----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:19]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.993152990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.993152990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.481248890000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *3 Na 0.50000000000000 0.00000000000000 0.64909409179244 22.990 4 Na 0.00000000000000 0.50000000000000 0.35090590820756 22.990 *5 S 0.50000000000000 0.00000000000000 0.21639629393472 32.065 6 S 0.00000000000000 0.50000000000000 0.78360370606528 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.993152990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.993152990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.481248890000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 *3 Na 0.50000000000000 0.00000000000000 0.64909409179244 22.990 > 3 4 Na 0.00000000000000 0.50000000000000 0.35090590820756 22.990 > 4 *5 S 0.50000000000000 0.00000000000000 0.21639629393472 32.065 > 5 6 S 0.00000000000000 0.50000000000000 0.78360370606528 32.065 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.979458970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.979458970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.962497780000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 Na 0.16666666666667 0.00000000000000 0.32454704589622 22.990 > 3 38 Na 0.50000000000000 0.00000000000000 0.32454704589622 22.990 > 3 39 Na 0.83333333333333 0.00000000000000 0.32454704589622 22.990 > 3 40 Na 0.16666666666667 0.33333333333333 0.32454704589622 22.990 > 3 41 Na 0.50000000000000 0.33333333333333 0.32454704589622 22.990 > 3 42 Na 0.83333333333333 0.33333333333333 0.32454704589622 22.990 > 3 43 Na 0.16666666666667 0.66666666666667 0.32454704589622 22.990 > 3 44 Na 0.50000000000000 0.66666666666667 0.32454704589622 22.990 > 3 45 Na 0.83333333333333 0.66666666666667 0.32454704589622 22.990 > 3 46 Na 0.16666666666667 0.00000000000000 0.82454704589622 22.990 > 3 47 Na 0.50000000000000 0.00000000000000 0.82454704589622 22.990 > 3 48 Na 0.83333333333333 0.00000000000000 0.82454704589622 22.990 > 3 49 Na 0.16666666666667 0.33333333333333 0.82454704589622 22.990 > 3 50 Na 0.50000000000000 0.33333333333333 0.82454704589622 22.990 > 3 51 Na 0.83333333333333 0.33333333333333 0.82454704589622 22.990 > 3 52 Na 0.16666666666667 0.66666666666667 0.82454704589622 22.990 > 3 53 Na 0.50000000000000 0.66666666666667 0.82454704589622 22.990 > 3 54 Na 0.83333333333333 0.66666666666667 0.82454704589622 22.990 > 3 55 Na 0.00000000000000 0.16666666666667 0.17545295410378 22.990 > 4 56 Na 0.33333333333333 0.16666666666667 0.17545295410378 22.990 > 4 57 Na 0.66666666666667 0.16666666666667 0.17545295410378 22.990 > 4 58 Na 0.00000000000000 0.50000000000000 0.17545295410378 22.990 > 4 59 Na 0.33333333333333 0.50000000000000 0.17545295410378 22.990 > 4 60 Na 0.66666666666667 0.50000000000000 0.17545295410378 22.990 > 4 61 Na 0.00000000000000 0.83333333333333 0.17545295410378 22.990 > 4 62 Na 0.33333333333333 0.83333333333333 0.17545295410378 22.990 > 4 63 Na 0.66666666666667 0.83333333333333 0.17545295410378 22.990 > 4 64 Na 0.00000000000000 0.16666666666667 0.67545295410378 22.990 > 4 65 Na 0.33333333333333 0.16666666666667 0.67545295410378 22.990 > 4 66 Na 0.66666666666667 0.16666666666667 0.67545295410378 22.990 > 4 67 Na 0.00000000000000 0.50000000000000 0.67545295410378 22.990 > 4 68 Na 0.33333333333333 0.50000000000000 0.67545295410378 22.990 > 4 69 Na 0.66666666666667 0.50000000000000 0.67545295410378 22.990 > 4 70 Na 0.00000000000000 0.83333333333333 0.67545295410378 22.990 > 4 71 Na 0.33333333333333 0.83333333333333 0.67545295410378 22.990 > 4 72 Na 0.66666666666667 0.83333333333333 0.67545295410378 22.990 > 4 *73 S 0.16666666666667 0.00000000000000 0.10819814696736 32.065 > 5 74 S 0.50000000000000 0.00000000000000 0.10819814696736 32.065 > 5 75 S 0.83333333333333 0.00000000000000 0.10819814696736 32.065 > 5 76 S 0.16666666666667 0.33333333333333 0.10819814696736 32.065 > 5 77 S 0.50000000000000 0.33333333333333 0.10819814696736 32.065 > 5 78 S 0.83333333333333 0.33333333333333 0.10819814696736 32.065 > 5 79 S 0.16666666666667 0.66666666666667 0.10819814696736 32.065 > 5 80 S 0.50000000000000 0.66666666666667 0.10819814696736 32.065 > 5 81 S 0.83333333333333 0.66666666666667 0.10819814696736 32.065 > 5 82 S 0.16666666666667 0.00000000000000 0.60819814696736 32.065 > 5 83 S 0.50000000000000 0.00000000000000 0.60819814696736 32.065 > 5 84 S 0.83333333333333 0.00000000000000 0.60819814696736 32.065 > 5 85 S 0.16666666666667 0.33333333333333 0.60819814696736 32.065 > 5 86 S 0.50000000000000 0.33333333333333 0.60819814696736 32.065 > 5 87 S 0.83333333333333 0.33333333333333 0.60819814696736 32.065 > 5 88 S 0.16666666666667 0.66666666666667 0.60819814696736 32.065 > 5 89 S 0.50000000000000 0.66666666666667 0.60819814696736 32.065 > 5 90 S 0.83333333333333 0.66666666666667 0.60819814696736 32.065 > 5 91 S 0.00000000000000 0.16666666666667 0.39180185303264 32.065 > 6 92 S 0.33333333333333 0.16666666666667 0.39180185303264 32.065 > 6 93 S 0.66666666666667 0.16666666666667 0.39180185303264 32.065 > 6 94 S 0.00000000000000 0.50000000000000 0.39180185303264 32.065 > 6 95 S 0.33333333333333 0.50000000000000 0.39180185303264 32.065 > 6 96 S 0.66666666666667 0.50000000000000 0.39180185303264 32.065 > 6 97 S 0.00000000000000 0.83333333333333 0.39180185303264 32.065 > 6 98 S 0.33333333333333 0.83333333333333 0.39180185303264 32.065 > 6 99 S 0.66666666666667 0.83333333333333 0.39180185303264 32.065 > 6 100 S 0.00000000000000 0.16666666666667 0.89180185303264 32.065 > 6 101 S 0.33333333333333 0.16666666666667 0.89180185303264 32.065 > 6 102 S 0.66666666666667 0.16666666666667 0.89180185303264 32.065 > 6 103 S 0.00000000000000 0.50000000000000 0.89180185303264 32.065 > 6 104 S 0.33333333333333 0.50000000000000 0.89180185303264 32.065 > 6 105 S 0.66666666666667 0.50000000000000 0.89180185303264 32.065 > 6 106 S 0.00000000000000 0.83333333333333 0.89180185303264 32.065 > 6 107 S 0.33333333333333 0.83333333333333 0.89180185303264 32.065 > 6 108 S 0.66666666666667 0.83333333333333 0.89180185303264 32.065 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0926861 0.0000000 0.0000000 0.0000000 4.0926861 0.0000000 0.0000000 0.0000000 3.9526394 -------------------------- Born effective charges -------------------------- 1 Li 0.9047975 0.0000000 0.0000000 0.0000000 0.9047975 0.0000000 0.0000000 0.0000000 0.6736699 2 Li 0.9047975 0.0000000 0.0000000 0.0000000 0.9047975 0.0000000 0.0000000 0.0000000 0.6736699 3 Na 1.1092526 0.0000000 0.0000000 0.0000000 1.1092526 0.0000000 0.0000000 0.0000000 1.2039800 4 Na 1.1092526 0.0000000 0.0000000 0.0000000 1.1092526 0.0000000 0.0000000 0.0000000 1.2039800 5 S -2.0140502 0.0000000 0.0000000 0.0000000 -2.0140502 0.0000000 0.0000000 0.0000000 -1.8776499 6 S -2.0140502 0.0000000 0.0000000 0.0000000 -2.0140502 0.0000000 0.0000000 0.0000000 -1.8776499 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.148 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:54:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:23]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.993152990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.993152990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.481248890000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 Na 0.50000000000000 0.00000000000000 0.64909409179244 22.990 4 Na 0.00000000000000 0.50000000000000 0.35090590820756 22.990 5 S 0.50000000000000 0.00000000000000 0.21639629393472 32.065 6 S 0.00000000000000 0.50000000000000 0.78360370606528 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.979458970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.979458970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.962497780000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 Na 0.16666666666667 0.00000000000000 0.32454704589622 22.990 > 37 38 Na 0.50000000000000 0.00000000000000 0.32454704589622 22.990 > 37 39 Na 0.83333333333333 0.00000000000000 0.32454704589622 22.990 > 37 40 Na 0.16666666666667 0.33333333333333 0.32454704589622 22.990 > 37 41 Na 0.50000000000000 0.33333333333333 0.32454704589622 22.990 > 37 42 Na 0.83333333333333 0.33333333333333 0.32454704589622 22.990 > 37 43 Na 0.16666666666667 0.66666666666667 0.32454704589622 22.990 > 37 44 Na 0.50000000000000 0.66666666666667 0.32454704589622 22.990 > 37 45 Na 0.83333333333333 0.66666666666667 0.32454704589622 22.990 > 37 46 Na 0.16666666666667 0.00000000000000 0.82454704589622 22.990 > 37 47 Na 0.50000000000000 0.00000000000000 0.82454704589622 22.990 > 37 48 Na 0.83333333333333 0.00000000000000 0.82454704589622 22.990 > 37 49 Na 0.16666666666667 0.33333333333333 0.82454704589622 22.990 > 37 50 Na 0.50000000000000 0.33333333333333 0.82454704589622 22.990 > 37 51 Na 0.83333333333333 0.33333333333333 0.82454704589622 22.990 > 37 52 Na 0.16666666666667 0.66666666666667 0.82454704589622 22.990 > 37 53 Na 0.50000000000000 0.66666666666667 0.82454704589622 22.990 > 37 54 Na 0.83333333333333 0.66666666666667 0.82454704589622 22.990 > 37 55 Na 0.00000000000000 0.16666666666667 0.17545295410378 22.990 > 55 56 Na 0.33333333333333 0.16666666666667 0.17545295410378 22.990 > 55 57 Na 0.66666666666667 0.16666666666667 0.17545295410378 22.990 > 55 58 Na 0.00000000000000 0.50000000000000 0.17545295410378 22.990 > 55 59 Na 0.33333333333333 0.50000000000000 0.17545295410378 22.990 > 55 60 Na 0.66666666666667 0.50000000000000 0.17545295410378 22.990 > 55 61 Na 0.00000000000000 0.83333333333333 0.17545295410378 22.990 > 55 62 Na 0.33333333333333 0.83333333333333 0.17545295410378 22.990 > 55 63 Na 0.66666666666667 0.83333333333333 0.17545295410378 22.990 > 55 64 Na 0.00000000000000 0.16666666666667 0.67545295410378 22.990 > 55 65 Na 0.33333333333333 0.16666666666667 0.67545295410378 22.990 > 55 66 Na 0.66666666666667 0.16666666666667 0.67545295410378 22.990 > 55 67 Na 0.00000000000000 0.50000000000000 0.67545295410378 22.990 > 55 68 Na 0.33333333333333 0.50000000000000 0.67545295410378 22.990 > 55 69 Na 0.66666666666667 0.50000000000000 0.67545295410378 22.990 > 55 70 Na 0.00000000000000 0.83333333333333 0.67545295410378 22.990 > 55 71 Na 0.33333333333333 0.83333333333333 0.67545295410378 22.990 > 55 72 Na 0.66666666666667 0.83333333333333 0.67545295410378 22.990 > 55 73 S 0.16666666666667 0.00000000000000 0.10819814696736 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.10819814696736 32.065 > 73 75 S 0.83333333333333 0.00000000000000 0.10819814696736 32.065 > 73 76 S 0.16666666666667 0.33333333333333 0.10819814696736 32.065 > 73 77 S 0.50000000000000 0.33333333333333 0.10819814696736 32.065 > 73 78 S 0.83333333333333 0.33333333333333 0.10819814696736 32.065 > 73 79 S 0.16666666666667 0.66666666666667 0.10819814696736 32.065 > 73 80 S 0.50000000000000 0.66666666666667 0.10819814696736 32.065 > 73 81 S 0.83333333333333 0.66666666666667 0.10819814696736 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.60819814696736 32.065 > 73 83 S 0.50000000000000 0.00000000000000 0.60819814696736 32.065 > 73 84 S 0.83333333333333 0.00000000000000 0.60819814696736 32.065 > 73 85 S 0.16666666666667 0.33333333333333 0.60819814696736 32.065 > 73 86 S 0.50000000000000 0.33333333333333 0.60819814696736 32.065 > 73 87 S 0.83333333333333 0.33333333333333 0.60819814696736 32.065 > 73 88 S 0.16666666666667 0.66666666666667 0.60819814696736 32.065 > 73 89 S 0.50000000000000 0.66666666666667 0.60819814696736 32.065 > 73 90 S 0.83333333333333 0.66666666666667 0.60819814696736 32.065 > 73 91 S 0.00000000000000 0.16666666666667 0.39180185303264 32.065 > 91 92 S 0.33333333333333 0.16666666666667 0.39180185303264 32.065 > 91 93 S 0.66666666666667 0.16666666666667 0.39180185303264 32.065 > 91 94 S 0.00000000000000 0.50000000000000 0.39180185303264 32.065 > 91 95 S 0.33333333333333 0.50000000000000 0.39180185303264 32.065 > 91 96 S 0.66666666666667 0.50000000000000 0.39180185303264 32.065 > 91 97 S 0.00000000000000 0.83333333333333 0.39180185303264 32.065 > 91 98 S 0.33333333333333 0.83333333333333 0.39180185303264 32.065 > 91 99 S 0.66666666666667 0.83333333333333 0.39180185303264 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.89180185303264 32.065 > 91 101 S 0.33333333333333 0.16666666666667 0.89180185303264 32.065 > 91 102 S 0.66666666666667 0.16666666666667 0.89180185303264 32.065 > 91 103 S 0.00000000000000 0.50000000000000 0.89180185303264 32.065 > 91 104 S 0.33333333333333 0.50000000000000 0.89180185303264 32.065 > 91 105 S 0.66666666666667 0.50000000000000 0.89180185303264 32.065 > 91 106 S 0.00000000000000 0.83333333333333 0.89180185303264 32.065 > 91 107 S 0.33333333333333 0.83333333333333 0.89180185303264 32.065 > 91 108 S 0.66666666666667 0.83333333333333 0.89180185303264 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0926861 0.0000000 0.0000000 0.0000000 4.0926861 0.0000000 0.0000000 0.0000000 3.9526394 -------------------------- Born effective charges -------------------------- 1 Li 0.9047975 0.0000000 0.0000000 0.0000000 0.9047975 0.0000000 0.0000000 0.0000000 0.6736699 2 Li 0.9047975 0.0000000 0.0000000 0.0000000 0.9047975 0.0000000 0.0000000 0.0000000 0.6736699 3 Na 1.1092526 0.0000000 0.0000000 0.0000000 1.1092526 0.0000000 0.0000000 0.0000000 1.2039800 4 Na 1.1092526 0.0000000 0.0000000 0.0000000 1.1092526 0.0000000 0.0000000 0.0000000 1.2039800 5 S -2.0140502 0.0000000 0.0000000 0.0000000 -2.0140502 0.0000000 0.0000000 0.0000000 -1.8776499 6 S -2.0140502 0.0000000 0.0000000 0.0000000 -2.0140502 0.0000000 0.0000000 0.0000000 -1.8776499 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:54:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:28]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.993152990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.993152990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.481248890000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 Na 0.50000000000000 0.00000000000000 0.64909409179244 22.990 4 Na 0.00000000000000 0.50000000000000 0.35090590820756 22.990 5 S 0.50000000000000 0.00000000000000 0.21639629393472 32.065 6 S 0.00000000000000 0.50000000000000 0.78360370606528 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.979458970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.979458970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.962497780000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 Na 0.16666666666667 0.00000000000000 0.32454704589622 22.990 > 37 38 Na 0.50000000000000 0.00000000000000 0.32454704589622 22.990 > 37 39 Na 0.83333333333333 0.00000000000000 0.32454704589622 22.990 > 37 40 Na 0.16666666666667 0.33333333333333 0.32454704589622 22.990 > 37 41 Na 0.50000000000000 0.33333333333333 0.32454704589622 22.990 > 37 42 Na 0.83333333333333 0.33333333333333 0.32454704589622 22.990 > 37 43 Na 0.16666666666667 0.66666666666667 0.32454704589622 22.990 > 37 44 Na 0.50000000000000 0.66666666666667 0.32454704589622 22.990 > 37 45 Na 0.83333333333333 0.66666666666667 0.32454704589622 22.990 > 37 46 Na 0.16666666666667 0.00000000000000 0.82454704589622 22.990 > 37 47 Na 0.50000000000000 0.00000000000000 0.82454704589622 22.990 > 37 48 Na 0.83333333333333 0.00000000000000 0.82454704589622 22.990 > 37 49 Na 0.16666666666667 0.33333333333333 0.82454704589622 22.990 > 37 50 Na 0.50000000000000 0.33333333333333 0.82454704589622 22.990 > 37 51 Na 0.83333333333333 0.33333333333333 0.82454704589622 22.990 > 37 52 Na 0.16666666666667 0.66666666666667 0.82454704589622 22.990 > 37 53 Na 0.50000000000000 0.66666666666667 0.82454704589622 22.990 > 37 54 Na 0.83333333333333 0.66666666666667 0.82454704589622 22.990 > 37 55 Na 0.00000000000000 0.16666666666667 0.17545295410378 22.990 > 55 56 Na 0.33333333333333 0.16666666666667 0.17545295410378 22.990 > 55 57 Na 0.66666666666667 0.16666666666667 0.17545295410378 22.990 > 55 58 Na 0.00000000000000 0.50000000000000 0.17545295410378 22.990 > 55 59 Na 0.33333333333333 0.50000000000000 0.17545295410378 22.990 > 55 60 Na 0.66666666666667 0.50000000000000 0.17545295410378 22.990 > 55 61 Na 0.00000000000000 0.83333333333333 0.17545295410378 22.990 > 55 62 Na 0.33333333333333 0.83333333333333 0.17545295410378 22.990 > 55 63 Na 0.66666666666667 0.83333333333333 0.17545295410378 22.990 > 55 64 Na 0.00000000000000 0.16666666666667 0.67545295410378 22.990 > 55 65 Na 0.33333333333333 0.16666666666667 0.67545295410378 22.990 > 55 66 Na 0.66666666666667 0.16666666666667 0.67545295410378 22.990 > 55 67 Na 0.00000000000000 0.50000000000000 0.67545295410378 22.990 > 55 68 Na 0.33333333333333 0.50000000000000 0.67545295410378 22.990 > 55 69 Na 0.66666666666667 0.50000000000000 0.67545295410378 22.990 > 55 70 Na 0.00000000000000 0.83333333333333 0.67545295410378 22.990 > 55 71 Na 0.33333333333333 0.83333333333333 0.67545295410378 22.990 > 55 72 Na 0.66666666666667 0.83333333333333 0.67545295410378 22.990 > 55 73 S 0.16666666666667 0.00000000000000 0.10819814696736 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.10819814696736 32.065 > 73 75 S 0.83333333333333 0.00000000000000 0.10819814696736 32.065 > 73 76 S 0.16666666666667 0.33333333333333 0.10819814696736 32.065 > 73 77 S 0.50000000000000 0.33333333333333 0.10819814696736 32.065 > 73 78 S 0.83333333333333 0.33333333333333 0.10819814696736 32.065 > 73 79 S 0.16666666666667 0.66666666666667 0.10819814696736 32.065 > 73 80 S 0.50000000000000 0.66666666666667 0.10819814696736 32.065 > 73 81 S 0.83333333333333 0.66666666666667 0.10819814696736 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.60819814696736 32.065 > 73 83 S 0.50000000000000 0.00000000000000 0.60819814696736 32.065 > 73 84 S 0.83333333333333 0.00000000000000 0.60819814696736 32.065 > 73 85 S 0.16666666666667 0.33333333333333 0.60819814696736 32.065 > 73 86 S 0.50000000000000 0.33333333333333 0.60819814696736 32.065 > 73 87 S 0.83333333333333 0.33333333333333 0.60819814696736 32.065 > 73 88 S 0.16666666666667 0.66666666666667 0.60819814696736 32.065 > 73 89 S 0.50000000000000 0.66666666666667 0.60819814696736 32.065 > 73 90 S 0.83333333333333 0.66666666666667 0.60819814696736 32.065 > 73 91 S 0.00000000000000 0.16666666666667 0.39180185303264 32.065 > 91 92 S 0.33333333333333 0.16666666666667 0.39180185303264 32.065 > 91 93 S 0.66666666666667 0.16666666666667 0.39180185303264 32.065 > 91 94 S 0.00000000000000 0.50000000000000 0.39180185303264 32.065 > 91 95 S 0.33333333333333 0.50000000000000 0.39180185303264 32.065 > 91 96 S 0.66666666666667 0.50000000000000 0.39180185303264 32.065 > 91 97 S 0.00000000000000 0.83333333333333 0.39180185303264 32.065 > 91 98 S 0.33333333333333 0.83333333333333 0.39180185303264 32.065 > 91 99 S 0.66666666666667 0.83333333333333 0.39180185303264 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.89180185303264 32.065 > 91 101 S 0.33333333333333 0.16666666666667 0.89180185303264 32.065 > 91 102 S 0.66666666666667 0.16666666666667 0.89180185303264 32.065 > 91 103 S 0.00000000000000 0.50000000000000 0.89180185303264 32.065 > 91 104 S 0.33333333333333 0.50000000000000 0.89180185303264 32.065 > 91 105 S 0.66666666666667 0.50000000000000 0.89180185303264 32.065 > 91 106 S 0.00000000000000 0.83333333333333 0.89180185303264 32.065 > 91 107 S 0.33333333333333 0.83333333333333 0.89180185303264 32.065 > 91 108 S 0.66666666666667 0.83333333333333 0.89180185303264 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0926861 0.0000000 0.0000000 0.0000000 4.0926861 0.0000000 0.0000000 0.0000000 3.9526394 -------------------------- Born effective charges -------------------------- 1 Li 0.9047975 0.0000000 0.0000000 0.0000000 0.9047975 0.0000000 0.0000000 0.0000000 0.6736699 2 Li 0.9047975 0.0000000 0.0000000 0.0000000 0.9047975 0.0000000 0.0000000 0.0000000 0.6736699 3 Na 1.1092526 0.0000000 0.0000000 0.0000000 1.1092526 0.0000000 0.0000000 0.0000000 1.2039800 4 Na 1.1092526 0.0000000 0.0000000 0.0000000 1.1092526 0.0000000 0.0000000 0.0000000 1.2039800 5 S -2.0140502 0.0000000 0.0000000 0.0000000 -2.0140502 0.0000000 0.0000000 0.0000000 -1.8776499 6 S -2.0140502 0.0000000 0.0000000 0.0000000 -2.0140502 0.0000000 0.0000000 0.0000000 -1.8776499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 303, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 140 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 4.145 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 -0.000) 0.000 4.239 ( -0.000 0.000 0.000) 0.000 4.239 ( -0.000 0.000 0.000) 0.000 5.564 ( -0.000 0.000 0.000) 0.000 5.564 ( 0.000 -0.000 -0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 -0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 10.170 ( -0.000 0.000 0.000) 0.000 10.296 ( 0.000 0.000 0.000) 0.000 10.296 ( 0.000 0.000 0.000) 0.000 12.522 ( -0.000 0.000 0.000) 0.000 12.522 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 32.604 0.000 0.000) 32.604 0.688 ( 36.454 0.000 0.000) 36.454 1.170 ( 59.871 0.000 0.000) 59.871 4.144 ( -0.109 0.000 0.000) 0.109 4.173 ( 2.537 0.000 0.000) 2.537 4.245 ( 0.654 0.000 0.000) 0.654 5.308 ( -13.409 0.000 0.000) 13.409 5.526 ( -3.937 0.000 0.000) 3.937 5.664 ( 9.939 0.000 0.000) 9.939 5.821 ( 1.585 0.000 0.000) 1.585 5.827 ( 10.687 0.000 0.000) 10.687 7.144 ( -2.621 0.000 0.000) 2.621 10.184 ( 1.520 0.000 0.000) 1.520 10.330 ( 3.539 0.000 0.000) 3.539 12.479 ( -0.284 0.000 0.000) 0.284 12.486 ( -3.941 0.000 0.000) 3.941 12.492 ( -3.148 0.000 0.000) 3.148 13.322 ( -6.936 0.000 0.000) 6.936 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 31.977 0.000 0.000) 31.977 1.411 ( 38.639 0.000 0.000) 38.639 2.288 ( 55.538 0.000 0.000) 55.538 4.140 ( -0.400 0.000 0.000) 0.400 4.225 ( 2.539 0.000 0.000) 2.539 4.264 ( 1.196 0.000 0.000) 1.196 5.063 ( -11.527 0.000 0.000) 11.527 5.413 ( -7.656 0.000 0.000) 7.656 5.820 ( 2.811 0.000 0.000) 2.811 5.974 ( 16.976 0.000 0.000) 16.976 5.990 ( 5.622 0.000 0.000) 5.622 7.077 ( -4.033 0.000 0.000) 4.033 10.229 ( 3.064 0.000 0.000) 3.064 10.431 ( 6.837 0.000 0.000) 6.837 12.360 ( -9.446 0.000 0.000) 9.446 12.402 ( -6.148 0.000 0.000) 6.148 12.470 ( -0.628 0.000 0.000) 0.628 13.146 ( -10.615 0.000 0.000) 10.615 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 30.821 0.000 0.000) 30.821 2.170 ( 39.852 0.000 0.000) 39.852 3.279 ( 46.214 0.000 0.000) 46.214 4.126 ( -1.143 0.000 0.000) 1.143 4.262 ( 1.205 0.000 0.000) 1.205 4.291 ( 1.602 0.000 0.000) 1.602 4.884 ( -6.172 0.000 0.000) 6.172 5.234 ( -10.853 0.000 0.000) 10.853 5.860 ( 1.734 0.000 0.000) 1.734 6.020 ( -3.124 0.000 0.000) 3.124 6.348 ( 20.255 0.000 0.000) 20.255 7.009 ( -2.467 0.000 0.000) 2.467 10.303 ( 4.705 0.000 0.000) 4.705 10.591 ( 9.675 0.000 0.000) 9.675 12.115 ( -15.861 0.000 0.000) 15.861 12.257 ( -8.851 0.000 0.000) 8.851 12.455 ( -0.946 0.000 0.000) 0.946 12.940 ( -10.212 0.000 0.000) 10.212 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 28.975 0.000 0.000) 28.975 2.934 ( 39.136 0.000 0.000) 39.136 3.987 ( 24.280 0.000 0.000) 24.280 4.089 ( -2.927 0.000 0.000) 2.927 4.275 ( 0.297 0.000 0.000) 0.297 4.325 ( 1.985 0.000 0.000) 1.985 4.889 ( 9.117 0.000 0.000) 9.117 5.002 ( -12.899 0.000 0.000) 12.899 5.858 ( -13.556 0.000 0.000) 13.556 5.885 ( 0.652 0.000 0.000) 0.652 6.715 ( 17.074 0.000 0.000) 17.074 6.996 ( 1.160 0.000 0.000) 1.160 10.412 ( 6.729 0.000 0.000) 6.729 10.800 ( 11.874 0.000 0.000) 11.874 11.769 ( -19.358 0.000 0.000) 19.358 12.064 ( -11.110 0.000 0.000) 11.110 12.436 ( -0.942 0.000 0.000) 0.942 12.759 ( -8.602 0.000 0.000) 8.602 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( 26.158 0.000 0.000) 26.158 3.658 ( 35.059 0.000 0.000) 35.059 3.997 ( -7.175 0.000 0.000) 7.175 4.208 ( 2.658 0.000 0.000) 2.658 4.288 ( 1.869 0.000 0.000) 1.869 4.369 ( 2.665 0.000 0.000) 2.665 4.754 ( -12.328 0.000 0.000) 12.328 5.224 ( 21.250 0.000 0.000) 21.250 5.512 ( -21.910 0.000 0.000) 21.910 5.875 ( -1.997 0.000 0.000) 1.997 6.982 ( 10.272 0.000 0.000) 10.272 7.043 ( 3.319 0.000 0.000) 3.319 10.567 ( 9.436 0.000 0.000) 9.436 11.044 ( 13.319 0.000 0.000) 13.319 11.396 ( -18.831 0.000 0.000) 18.831 11.833 ( -12.785 0.000 0.000) 12.785 12.424 ( -0.137 0.000 0.000) 0.137 12.609 ( -6.896 0.000 0.000) 6.896 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.434 ( 21.734 0.000 0.000) 21.734 3.790 ( -14.743 0.000 0.000) 14.743 4.140 ( 9.389 0.000 0.000) 9.389 4.209 ( -1.355 0.000 0.000) 1.355 4.434 ( 4.379 0.000 0.000) 4.379 4.487 ( 24.321 0.000 0.000) 24.321 4.552 ( -8.221 0.000 0.000) 8.221 5.027 ( -27.760 0.000 0.000) 27.760 5.585 ( 14.862 0.000 0.000) 14.862 5.793 ( -7.039 0.000 0.000) 7.039 7.104 ( 2.319 0.000 0.000) 2.319 7.106 ( 2.726 0.000 0.000) 2.726 10.780 ( 12.711 0.000 0.000) 12.711 11.057 ( -16.091 0.000 0.000) 16.091 11.308 ( 13.950 0.000 0.000) 13.950 11.576 ( -13.759 0.000 0.000) 13.759 12.438 ( 1.805 0.000 0.000) 1.805 12.498 ( -4.494 0.000 0.000) 4.494 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 24.692 24.692 0.000) 34.920 1.062 ( 26.959 26.959 0.000) 38.125 1.535 ( 38.655 38.655 0.000) 54.667 4.110 ( -2.009 -2.009 0.000) 2.841 4.199 ( -1.690 -1.690 0.000) 2.389 4.233 ( 4.371 4.371 0.000) 6.182 5.240 ( -7.640 -7.640 0.000) 10.804 5.616 ( 2.491 2.491 0.000) 3.523 5.639 ( 3.839 3.839 0.000) 5.430 5.831 ( 1.308 1.308 0.000) 1.850 5.945 ( 8.601 8.601 0.000) 12.164 7.119 ( -2.540 -2.540 0.000) 3.592 10.005 ( -4.989 -4.989 0.000) 7.055 10.465 ( 5.004 5.004 0.000) 7.077 12.357 ( -8.509 -8.509 0.000) 12.033 12.534 ( 2.832 2.832 0.000) 4.006 12.546 ( 0.489 0.489 0.000) 0.692 13.264 ( -5.689 -5.689 0.000) 8.045 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 33.831 12.862 0.000) 36.193 1.552 ( 25.634 25.565 0.000) 36.203 2.441 ( 50.013 16.520 0.000) 52.671 4.070 ( -2.121 -4.593 0.000) 5.059 4.200 ( 1.339 -4.322 0.000) 4.525 4.319 ( 4.213 6.877 0.000) 8.065 5.061 ( -9.703 -1.458 0.000) 9.811 5.518 ( -7.344 10.281 0.000) 12.635 5.814 ( 3.834 -0.591 0.000) 3.879 5.953 ( 15.714 -1.979 0.000) 15.838 6.078 ( 4.323 7.396 0.000) 8.567 7.054 ( -3.876 -2.294 0.000) 4.504 10.002 ( 3.281 -13.387 0.000) 13.783 10.547 ( 4.408 5.210 0.000) 6.825 12.162 ( -11.669 -13.092 0.000) 17.538 12.491 ( -6.642 1.364 0.000) 6.781 12.567 ( 0.994 7.987 0.000) 8.048 13.130 ( -7.299 -1.065 0.000) 7.377 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 26.639 18.466 0.000) 32.414 2.226 ( 37.220 6.219 0.000) 37.736 3.357 ( 43.243 8.414 0.000) 44.053 4.026 ( -2.553 -6.777 0.000) 7.242 4.243 ( 3.125 -3.452 0.000) 4.656 4.386 ( 2.568 9.033 0.000) 9.391 4.903 ( -5.726 1.055 0.000) 5.823 5.346 ( -10.343 11.089 0.000) 15.164 5.855 ( 1.488 -0.393 0.000) 1.539 6.085 ( -4.117 5.824 0.000) 7.132 6.321 ( 20.252 -2.766 0.000) 20.440 6.989 ( -2.314 -1.949 0.000) 3.025 10.099 ( 6.285 -15.363 0.000) 16.598 10.651 ( 6.478 2.515 0.000) 6.949 11.906 ( -14.968 -16.050 0.000) 21.947 12.291 ( -13.463 -1.685 0.000) 13.568 12.580 ( 0.433 11.365 0.000) 11.373 13.004 ( -5.685 6.348 0.000) 8.521 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 25.815 12.194 0.000) 28.550 2.949 ( 37.239 1.984 0.000) 37.292 3.969 ( -3.483 -8.226 0.000) 8.933 4.005 ( 20.777 2.300 0.000) 20.904 4.328 ( 5.581 0.876 0.000) 5.649 4.418 ( 0.787 10.430 0.000) 10.460 4.908 ( 8.893 1.714 0.000) 9.056 5.127 ( -12.084 12.290 0.000) 17.236 5.875 ( 0.476 -0.897 0.000) 1.015 5.911 ( -13.828 4.817 0.000) 14.642 6.689 ( 17.160 -2.668 0.000) 17.366 6.978 ( 1.123 -1.829 0.000) 2.147 10.237 ( 8.064 -15.071 0.000) 17.093 10.799 ( 8.820 -1.282 0.000) 8.913 11.590 ( -17.600 -16.324 0.000) 24.005 12.006 ( -15.430 -5.940 0.000) 16.534 12.588 ( 0.490 14.121 0.000) 14.130 12.903 ( -5.129 12.593 0.000) 13.597 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 23.110 6.385 0.000) 23.976 3.637 ( 33.122 -1.737 0.000) 33.168 3.884 ( -5.537 -7.954 0.000) 9.692 4.205 ( 4.426 1.063 0.000) 4.552 4.400 ( 1.619 2.784 0.000) 3.221 4.421 ( -0.274 10.339 0.000) 10.343 4.901 ( -10.491 14.141 0.000) 17.607 5.236 ( 20.544 1.218 0.000) 20.580 5.570 ( -20.868 5.499 0.000) 21.580 5.864 ( -1.956 -1.086 0.000) 2.237 6.958 ( 10.396 -2.435 0.000) 10.678 7.023 ( 3.237 -1.994 0.000) 3.802 10.412 ( 10.224 -14.474 0.000) 17.721 10.987 ( 10.598 -5.217 0.000) 11.812 11.244 ( -17.870 -15.131 0.000) 23.416 11.714 ( -14.627 -9.296 0.000) 17.331 12.604 ( 1.280 16.535 0.000) 16.584 12.803 ( -5.102 16.574 0.000) 17.342 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.441 ( 18.059 0.084 0.000) 18.059 3.723 ( -11.043 -6.055 0.000) 12.594 4.158 ( 16.135 -0.196 0.000) 16.136 4.255 ( 0.947 4.988 0.000) 5.077 4.422 ( 0.871 3.583 0.000) 3.687 4.422 ( 1.001 -0.035 0.000) 1.002 4.804 ( 4.600 16.632 0.000) 17.257 5.124 ( -23.293 8.891 0.000) 24.932 5.588 ( 14.162 0.316 0.000) 14.165 5.785 ( -6.694 -0.731 0.000) 6.734 7.083 ( 2.291 -2.092 0.000) 3.102 7.084 ( 2.810 -2.199 0.000) 3.568 10.636 ( 13.056 -14.184 0.000) 19.278 10.915 ( -15.934 -14.327 0.000) 21.428 11.204 ( 11.902 -8.503 0.000) 14.627 11.446 ( -13.231 -10.166 0.000) 16.686 12.642 ( 2.776 18.211 0.000) 18.422 12.711 ( -4.327 18.404 0.000) 18.905 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 23.800 23.800 0.000) 33.659 2.044 ( 23.402 23.402 0.000) 33.095 2.934 ( 33.399 33.399 0.000) 47.234 3.983 ( -4.421 -4.421 0.000) 6.253 4.157 ( 0.325 0.325 0.000) 0.460 4.453 ( 6.581 6.581 0.000) 9.307 4.994 ( -4.935 -4.935 0.000) 6.979 5.701 ( 1.077 1.077 0.000) 1.523 5.850 ( 6.981 6.981 0.000) 9.873 5.933 ( 4.167 4.167 0.000) 5.894 6.199 ( 3.740 3.740 0.000) 5.289 6.996 ( -3.384 -3.384 0.000) 4.785 9.835 ( -3.792 -3.792 0.000) 5.363 10.613 ( 2.368 2.368 0.000) 3.349 11.883 ( -15.753 -15.753 0.000) 22.278 12.415 ( -9.182 -9.182 0.000) 12.985 12.715 ( 6.716 6.716 0.000) 9.497 13.128 ( 1.046 1.046 0.000) 1.479 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 30.368 14.502 0.000) 33.653 2.457 ( 20.128 20.342 0.000) 28.616 3.618 ( 34.166 18.731 0.000) 38.963 3.901 ( -4.162 -6.073 0.000) 7.363 4.213 ( 5.574 1.165 0.000) 5.694 4.560 ( 4.333 8.567 0.000) 9.601 4.905 ( -3.109 -0.697 0.000) 3.186 5.606 ( -7.990 12.556 0.000) 14.883 5.873 ( -0.392 4.734 0.000) 4.750 6.190 ( -5.066 3.638 0.000) 6.237 6.244 ( 20.151 -5.012 0.000) 20.765 6.941 ( -1.905 -2.762 0.000) 3.356 9.835 ( 3.127 -10.629 0.000) 11.079 10.662 ( 3.119 -0.769 0.000) 3.212 11.561 ( -17.496 -19.212 0.000) 25.985 12.166 ( -15.704 -10.632 0.000) 18.965 12.824 ( 4.794 12.747 0.000) 13.618 13.157 ( 1.395 8.581 0.000) 8.694 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 18.403 13.021 0.000) 22.544 3.034 ( 32.069 7.269 0.000) 32.882 3.823 ( -3.912 -6.644 0.000) 7.710 4.109 ( 14.972 9.353 0.000) 17.653 4.378 ( 9.572 4.475 0.000) 10.567 4.617 ( 1.595 9.790 0.000) 9.919 4.949 ( 10.367 2.785 0.000) 10.735 5.428 ( -10.072 16.843 0.000) 19.625 5.865 ( -0.596 0.870 0.000) 1.055 6.006 ( -13.583 4.038 0.000) 14.171 6.616 ( 17.486 -4.767 0.000) 18.124 6.932 ( 0.952 -2.700 0.000) 2.863 9.933 ( 6.667 -14.882 0.000) 16.307 10.741 ( 5.204 -4.240 0.000) 6.713 11.216 ( -18.166 -21.340 0.000) 28.025 11.842 ( -17.205 -10.766 0.000) 20.296 12.905 ( 3.767 17.317 0.000) 17.722 13.170 ( -0.179 14.040 0.000) 14.041 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 15.406 4.458 0.000) 16.038 3.592 ( 18.414 -3.645 0.000) 18.771 3.784 ( 6.254 -0.685 0.000) 6.292 4.300 ( 7.204 9.048 0.000) 11.566 4.471 ( 1.219 5.039 0.000) 5.184 4.625 ( -0.741 10.275 0.000) 10.301 5.238 ( -8.808 19.165 0.000) 21.092 5.272 ( 18.470 2.567 0.000) 18.647 5.692 ( -17.932 6.352 0.000) 19.024 5.842 ( -2.114 -0.715 0.000) 2.232 6.893 ( 10.851 -4.149 0.000) 11.617 6.972 ( 3.007 -3.046 0.000) 4.280 10.086 ( 9.226 -17.711 0.000) 19.970 10.863 ( 7.484 -7.228 0.000) 10.405 10.871 ( -17.386 -21.997 0.000) 28.038 11.522 ( -15.642 -10.672 0.000) 18.936 12.974 ( 3.400 20.220 0.000) 20.503 13.149 ( -1.925 18.022 0.000) 18.124 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.414 ( 11.120 -2.961 0.000) 11.507 3.586 ( -6.789 -7.501 0.000) 10.118 4.162 ( 18.816 2.070 0.000) 18.929 4.368 ( -2.600 4.641 0.000) 5.320 4.506 ( 4.136 10.765 0.000) 11.533 4.589 ( -3.191 11.175 0.000) 11.622 5.141 ( 0.835 17.730 0.000) 17.750 5.314 ( -15.160 9.488 0.000) 17.884 5.606 ( 11.217 2.016 0.000) 11.396 5.770 ( -5.740 -0.510 0.000) 5.763 7.027 ( 3.128 -3.531 0.000) 4.717 7.029 ( 2.187 -3.226 0.000) 3.898 10.291 ( 12.143 -19.916 0.000) 23.326 10.555 ( -15.175 -21.439 0.000) 26.266 11.030 ( 9.902 -9.268 0.000) 13.562 11.248 ( -12.764 -10.315 0.000) 16.411 13.038 ( 3.328 21.316 0.000) 21.575 13.100 ( -2.995 20.532 0.000) 20.750 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 21.743 21.743 0.000) 30.749 2.791 ( 14.229 14.229 0.000) 20.123 3.795 ( -4.785 -4.785 0.000) 6.767 4.037 ( 22.076 22.076 0.000) 31.221 4.300 ( 8.026 8.026 0.000) 11.351 4.702 ( 5.871 5.871 0.000) 8.303 4.901 ( 1.502 1.502 0.000) 2.124 5.694 ( -1.109 -1.109 0.000) 1.568 6.106 ( 3.980 3.980 0.000) 5.629 6.164 ( 9.082 9.082 0.000) 12.843 6.189 ( -4.156 -4.156 0.000) 5.878 6.896 ( -1.637 -1.637 0.000) 2.314 9.704 ( -3.231 -3.231 0.000) 4.570 10.645 ( -0.504 -0.504 0.000) 0.713 11.179 ( -20.152 -20.152 0.000) 28.499 11.911 ( -15.181 -15.181 0.000) 21.469 13.048 ( 10.281 10.281 0.000) 14.539 13.311 ( 7.032 7.032 0.000) 9.945 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 10.366 7.105 0.000) 12.568 3.227 ( 23.150 12.007 0.000) 26.079 3.726 ( -1.593 -2.798 0.000) 3.220 4.346 ( 9.969 12.418 0.000) 15.924 4.506 ( 10.357 9.882 0.000) 14.316 4.782 ( 2.447 7.054 0.000) 7.466 5.033 ( 13.316 6.461 0.000) 14.801 5.641 ( -3.986 3.118 0.000) 5.061 6.001 ( -6.354 14.011 0.000) 15.385 6.035 ( -11.289 -1.515 0.000) 11.390 6.517 ( 18.068 -4.733 0.000) 18.678 6.885 ( 0.586 -1.878 0.000) 1.967 9.696 ( 1.951 -9.526 0.000) 9.724 10.656 ( 1.887 -4.092 0.000) 4.507 10.795 ( -19.521 -21.894 0.000) 29.333 11.603 ( -16.243 -13.698 0.000) 21.248 13.219 ( 7.599 14.823 0.000) 16.657 13.420 ( 4.186 11.560 0.000) 12.294 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 8.257 0.557 0.000) 8.276 3.500 ( 1.805 -5.017 0.000) 5.332 3.869 ( 18.945 8.728 0.000) 20.859 4.462 ( 2.395 5.493 0.000) 5.992 4.669 ( 7.755 16.536 0.000) 18.264 4.802 ( -0.004 7.882 0.000) 7.882 5.332 ( 14.141 3.462 0.000) 14.559 5.546 ( -5.686 9.445 0.000) 11.024 5.789 ( -12.628 3.282 0.000) 13.047 5.889 ( -5.232 7.896 0.000) 9.472 6.810 ( 11.779 -3.981 0.000) 12.433 6.918 ( 2.758 -2.146 0.000) 3.495 9.769 ( 5.591 -14.692 0.000) 15.720 10.437 ( -17.340 -22.349 0.000) 28.288 10.722 ( 5.027 -7.060 0.000) 8.667 11.301 ( -14.744 -12.154 0.000) 19.108 13.343 ( 5.324 17.592 0.000) 18.380 13.472 ( 1.258 15.113 0.000) 15.165 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( 6.525 -3.891 0.000) 7.597 3.452 ( -4.648 -6.204 0.000) 7.752 4.250 ( 16.763 6.896 0.000) 18.126 4.449 ( -4.287 4.593 0.000) 6.283 4.785 ( 3.117 16.023 0.000) 16.324 4.799 ( 0.072 9.955 0.000) 9.956 5.442 ( -2.720 3.322 0.000) 4.293 5.443 ( -3.867 11.768 0.000) 12.387 5.688 ( 4.167 6.533 0.000) 7.749 5.792 ( -5.143 4.079 0.000) 6.564 6.960 ( 3.844 -2.909 0.000) 4.820 6.972 ( 1.959 -2.289 0.000) 3.012 9.913 ( 9.441 -18.698 0.000) 20.946 10.136 ( -13.727 -21.318 0.000) 25.356 10.851 ( 8.354 -9.186 0.000) 12.416 11.045 ( -11.760 -10.735 0.000) 15.922 13.426 ( 3.324 18.438 0.000) 18.735 13.471 ( -1.243 17.510 0.000) 17.554 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 4.235 4.235 0.000) 5.989 3.413 ( 4.388 4.388 0.000) 6.206 3.781 ( 10.805 10.805 0.000) 15.281 4.493 ( 4.055 4.055 0.000) 5.734 4.775 ( 15.333 15.333 0.000) 21.684 4.883 ( 3.424 3.424 0.000) 4.842 5.204 ( 10.649 10.649 0.000) 15.059 5.637 ( -1.579 -1.579 0.000) 2.233 5.949 ( -6.847 -6.847 0.000) 9.683 6.199 ( 0.560 0.560 0.000) 0.792 6.530 ( 9.587 9.587 0.000) 13.558 6.869 ( 0.488 0.488 0.000) 0.690 9.565 ( -4.160 -4.160 0.000) 5.883 10.386 ( -20.213 -20.213 0.000) 28.585 10.599 ( -1.509 -1.509 0.000) 2.134 11.329 ( -14.369 -14.369 0.000) 20.321 13.468 ( 10.886 10.886 0.000) 15.395 13.608 ( 7.895 7.895 0.000) 11.166 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( 3.871 -0.005 0.000) 3.871 3.413 ( -2.472 -4.045 0.000) 4.740 4.093 ( 18.692 13.946 0.000) 23.322 4.544 ( 1.679 3.721 0.000) 4.083 4.920 ( 0.904 4.249 0.000) 4.345 5.026 ( 9.379 18.817 0.000) 21.025 5.383 ( 6.416 0.997 0.000) 6.493 5.606 ( -1.646 -0.190 0.000) 1.657 5.817 ( -4.904 -0.031 0.000) 4.904 6.095 ( -8.201 8.884 0.000) 12.090 6.772 ( 11.918 1.262 0.000) 11.985 6.905 ( 2.977 1.046 0.000) 3.156 9.530 ( 0.480 -10.017 0.000) 10.028 10.027 ( -16.720 -19.822 0.000) 25.932 10.605 ( 2.224 -4.770 0.000) 5.263 11.063 ( -12.900 -12.249 0.000) 17.789 13.639 ( 6.918 12.942 0.000) 14.675 13.723 ( 4.024 10.822 0.000) 11.546 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 3.930 -2.770 0.000) 4.808 3.351 ( -3.646 -4.256 0.000) 5.604 4.417 ( 12.926 10.063 0.000) 16.381 4.551 ( -1.873 5.846 0.000) 6.139 4.953 ( 3.748 5.639 0.000) 6.771 5.066 ( -5.192 11.684 0.000) 12.785 5.477 ( 5.093 1.812 0.000) 5.406 5.563 ( -3.195 2.524 0.000) 4.072 5.812 ( 3.822 4.989 0.000) 6.284 5.932 ( -8.004 7.856 0.000) 11.215 6.936 ( 4.717 0.940 0.000) 4.809 6.959 ( 1.698 1.362 0.000) 2.176 9.587 ( 5.645 -14.807 0.000) 15.847 9.753 ( -11.550 -18.103 0.000) 21.474 10.686 ( 6.181 -7.614 0.000) 9.807 10.842 ( -9.909 -10.039 0.000) 14.106 13.736 ( 3.227 13.550 0.000) 13.929 13.764 ( 0.331 12.779 0.000) 12.784 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( 0.951 0.951 0.000) 1.345 3.343 ( -3.270 -3.270 0.000) 4.625 4.381 ( 15.081 15.081 0.000) 21.328 4.614 ( 3.510 3.510 0.000) 4.963 4.969 ( 1.169 1.169 0.000) 1.654 5.337 ( -4.543 -4.543 0.000) 6.425 5.362 ( 13.826 13.826 0.000) 19.552 5.601 ( 0.187 0.187 0.000) 0.265 5.811 ( 0.025 0.025 0.000) 0.035 6.142 ( -3.473 -3.473 0.000) 4.911 6.873 ( 7.773 7.773 0.000) 10.992 6.957 ( 3.891 3.891 0.000) 5.503 9.386 ( -4.858 -4.858 0.000) 6.870 9.686 ( -15.309 -15.309 0.000) 21.650 10.547 ( -1.058 -1.058 0.000) 1.496 10.841 ( -10.490 -10.490 0.000) 14.835 13.840 ( 7.918 7.918 0.000) 11.198 13.886 ( 6.161 6.161 0.000) 8.714 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 2.004 -1.205 0.000) 2.338 3.285 ( -2.724 -2.672 0.000) 3.816 4.623 ( 8.103 10.856 0.000) 13.547 4.670 ( 1.627 6.379 0.000) 6.584 5.008 ( 4.739 0.150 0.000) 4.741 5.170 ( -10.345 -1.126 0.000) 10.406 5.576 ( 5.970 8.862 0.000) 10.686 5.612 ( 0.476 3.331 0.000) 3.365 5.855 ( 5.762 -0.593 0.000) 5.792 6.012 ( -8.797 -0.066 0.000) 8.797 7.001 ( 4.325 5.186 0.000) 6.753 7.022 ( 1.870 4.583 0.000) 4.950 9.351 ( 1.487 -9.518 0.000) 9.633 9.450 ( -8.865 -13.000 0.000) 15.735 10.568 ( 3.180 -4.462 0.000) 5.479 10.669 ( -7.238 -7.653 0.000) 10.533 13.945 ( 3.091 8.149 0.000) 8.716 13.960 ( 1.533 7.557 0.000) 7.711 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 0.212 0.212 0.000) 0.300 3.246 ( -1.431 -1.431 0.000) 2.024 4.786 ( 5.122 5.122 0.000) 7.244 4.802 ( 5.786 5.786 0.000) 8.183 4.990 ( 0.156 0.156 0.000) 0.221 5.079 ( -6.761 -6.761 0.000) 9.562 5.696 ( 5.054 5.054 0.000) 7.147 5.756 ( 5.694 5.694 0.000) 8.052 5.814 ( -0.178 -0.178 0.000) 0.252 5.942 ( -6.568 -6.568 0.000) 9.288 7.092 ( 3.161 3.161 0.000) 4.470 7.099 ( 2.417 2.417 0.000) 3.418 9.232 ( -2.441 -2.441 0.000) 3.452 9.265 ( -5.864 -5.864 0.000) 8.293 10.521 ( -0.344 -0.344 0.000) 0.486 10.556 ( -3.946 -3.946 0.000) 5.580 14.051 ( 2.833 2.833 0.000) 4.007 14.055 ( 2.346 2.346 0.000) 3.317 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 -0.000 34.362) 34.362 0.675 ( 0.000 -0.000 34.362) 34.362 1.108 ( 0.000 0.000 57.180) 57.180 3.910 ( 0.000 0.000 -15.403) 15.403 3.910 ( 0.000 0.000 -15.403) 15.403 4.428 ( -0.000 -0.000 10.575) 10.575 4.428 ( 0.000 0.000 10.575) 10.575 5.551 ( 0.000 -0.000 -1.303) 1.303 5.551 ( -0.000 -0.000 -1.303) 1.303 5.631 ( 0.000 0.000 -1.036) 1.036 6.864 ( 0.000 -0.000 -26.256) 26.256 8.103 ( 0.000 0.000 13.778) 13.778 10.171 ( 0.000 0.000 0.072) 0.072 10.299 ( 0.000 0.000 0.237) 0.237 10.299 ( 0.000 0.000 0.237) 0.237 12.521 ( 0.000 0.000 -0.130) 0.130 12.521 ( 0.000 0.000 -0.130) 0.130 14.216 ( 0.000 0.000 0.468) 0.468 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 22.728 0.000 23.371) 32.600 0.918 ( 21.828 0.000 24.690) 32.955 1.626 ( 44.060 0.000 38.471) 58.492 3.919 ( 0.914 0.000 -14.976) 15.003 4.066 ( 7.161 0.000 -16.197) 17.709 4.425 ( -0.305 0.000 10.214) 10.219 4.605 ( 11.602 0.000 -14.129) 18.283 5.513 ( -3.899 0.000 -1.265) 4.099 5.628 ( 7.557 0.000 -3.289) 8.242 5.697 ( 5.864 0.000 -2.146) 6.245 6.558 ( -23.246 0.000 -0.510) 23.251 7.456 ( -20.003 0.000 34.112) 39.544 10.179 ( 1.661 0.000 -0.394) 1.707 10.333 ( 3.539 0.000 0.236) 3.547 11.415 ( 50.900 0.000 -48.152) 70.067 12.490 ( -3.383 0.000 0.043) 3.383 12.491 ( -3.131 0.000 -0.113) 3.133 13.862 ( -25.166 0.000 17.638) 30.731 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 27.733 0.000 15.020) 31.539 1.458 ( 32.658 0.000 7.866) 33.592 2.562 ( 49.968 0.000 24.892) 55.825 3.943 ( 1.567 0.000 -13.684) 13.773 4.155 ( 2.924 0.000 -10.028) 10.445 4.416 ( -0.643 0.000 9.121) 9.143 4.729 ( 1.921 0.000 -17.743) 17.846 5.402 ( -7.586 0.000 -1.156) 7.673 5.771 ( 2.671 0.000 -9.663) 10.025 5.828 ( 8.943 0.000 -4.166) 9.866 6.304 ( -1.226 0.000 11.313) 11.380 7.248 ( -6.627 0.000 17.780) 18.975 10.227 ( 3.269 0.000 -0.082) 3.270 10.433 ( 6.837 0.000 0.236) 6.841 12.000 ( 15.935 0.000 -31.192) 35.027 12.381 ( -8.103 0.000 0.017) 8.103 12.401 ( -6.119 0.000 -0.068) 6.119 13.431 ( -19.333 0.000 17.144) 25.839 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 28.596 0.000 9.635) 30.175 2.130 ( 36.440 0.000 -1.411) 36.467 3.467 ( 41.668 0.000 16.537) 44.829 3.975 ( 1.601 0.000 -11.469) 11.580 4.198 ( 2.116 0.000 -7.455) 7.750 4.401 ( -0.937 0.000 7.243) 7.304 4.741 ( 1.206 0.000 -9.474) 9.550 5.224 ( -10.770 0.000 -0.997) 10.816 5.732 ( -5.528 0.000 -15.095) 16.076 5.968 ( 4.865 0.000 -2.431) 5.438 6.466 ( 14.904 0.000 8.733) 17.274 7.145 ( -4.141 0.000 12.754) 13.410 10.305 ( 4.781 0.000 0.168) 4.784 10.593 ( 9.673 0.000 0.234) 9.676 12.089 ( -10.685 0.000 -4.943) 11.773 12.256 ( 1.077 0.000 -12.924) 12.969 12.257 ( -8.816 0.000 -0.006) 8.816 13.112 ( -13.989 0.000 12.748) 18.926 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 27.582 0.000 6.353) 28.304 2.840 ( 36.737 0.000 -7.191) 37.435 3.996 ( 0.188 0.000 -8.134) 8.136 4.017 ( 12.231 0.000 -1.679) 12.346 4.279 ( 6.328 0.000 2.076) 6.659 4.383 ( -0.789 0.000 4.441) 4.511 4.885 ( 16.867 0.000 1.844) 16.968 4.994 ( -12.860 0.000 -0.858) 12.889 5.566 ( -11.942 0.000 -19.204) 22.614 6.025 ( 1.289 0.000 4.331) 4.519 6.773 ( 15.312 0.000 5.259) 16.190 7.095 ( -0.829 0.000 9.210) 9.247 10.413 ( 6.628 0.000 0.120) 6.630 10.802 ( 11.871 0.000 0.229) 11.873 11.769 ( -19.268 0.000 -0.003) 19.268 12.064 ( -11.076 0.000 0.061) 11.076 12.307 ( 2.549 0.000 -10.696) 10.995 12.878 ( -10.661 0.000 9.733) 14.436 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 25.154 0.000 4.102) 25.487 3.523 ( 33.395 0.000 -11.158) 35.210 3.960 ( -4.629 0.000 -3.721) 5.939 4.112 ( 1.970 0.000 -7.627) 7.877 4.340 ( 0.688 0.000 1.632) 1.771 4.379 ( 0.746 0.000 0.962) 1.217 4.744 ( -12.452 0.000 -0.919) 12.486 5.255 ( -13.462 0.000 -18.183) 22.624 5.331 ( 17.872 0.000 8.401) 19.749 6.017 ( -2.338 0.000 9.049) 9.346 7.017 ( 9.393 0.000 3.655) 10.079 7.114 ( 2.504 0.000 6.371) 6.845 10.565 ( 9.264 0.000 -0.167) 9.265 11.046 ( 13.312 0.000 0.218) 13.314 11.394 ( -19.021 0.000 -0.212) 19.022 11.834 ( -12.757 0.000 0.121) 12.757 12.355 ( 2.751 0.000 -5.722) 6.349 12.690 ( -8.932 0.000 6.938) 11.311 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( 20.801 0.000 2.266) 20.924 3.791 ( -13.318 0.000 0.035) 13.318 4.042 ( 15.427 0.000 -9.763) 18.257 4.138 ( 0.327 0.000 -6.146) 6.155 4.422 ( 13.387 0.000 -5.949) 14.649 4.422 ( 3.925 0.000 -1.182) 4.099 4.539 ( -8.410 0.000 -1.296) 8.510 4.840 ( -24.177 0.000 -16.207) 29.107 5.703 ( 15.495 0.000 10.708) 18.835 5.923 ( -7.737 0.000 10.580) 13.107 7.136 ( 3.572 0.000 3.731) 5.165 7.161 ( 1.147 0.000 4.704) 4.842 10.775 ( 12.615 0.000 -0.444) 12.623 11.052 ( -16.161 0.000 -0.478) 16.169 11.310 ( 13.937 0.000 0.199) 13.939 11.577 ( -13.739 0.000 0.167) 13.740 12.424 ( 4.584 0.000 -1.045) 4.702 12.536 ( -7.006 0.000 3.335) 7.759 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 19.172 19.172 14.442) 30.720 1.265 ( 22.905 22.905 19.059) 37.583 1.921 ( 30.724 30.724 33.212) 54.690 3.958 ( 2.204 2.204 -14.496) 14.827 4.037 ( -0.491 -0.491 -10.882) 10.904 4.433 ( 0.719 0.719 10.155) 10.205 4.708 ( 6.287 6.287 -20.777) 22.600 5.572 ( 0.978 0.978 -4.553) 4.758 5.624 ( 3.746 3.746 -1.513) 5.510 5.748 ( 4.898 4.898 -3.245) 7.650 6.410 ( -10.992 -10.992 6.469) 16.838 7.343 ( -7.594 -7.594 25.366) 27.546 10.022 ( -4.649 -4.649 1.665) 6.782 10.451 ( 4.676 4.676 -1.351) 6.750 11.793 ( 25.480 25.480 -42.266) 55.542 12.356 ( -8.453 -8.453 -0.014) 11.954 12.557 ( 1.324 1.324 0.069) 1.874 13.677 ( -15.564 -15.564 18.877) 28.996 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 29.940 12.512 4.901) 32.817 1.703 ( 23.263 22.857 13.983) 35.484 2.691 ( 44.829 14.130 22.854) 52.265 3.963 ( -0.614 1.495 -10.887) 11.007 4.081 ( 3.584 -5.225 -9.268) 11.227 4.450 ( 0.916 3.115 8.402) 9.007 4.769 ( 0.377 2.573 -17.594) 17.786 5.487 ( -6.973 7.587 -3.762) 10.970 5.760 ( 3.837 -0.356 -7.678) 8.591 5.874 ( 9.022 3.916 -4.202) 10.696 6.284 ( 0.086 -1.644 9.364) 9.508 7.217 ( -5.691 -2.988 16.547) 17.752 10.019 ( 3.137 -12.629 1.673) 13.120 10.533 ( 4.544 4.588 -1.423) 6.612 12.141 ( 1.886 3.378 -16.236) 16.690 12.180 ( -1.368 -4.253 -10.116) 11.058 12.529 ( -4.470 4.218 -0.256) 6.151 13.376 ( -14.233 -4.790 15.619) 21.667 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 27.452 15.799 6.273) 32.289 2.202 ( 31.757 8.912 1.632) 33.024 3.520 ( 38.043 5.981 14.140) 41.024 3.951 ( -0.646 -2.656 -7.414) 7.902 4.162 ( 5.478 -1.979 -7.049) 9.144 4.462 ( 0.186 5.638 5.687) 8.010 4.764 ( 0.708 1.831 -9.515) 9.716 5.323 ( -9.872 9.172 -2.922) 13.788 5.744 ( -4.478 1.438 -12.770) 13.609 6.013 ( 3.862 4.265 -3.734) 6.859 6.440 ( 14.556 -2.671 8.344) 16.989 7.122 ( -4.024 -2.315 12.406) 13.247 10.112 ( 6.090 -14.764 1.349) 16.027 10.639 ( 6.638 1.887 -1.119) 6.992 11.908 ( -14.868 -15.809 0.132) 21.703 12.243 ( -5.904 1.581 -6.784) 9.132 12.439 ( -0.858 11.152 -8.496) 14.046 13.151 ( -9.206 4.178 11.281) 15.148 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 24.503 12.140 6.328) 28.068 2.867 ( 35.196 3.152 -6.327) 35.898 3.914 ( -0.605 -6.449 -4.908) 8.127 4.023 ( 10.517 1.367 -1.954) 10.784 4.320 ( 8.461 2.627 0.246) 8.863 4.456 ( -0.712 7.352 3.205) 8.051 4.891 ( 13.966 1.546 0.488) 14.060 5.123 ( -9.118 11.391 -0.554) 14.601 5.595 ( -11.151 2.953 -18.076) 21.443 6.045 ( 0.115 2.078 4.038) 4.542 6.747 ( 15.430 -2.736 5.157) 16.497 7.072 ( -0.890 -2.294 8.911) 9.245 10.246 ( 7.810 -14.634 0.917) 16.613 10.790 ( 8.928 -1.854 -0.868) 9.159 11.591 ( -17.675 -16.206 0.163) 23.981 12.010 ( -14.810 -5.442 0.428) 15.784 12.481 ( 3.136 15.397 -9.163) 18.190 13.000 ( -6.999 11.133 8.279) 15.539 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 22.116 6.363 4.126) 23.380 3.524 ( 32.221 0.506 -9.676) 33.646 3.864 ( -4.320 -7.374 -1.834) 8.741 4.142 ( 3.822 2.976 -6.337) 7.977 4.393 ( 0.993 2.117 -1.272) 2.661 4.433 ( -1.742 7.644 0.636) 7.865 4.864 ( -10.234 11.228 -3.326) 15.552 5.314 ( -17.731 4.755 -18.667) 26.182 5.349 ( 22.158 2.991 10.507) 24.705 6.021 ( -2.796 0.519 9.323) 9.748 6.993 ( 9.536 -2.427 3.583) 10.472 7.090 ( 2.450 -2.435 6.137) 7.042 10.416 ( 9.969 -14.115 0.414) 17.286 10.980 ( 10.699 -5.720 -0.652) 12.150 11.243 ( -17.944 -14.913 -0.032) 23.332 11.721 ( -14.756 -9.067 0.712) 17.334 12.545 ( 3.720 17.197 -5.042) 18.303 12.868 ( -6.806 15.549 5.727) 17.913 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( 17.254 0.228 2.394) 17.421 3.730 ( -10.128 -5.333 0.688) 11.467 4.052 ( 19.477 0.046 -9.753) 21.782 4.194 ( 0.900 5.393 -5.872) 8.023 4.400 ( -0.860 3.806 -2.378) 4.570 4.405 ( 0.162 -0.408 -2.363) 2.403 4.733 ( -0.234 14.407 -5.793) 15.530 4.943 ( -18.948 9.202 -14.762) 25.722 5.712 ( 14.886 1.050 11.022) 18.552 5.925 ( -7.592 0.243 10.923) 13.305 7.114 ( 3.560 -2.274 3.602) 5.552 7.137 ( 1.229 -2.380 4.576) 5.302 10.636 ( 12.894 -13.858 0.001) 18.929 10.914 ( -15.894 -14.053 -0.184) 21.216 11.201 ( 12.118 -8.791 -0.237) 14.973 11.448 ( -13.528 -10.204 0.282) 16.947 12.629 ( 5.073 18.265 -1.011) 18.983 12.740 ( -6.352 17.860 2.674) 19.143 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 22.590 22.590 1.504) 31.983 2.158 ( 21.979 21.979 11.351) 33.091 3.123 ( 29.700 29.700 17.453) 45.483 3.941 ( -3.593 -3.593 -5.364) 7.389 4.060 ( 3.347 3.347 -8.802) 9.994 4.522 ( 3.970 3.970 5.719) 8.014 4.793 ( -0.030 -0.030 -13.927) 13.927 5.571 ( -1.419 -1.419 -12.809) 12.966 5.832 ( 6.925 6.925 -1.836) 9.964 5.952 ( 5.573 5.573 -1.487) 8.020 6.263 ( 0.272 0.272 5.107) 5.121 7.143 ( -4.404 -4.404 14.053) 15.372 9.858 ( -3.799 -3.799 2.297) 5.843 10.594 ( 2.431 2.431 -1.858) 3.908 11.885 ( -15.696 -15.696 0.223) 22.198 12.323 ( 0.762 0.762 -11.074) 11.126 12.578 ( 3.527 3.527 -6.795) 8.429 13.293 ( -2.937 -2.937 11.920) 12.623 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 28.999 14.976 -1.682) 32.681 2.543 ( 18.618 19.460 8.597) 28.271 3.707 ( 23.672 11.608 6.419) 27.135 3.895 ( 1.883 -0.440 -0.346) 1.965 4.171 ( 8.767 3.222 -4.044) 10.178 4.588 ( 2.607 6.771 2.682) 7.736 4.796 ( 1.709 1.520 -7.598) 7.935 5.483 ( -6.616 4.154 -13.135) 15.283 5.846 ( -4.058 11.487 -2.817) 12.504 6.102 ( 3.812 4.037 -4.415) 7.094 6.366 ( 12.781 -5.000 6.993) 15.403 7.061 ( -3.776 -3.837 11.211) 12.437 9.855 ( 2.830 -10.556 1.953) 11.102 10.646 ( 3.331 -0.666 -1.538) 3.729 11.564 ( -17.461 -19.191 0.314) 25.947 12.165 ( -14.163 -9.333 -0.122) 16.962 12.696 ( 6.941 14.151 -10.723) 19.063 13.263 ( -0.710 6.833 8.638) 11.036 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( 17.145 12.585 5.919) 22.077 2.979 ( 31.058 8.788 -4.516) 32.591 3.789 ( -2.473 -6.123 -2.764) 7.159 4.115 ( 9.787 9.029 -1.334) 13.383 4.381 ( 8.431 4.123 -0.422) 9.395 4.618 ( 0.445 8.501 0.166) 8.514 4.948 ( 15.423 4.441 1.863) 16.158 5.340 ( -7.248 7.870 -10.298) 14.850 5.712 ( -9.683 11.235 -7.768) 16.743 6.098 ( -2.245 2.991 3.279) 4.974 6.670 ( 15.932 -5.173 4.752) 17.412 7.011 ( -1.038 -3.832 7.834) 8.783 9.947 ( 6.325 -14.854 1.328) 16.199 10.729 ( 5.359 -4.073 -1.182) 6.834 11.219 ( -18.179 -21.315 0.322) 28.016 11.853 ( -17.162 -10.699 1.025) 20.249 12.819 ( 5.852 18.259 -7.595) 20.624 13.245 ( -1.538 13.096 6.464) 14.685 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 14.633 4.348 3.950) 15.768 3.555 ( 26.300 2.218 -4.825) 26.831 3.736 ( -1.479 -4.646 -2.503) 5.481 4.259 ( 5.713 9.009 -4.678) 11.648 4.455 ( 1.463 5.491 -1.633) 5.912 4.604 ( -1.827 9.113 -2.205) 9.552 5.106 ( -4.946 12.030 -9.651) 16.196 5.352 ( 2.951 0.758 -3.125) 4.365 5.528 ( -0.606 14.098 0.865) 14.138 6.039 ( -3.892 1.370 9.840) 10.670 6.927 ( 10.103 -4.286 3.321) 11.466 7.025 ( 2.317 -4.017 5.277) 7.025 10.094 ( 8.957 -17.715 0.736) 19.864 10.851 ( 4.418 -8.787 -0.949) 9.881 10.877 ( -14.190 -20.211 0.319) 24.697 11.530 ( -15.923 -10.801 0.729) 19.255 12.925 ( 5.288 20.599 -4.297) 21.697 13.198 ( -3.318 17.355 4.368) 18.201 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( 10.796 -2.601 2.900) 11.477 3.611 ( -6.632 -6.637 2.374) 9.679 4.065 ( 20.049 2.290 -9.030) 22.108 4.299 ( -3.684 4.084 -6.732) 8.693 4.491 ( 2.860 10.620 -2.120) 11.201 4.554 ( -3.188 10.155 -3.766) 11.290 5.023 ( -0.346 14.522 -9.750) 17.495 5.149 ( -12.424 11.719 -10.622) 20.113 5.752 ( 12.459 3.476 11.829) 17.528 5.938 ( -7.056 1.230 11.801) 13.805 7.054 ( 3.576 -3.718 3.148) 6.043 7.074 ( 1.490 -3.931 4.099) 5.872 10.295 ( 12.012 -19.893 0.349) 23.241 10.557 ( -15.151 -21.361 0.206) 26.190 11.026 ( 10.154 -9.214 -0.457) 13.720 11.249 ( -13.105 -10.389 0.122) 16.723 13.025 ( 5.121 21.241 -1.129) 21.879 13.120 ( -4.621 20.109 1.830) 20.715 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 21.707 21.707 -2.053) 30.767 2.858 ( 13.191 13.191 6.748) 19.838 3.749 ( -3.167 -3.167 -3.302) 5.565 4.122 ( 16.572 16.572 5.377) 24.045 4.289 ( 9.674 9.674 -1.285) 13.741 4.702 ( 4.763 4.763 0.254) 6.740 4.851 ( 5.652 5.652 -2.230) 8.299 5.474 ( -3.465 -3.465 -19.153) 19.770 6.139 ( 3.063 3.063 1.044) 4.455 6.145 ( 9.122 9.122 -1.859) 13.033 6.273 ( -0.029 -0.029 6.333) 6.333 6.985 ( -3.625 -3.625 8.838) 10.218 9.722 ( -3.489 -3.489 1.736) 5.231 10.634 ( -0.206 -0.206 -1.074) 1.113 11.183 ( -20.167 -20.167 0.324) 28.522 11.921 ( -15.065 -15.065 1.033) 21.330 12.949 ( 11.860 11.860 -8.597) 18.847 13.390 ( 5.890 5.890 6.715) 10.699 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.072 ( 9.545 6.619 4.878) 12.598 3.204 ( 24.293 14.083 -2.369) 28.179 3.689 ( -2.500 -3.979 -2.502) 5.324 4.330 ( 6.277 9.516 -2.918) 11.767 4.511 ( 10.255 11.506 0.349) 15.416 4.764 ( 1.533 6.387 -1.680) 6.780 5.071 ( 16.631 8.512 5.112) 19.369 5.384 ( -5.427 -1.752 -20.482) 21.261 6.031 ( -9.457 19.307 2.737) 21.672 6.141 ( -2.987 1.079 4.428) 5.449 6.554 ( 17.372 -6.512 3.528) 18.885 6.936 ( -1.156 -3.637 5.622) 6.795 9.707 ( 1.603 -9.731 1.133) 9.927 10.650 ( 2.075 -3.732 -0.594) 4.311 10.797 ( -19.557 -21.976 0.269) 29.419 11.612 ( -16.436 -13.867 0.875) 21.522 13.150 ( 9.046 15.672 -6.156) 19.114 13.479 ( 3.132 10.785 5.116) 12.341 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( 7.900 0.493 3.760) 8.763 3.541 ( 2.597 -3.802 4.027) 6.117 3.768 ( 17.852 8.043 -9.230) 21.646 4.399 ( 1.201 4.479 -6.454) 7.947 4.677 ( 7.064 17.181 0.482) 18.583 4.766 ( -1.023 7.454 -3.691) 8.381 5.274 ( -4.191 3.459 -19.091) 19.849 5.373 ( 9.749 3.605 3.847) 11.083 5.855 ( -6.393 18.216 5.847) 20.171 6.071 ( -4.225 1.883 10.438) 11.417 6.837 ( 11.385 -4.713 2.621) 12.598 6.948 ( 2.244 -3.592 3.396) 5.429 9.775 ( 5.329 -14.869 0.539) 15.805 10.439 ( -17.383 -22.469 0.183) 28.409 10.719 ( 5.111 -6.743 -0.348) 8.468 11.306 ( -14.978 -12.299 0.452) 19.385 13.301 ( 6.738 17.910 -3.758) 19.501 13.509 ( 0.052 14.525 3.294) 14.894 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( 6.552 -3.703 3.457) 8.282 3.489 ( -4.840 -5.806 3.630) 8.385 4.150 ( 17.380 6.379 -9.374) 20.751 4.370 ( -5.286 3.920 -7.798) 10.204 4.743 ( -0.453 9.155 -5.079) 10.479 4.750 ( -0.020 13.626 -5.012) 14.519 5.253 ( 3.488 9.420 -10.713) 14.686 5.377 ( -6.907 10.908 -3.232) 13.309 5.866 ( 5.625 8.504 12.263) 15.948 5.979 ( -5.433 3.121 12.622) 14.092 6.982 ( 3.856 -3.409 2.251) 5.618 6.998 ( 1.842 -3.511 2.858) 4.887 9.915 ( 9.341 -18.861 0.193) 21.048 10.137 ( -13.742 -21.467 0.121) 25.489 10.849 ( 8.448 -9.002 -0.195) 12.347 11.045 ( -11.935 -10.732 0.057) 16.051 13.412 ( 4.754 18.358 -1.316) 19.009 13.483 ( -2.612 17.133 1.104) 17.366 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 3.859 3.859 4.008) 6.771 3.454 ( 7.237 7.237 3.838) 10.930 3.687 ( 7.813 7.813 -8.102) 13.701 4.431 ( 2.704 2.704 -6.419) 7.471 4.799 ( 14.241 14.241 2.349) 20.277 4.861 ( 4.593 4.593 -2.096) 6.826 5.248 ( 5.596 5.596 -0.326) 7.920 5.344 ( 1.886 1.886 -15.857) 16.080 6.129 ( -2.140 -2.140 8.841) 9.345 6.302 ( 0.575 0.575 9.360) 9.395 6.514 ( 9.661 9.661 -1.613) 13.757 6.888 ( -0.925 -0.925 2.641) 2.947 9.572 ( -4.447 -4.447 0.647) 6.322 10.387 ( -20.326 -20.326 0.075) 28.746 10.599 ( -1.305 -1.305 -0.034) 1.845 11.334 ( -14.555 -14.555 0.519) 20.590 13.415 ( 11.757 11.757 -4.725) 17.285 13.651 ( 7.041 7.041 3.779) 10.650 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( 3.711 -0.188 3.489) 5.097 3.459 ( -2.931 -4.165 4.613) 6.871 3.982 ( 18.155 13.184 -10.091) 24.602 4.466 ( 1.037 3.028 -7.743) 8.379 4.877 ( 0.145 4.265 -3.837) 5.739 5.029 ( 3.162 16.437 -2.848) 16.979 5.256 ( 3.993 -1.862 -13.295) 14.006 5.495 ( 7.255 6.861 3.108) 10.458 6.070 ( -3.426 1.069 13.727) 14.188 6.188 ( -7.502 10.745 8.393) 15.562 6.775 ( 12.399 -0.359 0.411) 12.411 6.907 ( 2.680 -0.141 0.729) 2.781 9.532 ( 0.244 -10.252 0.135) 10.256 10.026 ( -16.811 -20.012 -0.127) 26.137 10.607 ( 2.242 -4.575 0.163) 5.098 11.066 ( -13.019 -12.338 0.224) 17.938 13.603 ( 7.886 13.332 -3.175) 15.812 13.748 ( 3.022 10.178 2.211) 10.845 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.312 ( 4.051 -2.932 3.450) 6.075 3.390 ( -3.970 -4.387 3.871) 7.071 4.298 ( 13.246 8.617 -11.079) 19.299 4.455 ( -3.212 4.795 -9.420) 11.047 4.881 ( 1.401 5.180 -6.482) 8.415 4.959 ( -6.130 6.715 -10.677) 14.024 5.423 ( 9.412 9.272 -1.469) 13.293 5.546 ( -2.339 6.976 1.607) 7.532 6.026 ( -0.431 4.468 14.416) 15.099 6.066 ( -4.531 7.053 11.261) 14.039 6.941 ( 4.671 -0.133 0.713) 4.727 6.962 ( 1.898 0.290 0.563) 2.001 9.585 ( 5.545 -15.033 -0.190) 16.025 9.750 ( -11.578 -18.329 -0.250) 21.681 10.687 ( 6.142 -7.478 0.122) 9.678 10.843 ( -9.930 -10.007 0.093) 14.098 13.720 ( 4.298 13.529 -1.438) 14.268 13.769 ( -0.761 12.410 0.418) 12.440 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( 0.776 0.776 3.105) 3.293 3.384 ( -3.665 -3.665 4.057) 6.582 4.246 ( 13.395 13.395 -12.261) 22.565 4.521 ( 2.558 2.558 -9.207) 9.892 4.926 ( 1.022 1.022 -3.967) 4.222 5.111 ( -4.633 -4.633 -18.069) 19.221 5.407 ( 13.971 13.971 4.238) 20.207 5.608 ( 4.644 4.644 4.309) 7.855 6.057 ( -1.491 -1.491 15.796) 15.936 6.261 ( -2.907 -2.907 11.105) 11.841 6.859 ( 7.822 7.822 -1.372) 11.147 6.946 ( 3.672 3.672 -0.887) 5.268 9.383 ( -5.069 -5.069 -0.302) 7.175 9.681 ( -15.462 -15.462 -0.462) 21.871 10.551 ( -1.042 -1.042 0.356) 1.515 10.843 ( -10.507 -10.507 0.122) 14.859 13.813 ( 8.442 8.442 -2.415) 12.180 13.899 ( 5.442 5.442 1.018) 7.763 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 2.061 -1.493 2.966) 3.908 3.319 ( -3.053 -3.047 3.340) 5.455 4.465 ( 8.392 8.125 -14.531) 18.644 4.548 ( -0.576 4.597 -12.119) 12.974 4.940 ( 1.485 1.120 -5.732) 6.026 5.007 ( -5.185 -0.769 -12.233) 13.309 5.624 ( 7.103 11.027 4.332) 13.814 5.669 ( 1.355 6.200 5.297) 8.266 6.050 ( 2.030 -1.220 15.195) 15.378 6.149 ( -7.036 0.039 12.297) 14.167 6.991 ( 4.434 4.789 -0.975) 6.599 7.011 ( 2.001 4.267 -0.980) 4.814 9.345 ( 1.385 -9.723 -0.611) 9.841 9.444 ( -8.912 -13.195 -0.662) 15.936 10.571 ( 3.110 -4.421 0.287) 5.413 10.670 ( -7.186 -7.615 0.159) 10.471 13.930 ( 3.750 8.225 -1.422) 9.151 13.959 ( 0.799 7.206 -0.238) 7.254 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 0.123 0.123 2.563) 2.569 3.273 ( -1.671 -1.671 2.709) 3.595 4.590 ( 4.348 4.348 -18.160) 19.173 4.615 ( 1.708 1.708 -16.499) 16.675 4.944 ( 0.129 0.129 -4.348) 4.352 4.969 ( -2.318 -2.318 -7.668) 8.339 5.786 ( 5.370 5.370 6.782) 10.182 5.805 ( 5.750 5.750 4.712) 9.398 6.012 ( -0.737 -0.737 15.939) 15.973 6.083 ( -5.710 -5.710 13.173) 15.451 7.080 ( 3.179 3.179 -1.245) 4.665 7.087 ( 2.445 2.445 -1.237) 3.672 9.223 ( -2.535 -2.535 -0.910) 3.699 9.256 ( -5.938 -5.938 -0.929) 8.449 10.524 ( -0.366 -0.366 0.296) 0.596 10.558 ( -3.906 -3.906 0.232) 5.529 14.038 ( 3.024 3.024 -1.217) 4.446 14.047 ( 2.053 2.053 -0.808) 3.014 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -0.000 0.000 31.357) 31.357 1.312 ( 0.000 0.000 31.357) 31.357 2.199 ( -0.000 0.000 55.707) 55.707 3.589 ( 0.000 0.000 -17.614) 17.614 3.589 ( 0.000 0.000 -17.614) 17.614 4.609 ( 0.000 0.000 8.057) 8.057 4.609 ( 0.000 0.000 8.057) 8.057 5.517 ( 0.000 0.000 -2.077) 2.077 5.517 ( 0.000 0.000 -2.077) 2.077 5.558 ( 0.000 0.000 -9.173) 9.173 6.307 ( -0.000 -0.000 -27.914) 27.914 8.347 ( 0.000 0.000 10.657) 10.657 10.172 ( -0.000 -0.000 0.102) 0.102 10.304 ( -0.000 -0.000 0.335) 0.335 10.304 ( 0.000 0.000 0.335) 0.335 12.518 ( -0.000 -0.000 -0.184) 0.184 12.518 ( 0.000 0.000 -0.184) 0.184 14.227 ( 0.000 0.000 0.659) 0.659 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 12.901 0.000 27.912) 30.749 1.455 ( 12.629 0.000 30.328) 32.852 2.464 ( 26.748 0.000 46.342) 53.508 3.607 ( 1.778 0.000 -17.166) 17.258 3.675 ( 7.312 0.000 -20.745) 21.996 4.600 ( -0.948 0.000 7.771) 7.829 4.605 ( -0.252 0.000 5.593) 5.599 5.480 ( -3.789 0.000 -2.006) 4.288 5.521 ( -0.536 0.000 -11.050) 11.063 5.603 ( 4.882 0.000 -6.712) 8.299 6.297 ( 0.433 0.000 -16.470) 16.476 8.000 ( -23.717 0.000 20.136) 31.112 10.175 ( 1.748 0.000 0.021) 1.748 10.339 ( 3.538 0.000 0.335) 3.554 10.844 ( 38.829 0.000 -16.459) 42.173 12.488 ( -3.090 0.000 -0.160) 3.095 12.490 ( -3.073 0.000 -0.014) 3.073 14.049 ( -16.446 0.000 5.109) 17.222 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 19.471 0.000 22.630) 29.853 1.774 ( 20.520 0.000 21.279) 29.561 3.131 ( 38.687 0.000 32.234) 50.356 3.656 ( 3.276 0.000 -15.851) 16.186 3.817 ( 7.120 0.000 -21.548) 22.694 4.572 ( -1.922 0.000 6.924) 7.186 4.608 ( 0.780 0.000 1.552) 1.737 5.372 ( -7.380 0.000 -1.804) 7.597 5.475 ( -4.222 0.000 -20.252) 20.687 5.736 ( 8.215 0.000 -5.907) 10.118 6.376 ( 8.222 0.000 -0.608) 8.245 7.636 ( -14.142 0.000 18.717) 23.459 10.228 ( 3.591 0.000 0.203) 3.596 10.439 ( 6.835 0.000 0.333) 6.843 11.479 ( 25.441 0.000 -21.445) 33.273 12.384 ( -8.432 0.000 0.146) 8.434 12.400 ( -6.047 0.000 -0.097) 6.048 13.686 ( -19.369 0.000 9.695) 21.660 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 23.680 0.000 15.325) 28.206 2.208 ( 26.398 0.000 10.484) 28.404 3.729 ( 4.184 0.000 -13.725) 14.349 3.730 ( 15.102 0.000 1.016) 15.136 4.044 ( 21.142 0.000 0.400) 21.146 4.526 ( -2.868 0.000 5.548) 6.246 4.666 ( 7.426 0.000 1.944) 7.676 5.199 ( -10.521 0.000 -1.504) 10.627 5.364 ( -7.204 0.000 -20.763) 21.977 5.897 ( 8.259 0.000 -5.440) 9.890 6.599 ( 14.064 0.000 4.636) 14.809 7.424 ( -8.437 0.000 14.283) 16.589 10.310 ( 4.855 0.000 0.351) 4.868 10.599 ( 9.669 0.000 0.330) 9.675 11.839 ( 12.520 0.000 -15.811) 20.168 12.157 ( -14.454 0.000 -0.986) 14.488 12.257 ( -8.731 0.000 -0.008) 8.731 13.346 ( -15.587 0.000 10.831) 18.981 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 24.123 0.000 10.746) 26.409 2.755 ( 29.782 0.000 0.093) 29.783 3.810 ( 3.915 0.000 -10.750) 11.441 3.860 ( 3.831 0.000 -12.629) 13.197 4.325 ( 4.190 0.000 0.802) 4.266 4.464 ( -3.499 0.000 3.663) 5.066 4.973 ( -12.728 0.000 -1.227) 12.787 4.974 ( 16.014 0.000 -0.201) 16.015 5.229 ( -0.643 0.000 -7.062) 7.092 6.047 ( 7.026 0.000 -1.895) 7.277 6.878 ( 13.883 0.000 4.812) 14.693 7.300 ( -4.475 0.000 10.782) 11.674 10.417 ( 6.346 0.000 0.180) 6.348 10.808 ( 11.861 0.000 0.323) 11.866 11.768 ( -18.740 0.000 -0.079) 18.740 12.066 ( -10.993 0.000 0.086) 10.994 12.084 ( 7.454 0.000 -11.550) 13.747 13.078 ( -12.693 0.000 10.175) 16.268 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( 22.477 0.000 7.185) 23.598 3.328 ( 28.870 0.000 -7.442) 29.814 3.861 ( 0.521 0.000 -6.424) 6.445 3.936 ( 4.209 0.000 -10.158) 10.995 4.319 ( -2.776 0.000 -3.586) 4.534 4.401 ( -2.571 0.000 1.123) 2.805 4.722 ( -12.794 0.000 -1.301) 12.860 4.853 ( -15.984 0.000 -20.180) 25.744 5.580 ( 22.288 0.000 14.678) 26.687 6.146 ( 2.465 0.000 3.927) 4.636 7.105 ( 9.147 0.000 4.729) 10.298 7.255 ( -0.195 0.000 7.614) 7.616 10.561 ( 8.838 0.000 -0.256) 8.842 11.051 ( 13.293 0.000 0.308) 13.297 11.388 ( -19.473 0.000 -0.380) 19.476 11.837 ( -12.689 0.000 0.170) 12.690 12.234 ( 8.101 0.000 -6.335) 10.284 12.841 ( -12.109 0.000 8.019) 14.524 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.518 ( 18.092 0.000 3.926) 18.513 3.787 ( -9.034 0.000 -0.543) 9.050 3.823 ( 20.339 0.000 -11.223) 23.230 4.002 ( 0.711 0.000 -7.304) 7.339 4.282 ( 1.941 0.000 -8.474) 8.693 4.393 ( 2.529 0.000 -1.634) 3.011 4.506 ( -8.953 0.000 -1.999) 9.174 4.507 ( -18.385 0.000 -16.129) 24.458 5.931 ( 13.924 0.000 11.620) 18.136 6.119 ( -5.538 0.000 8.661) 10.280 7.229 ( 4.044 0.000 5.211) 6.596 7.266 ( 0.064 0.000 5.650) 5.650 10.764 ( 12.376 0.000 -0.656) 12.393 11.040 ( -16.310 0.000 -0.723) 16.326 11.314 ( 13.905 0.000 0.280) 13.908 11.582 ( -13.689 0.000 0.236) 13.691 12.405 ( 9.808 0.000 -0.845) 9.844 12.612 ( -11.509 0.000 4.215) 12.257 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 9.492 9.492 26.826) 29.997 1.710 ( 17.636 17.636 25.379) 35.584 2.656 ( 20.444 20.444 40.981) 50.153 3.655 ( 3.328 3.328 -16.910) 17.553 3.695 ( 3.044 3.044 -20.628) 21.072 4.598 ( -0.023 -0.023 2.849) 2.849 4.608 ( 0.157 0.157 7.918) 7.921 5.422 ( -4.238 -4.238 -12.725) 14.066 5.585 ( 3.516 3.516 -2.386) 5.515 5.640 ( 4.232 4.232 -7.862) 9.880 6.290 ( 0.156 0.156 -10.547) 10.549 7.833 ( -13.698 -13.698 20.797) 28.422 10.062 ( -3.817 -3.817 2.316) 5.874 10.418 ( 3.857 3.857 -1.906) 5.779 11.201 ( 28.110 28.110 -20.241) 44.610 12.356 ( -8.318 -8.318 -0.021) 11.764 12.558 ( 1.375 1.375 -0.049) 1.945 13.910 ( -12.993 -12.993 7.387) 19.804 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 20.125 7.232 18.337) 28.170 2.054 ( 17.904 20.561 21.230) 34.554 3.212 ( 33.893 9.368 29.031) 45.599 3.703 ( 2.598 4.088 -15.204) 15.957 3.797 ( 6.754 -1.184 -18.621) 19.844 4.595 ( -0.681 2.013 4.673) 5.133 4.617 ( 1.148 0.908 2.035) 2.507 5.324 ( -5.969 -3.489 -14.805) 16.340 5.591 ( -2.853 9.880 -7.211) 12.560 5.771 ( 8.159 3.447 -6.524) 11.001 6.352 ( 7.292 -2.106 -0.182) 7.592 7.580 ( -11.566 -5.363 17.842) 21.928 10.061 ( 2.821 -10.936 2.417) 11.550 10.498 ( 4.826 3.045 -2.055) 6.066 11.696 ( 21.283 18.469 -19.546) 34.294 12.169 ( -11.153 -13.175 0.129) 17.262 12.525 ( -5.189 3.548 -0.218) 6.290 13.622 ( -15.218 -5.848 9.894) 19.070 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 26.695 5.878 8.522) 28.633 2.415 ( 19.764 16.962 15.737) 30.430 3.699 ( 9.292 0.047 -5.160) 10.629 3.780 ( 6.101 2.399 -8.403) 10.657 4.049 ( 21.660 1.392 1.905) 21.788 4.569 ( -1.967 3.922 5.101) 6.728 4.684 ( 7.900 1.961 2.004) 8.383 5.194 ( -7.191 -1.040 -11.731) 13.799 5.481 ( -8.364 11.907 -10.397) 17.884 5.923 ( 7.448 2.644 -6.199) 10.045 6.568 ( 14.083 -3.264 4.477) 15.134 7.393 ( -7.975 -3.164 13.886) 16.323 10.146 ( 5.599 -13.368 1.961) 14.625 10.611 ( 7.000 0.338 -1.697) 7.211 11.905 ( -12.697 -12.571 -0.850) 17.887 12.026 ( 9.468 10.175 -12.203) 18.496 12.358 ( -11.114 3.508 -1.549) 11.757 13.365 ( -11.206 2.289 10.185) 15.315 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 27.666 6.799 2.939) 28.641 2.814 ( 22.507 9.131 7.867) 25.531 3.782 ( 2.642 -2.662 -8.689) 9.464 3.886 ( 4.928 3.421 -11.026) 12.552 4.317 ( 4.325 -0.168 -1.402) 4.550 4.519 ( -3.258 4.938 2.912) 6.594 4.901 ( 1.010 -0.162 -5.236) 5.335 5.164 ( 14.708 6.447 8.542) 18.190 5.277 ( -12.252 9.966 -11.801) 19.716 6.057 ( 6.284 1.100 -2.523) 6.860 6.850 ( 14.114 -2.929 4.771) 15.184 7.272 ( -4.437 -2.803 10.591) 11.820 10.269 ( 7.172 -13.562 1.313) 15.398 10.768 ( 9.232 -3.265 -1.325) 9.882 11.595 ( -17.882 -15.960 0.147) 23.969 12.020 ( -12.805 -3.802 0.510) 13.368 12.286 ( 6.443 16.559 -10.127) 20.452 13.175 ( -9.166 9.124 9.039) 15.778 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 19.435 6.374 7.390) 21.748 3.347 ( 28.022 2.258 -7.100) 28.996 3.814 ( 0.159 -3.984 -3.431) 5.260 3.981 ( 4.938 4.844 -9.744) 11.950 4.325 ( -1.890 0.735 -5.967) 6.302 4.447 ( -3.911 4.730 0.862) 6.197 4.752 ( -10.269 3.575 -9.797) 14.636 4.993 ( -15.874 12.684 -11.090) 23.148 5.600 ( 21.795 2.218 14.113) 26.060 6.146 ( 2.197 0.115 3.409) 4.057 7.080 ( 9.263 -2.549 4.758) 10.721 7.229 ( -0.126 -2.728 7.548) 8.027 10.426 ( 9.327 -13.222 0.561) 16.190 10.964 ( 11.081 -6.892 -0.891) 13.080 11.241 ( -18.190 -14.486 -0.194) 23.254 11.738 ( -15.036 -8.485 0.918) 17.289 12.437 ( 8.426 18.075 -5.726) 20.749 12.995 ( -9.697 13.810 6.805) 18.194 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.530 ( 14.848 0.646 4.229) 15.452 3.736 ( -3.953 -3.390 -1.328) 5.374 3.851 ( 17.625 0.906 -8.646) 19.653 4.054 ( -0.001 4.805 -7.860) 9.212 4.277 ( -0.795 1.086 -9.408) 9.504 4.367 ( -5.804 1.593 -2.523) 6.526 4.598 ( -2.759 10.129 -8.699) 13.634 4.703 ( -12.302 14.093 -7.251) 20.063 5.939 ( 13.375 0.888 11.219) 17.480 6.119 ( -5.324 0.083 8.254) 9.823 7.205 ( 4.047 -2.437 5.241) 7.055 7.241 ( 0.159 -2.513 5.667) 6.202 10.635 ( 12.481 -13.070 -0.064) 18.072 10.909 ( -15.828 -13.419 -0.333) 20.754 11.196 ( 12.711 -9.470 -0.282) 15.854 11.456 ( -14.167 -10.246 0.426) 17.489 12.610 ( 9.557 18.128 -0.938) 20.514 12.802 ( -10.196 16.768 3.401) 19.918 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 17.247 17.247 12.279) 27.307 2.452 ( 18.789 18.789 18.215) 32.215 3.512 ( 19.708 19.708 19.201) 33.845 3.751 ( 1.915 1.915 -11.941) 12.244 3.847 ( 6.963 6.963 -13.000) 16.308 4.639 ( 1.566 1.566 5.974) 6.371 4.641 ( 2.691 2.691 -1.033) 3.943 5.246 ( -4.630 -4.630 -19.837) 20.890 5.785 ( 6.794 6.794 -2.848) 10.021 5.860 ( 6.482 6.482 -7.219) 11.668 6.330 ( 1.563 1.563 1.563) 2.707 7.450 ( -7.548 -7.548 15.517) 18.834 9.914 ( -3.824 -3.824 3.197) 6.282 10.548 ( 2.593 2.593 -2.638) 4.518 11.890 ( -15.558 -15.558 0.314) 22.005 12.049 ( 15.770 15.770 -14.334) 26.511 12.511 ( -4.795 -4.795 -1.682) 6.986 13.507 ( -5.045 -5.045 9.722) 12.059 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 23.953 13.377 5.497) 27.980 2.769 ( 14.893 17.222 14.189) 26.827 3.696 ( 1.747 -1.162 -8.274) 8.536 3.901 ( 8.002 12.111 -2.615) 14.749 4.109 ( 18.810 4.413 0.415) 19.325 4.653 ( -0.145 4.302 3.753) 5.711 4.749 ( 10.189 5.229 3.911) 12.102 5.150 ( -4.834 -3.487 -18.930) 19.846 5.785 ( -5.565 18.258 -3.179) 19.351 5.991 ( 5.694 4.069 -7.546) 10.292 6.479 ( 13.379 -5.594 4.443) 15.167 7.307 ( -6.962 -5.557 12.727) 15.535 9.903 ( 2.132 -10.420 2.725) 10.980 10.608 ( 3.828 -0.355 -2.201) 4.430 11.572 ( -17.407 -19.108 0.420) 25.852 12.160 ( -8.557 -4.336 -0.466) 9.604 12.476 ( 6.439 12.951 -10.988) 18.164 13.437 ( -2.602 4.896 8.746) 10.355 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( 26.740 9.520 -0.889) 28.399 3.046 ( 13.960 11.084 10.035) 20.456 3.721 ( 1.097 -3.301 -4.631) 5.792 4.029 ( 5.911 11.587 -6.931) 14.738 4.336 ( 4.976 2.708 -4.230) 7.070 4.629 ( -2.415 6.001 0.958) 6.540 4.938 ( -0.873 2.952 -11.564) 11.967 5.192 ( 15.544 0.357 5.451) 16.476 5.622 ( -9.249 21.674 -2.696) 23.719 6.090 ( 4.635 2.238 -3.797) 6.396 6.767 ( 14.820 -5.556 4.747) 16.524 7.195 ( -4.296 -5.055 9.979) 11.983 9.979 ( 5.515 -14.812 1.872) 15.915 10.700 ( 5.759 -3.612 -1.700) 7.008 11.226 ( -18.266 -21.214 0.364) 27.997 11.878 ( -17.202 -10.570 1.523) 20.247 12.652 ( 9.596 19.791 -8.987) 23.760 13.384 ( -3.449 11.509 7.315) 14.066 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( 12.574 3.823 6.885) 14.836 3.424 ( 25.193 5.820 -6.890) 26.758 3.729 ( -0.650 -4.525 1.004) 4.681 4.129 ( 4.155 9.039 -7.920) 12.716 4.377 ( 0.140 6.394 -7.771) 10.064 4.567 ( -3.774 7.203 -0.666) 8.159 4.844 ( -5.002 5.353 -14.906) 16.609 5.270 ( -11.324 13.914 -2.297) 18.087 5.692 ( 16.413 8.787 10.925) 21.586 6.155 ( 1.532 0.992 2.271) 2.913 7.009 ( 9.720 -4.667 4.764) 11.788 7.154 ( 0.109 -4.854 7.295) 8.764 10.112 ( 8.301 -17.721 1.044) 19.597 10.830 ( 6.701 -7.306 -1.140) 9.979 10.881 ( -16.126 -21.092 0.129) 26.551 11.548 ( -16.563 -11.076 1.022) 19.951 12.830 ( 9.012 21.178 -5.080) 23.570 13.295 ( -5.829 16.015 5.217) 17.823 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( 9.600 -1.883 4.791) 10.893 3.662 ( -4.751 -4.305 1.984) 6.711 3.874 ( 18.910 2.323 -8.709) 20.948 4.134 ( -6.343 2.730 -9.540) 11.777 4.378 ( 2.357 9.496 -9.490) 13.631 4.475 ( -5.968 8.043 -3.974) 10.775 4.834 ( 5.164 14.025 -7.932) 16.920 5.018 ( -12.696 17.920 -3.788) 22.285 5.973 ( 11.422 2.977 10.054) 15.505 6.128 ( -4.667 1.060 7.261) 8.697 7.139 ( 4.102 -4.259 5.192) 7.869 7.173 ( 0.458 -4.416 5.629) 7.169 10.303 ( 11.662 -19.814 0.464) 22.996 10.562 ( -15.070 -21.153 0.208) 25.973 11.015 ( 10.805 -9.095 -0.597) 14.136 11.253 ( -13.899 -10.575 0.233) 17.467 13.001 ( 8.707 20.948 -1.257) 22.720 13.162 ( -7.806 19.166 2.291) 20.821 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 19.463 19.463 1.927) 27.592 3.031 ( 10.306 10.306 10.516) 17.972 3.674 ( -0.795 -0.795 -5.167) 5.287 4.164 ( 7.169 7.169 -0.489) 10.151 4.239 ( 13.836 13.836 -4.016) 19.976 4.720 ( 2.341 2.341 1.627) 3.689 4.911 ( 11.672 11.672 6.304) 17.669 5.071 ( -3.670 -3.670 -18.618) 19.328 6.070 ( 3.801 3.801 -7.680) 9.374 6.098 ( 9.230 9.230 -2.841) 13.358 6.407 ( 2.549 2.549 6.622) 7.539 7.191 ( -6.165 -6.165 10.995) 14.032 9.764 ( -4.099 -4.099 2.400) 6.275 10.608 ( 0.515 0.515 -1.499) 1.667 11.190 ( -20.201 -20.201 0.457) 28.572 11.948 ( -14.953 -14.953 1.660) 21.212 12.760 ( 14.464 14.464 -10.246) 22.878 13.532 ( 4.356 4.356 7.373) 9.608 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 22.318 14.523 -2.479) 26.742 3.197 ( 7.539 5.000 7.530) 11.771 3.665 ( -0.400 -2.491 -0.042) 2.523 4.227 ( 1.576 5.209 -6.513) 8.487 4.502 ( 10.600 16.522 -2.244) 19.758 4.735 ( -0.693 4.775 -0.674) 4.872 4.956 ( -3.500 -2.167 -20.537) 20.946 5.252 ( 17.309 7.090 11.256) 21.830 6.047 ( -6.981 19.896 -2.089) 21.188 6.150 ( 2.983 5.691 -2.419) 6.866 6.640 ( 15.816 -7.409 5.111) 18.198 7.087 ( -4.095 -5.850 8.868) 11.386 9.735 ( 0.787 -10.222 1.580) 10.373 10.635 ( 2.529 -2.864 -0.828) 3.910 10.804 ( -19.674 -22.137 0.354) 29.618 11.633 ( -16.924 -14.289 1.245) 22.184 13.013 ( 11.777 17.229 -7.465) 22.165 13.590 ( 1.391 9.394 5.897) 11.178 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.336 ( 6.997 0.027 5.854) 9.123 3.570 ( 18.845 8.271 -9.443) 22.643 3.650 ( 0.378 -2.720 6.564) 7.115 4.240 ( -0.319 2.907 -8.944) 9.410 4.596 ( -1.118 12.582 -11.241) 16.909 4.713 ( -2.018 7.914 -1.246) 8.261 4.955 ( 5.309 7.330 -10.893) 14.162 5.472 ( 1.778 7.570 5.386) 9.459 5.968 ( 1.574 18.348 5.122) 19.115 6.192 ( 0.879 3.112 2.082) 3.846 6.906 ( 10.861 -5.820 4.447) 13.100 7.050 ( 0.457 -5.608 6.575) 8.654 9.788 ( 4.703 -15.297 0.765) 16.022 10.443 ( -17.495 -22.722 0.202) 28.678 10.710 ( 5.321 -5.975 -0.478) 8.015 11.317 ( -15.521 -12.650 0.651) 20.033 13.217 ( 9.533 18.462 -4.589) 21.279 13.582 ( -2.207 13.302 3.904) 14.038 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.466 ( 6.382 -3.402 5.184) 8.898 3.574 ( -4.621 -4.722 4.317) 7.892 3.949 ( 16.192 5.180 -9.528) 19.488 4.180 ( -7.241 2.435 -10.733) 13.174 4.570 ( 0.773 8.915 -11.507) 14.577 4.635 ( -4.990 7.902 -6.465) 11.364 5.133 ( 11.394 16.636 -2.334) 20.298 5.354 ( -10.641 15.828 0.175) 19.073 6.072 ( 6.491 7.794 8.444) 13.197 6.170 ( -3.268 3.564 6.586) 8.171 7.049 ( 4.285 -4.742 4.600) 7.875 7.079 ( 1.009 -5.072 5.134) 7.287 9.919 ( 9.081 -19.250 0.265) 21.286 10.140 ( -13.754 -21.800 0.127) 25.777 10.844 ( 8.684 -8.572 -0.246) 12.205 11.047 ( -12.354 -10.745 0.116) 16.373 13.382 ( 7.615 18.101 -1.613) 19.704 13.508 ( -5.315 16.276 1.322) 17.172 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.267 ( 2.925 2.925 5.946) 7.244 3.457 ( 16.556 16.556 -6.852) 24.395 3.622 ( -1.860 -1.860 5.614) 6.199 4.271 ( 0.951 0.951 -8.973) 9.073 4.796 ( 1.958 1.958 -3.397) 4.383 4.870 ( 17.102 17.102 3.590) 24.451 4.872 ( -4.361 -4.361 -22.539) 23.368 5.440 ( 10.793 10.793 9.864) 18.173 6.187 ( 3.240 3.240 -2.777) 5.358 6.472 ( 9.843 9.843 -2.465) 14.136 6.500 ( 1.666 1.666 10.216) 10.484 6.987 ( -3.901 -3.901 7.027) 8.934 9.588 ( -5.129 -5.129 0.907) 7.309 10.389 ( -20.601 -20.601 0.108) 29.134 10.598 ( -0.817 -0.817 -0.047) 1.156 11.347 ( -14.999 -14.999 0.730) 21.224 13.308 ( 13.428 13.428 -5.831) 19.865 13.734 ( 5.432 5.432 4.413) 8.860 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.325 ( 3.340 -0.699 5.215) 6.232 3.560 ( -3.196 -3.935 3.336) 6.068 3.788 ( 15.668 11.047 -6.439) 20.223 4.279 ( -0.445 1.485 -10.506) 10.620 4.747 ( -4.477 3.851 -15.632) 16.710 4.815 ( -1.773 1.879 -7.616) 8.043 5.194 ( 15.114 16.386 2.705) 22.455 5.603 ( 4.832 6.498 6.484) 10.374 6.238 ( 1.748 5.356 3.387) 6.574 6.352 ( -6.017 15.225 7.045) 17.822 6.799 ( 13.008 -4.403 2.550) 13.968 6.957 ( 0.906 -3.396 4.515) 5.721 9.535 ( -0.324 -10.821 0.194) 10.828 10.023 ( -17.042 -20.454 -0.190) 26.624 10.611 ( 2.292 -4.112 0.234) 4.713 11.071 ( -13.298 -12.559 0.322) 18.294 13.531 ( 9.785 14.056 -3.979) 17.583 13.796 ( 1.073 8.851 2.582) 9.282 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( 4.252 -3.346 5.076) 7.419 3.484 ( -4.401 -4.557 5.112) 8.141 4.057 ( 11.704 5.594 -12.064) 17.714 4.227 ( -5.681 2.202 -12.828) 14.201 4.708 ( 0.855 5.529 -11.685) 12.955 4.760 ( -3.558 4.843 -7.560) 9.657 5.449 ( 11.103 15.584 2.976) 19.365 5.605 ( -4.522 10.496 3.743) 12.026 6.252 ( 0.198 6.937 8.091) 10.659 6.271 ( -2.293 8.732 8.502) 12.401 6.972 ( 4.813 -2.793 2.599) 6.142 6.996 ( 1.653 -2.813 3.075) 4.484 9.581 ( 5.298 -15.578 -0.272) 16.457 9.744 ( -11.642 -18.863 -0.368) 22.169 10.691 ( 6.051 -7.159 0.183) 9.375 10.845 ( -9.980 -9.941 0.142) 14.087 13.687 ( 6.419 13.412 -1.857) 14.984 13.778 ( -2.922 11.587 0.417) 11.957 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( 0.349 0.349 4.645) 4.672 3.480 ( -4.238 -4.238 4.957) 7.777 3.992 ( 9.656 9.656 -11.821) 18.061 4.295 ( -0.221 -0.221 -12.989) 12.993 4.772 ( 0.024 0.024 -15.987) 15.987 4.836 ( 0.486 0.486 -4.918) 4.966 5.503 ( 14.519 14.519 5.201) 21.181 5.717 ( 5.015 5.015 6.030) 9.309 6.301 ( 1.573 1.573 8.612) 8.894 6.503 ( -1.900 -1.900 12.419) 12.706 6.824 ( 7.935 7.935 -2.133) 11.423 6.943 ( 1.974 1.974 1.148) 3.019 9.375 ( -5.582 -5.582 -0.426) 7.906 9.670 ( -15.832 -15.832 -0.654) 22.399 10.560 ( -1.000 -1.000 0.503) 1.501 10.846 ( -10.549 -10.549 0.171) 14.919 13.757 ( 9.440 9.440 -3.102) 13.706 13.920 ( 3.986 3.986 1.116) 5.747 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 2.171 -2.190 4.418) 5.388 3.402 ( -3.716 -3.862 4.750) 7.162 4.152 ( 6.922 4.179 -15.846) 17.789 4.257 ( -3.813 0.767 -16.101) 16.564 4.788 ( 1.743 2.980 -9.661) 10.259 4.825 ( -1.565 2.029 -6.252) 6.757 5.723 ( 7.566 12.700 5.456) 15.758 5.782 ( 1.005 8.237 5.805) 10.127 6.323 ( 1.856 0.959 11.678) 11.863 6.402 ( -6.029 1.969 12.156) 13.711 6.970 ( 4.969 3.047 -0.944) 5.905 6.995 ( 1.871 2.634 -0.381) 3.253 9.330 ( 1.138 -10.219 -0.867) 10.319 9.427 ( -9.027 -13.663 -0.940) 16.402 10.578 ( 2.941 -4.326 0.407) 5.247 10.674 ( -7.059 -7.528 0.223) 10.322 13.896 ( 5.033 8.319 -1.900) 9.907 13.952 ( -0.660 6.450 -0.437) 6.499 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( -0.101 -0.101 3.847) 3.849 3.341 ( -2.227 -2.227 4.020) 5.107 4.217 ( 2.616 2.616 -18.630) 18.994 4.253 ( -1.101 -1.101 -18.732) 18.796 4.829 ( 1.431 1.431 -6.727) 7.024 4.843 ( 0.033 0.033 -5.545) 5.546 5.915 ( 5.934 5.934 6.039) 10.339 5.916 ( 4.904 4.904 6.490) 9.498 6.313 ( -0.216 -0.216 13.964) 13.967 6.361 ( -4.291 -4.291 13.811) 15.085 7.047 ( 3.217 3.217 -1.986) 4.964 7.056 ( 2.271 2.271 -1.753) 3.658 9.201 ( -2.762 -2.762 -1.290) 4.114 9.233 ( -6.117 -6.117 -1.318) 8.750 10.531 ( -0.421 -0.421 0.417) 0.727 10.564 ( -3.811 -3.811 0.325) 5.400 14.009 ( 3.377 3.377 -1.678) 5.062 14.027 ( 1.457 1.457 -1.170) 2.370 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( -0.000 -0.000 24.065) 24.065 1.858 ( 0.000 0.000 24.065) 24.065 3.245 ( 0.000 0.000 52.228) 52.228 3.247 ( 0.000 0.000 -16.808) 16.808 3.247 ( 0.000 0.000 -16.808) 16.808 4.733 ( -0.000 -0.000 4.601) 4.601 4.733 ( 0.000 0.000 4.601) 4.601 5.126 ( 0.000 0.000 -35.540) 35.540 5.478 ( 0.000 0.000 -1.710) 1.710 5.478 ( 0.000 0.000 -1.710) 1.710 5.961 ( 0.000 0.000 -7.390) 7.390 8.502 ( -0.000 -0.000 5.384) 5.384 10.174 ( 0.000 -0.000 0.072) 0.072 10.310 ( -0.000 -0.000 0.237) 0.237 10.310 ( 0.000 0.000 0.237) 0.237 12.515 ( 0.000 0.000 -0.130) 0.130 12.515 ( -0.000 0.000 -0.130) 0.130 14.239 ( 0.000 0.000 0.464) 0.464 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 8.643 0.000 22.564) 24.163 2.012 ( 13.055 0.000 25.904) 29.008 3.262 ( 5.532 0.000 -9.201) 10.736 3.273 ( 2.684 0.000 -16.366) 16.585 3.391 ( 11.868 0.000 36.338) 38.227 4.707 ( -2.501 0.000 3.432) 4.246 4.719 ( -1.425 0.000 4.419) 4.644 5.078 ( -3.691 0.000 -32.104) 32.315 5.443 ( -3.643 0.000 -1.643) 3.996 5.512 ( 3.763 0.000 -3.183) 4.929 6.088 ( 11.553 0.000 -5.271) 12.699 8.266 ( -19.213 0.000 8.432) 20.982 10.178 ( 1.741 0.000 0.236) 1.756 10.345 ( 3.537 0.000 0.237) 3.545 10.648 ( 27.506 0.000 -5.543) 28.059 12.485 ( -3.049 0.000 -0.114) 3.052 12.489 ( -2.883 0.000 -0.059) 2.883 14.113 ( -12.168 0.000 1.984) 12.328 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 15.136 0.000 19.003) 24.294 2.263 ( 12.480 0.000 27.315) 30.031 3.348 ( 5.000 0.000 -15.107) 15.913 3.379 ( 5.216 0.000 -22.238) 22.841 3.775 ( 26.942 0.000 32.605) 42.296 4.666 ( -0.377 0.000 1.903) 1.940 4.678 ( -2.852 0.000 3.887) 4.821 5.020 ( -2.227 0.000 -25.169) 25.267 5.339 ( -7.105 0.000 -1.447) 7.251 5.617 ( 6.735 0.000 -5.615) 8.768 6.353 ( 15.171 0.000 -1.112) 15.212 7.910 ( -16.378 0.000 9.417) 18.893 10.233 ( 3.727 0.000 0.279) 3.738 10.445 ( 6.833 0.000 0.235) 6.837 11.178 ( 25.120 0.000 -10.039) 27.051 12.385 ( -8.536 0.000 -0.032) 8.536 12.398 ( -5.976 0.000 -0.069) 5.976 13.821 ( -16.653 0.000 4.595) 17.275 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 18.904 0.000 14.953) 24.104 2.524 ( 15.504 0.000 21.080) 26.167 3.462 ( 6.620 0.000 -13.182) 14.751 3.469 ( 4.626 0.000 -20.174) 20.698 4.229 ( 13.662 0.000 10.432) 17.190 4.610 ( -4.196 0.000 3.043) 5.183 4.765 ( 9.531 0.000 4.934) 10.733 5.016 ( 6.067 0.000 -12.039) 13.482 5.171 ( -10.181 0.000 -1.158) 10.247 5.765 ( 8.752 0.000 -7.430) 11.481 6.655 ( 15.826 0.000 1.520) 15.899 7.647 ( -11.113 0.000 8.125) 13.766 10.316 ( 4.807 0.000 0.278) 4.815 10.605 ( 9.665 0.000 0.233) 9.667 11.586 ( 17.439 0.000 -9.476) 19.848 12.147 ( -16.078 0.000 -0.330) 16.082 12.257 ( -8.645 0.000 -0.006) 8.645 13.513 ( -14.878 0.000 6.201) 16.118 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 19.868 0.000 11.099) 22.757 2.890 ( 20.223 0.000 11.263) 23.148 3.576 ( 6.841 0.000 -16.317) 17.693 3.597 ( 7.148 0.000 -10.700) 12.868 4.306 ( -2.078 0.000 -2.213) 3.036 4.519 ( -5.172 0.000 1.964) 5.533 4.756 ( -7.587 0.000 -11.559) 13.826 4.951 ( -12.526 0.000 -0.882) 12.557 5.414 ( 26.524 0.000 15.176) 30.558 5.957 ( 11.103 0.000 -7.178) 13.221 6.947 ( 14.025 0.000 2.298) 14.212 7.474 ( -6.906 0.000 6.601) 9.553 10.420 ( 6.024 0.000 0.108) 6.025 10.813 ( 11.852 0.000 0.228) 11.854 11.768 ( -17.173 0.000 0.190) 17.174 11.892 ( 9.835 0.000 -7.688) 12.483 12.067 ( -10.911 0.000 0.061) 10.911 13.244 ( -13.559 0.000 6.410) 14.998 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 21.124 0.000 1.310) 21.165 3.273 ( 19.070 0.000 7.991) 20.677 3.723 ( 5.408 0.000 -7.366) 9.138 3.735 ( 9.484 0.000 -10.220) 13.943 4.211 ( -7.141 0.000 -6.833) 9.883 4.419 ( -4.778 0.000 0.700) 4.829 4.555 ( -12.678 0.000 -9.429) 15.800 4.699 ( -13.218 0.000 -0.925) 13.251 5.850 ( 17.966 0.000 12.531) 21.904 6.165 ( 8.844 0.000 -1.899) 9.045 7.179 ( 9.743 0.000 2.732) 10.119 7.383 ( -2.533 0.000 5.003) 5.608 10.556 ( 8.409 0.000 -0.206) 8.411 11.056 ( 13.275 0.000 0.217) 13.277 11.380 ( -19.923 0.000 -0.320) 19.925 11.840 ( -12.621 0.000 0.120) 12.621 12.129 ( 12.885 0.000 -4.118) 13.527 12.975 ( -14.559 0.000 5.291) 15.490 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( 13.905 0.000 4.271) 14.546 3.652 ( 17.774 0.000 -5.956) 18.745 3.765 ( -2.532 0.000 -1.809) 3.112 3.880 ( -0.625 0.000 -4.807) 4.848 4.092 ( 0.811 0.000 -9.872) 9.905 4.289 ( -14.064 0.000 -6.225) 15.380 4.366 ( 0.565 0.000 -1.028) 1.173 4.469 ( -9.664 0.000 -1.612) 9.798 6.119 ( 10.311 0.000 7.365) 12.671 6.240 ( -1.570 0.000 3.784) 4.096 7.315 ( 4.448 0.000 3.352) 5.570 7.360 ( -0.772 0.000 3.735) 3.814 10.752 ( 12.135 0.000 -0.484) 12.144 11.027 ( -16.430 0.000 -0.538) 16.439 11.319 ( 13.873 0.000 0.198) 13.875 11.586 ( -13.640 0.000 0.166) 13.641 12.393 ( 14.537 0.000 -0.435) 14.543 12.684 ( -15.422 0.000 2.906) 15.693 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 6.490 6.490 24.821) 26.464 2.191 ( 15.223 15.223 23.011) 31.511 3.269 ( 2.828 2.828 -12.600) 13.219 3.315 ( 3.638 3.638 -17.541) 18.280 3.497 ( 10.537 10.537 35.253) 38.273 4.670 ( -2.333 -2.333 2.135) 3.931 4.732 ( 0.002 0.002 4.664) 4.664 5.015 ( -4.562 -4.562 -27.959) 28.694 5.505 ( 3.432 3.432 -5.026) 6.986 5.540 ( 3.272 3.272 -1.952) 5.022 6.144 ( 6.212 6.212 -4.216) 9.745 8.119 ( -13.155 -13.155 9.294) 20.796 10.102 ( -2.953 -2.953 1.601) 4.472 10.385 ( 2.983 2.983 -1.334) 4.425 10.945 ( 24.233 24.233 -7.639) 35.112 12.356 ( -8.184 -8.184 -0.015) 11.574 12.556 ( 1.337 1.337 -0.118) 1.894 14.006 ( -10.314 -10.314 3.057) 14.903 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 12.779 3.933 22.057) 25.794 2.485 ( 14.139 18.137 22.600) 32.244 3.350 ( 4.865 0.442 -17.504) 18.173 3.416 ( 5.815 4.313 -18.919) 20.257 3.822 ( 22.681 4.947 29.023) 37.165 4.649 ( 1.368 0.010 1.944) 2.377 4.712 ( -1.968 1.972 3.632) 4.577 4.944 ( -2.672 -5.450 -21.764) 22.595 5.496 ( -3.909 12.867 -3.336) 13.855 5.643 ( 6.348 2.707 -5.869) 9.059 6.334 ( 13.126 -1.515 -1.041) 13.255 7.845 ( -13.830 -6.306 9.249) 17.793 10.103 ( 2.550 -9.384 1.731) 9.877 10.461 ( 5.020 1.496 -1.513) 5.452 11.417 ( 22.816 20.278 -9.446) 31.953 12.171 ( -11.096 -13.033 0.082) 17.117 12.520 ( -5.492 3.157 -0.249) 6.340 13.764 ( -13.452 -5.301 4.948) 15.282 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 17.941 2.773 16.101) 24.266 2.752 ( 14.350 16.747 18.620) 28.863 3.456 ( 6.158 -0.103 -15.316) 16.508 3.522 ( 5.514 5.902 -16.636) 18.493 4.200 ( 11.231 -2.065 8.103) 14.002 4.646 ( -3.856 3.090 2.191) 5.405 4.777 ( 5.450 1.106 2.362) 6.042 4.960 ( 11.742 -2.831 -5.635) 13.328 5.366 ( -9.246 16.437 -3.045) 19.103 5.780 ( 8.064 1.543 -7.845) 11.356 6.621 ( 15.859 -3.404 1.431) 16.283 7.610 ( -10.463 -3.729 7.957) 13.664 10.180 ( 5.086 -12.009 1.414) 13.118 10.580 ( 7.329 -1.237 -1.321) 7.549 11.794 ( 15.637 17.430 -7.587) 24.615 11.925 ( -13.751 -15.262 -0.467) 20.549 12.341 ( -12.618 1.598 -0.493) 12.729 13.525 ( -11.114 1.519 5.992) 12.717 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 21.108 2.516 8.249) 22.802 3.047 ( 16.146 12.093 13.606) 24.333 3.588 ( 7.694 0.481 -11.176) 13.577 3.637 ( 6.502 6.114 -13.909) 16.527 4.265 ( -1.859 -2.895 -3.526) 4.926 4.557 ( -5.068 3.387 0.726) 6.139 4.722 ( -6.931 -1.305 -7.978) 10.648 5.151 ( -12.820 16.700 -2.924) 21.255 5.420 ( 26.882 1.138 14.663) 30.642 5.959 ( 10.394 0.229 -7.369) 12.743 6.918 ( 14.401 -2.901 2.309) 14.871 7.444 ( -6.763 -3.098 6.502) 9.880 10.292 ( 6.499 -12.444 0.932) 14.070 10.744 ( 9.614 -4.724 -1.032) 10.762 11.597 ( -18.204 -15.843 0.103) 24.133 12.027 ( -6.346 1.527 0.220) 6.531 12.120 ( 4.124 13.570 -6.423) 15.569 13.324 ( -10.357 7.688 5.804) 14.144 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 20.834 1.657 -0.028) 20.900 3.359 ( 15.680 6.545 9.381) 19.409 3.733 ( 5.712 0.875 -5.042) 7.670 3.782 ( 9.422 5.989 -10.341) 15.217 4.176 ( -6.873 -2.235 -8.147) 10.890 4.462 ( -4.581 4.258 0.494) 6.274 4.555 ( -9.680 1.527 -7.277) 12.206 4.885 ( -14.351 16.102 -2.419) 21.705 5.856 ( 17.687 0.729 11.841) 21.297 6.156 ( 8.575 -0.825 -2.258) 8.906 7.156 ( 9.930 -2.331 2.880) 10.599 7.355 ( -2.364 -2.821 4.971) 6.186 10.436 ( 8.647 -12.279 0.372) 15.023 10.949 ( 11.639 -8.038 -0.622) 14.158 11.237 ( -18.512 -14.152 -0.218) 23.303 11.753 ( -15.314 -7.891 0.598) 17.238 12.342 ( 12.692 18.742 -3.724) 22.940 13.109 ( -12.066 12.313 4.551) 17.830 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.617 ( 11.218 0.442 2.757) 11.560 3.643 ( 13.893 -0.301 -3.234) 14.267 3.783 ( 0.372 1.697 -1.577) 2.346 3.921 ( -4.069 3.374 -5.192) 7.409 4.081 ( 5.570 1.118 -9.013) 10.654 4.304 ( -12.402 2.699 -3.582) 13.188 4.473 ( 2.971 9.865 -3.453) 10.866 4.624 ( -11.783 14.443 -2.275) 18.778 6.117 ( 9.872 -0.107 6.865) 12.025 6.231 ( -1.335 -0.817 3.374) 3.720 7.294 ( 4.411 -2.201 3.531) 6.064 7.336 ( -0.580 -2.420 3.796) 4.539 10.633 ( 12.041 -12.288 -0.093) 17.204 10.902 ( -15.806 -12.828 -0.282) 20.358 11.192 ( 13.390 -10.120 -0.159) 16.785 11.463 ( -14.700 -10.222 0.317) 17.907 12.595 ( 13.605 17.894 -0.534) 22.484 12.860 ( -13.619 15.718 2.351) 20.930 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 11.005 11.005 18.847) 24.442 2.830 ( 15.200 15.200 20.281) 29.553 3.380 ( 3.002 3.002 -17.887) 18.384 3.562 ( 10.231 10.231 -16.459) 21.915 3.972 ( 10.718 10.718 20.557) 25.541 4.696 ( 5.881 5.881 4.385) 9.402 4.738 ( 0.361 0.361 3.943) 3.976 4.850 ( -3.910 -3.910 -19.810) 20.567 5.706 ( 5.800 5.800 -7.658) 11.222 5.732 ( 6.681 6.681 -2.275) 9.719 6.339 ( 4.131 4.131 -0.139) 5.844 7.688 ( -9.335 -9.335 8.569) 15.739 9.969 ( -3.869 -3.869 2.221) 5.904 10.502 ( 2.776 2.776 -1.869) 4.348 11.826 ( 20.447 20.447 -8.182) 30.051 11.896 ( -15.420 -15.420 0.221) 21.809 12.489 ( -6.753 -6.753 -0.744) 9.579 13.656 ( -5.054 -5.054 5.467) 8.998 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 16.744 9.248 12.562) 22.884 3.062 ( 10.079 12.711 15.145) 22.193 3.468 ( 6.015 1.821 -13.549) 14.935 3.747 ( 8.089 18.072 -11.122) 22.709 4.173 ( 7.380 -0.735 4.088) 8.469 4.704 ( -3.698 2.303 -1.701) 4.677 4.774 ( -1.834 -2.312 -6.759) 7.376 4.969 ( 20.490 5.366 7.596) 22.502 5.729 ( -6.102 19.388 -2.541) 20.484 5.825 ( 6.680 3.299 -8.614) 11.389 6.536 ( 14.898 -4.723 1.676) 15.719 7.508 ( -8.949 -6.640 7.445) 13.402 9.950 ( 1.463 -10.344 1.896) 10.617 10.570 ( 4.294 0.062 -1.575) 4.574 11.579 ( -17.390 -19.015 0.291) 25.769 12.143 ( 5.825 9.429 -1.259) 11.154 12.307 ( -4.678 1.596 -5.869) 7.673 13.579 ( -3.329 3.860 5.430) 7.448 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( 19.548 7.002 5.057) 21.371 3.252 ( 10.037 7.297 10.504) 16.258 3.605 ( 7.994 1.763 -6.894) 10.702 3.880 ( 5.978 18.536 -8.008) 21.058 4.230 ( -0.721 -0.102 -6.031) 6.075 4.627 ( -3.487 3.217 -3.332) 5.798 4.714 ( -4.604 0.225 -4.992) 6.795 5.395 ( 12.212 4.461 10.678) 16.824 5.591 ( 0.838 19.820 -0.076) 19.838 5.975 ( 8.717 1.867 -7.395) 11.583 6.839 ( 15.241 -5.124 2.579) 16.285 7.358 ( -6.316 -5.665 6.198) 10.507 10.012 ( 4.729 -14.806 1.318) 15.598 10.670 ( 6.185 -3.058 -1.231) 7.009 11.232 ( -18.421 -21.078 0.212) 27.994 11.906 ( -17.726 -10.636 1.242) 20.709 12.500 ( 13.192 21.121 -6.133) 25.646 13.505 ( -4.809 10.218 4.778) 12.262 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( 17.968 3.637 -2.418) 18.492 3.448 ( 10.119 2.076 7.312) 12.656 3.753 ( 6.247 1.555 1.490) 6.607 3.983 ( 4.925 11.815 -7.004) 14.591 4.169 ( -4.886 2.939 -11.437) 12.779 4.571 ( -6.101 6.079 0.273) 8.617 4.626 ( 0.169 6.895 -6.794) 9.681 5.243 ( -13.867 19.377 -0.896) 23.844 5.893 ( 15.955 3.867 9.381) 18.908 6.143 ( 7.688 -0.026 -3.014) 8.257 7.091 ( 10.419 -4.342 3.315) 11.765 7.277 ( -1.854 -5.102 4.855) 7.283 10.130 ( 7.637 -17.725 0.741) 19.314 10.811 ( 8.279 -6.365 -0.791) 10.472 10.882 ( -17.314 -21.372 0.000) 27.505 11.565 ( -17.156 -11.298 0.713) 20.555 12.745 ( 12.417 21.569 -3.371) 25.115 13.383 ( -7.984 14.779 3.492) 17.157 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.598 ( 8.420 -1.896 0.176) 8.633 3.635 ( 7.110 -1.147 -1.003) 7.271 3.822 ( 3.404 2.293 2.436) 4.773 3.971 ( -8.331 1.981 -6.342) 10.656 4.186 ( 9.181 8.448 -9.090) 15.437 4.393 ( -10.861 6.092 -4.059) 13.098 4.737 ( 9.805 17.473 -2.561) 20.198 4.971 ( -13.738 20.414 -1.465) 24.650 6.124 ( 8.461 1.222 5.531) 10.182 6.217 ( -0.716 -0.237 2.328) 2.447 7.233 ( 4.350 -4.084 3.948) 7.154 7.270 ( -0.071 -4.391 3.906) 5.878 10.311 ( 11.262 -19.700 0.304) 22.694 10.564 ( -14.964 -20.921 0.089) 25.722 11.005 ( 11.516 -8.992 -0.386) 14.616 11.257 ( -14.650 -10.771 0.206) 18.185 12.981 ( 11.974 20.586 -0.805) 23.829 13.201 ( -10.676 18.243 1.567) 21.196 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 14.138 14.138 7.099) 21.217 3.230 ( 6.080 6.080 8.976) 12.430 3.538 ( 5.488 5.488 -8.314) 11.373 4.145 ( 18.674 18.674 -5.041) 26.886 4.162 ( 0.413 0.413 0.881) 1.057 4.670 ( -4.907 -4.907 -15.301) 16.800 4.758 ( 0.641 0.641 1.902) 2.107 5.171 ( 15.077 15.077 12.592) 24.763 5.883 ( 3.347 3.347 -10.510) 11.527 6.046 ( 9.366 9.366 -2.205) 13.428 6.505 ( 4.704 4.704 3.425) 7.482 7.367 ( -7.556 -7.556 6.650) 12.587 9.805 ( -4.692 -4.692 1.655) 6.838 10.582 ( 1.236 1.236 -1.042) 2.035 11.198 ( -20.235 -20.235 0.322) 28.619 11.980 ( -15.440 -15.440 1.547) 21.890 12.584 ( 17.003 17.003 -7.173) 25.093 13.654 ( 3.305 3.305 4.753) 6.666 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( 15.789 10.089 0.387) 18.741 3.336 ( 5.541 2.428 6.112) 8.599 3.669 ( 7.666 4.934 0.138) 9.118 4.130 ( -2.146 2.164 -2.702) 4.073 4.384 ( 1.223 16.745 -9.916) 19.499 4.647 ( 6.079 -0.023 -8.935) 10.807 4.750 ( -1.322 3.907 1.059) 4.259 5.489 ( 14.279 6.602 12.555) 20.127 5.931 ( 1.931 9.524 -9.237) 13.407 6.107 ( 1.703 16.098 -1.530) 16.260 6.731 ( 15.059 -5.730 3.709) 16.533 7.235 ( -5.704 -6.768 5.711) 10.534 9.762 ( 0.005 -10.707 1.101) 10.763 10.621 ( 2.977 -1.996 -0.577) 3.630 10.810 ( -19.826 -22.255 0.235) 29.807 11.655 ( -17.491 -14.760 0.907) 22.904 12.886 ( 14.295 18.584 -5.079) 23.990 13.688 ( -0.029 8.219 3.883) 9.090 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 11.210 3.415 -3.185) 12.144 3.459 ( 8.094 0.077 2.574) 8.494 3.801 ( 4.835 3.183 8.765) 10.504 4.090 ( -1.931 1.417 -5.888) 6.356 4.314 ( -3.766 7.770 -15.469) 17.715 4.662 ( -5.496 3.912 -3.249) 7.488 4.873 ( 12.338 18.031 -0.182) 21.849 5.557 ( -6.441 11.773 3.168) 13.789 6.046 ( 9.016 11.958 3.121) 15.298 6.181 ( 4.978 5.391 -2.221) 7.667 6.992 ( 11.065 -5.826 3.878) 13.093 7.166 ( -1.180 -6.224 4.633) 7.848 9.801 ( 4.085 -15.725 0.543) 16.256 10.446 ( -17.623 -22.930 0.106) 28.920 10.702 ( 5.544 -5.202 -0.330) 7.610 11.328 ( -16.039 -13.000 0.468) 20.651 13.139 ( 12.113 18.880 -3.109) 22.646 13.647 ( -4.200 12.185 2.604) 13.149 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 5.575 -2.958 2.577) 6.817 3.599 ( 2.456 -2.375 -1.699) 3.816 3.870 ( 4.892 2.395 2.036) 5.815 4.005 ( -7.239 1.336 -6.379) 9.741 4.352 ( 7.378 8.353 -10.018) 14.986 4.521 ( -8.737 6.747 -4.907) 12.080 5.120 ( 12.947 21.050 0.146) 24.713 5.364 ( -12.054 19.048 0.518) 22.548 6.187 ( 5.263 6.019 3.771) 8.840 6.241 ( 0.153 3.228 1.335) 3.497 7.141 ( 4.386 -5.315 4.176) 8.057 7.172 ( 0.557 -5.575 3.896) 6.824 9.924 ( 8.795 -19.629 0.181) 21.510 10.142 ( -13.737 -22.098 0.058) 26.020 10.840 ( 8.935 -8.161 -0.153) 12.103 11.049 ( -12.764 -10.782 0.107) 16.709 13.355 ( 10.253 17.798 -1.089) 20.569 13.530 ( -7.776 15.450 0.890) 17.319 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 10.090 10.090 -4.824) 15.062 3.374 ( 1.921 1.921 4.498) 5.255 3.781 ( 5.749 5.749 9.156) 12.245 4.123 ( -1.042 -1.042 -5.666) 5.854 4.475 ( -4.344 -4.344 -17.694) 18.730 4.730 ( 2.751 2.751 -2.895) 4.849 4.936 ( 16.619 16.619 2.851) 23.675 5.635 ( 7.101 7.101 9.799) 14.030 6.068 ( 7.862 7.862 -8.211) 13.822 6.428 ( 10.029 10.029 -1.903) 14.311 6.667 ( 3.001 3.001 6.485) 7.751 7.113 ( -5.307 -5.307 5.083) 9.065 9.603 ( -5.795 -5.795 0.636) 8.220 10.391 ( -20.876 -20.876 0.077) 29.523 10.597 ( -0.336 -0.336 -0.032) 0.476 11.360 ( -15.445 -15.445 0.518) 21.848 13.209 ( 14.938 14.938 -3.988) 21.498 13.808 ( 4.024 4.024 2.927) 6.399 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( 2.973 -1.061 3.798) 4.939 3.497 ( 6.335 2.625 -5.780) 8.968 3.854 ( 1.833 1.769 9.495) 9.831 4.103 ( -2.163 -0.140 -6.764) 7.103 4.414 ( 0.444 3.936 -16.325) 16.798 4.726 ( -2.558 2.534 -3.291) 4.878 5.253 ( 15.032 19.601 2.632) 24.841 5.716 ( 0.937 6.091 4.688) 7.743 6.236 ( 8.142 8.270 -2.063) 11.788 6.433 ( -3.527 17.887 1.770) 18.317 6.870 ( 11.930 -6.743 3.989) 14.273 7.051 ( -0.839 -5.217 4.182) 6.738 9.538 ( -0.889 -11.391 0.139) 11.426 10.020 ( -17.285 -20.872 -0.142) 27.100 10.615 ( 2.348 -3.659 0.167) 4.351 11.077 ( -13.569 -12.788 0.232) 18.647 13.463 ( 11.541 14.680 -2.731) 18.872 13.840 ( -0.690 7.637 1.720) 7.859 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( 3.919 -3.557 3.480) 6.334 3.546 ( -1.220 -3.191 0.453) 3.446 3.904 ( 4.426 0.990 -2.693) 5.275 4.014 ( -6.164 -0.486 -8.188) 10.260 4.504 ( 7.265 7.416 -8.537) 13.441 4.640 ( -6.120 5.419 -4.744) 9.451 5.506 ( 11.090 18.323 2.455) 21.558 5.670 ( -5.646 12.723 2.613) 14.162 6.340 ( 2.774 7.933 1.817) 8.598 6.377 ( -2.023 11.642 2.808) 12.145 7.036 ( 4.827 -5.309 3.391) 7.937 7.065 ( 0.975 -5.096 3.356) 6.179 9.576 ( 5.040 -16.121 -0.195) 16.892 9.738 ( -11.700 -19.379 -0.270) 22.639 10.694 ( 5.964 -6.853 0.136) 9.086 10.848 ( -10.027 -9.892 0.109) 14.086 13.655 ( 8.391 13.260 -1.281) 15.744 13.785 ( -4.915 10.802 0.266) 11.870 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( -0.089 -0.089 3.535) 3.537 3.519 ( -0.635 -0.635 -1.557) 1.797 3.874 ( 1.026 1.026 0.471) 1.526 4.069 ( -3.404 -3.404 -9.420) 10.579 4.510 ( 6.244 6.244 -10.747) 13.910 4.752 ( -0.008 -0.008 -3.427) 3.427 5.591 ( 15.063 15.063 3.524) 21.592 5.818 ( 4.547 4.547 4.014) 7.580 6.388 ( 6.493 6.493 1.250) 9.267 6.702 ( -1.437 -1.437 7.535) 7.804 6.784 ( 8.031 8.031 -1.683) 11.481 6.988 ( -0.775 -0.775 2.799) 3.006 9.368 ( -6.097 -6.097 -0.301) 8.628 9.659 ( -16.203 -16.203 -0.463) 22.919 10.569 ( -0.956 -0.956 0.355) 1.398 10.849 ( -10.594 -10.594 0.120) 14.982 13.704 ( 10.354 10.354 -2.145) 14.798 13.939 ( 2.638 2.638 0.735) 3.803 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( 2.104 -2.810 3.280) 4.804 3.477 ( -3.146 -3.796 2.437) 5.499 3.913 ( 3.140 0.284 -7.794) 8.407 3.989 ( -4.401 -1.920 -10.671) 11.701 4.633 ( 5.869 5.749 -6.039) 10.197 4.722 ( -3.132 2.894 -4.102) 5.918 5.815 ( 7.671 13.750 3.707) 16.175 5.877 ( 0.816 9.315 3.744) 10.073 6.478 ( 3.863 4.979 4.487) 7.736 6.577 ( -6.656 6.048 5.660) 10.626 6.964 ( 5.908 -0.746 0.339) 5.964 7.004 ( 0.860 -0.594 1.106) 1.522 9.314 ( 0.887 -10.715 -0.615) 10.769 9.411 ( -9.143 -14.127 -0.667) 16.841 10.585 ( 2.772 -4.235 0.289) 5.070 10.678 ( -6.930 -7.447 0.157) 10.173 13.864 ( 6.231 8.384 -1.324) 10.529 13.944 ( -2.023 5.731 -0.322) 6.086 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( -0.341 -0.341 2.931) 2.971 3.412 ( -2.564 -2.564 2.890) 4.637 3.923 ( 0.906 0.906 -10.843) 10.918 3.950 ( -1.832 -1.832 -11.720) 12.003 4.719 ( 3.066 3.066 -4.348) 6.140 4.749 ( -0.054 -0.054 -3.792) 3.793 6.017 ( 6.147 6.147 4.131) 9.625 6.023 ( 4.934 4.934 4.192) 8.140 6.522 ( 1.156 1.156 7.281) 7.462 6.575 ( -3.821 -3.821 7.860) 9.538 7.010 ( 3.239 3.239 -1.622) 4.859 7.027 ( 1.434 1.434 -1.082) 2.298 9.178 ( -2.991 -2.991 -0.914) 4.327 9.210 ( -6.297 -6.297 -0.934) 8.954 10.538 ( -0.478 -0.478 0.294) 0.737 10.569 ( -3.715 -3.715 0.227) 5.259 13.980 ( 3.702 3.702 -1.176) 5.366 14.007 ( 0.892 0.892 -0.827) 1.508 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 3.044 ( -0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 -0.000) 0.000 4.470 ( -0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.779 ( -0.000 -0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.907 ( -0.000 -0.000 0.000) 0.000 8.554 ( 0.000 0.000 0.000) 0.000 10.175 ( -0.000 -0.000 0.000) 0.000 10.313 ( 0.000 -0.000 0.000) 0.000 10.313 ( 0.000 0.000 0.000) 0.000 12.513 ( 0.000 0.000 0.000) 0.000 12.513 ( 0.000 0.000 0.000) 0.000 14.243 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 678 (114/140) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 7.165 0.000 0.000) 7.165 2.325 ( 17.232 0.000 0.000) 17.232 3.033 ( -0.766 0.000 0.000) 0.766 3.076 ( 3.232 0.000 0.000) 3.232 4.104 ( 7.331 0.000 -0.000) 7.331 4.435 ( -2.942 0.000 0.000) 2.942 4.763 ( -1.616 0.000 0.000) 1.616 4.784 ( 0.402 0.000 0.000) 0.402 5.425 ( -3.566 0.000 0.000) 3.566 5.480 ( 2.426 0.000 0.000) 2.426 6.045 ( 12.838 0.000 0.000) 12.838 8.345 ( -17.684 0.000 0.000) 17.684 10.181 ( 1.751 0.000 0.000) 1.751 10.347 ( 3.537 0.000 0.000) 3.537 10.598 ( 23.968 0.000 0.000) 23.968 12.484 ( -3.032 0.000 0.000) 3.032 12.489 ( -2.837 0.000 0.000) 2.837 14.132 ( -10.902 0.000 0.000) 10.902 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 12.948 0.000 0.000) 12.948 2.659 ( 14.823 0.000 0.000) 14.823 3.037 ( 1.846 0.000 -0.000) 1.846 3.166 ( 5.997 0.000 0.000) 5.997 4.383 ( -2.185 0.000 -0.000) 2.185 4.393 ( 23.520 0.000 0.000) 23.520 4.717 ( -3.220 0.000 0.000) 3.220 4.784 ( -0.755 0.000 0.000) 0.755 5.324 ( -6.962 0.000 0.000) 6.962 5.555 ( 5.198 0.000 0.000) 5.198 6.342 ( 16.878 0.000 0.000) 16.878 8.000 ( -16.616 0.000 0.000) 16.616 10.236 ( 3.743 0.000 0.000) 3.743 10.447 ( 6.832 0.000 0.000) 6.832 11.082 ( 24.145 0.000 0.000) 24.145 12.384 ( -8.593 0.000 0.000) 8.593 12.397 ( -5.946 0.000 0.000) 5.946 13.866 ( -15.449 0.000 0.000) 15.449 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 16.704 0.000 0.000) 16.704 2.883 ( 9.611 0.000 0.000) 9.611 3.124 ( 7.430 0.000 -0.000) 7.430 3.301 ( 7.931 0.000 0.000) 7.931 4.345 ( -2.249 0.000 -0.000) 2.249 4.640 ( -4.708 0.000 0.000) 4.708 4.744 ( -3.334 0.000 0.000) 3.334 4.975 ( 34.324 0.000 0.000) 34.324 5.159 ( -10.005 0.000 0.000) 10.005 5.674 ( 7.070 0.000 0.000) 7.070 6.668 ( 16.606 0.000 0.000) 16.606 7.726 ( -11.825 0.000 0.000) 11.825 10.319 ( 4.761 0.000 0.000) 4.761 10.607 ( 9.663 0.000 0.000) 9.663 11.493 ( 18.416 0.000 0.000) 18.416 12.144 ( -16.335 0.000 0.000) 16.335 12.257 ( -8.610 0.000 0.000) 8.610 13.574 ( -14.358 0.000 0.000) 14.358 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 18.284 0.000 0.000) 18.284 3.074 ( 11.019 0.000 0.000) 11.019 3.322 ( 12.885 0.000 -0.000) 12.885 3.464 ( 8.732 0.000 0.000) 8.732 4.275 ( -5.415 0.000 0.000) 5.415 4.538 ( -5.770 0.000 0.000) 5.770 4.645 ( -6.995 0.000 0.000) 6.995 4.942 ( -12.416 0.000 0.000) 12.416 5.626 ( 31.030 0.000 -0.000) 31.030 5.829 ( 9.096 0.000 0.000) 9.096 6.969 ( 14.248 0.000 0.000) 14.248 7.539 ( -7.644 0.000 0.000) 7.644 10.421 ( 5.886 0.000 0.000) 5.886 10.815 ( 11.848 0.000 0.000) 11.848 11.778 ( -20.763 0.000 0.000) 20.763 11.807 ( 14.835 0.000 -0.000) 14.835 12.068 ( -10.877 0.000 0.000) 10.877 13.308 ( -13.772 0.000 0.000) 13.772 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.316 ( 13.912 0.000 0.000) 13.912 3.376 ( 17.177 0.000 0.000) 17.177 3.602 ( 15.559 0.000 -0.000) 15.559 3.626 ( 7.735 0.000 0.000) 7.735 4.129 ( -9.569 0.000 0.000) 9.569 4.426 ( -5.471 0.000 0.000) 5.471 4.473 ( -10.781 0.000 0.000) 10.781 4.690 ( -13.428 0.000 0.000) 13.428 6.018 ( 10.084 0.000 -0.000) 10.084 6.102 ( 17.147 0.000 0.000) 17.147 7.206 ( 10.084 0.000 0.000) 10.084 7.433 ( -3.342 0.000 0.000) 3.342 10.554 ( 8.234 0.000 0.000) 8.234 11.059 ( 13.268 0.000 0.000) 13.268 11.377 ( -20.111 0.000 0.000) 20.111 11.841 ( -12.593 0.000 0.000) 12.593 12.088 ( 14.809 0.000 0.000) 14.809 13.028 ( -15.470 0.000 0.000) 15.470 ======================= Grid point 688 (119/140) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.597 ( 14.744 0.000 0.000) 14.744 3.656 ( 10.474 0.000 -0.000) 10.474 3.734 ( 2.137 0.000 0.000) 2.137 3.832 ( -2.790 0.000 0.000) 2.790 3.984 ( 5.371 0.000 0.000) 5.371 4.234 ( -13.838 0.000 0.000) 13.838 4.356 ( -0.446 0.000 0.000) 0.446 4.452 ( -10.039 0.000 0.000) 10.039 6.196 ( 7.660 0.000 -0.000) 7.660 6.272 ( 1.158 0.000 0.000) 1.158 7.349 ( 4.697 0.000 0.000) 4.697 7.398 ( -1.160 0.000 0.000) 1.160 10.747 ( 12.037 0.000 0.000) 12.037 11.022 ( -16.472 0.000 0.000) 16.472 11.321 ( 13.860 0.000 0.000) 13.860 11.587 ( -13.620 0.000 0.000) 13.620 12.389 ( 16.436 0.000 0.000) 16.436 12.713 ( -16.958 0.000 0.000) 16.958 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 7.162 7.162 0.000) 10.129 2.475 ( 16.170 16.170 0.000) 22.868 3.046 ( 0.566 0.566 0.000) 0.800 3.086 ( 2.100 2.100 0.000) 2.970 4.161 ( 6.912 6.912 -0.000) 9.775 4.392 ( -3.510 -3.510 0.000) 4.965 4.763 ( -0.841 -0.841 0.000) 1.189 4.779 ( -0.004 -0.004 0.000) 0.005 5.455 ( 2.161 2.161 0.000) 3.056 5.520 ( 3.163 3.163 0.000) 4.474 6.107 ( 7.053 7.053 0.000) 9.974 8.207 ( -12.652 -12.652 0.000) 17.893 10.118 ( -2.576 -2.576 0.000) 3.643 10.372 ( 2.595 2.595 0.000) 3.670 10.875 ( 22.575 22.575 0.000) 31.926 12.356 ( -8.128 -8.128 0.000) 11.495 12.554 ( 1.299 1.299 0.000) 1.837 14.035 ( -9.379 -9.379 0.000) 13.264 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 10.515 5.427 0.000) 11.832 2.825 ( 16.924 17.285 0.000) 24.191 3.063 ( 2.166 2.659 -0.000) 3.429 3.166 ( 5.794 0.298 0.000) 5.802 4.332 ( -2.473 -4.016 -0.000) 4.717 4.426 ( 21.305 3.825 0.000) 21.646 4.726 ( -2.399 0.895 0.000) 2.561 4.780 ( -0.346 -0.236 0.000) 0.419 5.461 ( -3.007 11.725 0.000) 12.104 5.581 ( 4.010 2.992 0.000) 5.003 6.323 ( 14.670 -1.433 0.000) 14.740 7.934 ( -14.196 -6.461 0.000) 15.597 10.121 ( 2.449 -8.767 0.000) 9.103 10.446 ( 5.065 0.869 0.000) 5.139 11.327 ( 22.611 20.559 0.000) 30.560 12.172 ( -11.074 -12.956 0.000) 17.044 12.518 ( -5.589 3.006 0.000) 6.346 13.812 ( -12.567 -4.970 0.000) 13.514 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 13.961 2.244 0.000) 14.140 3.091 ( 11.479 20.107 0.000) 23.153 3.152 ( 7.297 2.972 -0.000) 7.879 3.300 ( 7.999 -0.008 0.000) 7.999 4.290 ( -2.374 -4.192 -0.000) 4.817 4.642 ( -3.701 -0.258 0.000) 3.710 4.747 ( -2.765 0.374 0.000) 2.791 4.993 ( 32.226 2.278 0.000) 32.307 5.338 ( -9.144 16.416 0.000) 18.791 5.684 ( 6.617 1.120 0.000) 6.711 6.633 ( 16.651 -3.463 0.000) 17.007 7.688 ( -11.145 -3.890 0.000) 11.805 10.195 ( 4.868 -11.445 0.000) 12.437 10.566 ( 7.456 -1.890 0.000) 7.692 11.717 ( 17.884 19.420 0.000) 26.400 11.923 ( -14.929 -15.999 0.000) 21.883 12.336 ( -12.745 1.222 0.000) 12.804 13.584 ( -10.855 1.323 0.000) 10.935 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 15.603 0.299 0.000) 15.606 3.308 ( 11.767 19.509 0.000) 22.783 3.340 ( 11.750 1.833 -0.000) 11.892 3.471 ( 9.730 0.842 0.000) 9.766 4.221 ( -5.133 -3.969 0.000) 6.488 4.553 ( -5.082 1.325 0.000) 5.252 4.657 ( -6.513 1.314 0.000) 6.644 5.125 ( -12.636 16.741 0.000) 20.975 5.620 ( 30.316 -0.395 -0.000) 30.319 5.834 ( 8.849 0.604 0.000) 8.869 6.940 ( 14.712 -2.865 0.000) 14.988 7.508 ( -7.475 -3.199 0.000) 8.130 10.301 ( 6.210 -11.958 0.000) 13.474 10.733 ( 9.802 -5.344 0.000) 11.164 11.598 ( -18.432 -15.888 0.000) 24.335 12.027 ( 14.765 19.229 0.000) 24.244 12.058 ( -15.394 -3.158 -0.000) 15.714 13.382 ( -10.718 7.174 0.000) 12.898 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( 15.487 -0.127 0.000) 15.487 3.546 ( 12.312 14.805 -0.000) 19.255 3.565 ( 10.238 -1.763 0.000) 10.388 3.688 ( 13.292 4.237 0.000) 13.951 4.086 ( -8.858 -3.032 0.000) 9.363 4.462 ( -3.841 3.726 0.000) 5.351 4.495 ( -10.334 2.228 0.000) 10.571 4.864 ( -14.135 16.054 0.000) 21.389 6.017 ( 9.752 0.059 -0.000) 9.752 6.088 ( 17.003 -1.280 0.000) 17.051 7.185 ( 10.337 -2.152 0.000) 10.559 7.405 ( -3.135 -2.860 0.000) 4.244 10.439 ( 8.355 -11.871 0.000) 14.517 10.943 ( 11.920 -8.511 0.000) 14.647 11.235 ( -18.665 -14.032 0.000) 23.351 11.759 ( -15.442 -7.647 0.000) 17.232 12.304 ( 14.418 18.992 0.000) 23.845 13.155 ( -12.973 11.730 0.000) 17.489 ======================= Grid point 714 (125/140) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.581 ( 13.608 -1.071 0.000) 13.650 3.705 ( 3.279 -2.200 -0.000) 3.949 3.738 ( 6.402 7.146 0.000) 9.594 3.868 ( -8.361 2.166 0.000) 8.636 3.990 ( 12.650 2.094 0.000) 12.822 4.263 ( -13.553 3.033 0.000) 13.889 4.444 ( 3.307 9.243 0.000) 9.817 4.602 ( -12.109 14.410 0.000) 18.822 6.189 ( 7.309 -0.662 -0.000) 7.339 6.259 ( 1.343 -1.232 0.000) 1.823 7.329 ( 4.623 -1.991 0.000) 5.033 7.375 ( -0.891 -2.360 0.000) 2.522 10.632 ( 11.855 -11.967 0.000) 16.845 10.899 ( -15.808 -12.596 0.000) 20.213 11.190 ( 13.692 -10.379 0.000) 17.181 11.466 ( -14.891 -10.194 0.000) 18.046 12.590 ( 15.224 17.780 0.000) 23.407 12.884 ( -14.982 15.286 0.000) 21.404 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 7.959 7.959 0.000) 11.256 3.135 ( 4.654 4.654 -0.000) 6.582 3.195 ( 3.396 3.396 -0.000) 4.802 3.236 ( 21.863 21.863 0.000) 30.920 4.266 ( -2.594 -2.594 -0.000) 3.669 4.550 ( 7.679 7.679 0.000) 10.860 4.767 ( 5.683 5.683 0.000) 8.037 4.778 ( -0.011 -0.011 0.000) 0.016 5.620 ( 4.921 4.921 0.000) 6.959 5.709 ( 6.647 6.647 0.000) 9.400 6.336 ( 5.004 5.004 0.000) 7.077 7.772 ( -9.771 -9.771 0.000) 13.818 9.992 ( -3.894 -3.894 0.000) 5.507 10.483 ( 2.860 2.860 0.000) 4.045 11.746 ( 21.416 21.416 0.000) 30.287 11.898 ( -15.364 -15.364 0.000) 21.727 12.481 ( -7.145 -7.145 0.000) 10.105 13.710 ( -4.858 -4.858 0.000) 6.870 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 11.763 5.900 0.000) 13.160 3.240 ( 6.412 6.005 -0.000) 8.785 3.311 ( 8.472 1.647 -0.000) 8.631 3.579 ( 13.339 28.277 0.000) 31.265 4.223 ( -2.322 -2.589 -0.000) 3.478 4.604 ( -1.069 -3.947 0.000) 4.089 4.763 ( -1.860 1.166 0.000) 2.195 5.088 ( 25.754 8.286 0.000) 27.054 5.690 ( -5.434 11.493 0.000) 12.713 5.732 ( 4.835 10.441 0.000) 11.506 6.551 ( 15.614 -4.253 0.000) 16.183 7.581 ( -9.533 -6.967 0.000) 11.808 9.969 ( 1.195 -10.330 0.000) 10.399 10.554 ( 4.475 0.272 0.000) 4.483 11.582 ( -17.393 -18.988 0.000) 25.750 12.125 ( 17.780 21.344 0.000) 27.779 12.254 ( -15.578 -9.539 -0.000) 18.266 13.633 ( -3.485 3.545 0.000) 4.971 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( 14.162 3.931 0.000) 14.697 3.381 ( 7.929 1.735 0.000) 8.117 3.517 ( 12.753 4.842 -0.000) 13.641 3.774 ( 7.576 27.074 0.000) 28.114 4.160 ( -4.490 -2.293 0.000) 5.042 4.570 ( -1.603 -0.041 0.000) 1.604 4.697 ( -5.126 2.797 0.000) 5.839 5.497 ( -12.516 19.245 -0.000) 22.957 5.628 ( 27.502 1.877 -0.000) 27.566 5.869 ( 8.097 4.206 0.000) 9.125 6.864 ( 15.657 -4.780 0.000) 16.370 7.419 ( -6.944 -5.871 0.000) 9.093 10.025 ( 4.412 -14.815 0.000) 15.458 10.657 ( 6.367 -2.795 0.000) 6.954 11.234 ( -18.503 -21.017 0.000) 28.002 11.920 ( -18.275 -10.832 0.000) 21.243 12.437 ( 14.917 21.775 0.000) 26.394 13.553 ( -5.296 9.722 0.000) 11.071 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( 14.099 1.811 0.000) 14.215 3.536 ( 7.824 -1.559 0.000) 7.978 3.789 ( 15.097 6.632 0.000) 16.490 3.876 ( 2.759 16.950 -0.000) 17.174 4.046 ( -7.270 -1.115 0.000) 7.355 4.548 ( -6.267 3.941 0.000) 7.403 4.590 ( 0.462 9.625 0.000) 9.636 5.234 ( -14.359 20.709 0.000) 25.200 6.033 ( 8.585 2.206 -0.000) 8.864 6.064 ( 16.310 -0.719 0.000) 16.326 7.125 ( 10.911 -3.991 0.000) 11.618 7.326 ( -2.532 -5.198 0.000) 5.782 10.138 ( 7.358 -17.725 0.000) 19.192 10.803 ( 8.822 -6.054 0.000) 10.699 10.882 ( -17.684 -21.394 0.000) 27.756 11.572 ( -17.393 -11.375 0.000) 20.782 12.711 ( 13.794 21.698 0.000) 25.712 13.418 ( -8.829 14.277 0.000) 16.787 ======================= Grid point 740 (130/140) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.562 ( 10.960 -0.872 0.000) 10.995 3.656 ( 2.890 -2.945 0.000) 4.126 3.877 ( -1.876 6.068 0.000) 6.351 3.899 ( -6.254 1.492 0.000) 6.429 4.082 ( 14.797 6.799 -0.000) 16.284 4.348 ( -12.474 5.588 0.000) 13.669 4.715 ( 10.378 18.572 0.000) 21.275 4.957 ( -14.000 21.185 0.000) 25.393 6.181 ( 6.164 0.332 -0.000) 6.173 6.234 ( 1.865 -0.901 0.000) 2.071 7.273 ( 4.431 -3.792 0.000) 5.832 7.309 ( -0.190 -4.356 0.000) 4.360 10.314 ( 11.081 -19.642 0.000) 22.552 10.565 ( -14.914 -20.820 0.000) 25.610 11.001 ( 11.829 -8.955 0.000) 14.836 11.259 ( -14.947 -10.854 0.000) 18.472 12.972 ( 13.287 20.423 0.000) 24.365 13.217 ( -11.825 17.860 0.000) 21.420 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 9.546 9.546 0.000) 13.500 3.328 ( 3.170 3.170 0.000) 4.484 3.428 ( 10.469 10.469 -0.000) 14.805 4.086 ( 21.646 21.646 0.000) 30.612 4.180 ( -2.285 -2.285 -0.000) 3.231 4.508 ( -4.674 -4.674 0.000) 6.610 4.778 ( 0.134 0.134 0.000) 0.190 5.331 ( 17.096 17.096 -0.000) 24.178 5.746 ( 1.355 1.355 0.000) 1.916 6.023 ( 9.436 9.436 0.000) 13.345 6.538 ( 5.653 5.653 0.000) 7.995 7.433 ( -7.992 -7.992 0.000) 11.303 9.822 ( -4.930 -4.930 0.000) 6.973 10.571 ( 1.533 1.533 0.000) 2.168 11.202 ( -20.249 -20.249 0.000) 28.637 11.998 ( -16.126 -16.126 0.000) 22.805 12.510 ( 18.429 18.429 0.000) 26.063 13.701 ( 2.933 2.933 0.000) 4.148 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 11.545 6.649 0.000) 13.323 3.401 ( 4.561 0.714 0.000) 4.617 3.669 ( 14.023 10.550 0.000) 17.548 4.122 ( -3.933 -2.051 -0.000) 4.436 4.244 ( -4.998 16.175 0.000) 16.929 4.571 ( 10.798 3.348 0.000) 11.305 4.765 ( -0.875 4.734 0.000) 4.814 5.720 ( 21.608 8.259 -0.000) 23.133 5.729 ( -4.000 4.514 0.000) 6.031 6.092 ( 1.367 18.314 0.000) 18.365 6.768 ( 15.074 -4.672 0.000) 15.781 7.291 ( -6.198 -7.048 0.000) 9.385 9.773 ( -0.309 -10.905 0.000) 10.910 10.615 ( 3.160 -1.635 0.000) 3.558 10.812 ( -19.899 -22.294 0.000) 29.883 11.665 ( -17.768 -14.980 0.000) 23.240 12.835 ( 15.344 19.133 0.000) 24.526 13.727 ( -0.573 7.760 0.000) 7.781 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.363 ( 11.106 3.222 0.000) 11.564 3.501 ( 5.572 -2.042 0.000) 5.934 3.948 ( 13.312 9.160 0.000) 16.159 4.032 ( -3.992 -0.143 -0.000) 3.995 4.096 ( -8.577 4.621 -0.000) 9.743 4.626 ( -5.353 3.999 0.000) 6.682 4.878 ( 11.963 19.722 0.000) 23.066 5.588 ( -9.981 14.078 -0.000) 17.257 6.084 ( 14.447 3.437 -0.000) 14.851 6.146 ( 4.127 10.985 0.000) 11.735 7.033 ( 11.355 -5.474 0.000) 12.606 7.212 ( -1.744 -6.365 0.000) 6.600 9.807 ( 3.831 -15.902 0.000) 16.357 10.447 ( -17.682 -23.004 0.000) 29.014 10.699 ( 5.641 -4.880 0.000) 7.459 11.333 ( -16.247 -13.145 0.000) 20.899 13.108 ( 13.161 19.033 0.000) 23.140 13.673 ( -4.990 11.736 0.000) 12.752 ======================= Grid point 766 (134/140) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.548 ( 7.277 -0.640 0.000) 7.305 3.594 ( 2.789 -3.457 0.000) 4.442 3.921 ( -3.447 0.442 -0.000) 3.476 3.947 ( -5.890 1.086 0.000) 5.990 4.236 ( 13.514 8.903 -0.000) 16.183 4.469 ( -10.407 6.666 0.000) 12.359 5.123 ( 12.979 22.379 0.000) 25.870 5.369 ( -12.369 20.225 0.000) 23.708 6.227 ( 3.487 5.233 -0.000) 6.289 6.246 ( 2.659 2.706 0.000) 3.794 7.185 ( 4.273 -5.290 0.000) 6.801 7.212 ( 0.590 -5.640 0.000) 5.671 9.926 ( 8.668 -19.783 0.000) 21.599 10.142 ( -13.722 -22.211 0.000) 26.108 10.839 ( 9.044 -7.998 0.000) 12.073 11.050 ( -12.931 -10.805 0.000) 16.851 13.344 ( 11.319 17.664 0.000) 20.980 13.539 ( -8.765 15.111 0.000) 17.469 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( 7.866 7.866 0.000) 11.125 3.420 ( 1.469 1.469 0.000) 2.077 3.903 ( 13.170 13.170 0.000) 18.625 4.072 ( -3.120 -3.120 -0.000) 4.413 4.263 ( -7.860 -7.860 0.000) 11.115 4.700 ( 3.030 3.030 0.000) 4.286 4.966 ( 16.507 16.507 0.000) 23.345 5.769 ( 0.773 0.773 -0.000) 1.094 5.945 ( 14.217 14.217 0.000) 20.106 6.408 ( 10.109 10.109 0.000) 14.296 6.732 ( 3.624 3.624 0.000) 5.126 7.164 ( -5.651 -5.651 0.000) 7.992 9.610 ( -6.067 -6.067 0.000) 8.580 10.391 ( -20.991 -20.991 0.000) 29.685 10.597 ( -0.139 -0.139 0.000) 0.196 11.365 ( -15.632 -15.632 0.000) 22.108 13.169 ( 15.549 15.549 0.000) 21.989 13.837 ( 3.468 3.468 0.000) 4.905 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( 6.987 3.536 0.000) 7.831 3.462 ( 2.898 -1.784 0.000) 3.403 3.986 ( -4.259 -2.347 -0.000) 4.862 4.080 ( -9.859 -4.993 0.000) 11.052 4.175 ( 13.230 11.602 -0.000) 17.597 4.692 ( -3.039 2.566 0.000) 3.977 5.280 ( 14.935 20.342 0.000) 25.236 5.765 ( -1.488 5.843 -0.000) 6.030 6.208 ( 11.439 9.081 0.000) 14.605 6.446 ( -2.280 18.046 0.000) 18.189 6.915 ( 11.170 -6.776 0.000) 13.065 7.094 ( -1.327 -5.510 0.000) 5.668 9.540 ( -1.123 -11.627 0.000) 11.681 10.018 ( -17.388 -21.038 0.000) 27.294 10.617 ( 2.374 -3.473 0.000) 4.207 11.079 ( -13.679 -12.885 0.000) 18.792 13.436 ( 12.256 14.927 0.000) 19.314 13.857 ( -1.396 7.150 0.000) 7.285 ======================= Grid point 792 (137/140) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.524 ( 2.888 -3.734 0.000) 4.721 3.532 ( 2.806 -1.238 0.000) 3.067 3.909 ( -2.732 -1.605 -0.000) 3.169 3.925 ( -5.036 -2.929 0.000) 5.826 4.413 ( 11.070 9.111 0.000) 14.337 4.592 ( -7.315 5.753 0.000) 9.307 5.531 ( 10.999 19.243 0.000) 22.165 5.696 ( -6.000 13.585 -0.000) 14.851 6.353 ( 3.944 8.181 0.000) 9.082 6.400 ( -2.026 12.268 0.000) 12.435 7.073 ( 4.622 -6.134 0.000) 7.681 7.100 ( 0.850 -5.559 0.000) 5.624 9.574 ( 4.930 -16.346 0.000) 17.073 9.735 ( -11.723 -19.588 0.000) 22.828 10.695 ( 5.930 -6.730 0.000) 8.970 10.849 ( -10.046 -9.877 0.000) 14.088 13.642 ( 9.194 13.192 0.000) 16.080 13.787 ( -5.721 10.482 0.000) 11.941 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -0.277 -0.277 0.000) 0.392 3.487 ( 2.025 2.025 0.000) 2.864 3.928 ( -3.399 -3.399 -0.000) 4.807 3.953 ( -6.873 -6.873 0.000) 9.720 4.394 ( 10.660 10.660 -0.000) 15.075 4.716 ( -0.184 -0.184 0.000) 0.260 5.627 ( 15.276 15.276 0.000) 21.603 5.859 ( 4.207 4.207 -0.000) 5.949 6.392 ( 8.585 8.585 0.000) 12.141 6.767 ( 8.062 8.062 -0.000) 11.401 6.777 ( -1.439 -1.439 0.000) 2.034 7.020 ( -1.678 -1.678 0.000) 2.373 9.365 ( -6.312 -6.312 0.000) 8.926 9.654 ( -16.357 -16.357 0.000) 23.132 10.572 ( -0.937 -0.937 0.000) 1.325 10.850 ( -10.613 -10.613 0.000) 15.009 13.682 ( 10.724 10.724 0.000) 15.166 13.946 ( 2.094 2.094 0.000) 2.962 ======================= Grid point 818 (139/140) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( 1.866 -3.015 0.000) 3.545 3.495 ( -1.341 -2.641 0.000) 2.962 3.860 ( -2.093 -3.160 -0.000) 3.790 3.868 ( -2.333 -2.370 0.000) 3.325 4.572 ( 7.517 7.006 0.000) 10.276 4.680 ( -3.714 3.213 0.000) 4.911 5.853 ( 7.689 14.146 0.000) 16.100 5.915 ( 0.779 9.701 -0.000) 9.732 6.516 ( 5.013 6.972 0.000) 8.587 6.628 ( -6.988 8.439 0.000) 10.957 6.971 ( 6.200 -3.093 0.000) 6.929 7.019 ( 0.248 -2.203 0.000) 2.217 9.308 ( 0.783 -10.920 0.000) 10.948 9.404 ( -9.192 -14.319 0.000) 17.015 10.588 ( 2.702 -4.199 0.000) 4.993 10.680 ( -6.875 -7.415 0.000) 10.112 13.850 ( 6.720 8.408 0.000) 10.764 13.940 ( -2.577 5.437 0.000) 6.017 ======================= Grid point 844 (140/140) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.420 ( -0.448 -0.448 0.000) 0.634 3.441 ( -2.393 -2.393 0.000) 3.384 3.821 ( -0.717 -0.717 0.000) 1.013 3.829 ( -1.414 -1.414 0.000) 2.000 4.675 ( 3.639 3.639 0.000) 5.147 4.711 ( -0.081 -0.081 0.000) 0.114 6.059 ( 6.242 6.242 0.000) 8.828 6.065 ( 5.018 5.018 0.000) 7.097 6.591 ( 2.092 2.092 0.000) 2.958 6.652 ( -3.722 -3.722 0.000) 5.264 6.993 ( 3.240 3.240 -0.000) 4.583 7.017 ( 0.710 0.710 0.000) 1.004 9.169 ( -3.085 -3.085 0.000) 4.363 9.201 ( -6.371 -6.371 0.000) 9.011 10.541 ( -0.503 -0.503 0.000) 0.711 10.572 ( -3.675 -3.675 0.000) 5.198 13.968 ( 3.834 3.834 0.000) 5.423 13.999 ( 0.661 0.661 0.000) 0.935 =================== 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 3/24336 10.0 2032.075 2032.075 2436.171 -0.000 -0.000 0.000 3/24336 20.0 569.017 569.017 618.400 -0.000 -0.000 0.000 3/24336 30.0 160.861 160.861 148.888 -0.000 -0.000 0.000 3/24336 40.0 75.926 75.926 63.544 -0.000 -0.000 0.000 3/24336 50.0 48.122 48.122 38.906 -0.000 -0.000 0.000 3/24336 60.0 35.409 35.409 28.494 -0.000 -0.000 0.000 3/24336 70.0 28.170 28.170 22.748 -0.000 -0.000 0.000 3/24336 80.0 23.435 23.435 19.003 -0.000 -0.000 0.000 3/24336 90.0 20.067 20.067 16.317 -0.000 -0.000 0.000 3/24336 100.0 17.545 17.545 14.283 -0.000 -0.000 0.000 3/24336 110.0 15.588 15.588 12.689 -0.000 -0.000 0.000 3/24336 120.0 14.030 14.030 11.407 -0.000 0.000 0.000 3/24336 130.0 12.762 12.762 10.356 -0.000 0.000 0.000 3/24336 140.0 11.713 11.713 9.482 0.000 0.000 0.000 3/24336 150.0 10.832 10.832 8.743 0.000 0.000 0.000 3/24336 160.0 10.080 10.080 8.112 0.000 0.000 0.000 3/24336 170.0 9.433 9.433 7.567 0.000 0.000 0.000 3/24336 180.0 8.868 8.868 7.092 0.000 0.000 0.000 3/24336 190.0 8.372 8.372 6.674 0.000 0.000 0.000 3/24336 200.0 7.931 7.931 6.303 0.000 0.000 0.000 3/24336 210.0 7.538 7.538 5.973 0.000 0.000 0.000 3/24336 220.0 7.184 7.184 5.676 0.000 0.000 0.000 3/24336 230.0 6.864 6.864 5.408 0.000 0.000 0.000 3/24336 240.0 6.573 6.573 5.165 0.000 0.000 0.000 3/24336 250.0 6.306 6.306 4.944 0.000 0.000 0.000 3/24336 260.0 6.062 6.062 4.741 0.000 0.000 0.000 3/24336 270.0 5.836 5.836 4.554 0.000 0.000 0.000 3/24336 280.0 5.628 5.628 4.382 0.000 0.000 0.000 3/24336 290.0 5.434 5.434 4.223 0.000 0.000 0.000 3/24336 300.0 5.254 5.254 4.075 0.000 0.000 0.000 3/24336 310.0 5.086 5.086 3.938 0.000 0.000 0.000 3/24336 320.0 4.929 4.929 3.809 0.000 0.000 0.000 3/24336 330.0 4.781 4.781 3.689 0.000 0.000 0.000 3/24336 340.0 4.642 4.642 3.577 0.000 0.000 0.000 3/24336 350.0 4.511 4.511 3.471 0.000 0.000 0.000 3/24336 360.0 4.388 4.388 3.371 0.000 0.000 0.000 3/24336 370.0 4.271 4.271 3.277 0.000 0.000 0.000 3/24336 380.0 4.161 4.161 3.189 0.000 0.000 0.000 3/24336 390.0 4.056 4.056 3.105 0.000 0.000 0.000 3/24336 400.0 3.956 3.956 3.025 0.000 0.000 0.000 3/24336 410.0 3.862 3.862 2.950 0.000 0.000 0.000 3/24336 420.0 3.772 3.772 2.878 0.000 0.000 0.000 3/24336 430.0 3.686 3.686 2.809 0.000 0.000 0.000 3/24336 440.0 3.604 3.604 2.744 0.000 0.000 0.000 3/24336 450.0 3.525 3.525 2.682 0.000 0.000 0.000 3/24336 460.0 3.450 3.450 2.623 0.000 0.000 0.000 3/24336 470.0 3.378 3.378 2.566 0.000 0.000 0.000 3/24336 480.0 3.309 3.309 2.512 0.000 0.000 0.000 3/24336 490.0 3.243 3.243 2.460 0.000 0.000 0.000 3/24336 500.0 3.179 3.179 2.410 0.000 0.000 0.000 3/24336 510.0 3.118 3.118 2.362 0.000 0.000 0.000 3/24336 520.0 3.060 3.060 2.316 0.000 0.000 0.000 3/24336 530.0 3.003 3.003 2.272 0.000 0.000 0.000 3/24336 540.0 2.949 2.949 2.229 0.000 0.000 0.000 3/24336 550.0 2.896 2.896 2.188 0.000 0.000 0.000 3/24336 560.0 2.845 2.845 2.149 0.000 0.000 0.000 3/24336 570.0 2.796 2.796 2.111 0.000 0.000 0.000 3/24336 580.0 2.749 2.749 2.074 0.000 0.000 0.000 3/24336 590.0 2.704 2.704 2.038 0.000 0.000 0.000 3/24336 600.0 2.659 2.659 2.004 0.000 0.000 0.000 3/24336 610.0 2.617 2.617 1.971 0.000 0.000 0.000 3/24336 620.0 2.575 2.575 1.939 0.000 0.000 0.000 3/24336 630.0 2.535 2.535 1.908 0.000 0.000 0.000 3/24336 640.0 2.496 2.496 1.878 0.000 0.000 0.000 3/24336 650.0 2.459 2.459 1.849 0.000 0.000 0.000 3/24336 660.0 2.422 2.422 1.821 0.000 0.000 0.000 3/24336 670.0 2.387 2.387 1.793 0.000 0.000 0.000 3/24336 680.0 2.352 2.352 1.767 0.000 0.000 0.000 3/24336 690.0 2.319 2.319 1.741 0.000 0.000 0.000 3/24336 700.0 2.286 2.286 1.716 0.000 0.000 0.000 3/24336 710.0 2.255 2.255 1.692 0.000 0.000 0.000 3/24336 720.0 2.224 2.224 1.668 0.000 0.000 0.000 3/24336 730.0 2.194 2.194 1.645 0.000 0.000 0.000 3/24336 740.0 2.165 2.165 1.623 0.000 0.000 0.000 3/24336 750.0 2.137 2.137 1.601 0.000 0.000 0.000 3/24336 760.0 2.109 2.109 1.580 0.000 0.000 0.000 3/24336 770.0 2.082 2.082 1.560 0.000 0.000 0.000 3/24336 780.0 2.056 2.056 1.539 0.000 0.000 0.000 3/24336 790.0 2.030 2.030 1.520 0.000 0.000 0.000 3/24336 800.0 2.005 2.005 1.501 0.000 0.000 0.000 3/24336 810.0 1.981 1.981 1.482 0.000 0.000 0.000 3/24336 820.0 1.957 1.957 1.464 0.000 0.000 0.000 3/24336 830.0 1.934 1.934 1.446 0.000 0.000 0.000 3/24336 840.0 1.911 1.911 1.429 0.000 0.000 0.000 3/24336 850.0 1.889 1.889 1.412 0.000 0.000 0.000 3/24336 860.0 1.868 1.868 1.396 0.000 0.000 0.000 3/24336 870.0 1.846 1.846 1.380 0.000 0.000 0.000 3/24336 880.0 1.826 1.826 1.364 0.000 0.000 0.000 3/24336 890.0 1.806 1.806 1.349 0.000 0.000 0.000 3/24336 900.0 1.786 1.786 1.334 0.000 0.000 0.000 3/24336 910.0 1.767 1.767 1.319 0.000 0.000 0.000 3/24336 920.0 1.748 1.748 1.305 0.000 0.000 0.000 3/24336 930.0 1.729 1.729 1.291 0.000 0.000 0.000 3/24336 940.0 1.711 1.711 1.277 0.000 0.000 0.000 3/24336 950.0 1.693 1.693 1.263 0.000 0.000 0.000 3/24336 960.0 1.676 1.676 1.250 0.000 0.000 0.000 3/24336 970.0 1.659 1.659 1.237 0.000 0.000 0.000 3/24336 980.0 1.642 1.642 1.225 0.000 0.000 0.000 3/24336 990.0 1.626 1.626 1.212 0.000 0.000 0.000 3/24336 1000.0 1.610 1.610 1.200 0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13138.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:54:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|