 -1.127) 4.051 2.562 ( 1.631 -3.564 -0.671) 3.977 2.748 ( 1.809 0.330 -4.546) 4.904 2.807 ( -0.317 0.218 2.116) 2.151 2.839 ( -2.253 -0.832 1.746) 2.970 3.010 ( 0.100 3.497 -2.570) 4.341 3.092 ( 3.683 -2.082 -2.589) 4.960 3.370 ( 1.439 2.176 -1.857) 3.202 3.439 ( 2.940 -2.795 -1.936) 4.494 3.773 ( -4.331 0.429 8.132) 9.223 3.884 ( 2.961 3.912 3.436) 5.990 3.992 ( 1.129 -2.689 0.865) 3.042 4.196 ( -4.715 4.947 -1.040) 6.913 4.272 ( -1.549 -0.755 -1.847) 2.526 4.313 ( -2.263 -0.445 -2.528) 3.422 4.815 ( -3.847 -2.258 2.040) 4.905 4.927 ( -1.455 -0.246 -1.074) 1.825 5.513 ( -0.499 -0.044 1.025) 1.141 5.556 ( -0.666 -0.939 -0.381) 1.213 6.863 ( 0.062 -0.076 0.909) 0.914 6.964 ( 4.071 0.372 -2.273) 4.677 13.177 ( 0.371 -0.223 1.043) 1.130 13.224 ( -1.193 0.088 -0.243) 1.220 13.335 ( -1.943 0.006 0.417) 1.987 13.464 ( -1.744 0.090 -3.665) 4.060 ======================= Grid point 188 (66/100) ======================= q-point: (-0.56 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -3.908 9.666 3.323) 10.943 1.922 ( 7.453 0.535 0.917) 7.529 2.005 ( 0.747 10.884 5.333) 12.144 2.193 ( 6.148 0.327 3.430) 7.048 2.360 ( -0.568 -1.243 -0.233) 1.386 2.460 ( 2.009 -7.617 -1.003) 7.941 2.630 ( -0.912 -4.054 -0.241) 4.162 2.716 ( -1.518 3.757 -1.097) 4.198 2.780 ( -2.117 -1.029 -2.069) 3.134 2.868 ( 3.783 -1.368 -3.509) 5.338 2.968 ( -0.619 2.914 -0.433) 3.010 3.166 ( 5.026 0.903 -2.678) 5.766 3.343 ( -1.845 4.424 2.643) 5.474 3.546 ( 3.993 -3.244 -1.765) 5.439 3.706 ( -3.491 0.168 5.483) 6.502 3.853 ( -0.742 4.949 4.060) 6.444 4.000 ( -3.357 -3.900 2.242) 5.613 4.034 ( -3.404 8.381 -1.064) 9.108 4.256 ( -2.998 -0.193 -2.065) 3.645 4.362 ( 5.053 -3.563 -4.684) 7.757 4.809 ( -0.955 -2.355 2.525) 3.582 4.912 ( -2.466 -3.911 -0.942) 4.718 5.508 ( 0.100 0.391 0.526) 0.663 5.551 ( -1.417 -1.608 -0.729) 2.264 6.882 ( 2.119 0.075 1.673) 2.701 7.024 ( 4.460 0.865 -2.636) 5.253 13.158 ( -3.085 -0.272 0.376) 3.120 13.210 ( -1.005 -0.110 -0.388) 1.083 13.325 ( 0.764 -0.336 0.680) 1.076 13.433 ( -2.163 -0.228 -2.974) 3.685 ======================= Grid point 189 (67/100) ======================= q-point: (-0.44 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -4.837 13.138 6.416) 15.400 1.782 ( -6.491 13.767 9.497) 17.940 2.049 ( 4.553 -0.384 -5.321) 7.014 2.236 ( -0.455 0.467 -1.746) 1.864 2.393 ( 2.262 -2.335 1.533) 3.594 2.560 ( -2.307 -2.226 -2.316) 3.955 2.585 ( 0.495 2.237 1.228) 2.599 2.683 ( -0.707 0.591 -2.139) 2.329 2.753 ( 3.554 6.318 -1.142) 7.338 2.909 ( -1.238 2.175 0.263) 2.517 3.001 ( 4.515 -3.755 0.017) 5.873 3.148 ( -0.341 9.575 3.798) 10.306 3.304 ( 1.853 -1.035 1.429) 2.558 3.515 ( -7.116 3.583 -2.294) 8.291 3.679 ( -2.248 -2.432 2.877) 4.387 3.762 ( -4.669 3.053 1.896) 5.893 3.917 ( -0.572 6.427 -3.220) 7.211 4.039 ( 0.457 -3.809 -0.558) 3.877 4.250 ( 1.026 -3.328 2.568) 4.328 4.461 ( 2.415 -3.360 -2.996) 5.109 4.818 ( -1.879 -2.575 2.307) 3.935 4.957 ( 0.668 -6.511 -1.095) 6.637 5.513 ( 1.531 0.559 -0.936) 1.880 5.557 ( 0.067 -1.586 -1.866) 2.450 6.919 ( 2.736 0.320 2.140) 3.488 7.077 ( 3.668 1.195 -2.635) 4.672 13.099 ( -5.147 -0.886 0.657) 5.264 13.191 ( -1.261 0.440 -1.199) 1.795 13.355 ( 1.839 -0.493 -0.004) 1.904 13.409 ( -1.279 -0.792 -1.879) 2.407 ======================= Grid point 190 (68/100) ======================= q-point: (-0.33 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -2.159 13.949 11.082) 17.946 1.517 ( -6.820 14.016 11.355) 19.285 2.065 ( 0.107 3.574 -5.781) 6.797 2.239 ( 1.000 0.036 -7.264) 7.333 2.392 ( -0.311 12.038 3.653) 12.583 2.451 ( -3.720 0.875 1.689) 4.178 2.588 ( -2.343 -0.312 -1.866) 3.011 2.688 ( 2.479 4.176 -1.577) 5.106 2.744 ( 4.460 6.997 2.936) 8.802 2.873 ( 0.525 1.756 0.090) 1.835 2.980 ( -0.053 4.384 0.621) 4.428 3.132 ( -0.637 3.395 -1.593) 3.804 3.347 ( 0.155 -2.141 1.928) 2.885 3.383 ( -2.302 -0.610 3.465) 4.205 3.646 ( -6.383 -3.752 3.457) 8.171 3.702 ( 0.272 -0.121 -4.737) 4.746 3.839 ( -0.758 5.606 -2.883) 6.349 4.062 ( -1.511 -2.303 -2.038) 3.427 4.347 ( 2.792 -5.969 4.055) 7.738 4.532 ( 2.323 -3.954 -0.869) 4.667 4.802 ( -3.799 -2.681 4.035) 6.157 5.045 ( 1.276 -5.363 -1.128) 5.627 5.537 ( 2.042 1.292 -3.048) 3.890 5.594 ( 2.327 -1.780 -5.244) 6.007 6.952 ( 1.917 0.392 2.324) 3.038 7.108 ( 2.100 1.380 -2.538) 3.572 13.028 ( -4.776 -0.841 1.405) 5.049 13.164 ( -0.967 1.030 -2.112) 2.541 13.375 ( 0.190 -0.331 -0.263) 0.463 13.419 ( 0.670 -1.433 -0.899) 1.820 ======================= Grid point 191 (69/100) ======================= q-point: (-0.22 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 13.102 15.744) 20.482 1.301 ( 0.000 13.975 13.495) 19.427 2.019 ( 0.000 4.085 -6.500) 7.677 2.119 ( 0.000 22.481 14.375) 26.684 2.253 ( 0.000 9.211 -13.283) 16.164 2.437 ( -0.000 -1.858 -0.385) 1.897 2.564 ( 0.000 0.829 -1.299) 1.541 2.634 ( 0.000 7.009 0.213) 7.013 2.721 ( 0.000 2.242 4.173) 4.737 2.908 ( -0.000 -2.171 -1.506) 2.642 2.969 ( 0.000 5.305 -3.261) 6.227 3.013 ( 0.000 1.909 -5.112) 5.456 3.383 ( -0.000 -4.227 3.289) 5.356 3.397 ( 0.000 0.035 4.031) 4.031 3.635 ( -0.000 -2.147 -0.790) 2.287 3.718 ( -0.000 -0.629 -5.997) 6.030 3.795 ( -0.000 -1.347 3.496) 3.746 4.076 ( -0.000 -3.637 -0.448) 3.665 4.432 ( -0.000 -5.479 3.534) 6.520 4.609 ( -0.000 -4.437 -1.537) 4.695 4.780 ( -0.000 -0.389 6.767) 6.778 5.108 ( -0.000 -4.535 -1.462) 4.765 5.535 ( 0.000 2.067 -4.042) 4.540 5.631 ( 0.000 0.592 -8.886) 8.906 6.965 ( 0.000 0.195 2.220) 2.229 7.109 ( 0.000 1.549 -2.478) 2.922 12.991 ( -0.000 -0.313 2.096) 2.120 13.143 ( 0.000 1.210 -2.316) 2.614 13.379 ( -0.000 -0.381 0.305) 0.488 13.443 ( -0.000 -1.598 -0.837) 1.804 ======================= Grid point 196 (70/100) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 7.117 -0.000 1.136) 7.207 1.893 ( 1.048 -0.000 2.135) 2.378 2.170 ( -0.691 0.000 4.396) 4.450 2.237 ( 0.031 -0.000 0.741) 0.742 2.294 ( 7.672 -0.000 2.828) 8.177 2.367 ( 0.598 -0.000 0.146) 0.615 2.545 ( -0.003 0.000 2.097) 2.097 2.738 ( -2.636 0.000 -2.282) 3.487 2.798 ( 0.990 -0.000 -2.095) 2.317 2.829 ( 1.277 -0.000 -1.817) 2.221 3.032 ( -0.453 0.000 -1.659) 1.720 3.159 ( 6.485 -0.000 -3.519) 7.378 3.437 ( 0.766 -0.000 -0.076) 0.769 3.468 ( 5.809 -0.000 -1.239) 5.939 3.701 ( -4.561 0.000 6.712) 8.115 3.926 ( -6.722 0.000 1.665) 6.925 3.956 ( 2.218 -0.000 5.222) 5.674 4.196 ( -3.848 0.000 -3.466) 5.179 4.207 ( -1.203 0.000 -1.353) 1.811 4.321 ( 3.396 -0.000 -3.807) 5.101 4.766 ( -0.536 0.000 2.442) 2.500 4.867 ( -5.813 0.000 -0.495) 5.834 5.515 ( 0.884 -0.000 0.212) 0.909 5.527 ( -2.126 0.000 -0.384) 2.161 6.883 ( 2.285 -0.000 1.787) 2.901 7.034 ( 4.490 -0.000 -2.785) 5.284 13.154 ( -3.382 0.000 0.822) 3.481 13.210 ( -0.741 0.000 -0.555) 0.926 13.322 ( 0.663 -0.000 0.454) 0.803 13.430 ( -2.392 0.000 -2.984) 3.824 ======================= Grid point 197 (71/100) ======================= q-point: (-0.56 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -1.524 11.557 1.733) 11.785 1.992 ( 2.808 -3.569 -1.519) 4.789 2.044 ( -6.823 7.256 4.926) 11.112 2.223 ( -3.738 -2.767 0.758) 4.712 2.347 ( 0.934 0.124 0.552) 1.092 2.441 ( 2.447 -5.448 -0.013) 5.973 2.615 ( 6.434 -0.184 3.229) 7.201 2.670 ( -5.347 -0.498 -0.832) 5.434 2.838 ( 5.402 2.197 -2.477) 6.335 2.900 ( 4.627 -3.139 -0.215) 5.595 3.016 ( 1.977 3.496 0.377) 4.034 3.259 ( 5.196 0.370 -3.567) 6.313 3.393 ( -0.650 7.129 3.393) 7.922 3.517 ( -3.301 -2.049 -0.375) 3.903 3.664 ( -1.442 0.004 1.634) 2.179 3.801 ( -9.073 -1.998 0.516) 9.305 3.975 ( 3.137 3.595 4.629) 6.648 4.114 ( -0.439 3.820 -0.843) 3.937 4.204 ( -0.581 0.621 -1.850) 2.036 4.396 ( 3.101 -2.384 -4.009) 5.601 4.758 ( -5.784 -1.518 1.734) 6.226 4.816 ( 0.317 -5.438 0.295) 5.455 5.500 ( -1.532 -1.071 -0.787) 2.028 5.539 ( 1.763 -0.046 -0.980) 2.017 6.925 ( 2.897 0.137 2.279) 3.688 7.095 ( 3.597 0.448 -2.832) 4.600 13.085 ( -5.196 -0.314 1.397) 5.390 13.199 ( -0.676 0.216 -1.480) 1.642 13.347 ( 2.061 -0.170 -0.259) 2.084 13.398 ( -1.797 -0.268 -2.047) 2.737 ======================= Grid point 198 (72/100) ======================= q-point: (-0.44 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -1.012 14.520 4.775) 15.318 1.803 ( -7.122 11.367 6.957) 15.111 2.091 ( 2.098 -2.244 -5.653) 6.433 2.190 ( -3.215 -3.573 -4.204) 6.385 2.366 ( -0.355 -2.392 2.659) 3.594 2.517 ( 0.659 -3.439 -0.668) 3.565 2.597 ( -3.156 -0.422 0.111) 3.186 2.710 ( 4.930 1.137 -1.146) 5.187 2.865 ( 1.490 4.068 2.307) 4.908 2.999 ( 6.630 1.794 0.777) 6.912 3.046 ( 4.882 4.090 2.619) 6.886 3.249 ( -0.802 5.861 1.297) 6.056 3.310 ( -2.234 1.587 3.550) 4.485 3.469 ( -1.364 4.509 -0.231) 4.716 3.580 ( -7.039 -1.151 1.835) 7.364 3.715 ( -3.958 0.155 -2.969) 4.950 3.969 ( 0.281 4.111 -1.940) 4.554 4.085 ( 2.450 5.769 -3.725) 7.291 4.227 ( 1.747 -4.102 3.547) 5.697 4.451 ( 0.936 -3.022 -2.407) 3.975 4.701 ( -5.644 -5.580 3.835) 8.815 4.916 ( 2.252 -6.407 -0.423) 6.804 5.515 ( 0.424 -3.308 -2.924) 4.435 5.563 ( 1.409 0.228 -1.921) 2.393 6.961 ( 1.913 0.309 2.463) 3.134 7.132 ( 1.982 0.796 -2.709) 3.450 13.016 ( -3.884 -0.354 2.105) 4.432 13.183 ( -0.671 0.633 -2.525) 2.688 13.371 ( 0.245 -0.012 -0.805) 0.842 13.392 ( 0.491 -1.008 -1.052) 1.537 ======================= Grid point 199 (73/100) ======================= q-point: (-0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 14.930 8.696) 17.278 1.605 ( 0.000 13.060 8.679) 15.681 2.094 ( 0.000 2.070 -5.558) 5.931 2.228 ( -0.000 -4.229 -9.254) 10.175 2.385 ( -0.000 -2.450 2.165) 3.269 2.549 ( -0.000 -1.921 -1.031) 2.180 2.551 ( 0.000 7.431 3.885) 8.386 2.735 ( 0.000 0.848 -3.057) 3.172 2.816 ( 0.000 5.568 6.003) 8.188 2.960 ( 0.000 8.898 2.689) 9.296 3.082 ( 0.000 4.420 -3.710) 5.770 3.151 ( 0.000 5.694 0.367) 5.706 3.306 ( -0.000 -0.319 6.748) 6.756 3.414 ( 0.000 1.507 2.071) 2.561 3.525 ( -0.000 -2.277 3.551) 4.218 3.697 ( -0.000 -1.327 -6.204) 6.344 3.903 ( 0.000 6.604 -3.276) 7.372 4.055 ( 0.000 2.441 -4.815) 5.398 4.303 ( -0.000 -5.733 3.975) 6.976 4.506 ( -0.000 -4.525 -1.956) 4.930 4.717 ( -0.000 -5.428 6.142) 8.197 4.998 ( -0.000 -5.388 -0.036) 5.389 5.558 ( -0.000 -1.010 -3.955) 4.082 5.582 ( -0.000 -2.785 -4.693) 5.457 6.972 ( 0.000 0.381 2.470) 2.500 7.138 ( 0.000 1.065 -2.613) 2.822 12.985 ( -0.000 -0.171 2.448) 2.454 13.168 ( 0.000 0.962 -2.836) 2.995 13.372 ( -0.000 -0.240 -0.359) 0.432 13.411 ( -0.000 -1.244 -1.010) 1.602 ======================= Grid point 206 (74/100) ======================= q-point: ( 0.44 -0.56 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.160 -0.000 0.801) 0.816 1.960 ( 1.096 -0.000 -3.569) 3.733 1.974 ( -7.120 0.000 3.516) 7.941 2.110 ( -5.343 0.000 -0.444) 5.362 2.355 ( -0.256 0.000 3.461) 3.471 2.454 ( 3.372 -0.000 -0.195) 3.377 2.581 ( -5.024 0.000 -0.176) 5.027 2.727 ( 5.121 -0.000 -2.185) 5.568 2.922 ( 2.391 -0.000 1.392) 2.766 2.969 ( 7.701 -0.000 4.541) 8.941 3.120 ( 8.427 -0.000 1.302) 8.527 3.261 ( -6.237 0.000 -0.541) 6.260 3.439 ( -0.150 0.000 2.996) 3.000 3.486 ( 2.695 -0.000 -0.142) 2.699 3.606 ( -11.784 0.000 -0.379) 11.790 3.669 ( -0.376 0.000 -3.152) 3.174 4.073 ( -2.388 0.000 -0.008) 2.388 4.096 ( 7.080 -0.000 4.855) 8.584 4.237 ( -0.162 0.000 -3.049) 3.053 4.412 ( 0.936 -0.000 -2.965) 3.109 4.633 ( -6.704 0.000 2.303) 7.089 4.811 ( 1.981 -0.000 -0.580) 2.064 5.472 ( -0.836 0.000 -1.095) 1.378 5.567 ( 1.467 -0.000 -1.764) 2.294 6.964 ( 1.927 -0.000 2.502) 3.158 7.141 ( 1.947 -0.000 -2.781) 3.395 13.012 ( -3.606 0.000 2.313) 4.284 13.190 ( -0.577 0.000 -2.688) 2.749 13.375 ( -0.582 0.000 -1.121) 1.263 13.376 ( 1.251 0.000 -1.017) 1.612 ======================= Grid point 208 (75/100) ======================= q-point: (-0.44 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 0.000 13.996 2.332) 14.189 1.851 ( 0.000 8.264 4.025) 9.192 2.071 ( -0.000 -9.869 -4.688) 10.926 2.083 ( -0.000 -2.799 -2.898) 4.029 2.354 ( -0.000 -0.256 4.159) 4.166 2.502 ( -0.000 -1.621 0.349) 1.658 2.541 ( -0.000 -2.228 -0.455) 2.274 2.762 ( 0.000 0.545 -5.831) 5.857 2.923 ( 0.000 3.131 5.617) 6.431 3.079 ( -0.000 -0.053 9.022) 9.022 3.147 ( 0.000 1.385 -3.344) 3.620 3.218 ( 0.000 0.576 2.309) 2.379 3.388 ( 0.000 8.718 4.385) 9.759 3.454 ( 0.000 1.578 -0.560) 1.675 3.547 ( -0.000 -0.989 0.129) 0.998 3.666 ( -0.000 -1.128 -5.545) 5.658 4.023 ( 0.000 4.763 -0.682) 4.811 4.178 ( 0.000 4.905 -4.348) 6.555 4.204 ( -0.000 -2.632 4.340) 5.076 4.429 ( -0.000 -2.022 -2.401) 3.139 4.592 ( -0.000 -3.452 3.853) 5.173 4.865 ( -0.000 -5.803 -0.816) 5.860 5.481 ( -0.000 -2.589 -2.110) 3.340 5.578 ( 0.000 0.154 -2.093) 2.098 6.979 ( 0.000 0.173 2.541) 2.546 7.154 ( 0.000 0.406 -2.717) 2.747 12.983 ( -0.000 -0.050 2.645) 2.645 13.183 ( 0.000 0.362 -3.143) 3.164 13.370 ( 0.000 0.015 -0.714) 0.714 13.391 ( -0.000 -0.565 -1.227) 1.350 ======================= Grid point 249 (76/100) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 0.000 17.849) 17.849 1.308 ( 0.000 0.000 19.782) 19.782 1.523 ( 0.000 0.000 -13.010) 13.010 1.659 ( 0.000 0.000 -15.878) 15.878 1.902 ( 0.000 0.000 26.561) 26.561 2.369 ( 0.000 0.000 -20.771) 20.771 2.492 ( 0.000 0.000 1.787) 1.787 2.512 ( 0.000 0.000 0.333) 0.333 2.728 ( 0.000 0.000 0.146) 0.146 2.756 ( 0.000 0.000 -2.582) 2.582 2.866 ( 0.000 0.000 2.277) 2.277 2.957 ( 0.000 0.000 -6.427) 6.427 3.486 ( 0.000 0.000 1.223) 1.223 3.497 ( 0.000 0.000 -0.237) 0.237 3.513 ( 0.000 0.000 5.357) 5.357 3.620 ( 0.000 0.000 -5.609) 5.609 4.214 ( 0.000 0.000 5.488) 5.488 4.311 ( 0.000 0.000 -4.072) 4.072 4.629 ( 0.000 0.000 3.175) 3.175 4.683 ( 0.000 0.000 -2.348) 2.348 4.923 ( 0.000 0.000 8.281) 8.281 5.059 ( 0.000 0.000 -4.786) 4.786 5.362 ( 0.000 0.000 0.273) 0.273 5.398 ( 0.000 0.000 -3.795) 3.795 6.995 ( 0.000 0.000 1.183) 1.183 7.020 ( 0.000 0.000 -1.325) 1.325 13.036 ( 0.000 0.000 1.893) 1.893 13.074 ( 0.000 0.000 -1.899) 1.899 13.422 ( 0.000 0.000 1.865) 1.865 13.460 ( 0.000 0.000 -1.991) 1.991 ======================= Grid point 250 (77/100) ======================= q-point: ( 0.11 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 4.487 -3.575 18.316) 19.193 1.343 ( 2.240 -5.051 18.395) 19.207 1.601 ( 4.141 -6.851 -13.269) 15.496 1.687 ( 1.549 -2.421 -15.708) 15.969 2.013 ( 9.068 -6.052 21.809) 24.382 2.359 ( -1.488 -1.319 -11.318) 11.492 2.511 ( 1.216 0.221 -1.104) 1.657 2.526 ( 1.501 -0.875 -1.393) 2.227 2.716 ( -0.581 -0.623 1.318) 1.569 2.771 ( 1.012 -0.378 -3.388) 3.556 2.890 ( 2.073 -1.881 0.626) 2.868 2.963 ( 1.339 0.805 -5.912) 6.115 3.493 ( -1.918 0.605 5.042) 5.428 3.516 ( 3.665 0.107 1.432) 3.936 3.536 ( 3.974 -0.048 -0.177) 3.978 3.620 ( -0.359 0.840 -6.046) 6.115 4.183 ( -0.581 4.422 4.559) 6.377 4.245 ( -3.691 3.172 -1.556) 5.109 4.601 ( -2.655 1.432 3.292) 4.465 4.656 ( -2.718 1.673 -1.997) 3.765 4.933 ( 1.181 0.599 6.524) 6.657 5.056 ( -1.227 -0.483 -5.331) 5.491 5.387 ( 1.716 -2.060 0.536) 2.734 5.422 ( 1.163 -2.410 -3.271) 4.226 6.978 ( -2.131 -0.179 1.496) 2.610 7.007 ( -2.003 -0.619 -1.519) 2.589 13.075 ( 4.412 0.229 0.501) 4.447 13.094 ( 2.273 -0.321 -1.237) 2.607 13.415 ( -0.539 0.385 1.601) 1.733 13.449 ( -0.934 0.551 -1.802) 2.103 ======================= Grid point 251 (78/100) ======================= q-point: ( 0.22 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 5.403 -4.004 17.581) 18.823 1.509 ( 7.511 -8.679 15.537) 19.317 1.723 ( 2.009 -3.510 -14.872) 15.412 1.801 ( 5.953 -9.465 -13.300) 17.375 2.248 ( 8.841 -7.137 10.031) 15.156 2.361 ( -0.948 -2.320 -2.064) 3.247 2.516 ( 1.215 0.145 1.261) 1.757 2.570 ( 1.708 -1.268 -3.511) 4.105 2.752 ( 3.796 -1.433 3.243) 5.194 2.789 ( 1.903 0.238 0.833) 2.091 2.946 ( 0.874 -1.159 -1.650) 2.198 3.020 ( 5.440 -4.666 -7.775) 10.574 3.408 ( -6.379 2.821 6.060) 9.240 3.523 ( -4.549 3.632 -4.125) 7.135 3.616 ( 5.954 -0.291 -0.652) 5.997 3.636 ( 6.399 -0.391 -2.078) 6.740 4.118 ( -0.239 4.771 5.903) 7.593 4.192 ( 0.646 2.544 -1.555) 3.051 4.510 ( -5.892 3.125 3.454) 7.511 4.567 ( -5.511 2.607 -2.121) 6.454 4.929 ( -0.503 1.036 4.405) 4.553 5.027 ( -2.445 0.263 -5.136) 5.694 5.448 ( 2.837 -2.033 0.908) 3.607 5.478 ( 2.261 -2.481 -2.172) 3.998 6.941 ( -2.833 -0.378 1.685) 3.318 6.975 ( -3.231 -0.929 -1.731) 3.781 13.130 ( 3.018 0.126 0.618) 3.084 13.154 ( 4.378 0.083 -1.828) 4.745 13.399 ( -0.759 0.686 1.090) 1.495 13.425 ( -0.962 0.859 -1.540) 2.009 ======================= Grid point 252 (79/100) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 7.839 -4.404 12.128) 15.097 1.710 ( 6.207 -5.883 11.173) 14.071 1.791 ( 2.537 -3.666 -8.293) 9.415 1.987 ( 4.512 -6.211 -12.378) 14.565 2.360 ( -0.701 -5.080 3.713) 6.331 2.418 ( 2.497 -5.946 -1.519) 6.626 2.552 ( 3.114 1.845 1.486) 3.913 2.598 ( 1.345 -0.091 -3.611) 3.854 2.794 ( 2.323 1.665 3.348) 4.402 2.864 ( 3.542 0.435 -2.609) 4.421 2.997 ( 2.602 -5.921 7.531) 9.927 3.139 ( -0.613 -1.001 -2.896) 3.125 3.304 ( -1.039 -2.444 -0.171) 2.661 3.382 ( -5.087 3.681 -4.841) 7.929 3.716 ( 6.118 -0.056 1.519) 6.304 3.761 ( 7.723 -1.100 -2.936) 8.335 4.071 ( -0.242 3.643 7.806) 8.618 4.182 ( 1.288 2.982 -3.201) 4.560 4.361 ( -7.619 3.948 3.584) 9.300 4.434 ( -7.210 2.998 -3.611) 8.603 4.907 ( -0.587 0.596 3.469) 3.568 4.982 ( -2.719 0.408 -4.001) 4.855 5.509 ( 2.662 -1.020 1.363) 3.159 5.537 ( 2.322 -1.430 -1.464) 3.095 6.904 ( -2.214 -0.278 1.316) 2.590 6.933 ( -3.202 -0.883 -1.621) 3.696 13.170 ( 2.077 -0.047 1.382) 2.495 13.203 ( 2.213 0.300 -1.979) 2.984 13.379 ( -0.606 0.813 1.057) 1.464 13.407 ( -0.159 0.732 -1.915) 2.056 ======================= Grid point 253 (80/100) ======================= q-point: ( 0.44 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 6.192 -3.057 5.182) 8.634 1.781 ( -0.260 -0.036 -0.279) 0.383 1.885 ( 2.420 -2.909 6.856) 7.831 2.039 ( -0.661 -0.144 -5.708) 5.748 2.447 ( 2.063 -6.889 1.758) 7.403 2.515 ( 0.194 -3.017 -4.155) 5.138 2.557 ( 2.245 0.361 1.508) 2.728 2.616 ( 1.378 1.528 -4.599) 5.038 2.794 ( 0.177 2.528 2.359) 3.462 2.848 ( -0.892 2.788 -2.820) 4.065 3.039 ( -1.936 -0.722 3.646) 4.191 3.081 ( -2.945 0.601 0.339) 3.024 3.344 ( 2.612 -2.388 1.671) 3.914 3.419 ( 2.696 -3.649 -4.805) 6.609 3.798 ( 4.376 -0.419 3.849) 5.843 3.855 ( 1.426 0.436 -1.046) 1.821 4.048 ( 3.027 0.809 5.385) 6.230 4.144 ( -3.325 3.238 -2.464) 5.255 4.226 ( -3.536 1.661 2.041) 4.408 4.310 ( -4.104 1.493 -4.698) 6.415 4.908 ( 1.018 -0.091 1.530) 1.840 4.938 ( -2.279 0.336 -1.580) 2.793 5.547 ( 1.136 -0.268 1.567) 1.954 5.574 ( 0.981 -0.443 -1.191) 1.605 6.883 ( -0.695 -0.025 0.717) 0.999 6.902 ( -1.524 -0.426 -1.247) 2.015 13.194 ( 0.857 -0.081 1.201) 1.477 13.218 ( 0.313 0.154 -1.099) 1.153 13.366 ( -0.149 0.388 1.304) 1.369 13.402 ( 0.105 0.289 -2.509) 2.528 ======================= Grid point 259 (81/100) ======================= q-point: ( 0.11 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 5.055 -0.000 18.137) 18.829 1.395 ( 10.994 -0.000 14.889) 18.509 1.662 ( 8.339 -0.000 -11.212) 13.973 1.701 ( 2.130 -0.000 -15.929) 16.071 2.163 ( 12.217 -0.000 14.420) 18.899 2.343 ( -0.277 0.000 -3.783) 3.793 2.528 ( 1.014 -0.000 -0.584) 1.170 2.538 ( 1.461 -0.000 -2.287) 2.714 2.729 ( 2.868 -0.000 2.315) 3.686 2.825 ( 4.564 -0.000 -6.446) 7.898 2.888 ( 0.508 -0.000 3.093) 3.135 2.994 ( 2.551 -0.000 -7.326) 7.758 3.440 ( -5.814 0.000 6.232) 8.523 3.558 ( -2.340 0.000 -4.121) 4.738 3.626 ( 7.144 -0.000 -0.428) 7.157 3.628 ( 3.933 -0.000 -1.597) 4.245 4.186 ( -4.221 0.000 3.205) 5.300 4.208 ( 0.618 -0.000 0.800) 1.011 4.547 ( -5.290 0.000 3.246) 6.206 4.597 ( -6.018 0.000 -1.426) 6.185 4.950 ( 0.033 -0.000 3.333) 3.333 5.023 ( -2.875 0.000 -3.463) 4.501 5.423 ( 4.013 -0.000 0.214) 4.019 5.442 ( 3.044 -0.000 -1.997) 3.640 6.937 ( -2.733 0.000 1.338) 3.043 6.963 ( -3.112 0.000 -1.310) 3.376 13.132 ( 2.739 -0.000 0.609) 2.806 13.155 ( 4.828 -0.000 -2.056) 5.247 13.407 ( -0.776 0.000 1.176) 1.409 13.435 ( -1.113 0.000 -1.692) 2.025 ======================= Grid point 260 (82/100) ======================= q-point: ( 0.22 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 9.797 -1.308 13.795) 16.971 1.607 ( 12.944 -2.776 12.718) 18.358 1.751 ( 4.524 -0.274 -12.267) 13.078 1.846 ( 10.612 -4.913 -10.461) 15.690 2.302 ( 2.669 -0.984 3.532) 4.535 2.340 ( 0.155 -1.133 -0.791) 1.390 2.560 ( 2.501 -0.613 0.922) 2.735 2.577 ( 2.571 -0.958 -1.067) 2.944 2.793 ( 3.344 -1.638 4.412) 5.774 2.867 ( 4.762 2.191 0.027) 5.242 2.938 ( 2.139 -2.251 0.756) 3.196 3.068 ( 5.569 -1.954 -7.929) 9.884 3.320 ( -7.437 1.293 5.124) 9.123 3.448 ( -8.215 1.693 -6.394) 10.547 3.725 ( 7.235 0.534 1.048) 7.330 3.748 ( 8.052 -0.303 -1.350) 8.170 4.125 ( -2.700 1.213 6.818) 7.433 4.218 ( 0.615 0.514 -2.521) 2.645 4.437 ( -7.102 2.311 2.803) 7.977 4.482 ( -7.630 1.150 -1.565) 7.874 4.930 ( -1.294 1.325 1.950) 2.689 4.974 ( -3.753 -0.963 -2.464) 4.592 5.488 ( 3.566 -0.530 0.399) 3.627 5.502 ( 3.166 -1.272 -1.051) 3.571 6.901 ( -1.740 -0.015 0.690) 1.872 6.918 ( -2.862 -0.450 -0.941) 3.046 13.169 ( 2.004 -0.014 1.696) 2.625 13.209 ( 2.139 0.162 -2.424) 3.237 13.392 ( -0.890 0.322 0.904) 1.308 13.420 ( -0.541 0.347 -2.011) 2.111 ======================= Grid point 261 (83/100) ======================= q-point: ( 0.33 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 10.306 -1.046 7.924) 13.042 1.787 ( 5.394 -0.212 -0.273) 5.405 1.856 ( 10.151 0.812 4.895) 11.299 2.041 ( 7.502 -1.154 -8.891) 11.690 2.317 ( 1.008 -3.114 3.060) 4.480 2.385 ( 0.887 -4.293 -3.185) 5.419 2.592 ( 0.065 -1.712 0.112) 1.717 2.620 ( 2.373 0.471 -2.533) 3.502 2.836 ( 1.155 0.281 3.027) 3.252 2.907 ( -0.902 0.829 -3.545) 3.750 2.996 ( 2.208 -0.391 7.076) 7.423 3.098 ( -3.816 0.546 -0.367) 3.872 3.286 ( 2.803 -2.282 -1.069) 3.769 3.355 ( 0.652 -1.342 -5.316) 5.521 3.817 ( 5.667 1.405 2.592) 6.389 3.866 ( 6.061 0.329 -2.218) 6.463 4.072 ( -2.416 0.515 8.037) 8.408 4.201 ( -2.298 1.291 -4.443) 5.166 4.290 ( -6.501 3.865 2.428) 7.943 4.346 ( -7.157 1.863 -2.672) 7.863 4.902 ( -0.971 -0.237 1.452) 1.762 4.933 ( -2.729 -0.726 -1.583) 3.238 5.535 ( 1.374 -0.660 1.012) 1.830 5.553 ( 1.323 -1.235 -0.831) 1.992 6.883 ( -0.742 0.016 0.359) 0.824 6.895 ( -0.198 -0.208 -0.892) 0.937 13.193 ( 0.954 -0.039 1.546) 1.817 13.222 ( 0.055 0.158 -1.370) 1.380 13.374 ( -1.055 0.244 1.149) 1.579 13.409 ( -0.462 0.321 -2.613) 2.673 ======================= Grid point 262 (84/100) ======================= q-point: ( 0.44 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 1.163 2.614 3.220) 4.308 1.811 ( 3.224 2.361 -0.635) 4.046 1.964 ( 6.191 4.752 8.108) 11.253 2.092 ( 4.123 4.170 -3.855) 7.018 2.414 ( 2.050 -5.573 1.861) 6.223 2.469 ( 1.479 -6.229 -3.766) 7.428 2.597 ( 0.582 2.053 0.900) 2.316 2.654 ( 2.047 0.566 -4.764) 5.216 2.802 ( -3.510 3.340 0.795) 4.910 2.820 ( -4.595 0.694 -0.712) 4.701 3.012 ( -0.194 -1.836 2.742) 3.306 3.063 ( 1.372 -0.799 -2.031) 2.578 3.369 ( 2.682 -0.660 2.782) 3.920 3.443 ( 3.943 -1.697 -4.176) 5.989 3.855 ( -1.131 3.442 3.937) 5.350 3.869 ( 0.506 2.543 2.356) 3.504 4.070 ( -4.553 0.648 1.527) 4.846 4.090 ( -2.763 0.394 -0.232) 2.801 4.215 ( 0.163 0.756 -0.118) 0.782 4.272 ( -0.379 -1.679 -4.413) 4.737 4.897 ( -1.610 -1.322 1.259) 2.434 4.919 ( 0.415 -1.106 -1.077) 1.599 5.544 ( -0.902 -0.479 1.419) 1.748 5.568 ( -0.798 -0.884 -1.039) 1.580 6.884 ( 1.096 0.090 1.158) 1.597 6.912 ( 2.437 0.467 -1.719) 3.019 13.196 ( -0.657 0.094 1.016) 1.214 13.216 ( -0.638 -0.064 -0.833) 1.052 13.358 ( -0.837 -0.324 1.478) 1.729 13.398 ( -0.786 -0.085 -2.689) 2.803 ======================= Grid point 263 (85/100) ======================= q-point: (-0.44 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -5.100 6.242 9.213) 12.241 1.829 ( 1.945 4.171 -4.630) 6.528 1.923 ( -1.603 8.311 7.684) 11.432 2.106 ( 2.494 5.219 -7.481) 9.456 2.464 ( -1.128 -2.757 3.236) 4.398 2.517 ( 1.117 1.619 -0.509) 2.032 2.552 ( -2.510 3.641 -1.302) 4.610 2.597 ( -2.236 4.052 -4.596) 6.523 2.759 ( -0.813 -1.149 2.648) 2.999 2.826 ( 1.594 -1.868 -3.852) 4.569 3.064 ( 3.171 -4.470 4.684) 7.210 3.126 ( 2.542 0.667 0.118) 2.630 3.338 ( -1.593 2.533 2.850) 4.133 3.437 ( -2.198 5.647 -5.857) 8.428 3.748 ( -4.533 3.450 3.192) 6.530 3.817 ( -5.571 4.524 -3.608) 8.032 3.981 ( -2.745 -3.624 7.712) 8.952 4.095 ( -2.865 -4.398 -3.359) 6.232 4.282 ( 5.623 -3.041 2.792) 6.976 4.357 ( 5.687 -3.872 -4.539) 8.242 4.894 ( -0.132 -0.957 3.024) 3.175 4.953 ( 1.145 -2.254 -2.992) 3.917 5.523 ( -1.789 0.181 1.461) 2.317 5.552 ( -1.810 -0.161 -1.451) 2.326 6.912 ( 2.726 0.418 1.906) 3.352 6.954 ( 3.657 0.904 -2.281) 4.404 13.171 ( -2.290 0.074 1.101) 2.542 13.198 ( -2.128 -0.181 -1.429) 2.570 13.360 ( 0.242 -0.866 1.260) 1.548 13.391 ( -0.466 -0.667 -2.050) 2.206 ======================= Grid point 264 (86/100) ======================= q-point: (-0.33 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -3.590 7.071 15.361) 17.287 1.734 ( -4.820 10.866 12.806) 17.472 1.816 ( -0.305 4.693 -11.955) 12.847 2.014 ( -4.108 8.211 -13.144) 16.033 2.422 ( -2.590 7.257 4.413) 8.880 2.474 ( 3.203 5.945 -1.150) 6.850 2.513 ( -0.535 0.912 2.210) 2.449 2.574 ( -0.715 -0.817 -3.860) 4.010 2.752 ( -0.946 0.344 4.205) 4.324 2.838 ( -0.499 1.395 -3.890) 4.163 3.017 ( -4.813 7.588 6.348) 11.002 3.129 ( -3.869 1.781 -2.762) 5.076 3.352 ( 3.216 -0.206 1.380) 3.505 3.416 ( 5.004 -4.811 -3.410) 7.734 3.641 ( -4.953 2.254 -0.413) 5.458 3.672 ( -6.311 3.301 -3.181) 7.800 3.997 ( -2.844 -5.778 7.284) 9.723 4.103 ( -2.984 -5.031 -3.403) 6.767 4.420 ( 5.719 -4.718 3.816) 8.338 4.490 ( 4.918 -4.209 -3.178) 7.211 4.912 ( 0.784 -0.886 4.172) 4.337 5.001 ( 1.770 -2.217 -4.577) 5.384 5.490 ( -1.327 1.391 1.027) 2.180 5.522 ( -1.257 1.098 -2.195) 2.758 6.953 ( 3.039 0.640 2.253) 3.836 6.999 ( 3.429 1.149 -2.415) 4.348 13.126 ( -3.623 -0.241 0.995) 3.765 13.154 ( -3.346 0.141 -1.715) 3.763 13.380 ( 0.763 -0.977 0.863) 1.511 13.401 ( 0.545 -1.161 -1.344) 1.858 ======================= Grid point 265 (87/100) ======================= q-point: (-0.22 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -0.648 7.283 19.555) 20.877 1.527 ( -5.392 10.230 16.274) 19.965 1.761 ( 0.182 5.567 -15.243) 16.229 1.840 ( -4.078 10.319 -15.388) 18.972 2.258 ( -3.640 14.466 13.885) 20.379 2.436 ( 2.575 5.645 -2.492) 6.686 2.513 ( -0.082 0.655 -1.184) 1.356 2.547 ( -2.435 1.372 -3.077) 4.157 2.741 ( 1.365 1.513 3.628) 4.161 2.807 ( 1.488 3.105 -1.526) 3.766 2.921 ( -3.020 0.242 -1.113) 3.228 2.978 ( -6.683 3.568 -5.516) 9.372 3.456 ( 3.935 -2.740 5.126) 7.019 3.496 ( -1.947 -1.956 1.487) 3.134 3.559 ( -3.635 2.046 -2.636) 4.934 3.595 ( 0.807 -0.706 -5.842) 5.940 4.033 ( -1.576 -7.909 6.702) 10.486 4.128 ( -1.293 -6.501 -2.782) 7.188 4.537 ( 2.615 -4.225 3.379) 6.009 4.593 ( 2.718 -3.813 -2.168) 5.160 4.925 ( -0.094 -0.236 6.328) 6.333 5.050 ( 1.712 -1.255 -5.964) 6.330 5.452 ( -0.592 2.905 0.280) 2.978 5.489 ( -0.315 2.733 -3.370) 4.351 6.987 ( 2.059 0.588 2.126) 3.018 7.029 ( 2.072 1.194 -2.227) 3.268 13.069 ( -3.715 -0.226 1.452) 3.995 13.104 ( -2.285 0.547 -1.959) 3.059 13.400 ( 0.506 -0.913 1.240) 1.621 13.428 ( 0.824 -1.279 -1.486) 2.127 ======================= Grid point 266 (88/100) ======================= q-point: (-0.11 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.000 7.980 20.171) 21.693 1.386 ( 0.000 6.703 18.071) 19.274 1.677 ( 0.000 11.411 -15.870) 19.547 1.711 ( 0.000 4.407 -14.767) 15.410 2.054 ( 0.000 13.596 21.672) 25.584 2.418 ( 0.000 5.151 -14.878) 15.744 2.481 ( -0.000 -0.650 2.212) 2.305 2.522 ( 0.000 0.377 -1.330) 1.382 2.739 ( 0.000 1.776 2.533) 3.094 2.802 ( 0.000 3.523 -3.522) 4.982 2.867 ( 0.000 0.004 0.674) 0.674 2.935 ( -0.000 -1.781 -5.486) 5.768 3.478 ( -0.000 -0.650 1.685) 1.806 3.505 ( -0.000 -0.734 5.364) 5.414 3.511 ( 0.000 1.141 -1.946) 2.256 3.614 ( -0.000 -0.566 -5.826) 5.853 4.116 ( -0.000 -8.005 6.089) 10.057 4.207 ( -0.000 -7.824 -2.818) 8.316 4.595 ( -0.000 -2.974 3.294) 4.438 4.652 ( -0.000 -2.774 -2.456) 3.705 4.920 ( 0.000 0.232 8.358) 8.361 5.071 ( 0.000 0.014 -6.723) 6.723 5.409 ( 0.000 3.615 0.215) 3.622 5.451 ( 0.000 3.638 -3.889) 5.326 6.998 ( 0.000 0.356 1.699) 1.736 7.033 ( 0.000 1.048 -1.862) 2.137 13.036 ( 0.000 0.032 2.154) 2.154 13.079 ( 0.000 0.476 -2.186) 2.237 13.414 ( -0.000 -0.719 1.651) 1.801 13.448 ( -0.000 -1.035 -1.787) 2.065 ======================= Grid point 269 (89/100) ======================= q-point: ( 0.22 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 11.781 -0.000 9.219) 14.960 1.783 ( 8.967 -0.000 1.997) 9.187 1.878 ( 12.803 -0.000 -0.337) 12.807 2.006 ( 12.376 -0.000 -6.797) 14.120 2.320 ( -0.846 0.000 -0.206) 0.871 2.323 ( 0.362 -0.000 -0.486) 0.606 2.556 ( -0.271 0.000 2.453) 2.467 2.624 ( 1.812 -0.000 -4.139) 4.518 2.820 ( 1.573 -0.000 4.231) 4.514 2.908 ( -0.492 0.000 -4.405) 4.433 3.016 ( 6.453 -0.000 5.886) 8.734 3.095 ( -3.386 0.000 1.683) 3.782 3.271 ( 3.075 -0.000 -2.488) 3.955 3.340 ( -5.029 0.000 -6.063) 7.877 3.838 ( 6.561 -0.000 1.753) 6.791 3.868 ( 7.519 -0.000 -1.482) 7.664 4.073 ( -4.493 0.000 8.492) 9.607 4.210 ( -2.577 0.000 -5.133) 5.744 4.347 ( -6.022 0.000 1.494) 6.205 4.370 ( -7.452 0.000 -0.769) 7.492 4.901 ( -3.976 0.000 0.833) 4.062 4.919 ( -1.388 0.000 -0.910) 1.660 5.527 ( 1.393 -0.000 0.462) 1.468 5.535 ( 1.692 -0.000 -0.449) 1.750 6.883 ( -1.055 0.000 0.243) 1.082 6.893 ( 0.654 -0.000 -0.785) 1.021 13.192 ( 0.977 -0.000 1.725) 1.983 13.224 ( -0.050 0.000 -1.487) 1.488 13.376 ( -1.405 0.000 1.105) 1.788 13.413 ( -0.700 0.000 -2.740) 2.828 ======================= Grid point 270 (90/100) ======================= q-point: ( 0.33 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 8.034 0.723 4.453) 9.214 1.868 ( 3.519 2.156 -0.796) 4.203 2.077 ( 12.873 3.687 5.041) 14.308 2.167 ( 7.278 1.542 -3.104) 8.061 2.319 ( 2.263 -1.594 1.812) 3.308 2.360 ( 1.430 -2.942 -2.024) 3.847 2.572 ( 1.151 -2.216 1.992) 3.194 2.643 ( 1.440 -0.745 -5.085) 5.337 2.826 ( -2.387 -0.381 0.701) 2.516 2.851 ( -6.466 0.143 -1.323) 6.601 3.017 ( -0.857 2.367 3.015) 3.927 3.065 ( -0.491 0.114 -1.195) 1.297 3.344 ( 6.040 -0.269 0.036) 6.046 3.383 ( 5.601 -2.943 -3.284) 7.129 3.901 ( 0.964 1.512 4.366) 4.720 3.948 ( 2.478 2.628 0.314) 3.625 4.026 ( -0.831 -2.196 5.075) 5.592 4.142 ( -5.191 0.652 -5.045) 7.268 4.249 ( -4.035 2.110 0.076) 4.554 4.269 ( -4.408 0.985 -1.729) 4.836 4.857 ( -2.493 -1.533 2.230) 3.679 4.898 ( -1.777 -0.695 -1.849) 2.657 5.533 ( -0.643 -0.342 0.899) 1.157 5.547 ( -0.656 -0.696 -0.561) 1.109 6.886 ( 1.424 0.054 1.452) 2.034 6.920 ( 2.895 0.208 -2.052) 3.555 13.197 ( -0.440 0.040 1.052) 1.141 13.215 ( -0.921 -0.005 -0.716) 1.166 13.353 ( -1.429 -0.119 1.562) 2.121 13.397 ( -1.285 0.004 -2.947) 3.215 ======================= Grid point 271 (91/100) ======================= q-point: (-0.56 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -1.927 6.185 4.972) 8.166 1.895 ( 2.933 2.014 -3.323) 4.869 2.128 ( 2.171 9.278 6.481) 11.524 2.220 ( 4.226 4.513 -1.849) 6.453 2.374 ( -0.252 -4.043 2.271) 4.644 2.430 ( 1.831 -5.075 -2.496) 5.945 2.630 ( 2.170 -0.458 1.056) 2.456 2.678 ( -0.921 2.351 -2.943) 3.878 2.762 ( -1.719 -0.809 0.401) 1.942 2.793 ( 2.200 -0.505 -2.967) 3.728 3.004 ( 1.027 0.236 3.739) 3.885 3.092 ( 3.626 -1.013 -4.683) 6.008 3.410 ( 1.619 1.960 3.841) 4.606 3.485 ( 2.814 -0.970 -3.762) 4.797 3.837 ( -4.870 1.427 6.476) 8.228 3.912 ( -2.547 2.976 0.262) 3.925 4.003 ( -5.635 4.789 0.188) 7.398 4.030 ( -3.136 1.599 -0.766) 3.602 4.230 ( 0.903 -1.843 0.164) 2.059 4.274 ( 4.409 -3.173 -3.939) 6.710 4.854 ( -1.207 -2.621 2.044) 3.536 4.888 ( -1.735 -3.102 -1.458) 3.842 5.521 ( -1.149 -0.224 0.755) 1.393 5.536 ( -1.659 -0.978 -0.783) 2.079 6.921 ( 3.082 0.302 2.312) 3.864 6.971 ( 3.930 0.582 -2.747) 4.830 13.173 ( -2.597 0.070 1.071) 2.810 13.195 ( -1.859 -0.056 -1.072) 2.147 13.344 ( -0.046 -0.518 1.329) 1.427 13.379 ( -1.057 -0.368 -2.329) 2.584 ======================= Grid point 272 (92/100) ======================= q-point: (-0.44 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -2.076 8.066 10.568) 13.455 1.895 ( 0.989 3.322 -9.267) 9.894 1.981 ( -5.675 9.866 9.642) 14.917 2.154 ( -4.838 4.915 -7.061) 9.870 2.436 ( 1.617 -3.262 2.914) 4.663 2.501 ( 0.681 -3.021 -3.438) 4.627 2.595 ( -0.150 3.671 0.581) 3.720 2.628 ( 0.522 3.724 -2.682) 4.618 2.790 ( 4.968 2.709 3.858) 6.848 2.870 ( 3.438 1.726 -3.857) 5.447 3.063 ( 3.682 -3.191 5.784) 7.562 3.165 ( 2.383 0.697 -3.160) 4.018 3.359 ( -0.492 3.874 4.615) 6.045 3.452 ( -3.295 4.304 -4.213) 6.865 3.725 ( -5.644 4.582 2.664) 7.743 3.783 ( -7.423 4.693 -2.225) 9.059 3.906 ( -2.159 0.505 3.840) 4.434 3.995 ( -2.743 -3.435 -3.901) 5.877 4.314 ( 4.065 -4.678 3.810) 7.275 4.391 ( 4.299 -4.388 -3.969) 7.314 4.871 ( -0.791 -3.145 2.902) 4.352 4.923 ( 0.543 -4.779 -2.336) 5.347 5.506 ( -0.720 0.129 0.340) 0.806 5.524 ( -0.886 -0.555 -1.423) 1.766 6.967 ( 3.212 0.562 2.681) 4.221 7.022 ( 3.527 0.887 -2.915) 4.661 13.122 ( -3.863 -0.145 1.663) 4.209 13.159 ( -2.649 0.228 -1.956) 3.301 13.359 ( 0.823 -0.787 0.562) 1.270 13.378 ( 0.008 -0.924 -1.303) 1.597 ======================= Grid point 273 (93/100) ======================= q-point: (-0.33 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.557 8.454 15.885) 18.003 1.753 ( -6.945 9.802 12.250) 17.158 1.882 ( 1.416 4.966 -12.373) 13.407 2.011 ( -5.448 5.125 -13.279) 15.241 2.456 ( -0.371 0.061 3.160) 3.182 2.515 ( 0.276 0.562 -1.593) 1.711 2.569 ( 0.855 5.317 3.463) 6.402 2.639 ( 4.353 3.426 -3.008) 6.304 2.816 ( 5.285 5.997 3.620) 8.775 2.870 ( 1.629 3.929 -1.515) 4.515 3.016 ( -5.550 7.199 3.659) 9.799 3.091 ( -6.093 7.297 -3.081) 9.993 3.393 ( 4.134 -2.405 3.305) 5.813 3.436 ( 3.522 -1.986 0.591) 4.086 3.604 ( -3.835 1.869 -2.485) 4.938 3.632 ( -5.329 3.575 -4.038) 7.582 3.887 ( -2.727 -3.706 6.003) 7.564 3.998 ( -2.677 -4.571 -4.684) 7.071 4.426 ( 2.465 -5.508 3.912) 7.191 4.494 ( 2.277 -4.947 -2.899) 6.170 4.898 ( -0.233 -2.886 5.399) 6.126 4.995 ( 1.721 -3.913 -4.073) 5.904 5.496 ( 0.030 1.004 -0.473) 1.111 5.520 ( -0.113 0.126 -2.610) 2.616 7.001 ( 2.026 0.685 2.664) 3.417 7.055 ( 2.068 1.075 -2.798) 3.641 13.066 ( -3.159 -0.066 2.358) 3.943 13.116 ( -2.013 0.545 -2.665) 3.384 13.379 ( 0.451 -0.927 0.665) 1.226 13.398 ( 0.667 -1.345 -1.158) 1.896 ======================= Grid point 274 (94/100) ======================= q-point: (-0.22 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 0.000 8.566 20.244) 21.982 1.575 ( 0.000 9.716 14.144) 17.159 1.834 ( 0.000 6.186 -11.931) 13.440 1.899 ( 0.000 7.032 -19.035) 20.292 2.431 ( 0.000 17.159 13.068) 21.568 2.464 ( -0.000 -0.938 2.618) 2.781 2.521 ( -0.000 -0.361 -2.862) 2.885 2.608 ( 0.000 9.521 -4.372) 10.477 2.813 ( 0.000 4.666 4.859) 6.736 2.880 ( 0.000 1.866 -0.669) 1.983 2.900 ( 0.000 5.094 -3.977) 6.463 2.913 ( 0.000 2.799 -4.103) 4.966 3.454 ( -0.000 -1.450 4.051) 4.303 3.485 ( -0.000 -0.927 5.077) 5.161 3.546 ( 0.000 1.807 -5.431) 5.723 3.596 ( -0.000 -1.039 -6.218) 6.305 3.925 ( -0.000 -7.636 7.021) 10.373 4.035 ( -0.000 -6.691 -3.971) 7.780 4.503 ( -0.000 -5.118 3.625) 6.272 4.567 ( -0.000 -4.761 -2.763) 5.505 4.919 ( -0.000 -1.073 7.225) 7.304 5.045 ( -0.000 -2.437 -5.180) 5.724 5.479 ( 0.000 2.258 -0.689) 2.361 5.513 ( 0.000 1.367 -3.840) 4.076 7.010 ( 0.000 0.663 2.417) 2.506 7.059 ( 0.000 1.180 -2.565) 2.823 13.038 ( 0.000 0.118 2.700) 2.703 13.092 ( 0.000 0.662 -2.798) 2.875 13.394 ( -0.000 -1.011 1.116) 1.506 13.419 ( -0.000 -1.439 -1.426) 2.026 ======================= Grid point 279 (95/100) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 2.502 -0.000 1.271) 2.806 1.913 ( 0.275 -0.000 -0.044) 0.279 2.263 ( 5.933 -0.000 3.992) 7.151 2.267 ( 3.529 -0.000 1.973) 4.043 2.324 ( -0.611 0.000 0.539) 0.815 2.358 ( -0.520 0.000 -1.649) 1.729 2.611 ( 5.979 -0.000 4.188) 7.300 2.684 ( 4.296 -0.000 -3.160) 5.333 2.755 ( -3.577 0.000 -1.400) 3.841 2.773 ( -2.705 0.000 -2.983) 4.027 3.033 ( 1.027 -0.000 1.763) 2.040 3.088 ( 3.590 -0.000 -3.542) 5.043 3.439 ( 4.063 -0.000 0.205) 4.068 3.447 ( 5.707 -0.000 -0.755) 5.757 3.839 ( -7.431 0.000 6.604) 9.942 3.928 ( -7.853 0.000 -2.048) 8.116 4.056 ( 4.599 -0.000 4.542) 6.464 4.126 ( 0.664 -0.000 -3.319) 3.384 4.193 ( -2.965 0.000 0.527) 3.011 4.242 ( 0.361 -0.000 -3.985) 4.001 4.812 ( -2.034 0.000 2.185) 2.985 4.848 ( -3.988 0.000 -1.470) 4.250 5.519 ( -0.637 0.000 0.178) 0.661 5.522 ( -1.811 0.000 -0.163) 1.818 6.924 ( 3.203 -0.000 2.460) 4.039 6.977 ( 4.011 -0.000 -2.919) 4.961 13.174 ( -2.750 0.000 1.120) 2.969 13.195 ( -1.705 0.000 -0.964) 1.959 13.338 ( -0.157 0.000 1.324) 1.333 13.375 ( -1.301 0.000 -2.471) 2.793 ======================= Grid point 280 (96/100) ======================= q-point: (-0.56 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -0.940 6.154 3.685) 7.235 1.931 ( 0.651 -0.456 -3.780) 3.863 2.158 ( -8.549 5.506 5.410) 11.518 2.228 ( -7.970 0.975 -1.256) 8.127 2.368 ( 4.235 -1.170 1.917) 4.794 2.418 ( 2.849 -3.831 -2.388) 5.338 2.648 ( -1.139 1.657 0.958) 2.227 2.669 ( -2.803 0.262 -0.464) 2.853 2.816 ( 9.571 0.115 1.106) 9.635 2.864 ( 8.627 -2.078 -2.933) 9.346 3.058 ( 4.323 1.814 4.235) 6.317 3.164 ( 5.848 0.329 -5.781) 8.230 3.461 ( 0.831 3.540 2.986) 4.705 3.502 ( -0.155 0.487 -1.351) 1.444 3.728 ( -7.480 -1.710 4.166) 8.731 3.792 ( -10.135 -2.462 -1.836) 10.590 4.038 ( -0.622 8.187 2.153) 8.488 4.083 ( -0.072 7.012 -2.412) 7.416 4.217 ( 2.604 -4.092 3.544) 6.008 4.307 ( 3.993 -3.052 -4.974) 7.071 4.789 ( -4.268 -2.942 1.418) 5.374 4.811 ( -1.405 -4.270 -0.764) 4.560 5.498 ( -1.390 -0.468 0.569) 1.573 5.517 ( 0.182 -0.091 -1.174) 1.192 6.976 ( 3.299 0.221 2.909) 4.404 7.036 ( 3.549 0.337 -3.180) 4.777 13.120 ( -3.897 -0.035 2.101) 4.428 13.163 ( -2.340 0.103 -2.153) 3.181 13.347 ( 0.898 -0.294 0.338) 1.003 13.363 ( -0.395 -0.346 -1.337) 1.436 ======================= Grid point 281 (97/100) ======================= q-point: (-0.44 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 0.585 7.935 8.953) 11.978 1.929 ( -2.751 4.365 -0.126) 5.162 1.969 ( -3.362 3.840 -0.932) 5.189 2.086 ( -7.400 1.850 -6.344) 9.921 2.428 ( 1.167 -1.446 3.387) 3.863 2.487 ( 1.369 -2.274 -2.418) 3.591 2.607 ( -1.615 -0.838 1.278) 2.223 2.654 ( 0.302 -0.328 -3.327) 3.357 2.929 ( 6.293 3.591 3.228) 7.932 2.979 ( 7.022 3.309 -1.915) 7.995 3.130 ( 5.060 2.881 5.292) 7.869 3.225 ( 1.207 2.396 -3.495) 4.406 3.402 ( 0.583 4.254 4.316) 6.088 3.458 ( 0.474 2.892 -1.442) 3.266 3.624 ( -8.989 -1.815 2.584) 9.528 3.670 ( -8.649 -0.296 -1.879) 8.855 3.944 ( -0.337 7.055 0.253) 7.068 3.995 ( 0.148 6.814 -4.485) 8.159 4.310 ( 2.377 -4.612 4.466) 6.846 4.391 ( 1.845 -3.952 -3.692) 5.714 4.787 ( -2.417 -6.502 4.790) 8.430 4.874 ( 0.917 -6.735 -3.689) 7.734 5.492 ( -0.464 -0.899 0.510) 1.133 5.522 ( 0.392 0.220 -2.159) 2.205 7.014 ( 2.020 0.440 2.970) 3.618 7.074 ( 2.037 0.634 -3.119) 3.779 13.066 ( -2.817 0.015 2.944) 4.075 13.126 ( -1.795 0.343 -3.158) 3.648 13.363 ( 0.393 -0.484 0.055) 0.626 13.372 ( 0.536 -0.909 -0.850) 1.355 ======================= Grid point 282 (98/100) ======================= q-point: (-0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 0.000 8.269 14.528) 16.717 1.785 ( 0.000 8.697 9.373) 12.786 1.958 ( 0.000 4.535 -8.149) 9.325 1.987 ( 0.000 1.561 -14.473) 14.557 2.443 ( -0.000 -0.796 3.483) 3.573 2.509 ( -0.000 -0.750 -2.941) 3.035 2.618 ( -0.000 -0.643 2.791) 2.864 2.672 ( -0.000 -1.333 -3.013) 3.294 2.928 ( 0.000 5.342 5.168) 7.433 3.012 ( 0.000 4.681 -3.644) 5.932 3.046 ( 0.000 12.247 5.064) 13.253 3.127 ( 0.000 10.342 -2.844) 10.726 3.442 ( 0.000 1.243 7.127) 7.235 3.470 ( -0.000 -0.361 3.983) 3.999 3.551 ( -0.000 -1.544 -2.539) 2.972 3.571 ( -0.000 -1.115 -6.219) 6.318 3.874 ( 0.000 4.198 1.664) 4.516 3.954 ( 0.000 0.624 -5.304) 5.341 4.383 ( -0.000 -5.344 4.066) 6.714 4.455 ( -0.000 -4.951 -3.206) 5.898 4.844 ( -0.000 -5.986 6.596) 8.907 4.957 ( -0.000 -5.771 -4.387) 7.249 5.499 ( -0.000 -0.648 -0.738) 0.981 5.521 ( 0.000 0.334 -2.417) 2.440 7.025 ( 0.000 0.589 2.859) 2.919 7.082 ( 0.000 0.869 -2.977) 3.101 13.041 ( 0.000 0.141 3.205) 3.208 13.106 ( 0.000 0.546 -3.378) 3.422 13.373 ( -0.000 -0.785 0.483) 0.922 13.389 ( -0.000 -1.208 -1.112) 1.642 ======================= Grid point 289 (99/100) ======================= q-point: ( 0.44 -0.56 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 0.703 -0.000 0.489) 0.856 1.919 ( 1.028 -0.000 -0.983) 1.423 2.045 ( -8.640 0.000 3.369) 9.274 2.093 ( -7.885 0.000 -1.521) 8.031 2.418 ( 1.973 -0.000 2.480) 3.169 2.445 ( 3.748 -0.000 -0.641) 3.802 2.594 ( -4.478 0.000 1.464) 4.711 2.648 ( -1.245 0.000 -4.236) 4.415 2.973 ( 8.006 -0.000 2.404) 8.359 3.000 ( 9.400 -0.000 -0.422) 9.410 3.165 ( 7.881 -0.000 3.585) 8.658 3.239 ( 1.948 -0.000 -2.787) 3.401 3.493 ( -0.283 0.000 1.841) 1.863 3.495 ( -0.461 0.000 1.050) 1.146 3.600 ( -11.016 0.000 -0.018) 11.016 3.618 ( -5.478 0.000 -1.905) 5.800 4.083 ( -1.337 0.000 1.299) 1.864 4.125 ( 0.613 -0.000 -2.318) 2.397 4.246 ( 3.628 -0.000 4.472) 5.758 4.339 ( 2.375 -0.000 -4.458) 5.051 4.691 ( -4.487 0.000 3.679) 5.802 4.767 ( -0.687 0.000 -3.588) 3.653 5.480 ( -0.596 0.000 1.721) 1.821 5.524 ( 0.561 -0.000 -2.476) 2.539 7.019 ( 2.020 -0.000 3.071) 3.676 7.082 ( 2.025 -0.000 -3.232) 3.814 13.066 ( -2.707 0.000 3.144) 4.149 13.130 ( -1.718 0.000 -3.333) 3.750 13.359 ( 0.067 -0.000 -0.437) 0.442 13.360 ( 0.785 -0.000 -0.488) 0.925 ======================= Grid point 291 (100/100) ======================= q-point: (-0.44 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 0.000 6.748 5.414) 8.652 1.935 ( 0.000 4.338 4.393) 6.174 1.975 ( -0.000 -2.763 -5.386) 6.053 2.017 ( 0.000 0.737 -3.883) 3.952 2.434 ( -0.000 -0.033 3.827) 3.827 2.491 ( -0.000 -0.655 -1.751) 1.869 2.558 ( -0.000 -2.335 2.504) 3.424 2.641 ( -0.000 -0.985 -5.765) 5.849 3.023 ( 0.000 2.591 4.205) 4.939 3.087 ( 0.000 1.802 -2.838) 3.362 3.214 ( 0.000 2.312 4.459) 5.022 3.252 ( 0.000 1.957 0.406) 1.999 3.469 ( 0.000 0.144 2.492) 2.496 3.477 ( 0.000 2.425 4.347) 4.978 3.537 ( -0.000 -1.079 -1.547) 1.886 3.552 ( -0.000 -0.504 -5.611) 5.633 4.025 ( 0.000 7.275 1.435) 7.415 4.087 ( 0.000 7.253 -4.525) 8.549 4.291 ( -0.000 -2.452 4.401) 5.038 4.370 ( -0.000 -2.266 -3.590) 4.246 4.688 ( -0.000 -5.950 5.861) 8.352 4.803 ( -0.000 -6.513 -5.208) 8.339 5.479 ( -0.000 -0.614 1.734) 1.839 5.528 ( 0.000 0.169 -2.848) 2.853 7.034 ( 0.000 0.232 3.057) 3.066 7.096 ( 0.000 0.327 -3.181) 3.198 13.043 ( 0.000 0.062 3.495) 3.495 13.115 ( 0.000 0.209 -3.716) 3.722 13.361 ( -0.000 -0.234 -0.035) 0.237 13.369 ( -0.000 -0.522 -0.830) 0.981 =================== 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 3/17010 10.0 234.003 205.146 245.431 0.000 0.000 0.000 3/17010 20.0 38.051 38.454 38.454 0.000 0.000 0.000 3/17010 30.0 13.812 14.978 14.147 0.000 0.000 0.000 3/17010 40.0 7.636 8.538 7.856 0.000 0.000 0.000 3/17010 50.0 5.176 5.855 5.328 0.000 0.000 0.000 3/17010 60.0 3.914 4.443 4.024 0.000 0.000 0.000 3/17010 70.0 3.158 3.585 3.241 0.000 0.000 0.000 3/17010 80.0 2.655 3.011 2.720 0.000 0.000 0.000 3/17010 90.0 2.297 2.600 2.349 0.000 0.000 0.000 3/17010 100.0 2.028 2.292 2.071 0.000 0.000 0.000 3/17010 110.0 1.820 2.051 1.855 0.000 0.000 0.000 3/17010 120.0 1.653 1.859 1.681 0.000 0.000 0.000 3/17010 130.0 1.516 1.701 1.539 0.000 0.000 0.000 3/17010 140.0 1.402 1.568 1.421 0.000 0.000 0.000 3/17010 150.0 1.306 1.456 1.320 0.000 0.000 0.000 3/17010 160.0 1.223 1.359 1.233 0.000 0.000 0.000 3/17010 170.0 1.151 1.275 1.158 0.000 0.000 0.000 3/17010 180.0 1.088 1.202 1.092 0.000 0.000 0.000 3/17010 190.0 1.032 1.136 1.033 0.000 0.000 0.000 3/17010 200.0 0.982 1.078 0.981 0.000 0.000 0.000 3/17010 210.0 0.937 1.026 0.934 0.000 0.000 0.000 3/17010 220.0 0.897 0.979 0.892 0.000 0.000 0.000 3/17010 230.0 0.860 0.936 0.854 0.000 0.000 0.000 3/17010 240.0 0.827 0.896 0.818 0.000 0.000 0.000 3/17010 250.0 0.796 0.861 0.786 0.000 0.000 0.000 3/17010 260.0 0.768 0.828 0.757 0.000 0.000 0.000 3/17010 270.0 0.742 0.797 0.730 0.000 0.000 0.000 3/17010 280.0 0.718 0.769 0.704 0.000 0.000 0.000 3/17010 290.0 0.696 0.743 0.681 0.000 0.000 0.000 3/17010 300.0 0.675 0.718 0.659 0.000 0.000 0.000 3/17010 310.0 0.655 0.696 0.639 0.000 0.000 0.000 3/17010 320.0 0.637 0.674 0.620 0.000 0.000 0.000 3/17010 330.0 0.620 0.654 0.602 0.000 0.000 0.000 3/17010 340.0 0.604 0.636 0.585 0.000 0.000 0.000 3/17010 350.0 0.589 0.618 0.569 0.000 0.000 0.000 3/17010 360.0 0.574 0.601 0.554 0.000 0.000 0.000 3/17010 370.0 0.561 0.585 0.540 0.000 0.000 0.000 3/17010 380.0 0.548 0.570 0.527 0.000 0.000 0.000 3/17010 390.0 0.536 0.556 0.514 0.000 0.000 0.000 3/17010 400.0 0.524 0.543 0.502 0.000 0.000 0.000 3/17010 410.0 0.513 0.530 0.491 0.000 0.000 0.000 3/17010 420.0 0.503 0.518 0.480 0.000 0.000 0.000 3/17010 430.0 0.493 0.506 0.469 0.000 0.000 0.000 3/17010 440.0 0.483 0.495 0.459 0.000 0.000 0.000 3/17010 450.0 0.474 0.485 0.450 0.000 0.000 0.000 3/17010 460.0 0.465 0.475 0.441 0.000 0.000 0.000 3/17010 470.0 0.457 0.465 0.432 0.000 0.000 0.000 3/17010 480.0 0.449 0.456 0.424 0.000 0.000 0.000 3/17010 490.0 0.441 0.447 0.416 0.000 0.000 0.000 3/17010 500.0 0.434 0.438 0.408 0.000 0.000 0.000 3/17010 510.0 0.427 0.430 0.401 0.000 0.000 0.000 3/17010 520.0 0.420 0.422 0.394 0.000 0.000 0.000 3/17010 530.0 0.414 0.415 0.387 0.000 0.000 0.000 3/17010 540.0 0.407 0.407 0.381 0.000 0.000 0.000 3/17010 550.0 0.401 0.400 0.374 0.000 0.000 0.000 3/17010 560.0 0.395 0.394 0.368 0.000 0.000 0.000 3/17010 570.0 0.390 0.387 0.362 0.000 0.000 0.000 3/17010 580.0 0.384 0.381 0.357 0.000 0.000 0.000 3/17010 590.0 0.379 0.375 0.351 0.000 0.000 0.000 3/17010 600.0 0.374 0.369 0.346 0.000 0.000 0.000 3/17010 610.0 0.369 0.363 0.341 0.000 0.000 0.000 3/17010 620.0 0.364 0.358 0.336 0.000 0.000 0.000 3/17010 630.0 0.359 0.352 0.331 0.000 0.000 0.000 3/17010 640.0 0.355 0.347 0.326 0.000 0.000 0.000 3/17010 650.0 0.350 0.342 0.322 0.000 0.000 0.000 3/17010 660.0 0.346 0.337 0.318 0.000 0.000 0.000 3/17010 670.0 0.342 0.332 0.313 0.000 0.000 0.000 3/17010 680.0 0.338 0.328 0.309 0.000 0.000 0.000 3/17010 690.0 0.334 0.323 0.305 0.000 0.000 0.000 3/17010 700.0 0.330 0.319 0.301 0.000 0.000 0.000 3/17010 710.0 0.327 0.315 0.298 0.000 0.000 0.000 3/17010 720.0 0.323 0.311 0.294 0.000 0.000 0.000 3/17010 730.0 0.320 0.307 0.290 0.000 0.000 0.000 3/17010 740.0 0.316 0.303 0.287 0.000 0.000 0.000 3/17010 750.0 0.313 0.299 0.283 0.000 0.000 0.000 3/17010 760.0 0.310 0.296 0.280 0.000 0.000 0.000 3/17010 770.0 0.307 0.292 0.277 0.000 0.000 0.000 3/17010 780.0 0.304 0.289 0.274 0.000 0.000 0.000 3/17010 790.0 0.301 0.285 0.271 0.000 0.000 0.000 3/17010 800.0 0.298 0.282 0.268 0.000 0.000 0.000 3/17010 810.0 0.295 0.279 0.265 0.000 0.000 0.000 3/17010 820.0 0.292 0.275 0.262 0.000 0.000 0.000 3/17010 830.0 0.290 0.272 0.259 0.000 0.000 0.000 3/17010 840.0 0.287 0.269 0.257 0.000 0.000 0.000 3/17010 850.0 0.284 0.266 0.254 0.000 0.000 0.000 3/17010 860.0 0.282 0.264 0.252 0.000 0.000 0.000 3/17010 870.0 0.279 0.261 0.249 0.000 0.000 0.000 3/17010 880.0 0.277 0.258 0.247 0.000 0.000 0.000 3/17010 890.0 0.275 0.255 0.244 0.000 0.000 0.000 3/17010 900.0 0.272 0.253 0.242 0.000 0.000 0.000 3/17010 910.0 0.270 0.250 0.240 0.000 0.000 0.000 3/17010 920.0 0.268 0.248 0.237 0.000 0.000 0.000 3/17010 930.0 0.266 0.245 0.235 0.000 0.000 0.000 3/17010 940.0 0.264 0.243 0.233 0.000 0.000 0.000 3/17010 950.0 0.262 0.241 0.231 0.000 0.000 0.000 3/17010 960.0 0.260 0.238 0.229 0.000 0.000 0.000 3/17010 970.0 0.258 0.236 0.227 0.000 0.000 0.000 3/17010 980.0 0.256 0.234 0.225 0.000 0.000 0.000 3/17010 990.0 0.254 0.232 0.223 0.000 0.000 0.000 3/17010 1000.0 0.252 0.230 0.221 0.000 0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m997.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:31:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|