----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:24:19]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.032787744999999 2.032787744999999 6.453400270000000 b 2.032787744999999 -2.032787744999999 6.453400270000000 c 2.032787744999999 2.032787744999999 -6.453400270000000 Atomic positions (fractional): *1 N 0.25000000000000 0.75000000000000 0.50000000000000 14.007 2 N 0.75000000000000 0.25000000000000 0.50000000000000 14.007 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 Th 0.33815850161009 0.33815850161009 0.00000000000000 232.038 5 Th 0.66184149838991 0.66184149838991 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.065575489999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065575489999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906800540000001 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 1 2 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 2 3 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 1 4 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 2 *5 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 *7 Th 0.00000000000000 0.00000000000000 0.33815850161009 232.038 > 4 8 Th 0.50000000000000 0.50000000000000 0.16184149838990 232.038 > 5 9 Th 0.50000000000000 0.50000000000000 0.83815850161009 232.038 > 4 10 Th 0.00000000000000 0.00000000000000 0.66184149838991 232.038 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.196726469999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.196726469999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906800540000001 Atomic positions (fractional): *1 N 0.16666666666667 0.00000000000000 0.25000000000000 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.25000000000000 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.25000000000000 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.25000000000000 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.25000000000000 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.25000000000000 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.25000000000000 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.25000000000000 14.007 > 1 10 N 0.00000000000000 0.16666666666667 0.25000000000000 14.007 > 2 11 N 0.33333333333333 0.16666666666667 0.25000000000000 14.007 > 2 12 N 0.66666666666667 0.16666666666667 0.25000000000000 14.007 > 2 13 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 2 14 N 0.33333333333333 0.50000000000000 0.25000000000000 14.007 > 2 15 N 0.66666666666667 0.50000000000000 0.25000000000000 14.007 > 2 16 N 0.00000000000000 0.83333333333333 0.25000000000000 14.007 > 2 17 N 0.33333333333333 0.83333333333333 0.25000000000000 14.007 > 2 18 N 0.66666666666667 0.83333333333333 0.25000000000000 14.007 > 2 19 N 0.00000000000000 0.16666666666667 0.75000000000000 14.007 > 1 20 N 0.33333333333333 0.16666666666667 0.75000000000000 14.007 > 1 21 N 0.66666666666667 0.16666666666667 0.75000000000000 14.007 > 1 22 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 1 23 N 0.33333333333333 0.50000000000000 0.75000000000000 14.007 > 1 24 N 0.66666666666667 0.50000000000000 0.75000000000000 14.007 > 1 25 N 0.00000000000000 0.83333333333333 0.75000000000000 14.007 > 1 26 N 0.33333333333333 0.83333333333333 0.75000000000000 14.007 > 1 27 N 0.66666666666667 0.83333333333333 0.75000000000000 14.007 > 1 28 N 0.16666666666667 0.00000000000000 0.75000000000000 14.007 > 2 29 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 2 30 N 0.83333333333333 0.00000000000000 0.75000000000000 14.007 > 2 31 N 0.16666666666667 0.33333333333333 0.75000000000000 14.007 > 2 32 N 0.50000000000000 0.33333333333333 0.75000000000000 14.007 > 2 33 N 0.83333333333333 0.33333333333333 0.75000000000000 14.007 > 2 34 N 0.16666666666667 0.66666666666667 0.75000000000000 14.007 > 2 35 N 0.50000000000000 0.66666666666667 0.75000000000000 14.007 > 2 36 N 0.83333333333333 0.66666666666667 0.75000000000000 14.007 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 3 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 3 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 3 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 3 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 3 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 3 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 3 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 3 *55 Th 0.00000000000000 0.00000000000000 0.33815850161009 232.038 > 4 56 Th 0.33333333333333 0.00000000000000 0.33815850161009 232.038 > 4 57 Th 0.66666666666667 0.00000000000000 0.33815850161009 232.038 > 4 58 Th 0.00000000000000 0.33333333333333 0.33815850161009 232.038 > 4 59 Th 0.33333333333333 0.33333333333333 0.33815850161009 232.038 > 4 60 Th 0.66666666666667 0.33333333333333 0.33815850161009 232.038 > 4 61 Th 0.00000000000000 0.66666666666667 0.33815850161009 232.038 > 4 62 Th 0.33333333333333 0.66666666666667 0.33815850161009 232.038 > 4 63 Th 0.66666666666667 0.66666666666667 0.33815850161009 232.038 > 4 64 Th 0.16666666666667 0.16666666666667 0.16184149838990 232.038 > 5 65 Th 0.50000000000000 0.16666666666667 0.16184149838990 232.038 > 5 66 Th 0.83333333333333 0.16666666666667 0.16184149838990 232.038 > 5 67 Th 0.16666666666667 0.50000000000000 0.16184149838990 232.038 > 5 68 Th 0.50000000000000 0.50000000000000 0.16184149838990 232.038 > 5 69 Th 0.83333333333333 0.50000000000000 0.16184149838990 232.038 > 5 70 Th 0.16666666666667 0.83333333333333 0.16184149838990 232.038 > 5 71 Th 0.50000000000000 0.83333333333333 0.16184149838990 232.038 > 5 72 Th 0.83333333333333 0.83333333333333 0.16184149838990 232.038 > 5 73 Th 0.16666666666667 0.16666666666667 0.83815850161009 232.038 > 4 74 Th 0.50000000000000 0.16666666666667 0.83815850161009 232.038 > 4 75 Th 0.83333333333333 0.16666666666667 0.83815850161009 232.038 > 4 76 Th 0.16666666666667 0.50000000000000 0.83815850161009 232.038 > 4 77 Th 0.50000000000000 0.50000000000000 0.83815850161009 232.038 > 4 78 Th 0.83333333333333 0.50000000000000 0.83815850161009 232.038 > 4 79 Th 0.16666666666667 0.83333333333333 0.83815850161009 232.038 > 4 80 Th 0.50000000000000 0.83333333333333 0.83815850161009 232.038 > 4 81 Th 0.83333333333333 0.83333333333333 0.83815850161009 232.038 > 4 82 Th 0.00000000000000 0.00000000000000 0.66184149838991 232.038 > 5 83 Th 0.33333333333333 0.00000000000000 0.66184149838991 232.038 > 5 84 Th 0.66666666666667 0.00000000000000 0.66184149838991 232.038 > 5 85 Th 0.00000000000000 0.33333333333333 0.66184149838991 232.038 > 5 86 Th 0.33333333333333 0.33333333333333 0.66184149838991 232.038 > 5 87 Th 0.66666666666667 0.33333333333333 0.66184149838991 232.038 > 5 88 Th 0.00000000000000 0.66666666666667 0.66184149838991 232.038 > 5 89 Th 0.33333333333333 0.66666666666667 0.66184149838991 232.038 > 5 90 Th 0.66666666666667 0.66666666666667 0.66184149838991 232.038 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9080699 0.0000000 0.0000000 0.0000000 11.9080699 0.0000000 0.0000000 0.0000000 8.8304678 -------------------------- Born effective charges -------------------------- 1 N -4.5520023 0.0000000 0.0000000 0.0000000 -4.5520023 0.0000000 0.0000000 0.0000000 -3.6001757 2 N -4.5520023 0.0000000 0.0000000 0.0000000 -4.5520023 0.0000000 0.0000000 0.0000000 -3.6001757 3 Te -3.6573496 0.0000000 0.0000000 0.0000000 -3.6573496 0.0000000 0.0000000 0.0000000 -2.2444864 4 Th 6.3806771 0.0000000 0.0000000 0.0000000 6.3806771 0.0000000 0.0000000 0.0000000 4.7224189 5 Th 6.3806771 0.0000000 0.0000000 0.0000000 6.3806771 0.0000000 0.0000000 0.0000000 4.7224189 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.172 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.200 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:24:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:24:23]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.032787744999999 2.032787744999999 6.453400270000000 b 2.032787744999999 -2.032787744999999 6.453400270000000 c 2.032787744999999 2.032787744999999 -6.453400270000000 Atomic positions (fractional): 1 N 0.25000000000000 0.75000000000000 0.50000000000000 14.007 2 N 0.75000000000000 0.25000000000000 0.50000000000000 14.007 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Th 0.33815850161009 0.33815850161009 0.00000000000000 232.038 5 Th 0.66184149838991 0.66184149838991 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.196726469999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.196726469999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906800540000001 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.25000000000000 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.25000000000000 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.25000000000000 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.25000000000000 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.25000000000000 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.25000000000000 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.25000000000000 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.25000000000000 14.007 > 1 10 N 0.00000000000000 0.16666666666667 0.25000000000000 14.007 > 10 11 N 0.33333333333333 0.16666666666667 0.25000000000000 14.007 > 10 12 N 0.66666666666667 0.16666666666667 0.25000000000000 14.007 > 10 13 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 10 14 N 0.33333333333333 0.50000000000000 0.25000000000000 14.007 > 10 15 N 0.66666666666667 0.50000000000000 0.25000000000000 14.007 > 10 16 N 0.00000000000000 0.83333333333333 0.25000000000000 14.007 > 10 17 N 0.33333333333333 0.83333333333333 0.25000000000000 14.007 > 10 18 N 0.66666666666667 0.83333333333333 0.25000000000000 14.007 > 10 19 N 0.00000000000000 0.16666666666667 0.75000000000000 14.007 > 1 20 N 0.33333333333333 0.16666666666667 0.75000000000000 14.007 > 1 21 N 0.66666666666667 0.16666666666667 0.75000000000000 14.007 > 1 22 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 1 23 N 0.33333333333333 0.50000000000000 0.75000000000000 14.007 > 1 24 N 0.66666666666667 0.50000000000000 0.75000000000000 14.007 > 1 25 N 0.00000000000000 0.83333333333333 0.75000000000000 14.007 > 1 26 N 0.33333333333333 0.83333333333333 0.75000000000000 14.007 > 1 27 N 0.66666666666667 0.83333333333333 0.75000000000000 14.007 > 1 28 N 0.16666666666667 0.00000000000000 0.75000000000000 14.007 > 10 29 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 10 30 N 0.83333333333333 0.00000000000000 0.75000000000000 14.007 > 10 31 N 0.16666666666667 0.33333333333333 0.75000000000000 14.007 > 10 32 N 0.50000000000000 0.33333333333333 0.75000000000000 14.007 > 10 33 N 0.83333333333333 0.33333333333333 0.75000000000000 14.007 > 10 34 N 0.16666666666667 0.66666666666667 0.75000000000000 14.007 > 10 35 N 0.50000000000000 0.66666666666667 0.75000000000000 14.007 > 10 36 N 0.83333333333333 0.66666666666667 0.75000000000000 14.007 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Th 0.00000000000000 0.00000000000000 0.33815850161009 232.038 > 55 56 Th 0.33333333333333 0.00000000000000 0.33815850161009 232.038 > 55 57 Th 0.66666666666667 0.00000000000000 0.33815850161009 232.038 > 55 58 Th 0.00000000000000 0.33333333333333 0.33815850161009 232.038 > 55 59 Th 0.33333333333333 0.33333333333333 0.33815850161009 232.038 > 55 60 Th 0.66666666666667 0.33333333333333 0.33815850161009 232.038 > 55 61 Th 0.00000000000000 0.66666666666667 0.33815850161009 232.038 > 55 62 Th 0.33333333333333 0.66666666666667 0.33815850161009 232.038 > 55 63 Th 0.66666666666667 0.66666666666667 0.33815850161009 232.038 > 55 64 Th 0.16666666666667 0.16666666666667 0.16184149838990 232.038 > 64 65 Th 0.50000000000000 0.16666666666667 0.16184149838990 232.038 > 64 66 Th 0.83333333333333 0.16666666666667 0.16184149838990 232.038 > 64 67 Th 0.16666666666667 0.50000000000000 0.16184149838990 232.038 > 64 68 Th 0.50000000000000 0.50000000000000 0.16184149838990 232.038 > 64 69 Th 0.83333333333333 0.50000000000000 0.16184149838990 232.038 > 64 70 Th 0.16666666666667 0.83333333333333 0.16184149838990 232.038 > 64 71 Th 0.50000000000000 0.83333333333333 0.16184149838990 232.038 > 64 72 Th 0.83333333333333 0.83333333333333 0.16184149838990 232.038 > 64 73 Th 0.16666666666667 0.16666666666667 0.83815850161009 232.038 > 55 74 Th 0.50000000000000 0.16666666666667 0.83815850161009 232.038 > 55 75 Th 0.83333333333333 0.16666666666667 0.83815850161009 232.038 > 55 76 Th 0.16666666666667 0.50000000000000 0.83815850161009 232.038 > 55 77 Th 0.50000000000000 0.50000000000000 0.83815850161009 232.038 > 55 78 Th 0.83333333333333 0.50000000000000 0.83815850161009 232.038 > 55 79 Th 0.16666666666667 0.83333333333333 0.83815850161009 232.038 > 55 80 Th 0.50000000000000 0.83333333333333 0.83815850161009 232.038 > 55 81 Th 0.83333333333333 0.83333333333333 0.83815850161009 232.038 > 55 82 Th 0.00000000000000 0.00000000000000 0.66184149838991 232.038 > 64 83 Th 0.33333333333333 0.00000000000000 0.66184149838991 232.038 > 64 84 Th 0.66666666666667 0.00000000000000 0.66184149838991 232.038 > 64 85 Th 0.00000000000000 0.33333333333333 0.66184149838991 232.038 > 64 86 Th 0.33333333333333 0.33333333333333 0.66184149838991 232.038 > 64 87 Th 0.66666666666667 0.33333333333333 0.66184149838991 232.038 > 64 88 Th 0.00000000000000 0.66666666666667 0.66184149838991 232.038 > 64 89 Th 0.33333333333333 0.66666666666667 0.66184149838991 232.038 > 64 90 Th 0.66666666666667 0.66666666666667 0.66184149838991 232.038 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9080699 0.0000000 0.0000000 0.0000000 11.9080699 0.0000000 0.0000000 0.0000000 8.8304678 -------------------------- Born effective charges -------------------------- 1 N -4.5520023 0.0000000 0.0000000 0.0000000 -4.5520023 0.0000000 0.0000000 0.0000000 -3.6001757 2 N -4.5520023 0.0000000 0.0000000 0.0000000 -4.5520023 0.0000000 0.0000000 0.0000000 -3.6001757 3 Te -3.6573496 0.0000000 0.0000000 0.0000000 -3.6573496 0.0000000 0.0000000 0.0000000 -2.2444864 4 Th 6.3806771 0.0000000 0.0000000 0.0000000 6.3806771 0.0000000 0.0000000 0.0000000 4.7224189 5 Th 6.3806771 0.0000000 0.0000000 0.0000000 6.3806771 0.0000000 0.0000000 0.0000000 4.7224189 ---------------------------------------------------------------------------- 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[ 55, 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 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 22:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:24:27]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.032787744999999 2.032787744999999 6.453400270000000 b 2.032787744999999 -2.032787744999999 6.453400270000000 c 2.032787744999999 2.032787744999999 -6.453400270000000 Atomic positions (fractional): 1 N 0.25000000000000 0.75000000000000 0.50000000000000 14.007 2 N 0.75000000000000 0.25000000000000 0.50000000000000 14.007 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Th 0.33815850161009 0.33815850161009 0.00000000000000 232.038 5 Th 0.66184149838991 0.66184149838991 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.196726469999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.196726469999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.906800540000001 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.25000000000000 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.25000000000000 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.25000000000000 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.25000000000000 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.25000000000000 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.25000000000000 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.25000000000000 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.25000000000000 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.25000000000000 14.007 > 1 10 N 0.00000000000000 0.16666666666667 0.25000000000000 14.007 > 10 11 N 0.33333333333333 0.16666666666667 0.25000000000000 14.007 > 10 12 N 0.66666666666667 0.16666666666667 0.25000000000000 14.007 > 10 13 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 10 14 N 0.33333333333333 0.50000000000000 0.25000000000000 14.007 > 10 15 N 0.66666666666667 0.50000000000000 0.25000000000000 14.007 > 10 16 N 0.00000000000000 0.83333333333333 0.25000000000000 14.007 > 10 17 N 0.33333333333333 0.83333333333333 0.25000000000000 14.007 > 10 18 N 0.66666666666667 0.83333333333333 0.25000000000000 14.007 > 10 19 N 0.00000000000000 0.16666666666667 0.75000000000000 14.007 > 1 20 N 0.33333333333333 0.16666666666667 0.75000000000000 14.007 > 1 21 N 0.66666666666667 0.16666666666667 0.75000000000000 14.007 > 1 22 N 0.00000000000000 0.50000000000000 0.75000000000000 14.007 > 1 23 N 0.33333333333333 0.50000000000000 0.75000000000000 14.007 > 1 24 N 0.66666666666667 0.50000000000000 0.75000000000000 14.007 > 1 25 N 0.00000000000000 0.83333333333333 0.75000000000000 14.007 > 1 26 N 0.33333333333333 0.83333333333333 0.75000000000000 14.007 > 1 27 N 0.66666666666667 0.83333333333333 0.75000000000000 14.007 > 1 28 N 0.16666666666667 0.00000000000000 0.75000000000000 14.007 > 10 29 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 10 30 N 0.83333333333333 0.00000000000000 0.75000000000000 14.007 > 10 31 N 0.16666666666667 0.33333333333333 0.75000000000000 14.007 > 10 32 N 0.50000000000000 0.33333333333333 0.75000000000000 14.007 > 10 33 N 0.83333333333333 0.33333333333333 0.75000000000000 14.007 > 10 34 N 0.16666666666667 0.66666666666667 0.75000000000000 14.007 > 10 35 N 0.50000000000000 0.66666666666667 0.75000000000000 14.007 > 10 36 N 0.83333333333333 0.66666666666667 0.75000000000000 14.007 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Th 0.00000000000000 0.00000000000000 0.33815850161009 232.038 > 55 56 Th 0.33333333333333 0.00000000000000 0.33815850161009 232.038 > 55 57 Th 0.66666666666667 0.00000000000000 0.33815850161009 232.038 > 55 58 Th 0.00000000000000 0.33333333333333 0.33815850161009 232.038 > 55 59 Th 0.33333333333333 0.33333333333333 0.33815850161009 232.038 > 55 60 Th 0.66666666666667 0.33333333333333 0.33815850161009 232.038 > 55 61 Th 0.00000000000000 0.66666666666667 0.33815850161009 232.038 > 55 62 Th 0.33333333333333 0.66666666666667 0.33815850161009 232.038 > 55 63 Th 0.66666666666667 0.66666666666667 0.33815850161009 232.038 > 55 64 Th 0.16666666666667 0.16666666666667 0.16184149838990 232.038 > 64 65 Th 0.50000000000000 0.16666666666667 0.16184149838990 232.038 > 64 66 Th 0.83333333333333 0.16666666666667 0.16184149838990 232.038 > 64 67 Th 0.16666666666667 0.50000000000000 0.16184149838990 232.038 > 64 68 Th 0.50000000000000 0.50000000000000 0.16184149838990 232.038 > 64 69 Th 0.83333333333333 0.50000000000000 0.16184149838990 232.038 > 64 70 Th 0.16666666666667 0.83333333333333 0.16184149838990 232.038 > 64 71 Th 0.50000000000000 0.83333333333333 0.16184149838990 232.038 > 64 72 Th 0.83333333333333 0.83333333333333 0.16184149838990 232.038 > 64 73 Th 0.16666666666667 0.16666666666667 0.83815850161009 232.038 > 55 74 Th 0.50000000000000 0.16666666666667 0.83815850161009 232.038 > 55 75 Th 0.83333333333333 0.16666666666667 0.83815850161009 232.038 > 55 76 Th 0.16666666666667 0.50000000000000 0.83815850161009 232.038 > 55 77 Th 0.50000000000000 0.50000000000000 0.83815850161009 232.038 > 55 78 Th 0.83333333333333 0.50000000000000 0.83815850161009 232.038 > 55 79 Th 0.16666666666667 0.83333333333333 0.83815850161009 232.038 > 55 80 Th 0.50000000000000 0.83333333333333 0.83815850161009 232.038 > 55 81 Th 0.83333333333333 0.83333333333333 0.83815850161009 232.038 > 55 82 Th 0.00000000000000 0.00000000000000 0.66184149838991 232.038 > 64 83 Th 0.33333333333333 0.00000000000000 0.66184149838991 232.038 > 64 84 Th 0.66666666666667 0.00000000000000 0.66184149838991 232.038 > 64 85 Th 0.00000000000000 0.33333333333333 0.66184149838991 232.038 > 64 86 Th 0.33333333333333 0.33333333333333 0.66184149838991 232.038 > 64 87 Th 0.66666666666667 0.33333333333333 0.66184149838991 232.038 > 64 88 Th 0.00000000000000 0.66666666666667 0.66184149838991 232.038 > 64 89 Th 0.33333333333333 0.66666666666667 0.66184149838991 232.038 > 64 90 Th 0.66666666666667 0.66666666666667 0.66184149838991 232.038 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.9080699 0.0000000 0.0000000 0.0000000 11.9080699 0.0000000 0.0000000 0.0000000 8.8304678 -------------------------- Born effective charges -------------------------- 1 N -4.5520023 0.0000000 0.0000000 0.0000000 -4.5520023 0.0000000 0.0000000 0.0000000 -3.6001757 2 N -4.5520023 0.0000000 0.0000000 0.0000000 -4.5520023 0.0000000 0.0000000 0.0000000 -3.6001757 3 Te -3.6573496 0.0000000 0.0000000 0.0000000 -3.6573496 0.0000000 0.0000000 0.0000000 -2.2444864 4 Th 6.3806771 0.0000000 0.0000000 0.0000000 6.3806771 0.0000000 0.0000000 0.0000000 4.7224189 5 Th 6.3806771 0.0000000 0.0000000 0.0000000 6.3806771 0.0000000 0.0000000 0.0000000 4.7224189 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 287, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126 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 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 11.377 ( 0.000 0.000 0.000) 0.000 11.377 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 16.274 ( 0.000 0.000 0.000) 0.000 16.274 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 18.775 -0.000 9.010) 20.825 1.559 ( 11.765 -0.000 2.082) 11.948 2.076 ( 8.126 0.000 -2.072) 8.386 2.372 ( 24.739 -0.000 -2.662) 24.881 2.744 ( -1.796 -0.000 0.614) 1.899 2.849 ( 3.039 0.000 -8.995) 9.494 3.341 ( -5.055 0.000 0.169) 5.058 4.353 ( 18.112 -0.000 5.965) 19.069 5.197 ( -1.730 0.000 -2.068) 2.696 11.163 ( 3.935 -0.000 0.287) 3.945 12.242 ( 25.231 -0.000 0.535) 25.236 13.699 ( -30.357 -0.000 10.113) 31.997 15.651 ( -19.635 0.000 0.453) 19.641 16.545 ( 30.353 0.000 -18.087) 35.334 17.516 ( 12.097 -0.000 3.204) 12.514 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.000 -0.000 0.000) 0.000 2.257 ( 0.000 -0.000 0.000) 0.000 2.530 ( 0.000 0.000 -0.000) 0.000 2.635 ( -0.000 -0.000 0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 2.886 ( 0.000 -0.000 0.000) 0.000 2.967 ( 0.000 -0.000 0.000) 0.000 5.105 ( 0.000 -0.000 0.000) 0.000 5.325 ( 0.000 -0.000 0.000) 0.000 12.036 ( -0.000 0.000 0.000) 0.000 12.067 ( 0.000 -0.000 -0.000) 0.000 14.057 ( 0.004 -0.000 -0.000) 0.004 14.057 ( -0.004 0.000 0.000) 0.004 17.616 ( 0.000 -0.000 -0.000) 0.000 17.663 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 11.731 11.731 0.000) 16.591 0.679 ( 16.629 16.629 0.000) 23.516 1.336 ( 28.752 28.752 0.000) 40.662 2.054 ( 1.823 1.823 0.000) 2.578 2.793 ( -1.268 -1.268 0.000) 1.793 2.839 ( 3.473 3.473 0.000) 4.911 3.544 ( 1.879 1.879 0.000) 2.657 3.666 ( 7.721 7.721 0.000) 10.919 5.369 ( -3.323 -3.323 0.000) 4.700 11.119 ( -1.349 -1.349 0.000) 1.907 11.416 ( 0.691 0.691 0.000) 0.977 14.603 ( -21.510 -21.510 0.000) 30.419 16.061 ( -10.397 -10.397 0.000) 14.704 16.075 ( 19.608 19.608 0.000) 27.730 16.856 ( 20.194 20.194 0.000) 28.558 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 18.526 2.357 4.799) 19.282 1.782 ( 1.535 9.986 0.807) 10.135 2.284 ( 15.470 -2.319 -2.161) 15.791 2.679 ( -1.486 -0.349 -1.057) 1.857 2.778 ( 8.361 -1.471 -0.018) 8.490 2.975 ( 1.227 10.419 -7.600) 12.954 3.334 ( -6.831 10.021 1.509) 12.222 4.704 ( 14.701 1.327 6.109) 15.975 5.242 ( 3.805 2.434 -2.385) 5.108 11.245 ( 9.806 -6.545 0.535) 11.801 12.514 ( 28.533 -25.012 -0.360) 37.945 12.984 ( -28.386 -9.882 6.047) 30.659 14.951 ( -25.966 -21.810 0.347) 33.912 17.369 ( 21.486 23.468 -9.206) 33.123 17.893 ( 6.480 16.295 0.133) 17.536 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.743 9.537 0.202) 9.568 2.091 ( -13.671 2.436 -5.002) 14.759 2.457 ( -6.392 -2.986 5.899) 9.196 2.647 ( -0.775 -0.008 0.661) 1.019 2.845 ( -0.731 5.925 -0.492) 5.990 2.932 ( -4.719 5.531 2.537) 7.701 3.201 ( 7.915 11.099 -0.856) 13.659 5.067 ( -6.594 1.193 -5.543) 8.697 5.268 ( -4.789 1.360 3.295) 5.970 11.536 ( -17.295 -8.069 -0.328) 19.087 12.495 ( 28.557 -9.916 -3.879) 30.478 13.120 ( -30.864 -26.599 0.672) 40.749 14.389 ( 29.534 -24.625 -0.626) 38.458 17.608 ( -17.114 22.170 6.456) 28.742 17.948 ( 0.229 17.944 0.015) 17.945 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -13.899 4.849 -13.632) 20.063 1.185 ( -24.431 3.063 -3.038) 24.809 1.889 ( -16.392 12.526 -1.074) 20.658 2.115 ( -10.349 7.047 0.887) 12.552 2.718 ( -7.160 4.387 7.385) 11.182 2.835 ( 2.089 -1.434 5.075) 5.673 3.556 ( 4.028 10.543 -2.736) 11.614 3.978 ( -18.077 0.545 -3.121) 18.353 5.259 ( 3.662 -1.019 2.668) 4.644 11.103 ( 0.467 -2.288 -0.167) 2.341 11.583 ( -14.200 -14.068 -0.588) 19.997 14.147 ( 19.925 -8.407 -7.126) 22.770 15.802 ( 15.081 -15.557 0.008) 21.667 16.253 ( -26.327 25.055 22.439) 42.713 17.417 ( -13.258 13.616 -8.814) 20.949 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 13.662 13.662 0.000) 19.321 1.366 ( 16.822 16.822 0.000) 23.790 2.190 ( 4.770 4.770 0.000) 6.745 2.201 ( 12.486 12.486 0.000) 17.658 2.732 ( -1.545 -1.545 0.000) 2.186 3.093 ( 8.923 8.923 0.000) 12.618 3.625 ( 1.776 1.776 0.000) 2.511 4.088 ( 12.263 12.263 0.000) 17.343 5.263 ( -0.637 -0.637 0.000) 0.901 11.038 ( -3.895 -3.895 0.000) 5.509 11.413 ( 0.078 0.078 0.000) 0.110 13.683 ( -22.993 -22.993 0.000) 32.517 15.422 ( -20.776 -20.776 0.000) 29.382 17.074 ( 26.828 26.828 0.000) 37.940 17.682 ( 19.333 19.333 0.000) 27.341 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 1.065 13.478 -0.464) 13.528 2.106 ( 13.050 8.491 3.917) 16.054 2.551 ( 7.878 2.499 -3.516) 8.981 2.642 ( -0.924 -0.590 0.080) 1.099 2.826 ( 2.767 -1.612 0.467) 3.236 3.248 ( 1.165 12.921 -3.846) 13.532 3.426 ( -6.873 12.132 2.461) 14.159 5.023 ( 9.914 5.474 3.795) 11.944 5.389 ( 2.191 3.725 -2.693) 5.092 11.270 ( 16.365 -17.102 0.332) 23.673 12.141 ( -24.958 -18.469 2.133) 31.121 12.500 ( 28.304 -31.643 -0.306) 42.456 13.760 ( -31.965 -33.828 0.136) 46.542 18.235 ( 10.914 26.450 -3.827) 28.868 18.379 ( 0.714 22.611 0.291) 22.624 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -14.874 7.625 -5.308) 17.537 2.064 ( -3.126 13.459 -2.024) 13.964 2.241 ( -12.061 5.289 3.253) 13.565 2.644 ( 0.463 -0.411 1.824) 1.926 2.739 ( -7.861 -2.621 -0.881) 8.333 3.098 ( -5.066 13.319 5.322) 15.211 3.632 ( 8.035 13.264 -2.611) 15.726 4.844 ( -16.286 1.788 -4.362) 16.955 5.257 ( -3.374 4.944 3.651) 7.011 11.046 ( -6.790 -14.730 -0.890) 16.244 11.957 ( -22.965 -23.972 0.501) 33.201 12.805 ( 31.495 -20.793 -7.019) 38.387 14.393 ( 29.260 -31.274 -0.036) 42.828 17.757 ( -23.643 31.039 9.644) 40.192 18.281 ( -8.002 20.442 0.572) 21.960 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 16.057 16.057 0.000) 22.709 2.030 ( 14.999 14.999 0.000) 21.211 2.416 ( 5.864 5.864 0.000) 8.293 2.488 ( 3.912 3.912 0.000) 5.533 2.674 ( -1.206 -1.206 0.000) 1.706 3.443 ( 6.944 6.944 0.000) 9.821 3.680 ( 0.910 0.910 0.000) 1.286 4.627 ( 13.609 13.609 0.000) 19.246 5.361 ( 4.864 4.864 0.000) 6.879 10.754 ( -8.942 -8.942 0.000) 12.647 11.461 ( 1.554 1.554 0.000) 2.198 12.710 ( -24.675 -24.675 0.000) 34.896 14.372 ( -30.022 -30.022 0.000) 42.457 18.122 ( 23.095 23.095 0.000) 32.662 18.414 ( 16.186 16.186 0.000) 22.890 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -0.393 14.054 0.017) 14.060 2.536 ( 6.341 12.096 1.838) 13.780 2.609 ( -1.215 0.037 0.196) 1.231 2.677 ( -4.393 7.041 -1.892) 8.512 2.853 ( 1.749 -1.149 -0.816) 2.246 3.480 ( -3.659 8.814 0.393) 9.552 3.611 ( 3.220 11.742 0.113) 12.176 5.325 ( 4.081 9.079 1.505) 10.067 5.437 ( -5.032 4.046 -1.370) 6.601 11.221 ( -20.193 -23.869 0.476) 31.269 11.248 ( 22.304 -23.542 -0.487) 32.434 12.420 ( 18.121 -31.643 -0.026) 36.465 12.429 ( -18.101 -31.047 0.029) 35.938 18.799 ( -4.937 21.984 1.169) 22.562 18.862 ( 1.886 21.184 -1.170) 21.300 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -13.109 13.109 -6.729) 19.722 2.053 ( -14.483 14.483 -0.907) 20.501 2.400 ( -5.894 5.894 0.648) 8.360 2.505 ( -3.949 3.949 -1.088) 5.689 2.649 ( 0.521 -0.521 1.911) 2.049 3.188 ( -9.930 9.930 6.241) 15.367 3.918 ( 0.151 -0.151 -6.040) 6.044 4.630 ( -13.492 13.492 -0.132) 19.081 5.282 ( -4.676 4.676 3.326) 7.402 10.771 ( 9.279 -9.279 -0.698) 13.141 11.462 ( -2.086 2.086 -0.059) 2.950 12.919 ( 29.384 -29.384 -8.546) 42.426 14.366 ( 30.132 -30.132 0.224) 42.614 17.843 ( -29.173 29.173 10.922) 42.677 18.413 ( -15.359 15.359 0.536) 21.727 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 16.322 16.322 0.000) 23.082 2.537 ( 8.728 8.728 0.000) 12.344 2.626 ( 3.192 3.192 0.000) 4.515 2.637 ( -0.397 -0.397 0.000) 0.561 2.659 ( 6.330 6.330 0.000) 8.952 3.686 ( 5.535 5.535 0.000) 7.827 3.701 ( 0.084 0.084 0.000) 0.119 5.167 ( 12.285 12.285 0.000) 17.373 5.565 ( 4.039 4.039 0.000) 5.712 10.429 ( -5.570 -5.570 0.000) 7.877 11.470 ( -1.653 -1.653 0.000) 2.337 11.672 ( -25.227 -25.227 0.000) 35.676 13.033 ( -33.813 -33.813 0.000) 47.819 18.917 ( 15.462 15.462 0.000) 21.866 18.993 ( 11.835 11.835 0.000) 16.737 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -3.246 10.254 -0.114) 10.756 2.592 ( -0.051 1.055 0.038) 1.057 2.694 ( -6.247 5.720 -0.368) 8.478 2.817 ( -5.335 12.527 -0.468) 13.624 2.832 ( -4.298 2.414 -1.887) 5.278 3.540 ( -3.647 5.001 2.124) 6.543 3.879 ( 3.686 4.527 -1.254) 5.970 5.373 ( -10.088 7.387 0.264) 12.507 5.540 ( -2.001 7.841 1.094) 8.165 10.458 ( -8.966 -14.446 0.303) 17.005 11.259 ( 25.070 -24.109 -1.377) 34.809 11.575 ( -7.788 -13.961 -0.696) 16.002 12.345 ( 30.089 -32.584 0.418) 44.353 19.041 ( -11.148 17.313 1.911) 20.680 19.180 ( -6.092 13.894 -0.277) 15.174 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -0.014 -0.014 0.000) 0.020 2.744 ( 2.669 2.669 0.000) 3.774 2.747 ( 2.452 2.452 0.000) 3.468 2.911 ( 4.602 4.602 0.000) 6.508 2.914 ( 12.165 12.165 0.000) 17.203 3.682 ( -1.067 -1.067 0.000) 1.509 3.902 ( 4.555 4.555 0.000) 6.441 5.592 ( 7.836 7.836 0.000) 11.082 5.660 ( 0.782 0.782 0.000) 1.105 10.351 ( 1.461 1.461 0.000) 2.067 10.752 ( -17.831 -17.831 0.000) 25.216 11.321 ( -5.059 -5.059 0.000) 7.155 11.779 ( -24.586 -24.586 0.000) 34.770 19.367 ( 6.258 6.258 0.000) 8.851 19.389 ( 7.624 7.624 0.000) 10.782 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 10.360 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 11.176 ( 0.000 0.000 0.000) 0.000 11.237 ( 0.000 0.000 0.000) 0.000 19.496 ( 0.000 0.000 0.000) 0.000 19.545 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -17.133 0.000 0.000) 17.133 0.606 ( -28.602 0.000 0.000) 28.602 0.910 ( -43.172 0.000 0.000) 43.172 2.019 ( 0.240 -0.000 -0.000) 0.240 2.805 ( -3.063 0.000 0.000) 3.063 2.807 ( 1.267 -0.000 -0.000) 1.267 3.482 ( 1.767 -0.000 -0.000) 1.767 3.623 ( -11.353 0.000 0.000) 11.353 5.405 ( 4.103 -0.000 -0.000) 4.103 11.150 ( 1.204 -0.000 -0.000) 1.204 11.481 ( -9.965 0.000 0.000) 9.965 14.849 ( 28.180 -0.000 -0.000) 28.180 15.806 ( -15.197 0.000 0.000) 15.197 16.202 ( 7.004 -0.000 -0.000) 7.004 16.590 ( -23.658 0.000 0.000) 23.658 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 15.241 -0.000 14.743) 21.205 1.185 ( 23.059 -0.000 3.467) 23.318 1.755 ( 34.605 -0.000 1.421) 34.634 2.000 ( 0.793 0.000 -2.189) 2.328 2.671 ( 9.092 0.000 -9.780) 13.353 2.866 ( -5.196 0.000 -1.014) 5.294 3.428 ( -3.394 0.000 -0.020) 3.394 3.980 ( 17.499 -0.000 4.530) 18.076 5.271 ( -4.819 0.000 -2.877) 5.612 11.130 ( -0.218 -0.000 0.066) 0.228 11.789 ( 18.505 -0.000 1.113) 18.538 14.191 ( -7.981 0.000 -3.157) 8.583 15.967 ( 18.524 0.000 -18.848) 26.427 15.993 ( -13.637 0.000 0.361) 13.641 17.257 ( 11.026 -0.000 12.255) 16.485 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.943 0.000 -0.145) 0.954 2.073 ( 14.199 -0.000 4.698) 14.956 2.550 ( -0.487 0.000 -7.136) 7.153 2.613 ( 13.817 -0.000 -0.807) 13.840 2.710 ( -4.739 0.000 -1.655) 5.020 2.923 ( 4.240 -0.000 0.421) 4.261 3.072 ( -8.650 0.000 0.627) 8.673 5.056 ( 5.390 -0.000 5.489) 7.693 5.256 ( 5.805 0.000 -2.676) 6.392 11.618 ( 18.001 -0.000 0.194) 18.002 12.597 ( -29.069 0.000 4.203) 29.371 13.424 ( 30.878 -0.000 -0.549) 30.883 14.664 ( -28.349 0.000 0.872) 28.362 17.355 ( 18.726 0.000 -7.068) 20.015 17.744 ( -1.129 0.000 -0.170) 1.142 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -19.228 0.000 -5.380) 19.966 1.671 ( -1.114 0.000 -0.391) 1.180 2.330 ( -14.798 0.000 0.964) 14.829 2.678 ( 0.404 -0.000 2.991) 3.018 2.778 ( -11.300 0.000 1.384) 11.385 2.867 ( 2.210 -0.000 5.979) 6.374 3.220 ( 6.791 -0.000 -0.344) 6.799 4.693 ( -14.373 0.000 -7.106) 16.033 5.218 ( -3.706 -0.000 2.376) 4.402 11.311 ( -10.846 0.000 -0.425) 10.854 12.807 ( -29.488 0.000 0.003) 29.488 13.084 ( 28.855 0.000 -6.331) 29.542 15.195 ( 24.660 -0.000 -0.553) 24.666 17.100 ( -23.080 -0.000 10.235) 25.247 17.707 ( -5.920 0.000 -0.184) 5.923 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 18.155 3.180 8.344) 20.232 1.629 ( 16.085 5.785 1.767) 17.185 2.033 ( 6.516 1.063 -1.886) 6.866 2.486 ( 18.319 5.263 -0.725) 19.074 2.730 ( -2.248 -1.368 0.273) 2.646 2.910 ( 5.286 7.239 -10.376) 13.712 3.459 ( -5.409 10.264 2.052) 11.782 4.359 ( 18.363 0.910 4.925) 19.034 5.208 ( -0.691 1.246 -2.066) 2.510 11.120 ( 2.841 -4.226 0.424) 5.110 11.976 ( 23.372 -21.465 0.032) 31.733 13.589 ( -30.118 -10.886 10.195) 33.608 15.433 ( -20.858 -19.113 0.245) 28.292 16.850 ( 28.623 26.213 -16.280) 42.088 17.694 ( 12.431 15.340 2.422) 19.893 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.000 9.725 0.000) 9.725 2.265 ( 0.000 1.733 0.000) 1.733 2.503 ( 0.000 -1.068 -0.000) 1.068 2.632 ( -0.000 -0.332 0.000) 0.332 2.893 ( -0.000 -0.491 0.000) 0.491 2.989 ( -0.000 11.349 0.000) 11.349 3.080 ( 0.000 10.857 0.000) 10.857 5.129 ( 0.000 2.442 0.000) 2.442 5.327 ( 0.000 0.257 0.000) 0.257 11.947 ( -0.000 -8.712 0.000) 8.712 11.969 ( 0.000 -9.515 -0.000) 9.515 13.760 ( 0.001 -26.422 -0.000) 26.422 13.764 ( -0.001 -26.157 0.000) 26.157 17.843 ( 0.000 20.009 -0.000) 20.009 17.885 ( -0.000 19.565 0.000) 19.565 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 6.344 17.838 0.000) 18.933 1.154 ( 3.353 25.476 0.000) 25.695 1.879 ( 12.854 18.718 0.000) 22.707 2.124 ( 6.229 9.566 0.000) 11.416 2.761 ( -1.207 -1.720 -0.000) 2.102 2.934 ( 5.434 5.278 -0.000) 7.576 3.516 ( 7.146 -3.217 -0.000) 7.837 3.944 ( 2.545 16.929 0.000) 17.119 5.286 ( -1.225 -4.115 -0.000) 4.294 11.101 ( -2.393 -0.603 0.000) 2.468 11.577 ( -13.789 14.530 0.000) 20.031 14.073 ( -14.076 -28.353 -0.000) 31.655 15.801 ( -15.674 -15.251 0.000) 21.870 16.527 ( 24.720 24.010 -0.000) 34.461 17.289 ( 17.403 20.515 0.000) 26.903 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 17.950 8.270 4.226) 20.210 2.038 ( 2.782 13.832 0.832) 14.134 2.296 ( 13.550 3.990 -2.126) 14.284 2.666 ( -1.361 -0.865 -0.470) 1.680 2.728 ( 7.580 -2.886 0.221) 8.114 3.222 ( 2.304 12.315 -6.822) 14.265 3.566 ( -6.487 11.052 4.020) 13.430 4.764 ( 15.139 5.052 3.433) 16.325 5.318 ( 3.937 4.908 -2.396) 6.733 11.031 ( 6.924 -14.614 0.632) 16.184 11.966 ( 23.062 -24.379 -0.391) 33.561 12.683 ( -27.517 -19.112 4.933) 33.864 14.393 ( -29.354 -30.946 0.027) 42.654 17.928 ( 18.984 28.493 -7.118) 34.970 18.287 ( 8.095 20.482 -0.013) 22.024 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -0.775 13.545 0.255) 13.569 2.199 ( -12.020 8.329 -5.298) 15.554 2.464 ( -7.029 3.628 4.997) 9.356 2.639 ( 0.357 -0.508 0.463) 0.775 2.844 ( -2.726 -1.804 -1.352) 3.538 3.180 ( -3.813 13.597 2.859) 14.408 3.465 ( 7.917 13.245 -1.492) 15.503 5.110 ( -9.282 3.271 -4.651) 10.885 5.321 ( -2.425 3.985 3.955) 6.116 11.279 ( -15.712 -17.171 -0.462) 23.279 12.194 ( 27.282 -19.149 -3.119) 33.477 12.492 ( -28.087 -31.212 0.504) 41.992 13.763 ( 31.798 -34.190 -0.192) 46.692 18.143 ( -14.087 27.620 5.209) 31.440 18.384 ( -1.805 22.695 -0.185) 22.768 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -11.486 11.486 -10.230) 19.197 1.389 ( -16.251 16.251 -2.180) 23.086 2.184 ( -4.845 4.845 0.624) 6.881 2.209 ( -12.085 12.085 -0.953) 17.117 2.739 ( 1.933 -1.933 -0.508) 2.780 2.937 ( -9.910 9.910 13.170) 19.232 3.722 ( -2.378 2.378 -7.440) 8.165 4.087 ( -12.325 12.325 0.025) 17.430 5.240 ( 0.458 -0.458 2.283) 2.373 11.043 ( 3.742 -3.742 -0.472) 5.314 11.414 ( 0.162 -0.162 -0.061) 0.238 13.802 ( 23.488 -23.488 -11.786) 35.246 15.422 ( 20.822 -20.822 0.005) 29.447 16.861 ( -31.175 31.175 19.232) 48.101 17.739 ( -16.541 16.541 -4.007) 23.734 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 10.410 18.270 0.000) 21.028 1.769 ( 9.891 20.033 0.000) 22.342 2.189 ( 11.210 0.151 -0.000) 11.211 2.511 ( -1.600 13.308 0.000) 13.404 2.700 ( -1.266 -1.546 -0.000) 1.998 3.250 ( 11.304 5.579 -0.000) 12.606 3.600 ( 6.994 -3.350 -0.000) 7.754 4.400 ( 7.784 16.677 0.000) 18.404 5.275 ( 3.301 1.996 -0.000) 3.858 10.972 ( -9.939 -1.287 0.000) 10.022 11.576 ( -13.811 14.602 0.000) 20.099 13.171 ( -19.582 -26.168 -0.000) 32.684 14.952 ( -26.419 -25.103 0.000) 36.443 17.590 ( 28.149 23.045 -0.000) 36.379 18.041 ( 19.469 15.154 -0.000) 24.671 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 9.447 13.291 0.354) 16.310 2.348 ( 4.090 13.402 2.407) 14.217 2.627 ( 0.133 0.749 -0.487) 0.904 2.650 ( 6.911 5.319 -1.415) 8.835 2.791 ( 3.756 -1.559 0.463) 4.092 3.493 ( 1.322 10.258 -3.556) 10.937 3.644 ( -4.657 8.789 3.512) 10.548 5.177 ( 10.070 9.353 1.440) 13.819 5.484 ( 0.376 5.393 -2.115) 5.805 10.856 ( 14.473 -21.694 0.076) 26.079 11.693 ( -24.670 -24.324 1.677) 34.686 11.928 ( 20.032 -23.314 0.202) 30.739 13.052 ( -32.455 -34.478 -0.153) 47.351 18.745 ( 9.349 22.441 -2.824) 24.474 18.821 ( 2.975 19.708 0.291) 19.933 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -15.099 12.571 -4.373) 20.128 2.330 ( -8.210 12.345 -1.123) 14.869 2.427 ( -4.466 11.553 0.921) 12.420 2.630 ( -0.583 -0.892 1.215) 1.616 2.689 ( -7.374 -1.945 -1.079) 7.702 3.344 ( -5.519 10.225 4.578) 12.489 3.838 ( 6.185 5.975 -4.345) 9.635 4.942 ( -15.176 8.052 -1.034) 17.210 5.377 ( -4.083 6.415 3.411) 8.334 10.689 ( -2.019 -17.650 -0.459) 17.771 11.608 ( -11.620 -10.412 -0.312) 15.606 12.310 ( 29.302 -26.625 -4.977) 39.903 13.721 ( 32.606 -33.812 0.261) 46.974 18.351 ( -20.297 25.971 6.849) 33.666 18.680 ( -10.316 17.767 0.460) 20.550 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 14.533 17.733 0.000) 22.928 2.306 ( 12.583 7.029 -0.000) 14.414 2.453 ( 9.117 6.656 -0.000) 11.288 2.651 ( -0.820 -1.094 -0.000) 1.367 2.668 ( -2.484 8.165 0.000) 8.534 3.534 ( 9.310 2.267 -0.000) 9.582 3.656 ( 4.620 -2.815 -0.000) 5.411 4.917 ( 11.384 13.700 0.000) 17.813 5.458 ( 5.946 4.028 -0.000) 7.182 10.677 ( -16.995 2.306 0.000) 17.151 11.600 ( -11.496 11.556 0.000) 16.301 12.188 ( -24.285 -25.654 -0.000) 35.325 13.727 ( -33.539 -32.617 0.000) 46.784 18.524 ( 22.699 15.957 -0.000) 27.747 18.686 ( 17.750 10.060 -0.000) 20.403 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -0.361 10.734 0.043) 10.740 2.595 ( 0.024 -0.420 0.010) 0.421 2.791 ( -0.775 3.253 -0.192) 3.349 2.822 ( 3.454 12.236 0.530) 12.725 2.872 ( 0.961 5.092 -0.756) 5.236 3.606 ( -2.827 3.598 0.429) 4.595 3.818 ( 1.952 8.450 -0.015) 8.672 5.519 ( 2.098 9.040 -0.110) 9.281 5.540 ( -3.863 5.839 0.042) 7.001 10.755 ( -18.573 -19.813 0.688) 27.166 10.791 ( 19.843 -19.387 -0.688) 27.750 11.824 ( 19.839 -26.140 0.536) 32.820 11.851 ( -19.457 -25.323 -0.536) 31.939 19.185 ( -2.925 15.395 0.934) 15.699 19.233 ( 0.973 14.752 -0.933) 14.814 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 7.797 8.028 0.000) 11.191 2.580 ( 10.463 -0.530 -0.000) 10.477 2.659 ( 7.459 5.119 -0.000) 9.047 2.756 ( -0.319 6.072 0.000) 6.080 2.797 ( 5.739 5.573 -0.000) 8.000 3.672 ( 2.308 -2.669 -0.000) 3.529 3.768 ( 8.490 2.769 -0.000) 8.930 5.391 ( 11.174 8.982 -0.000) 14.337 5.605 ( 4.222 -0.469 -0.000) 4.248 10.476 ( -13.455 9.908 0.000) 16.710 11.177 ( -23.354 -22.787 0.000) 32.629 11.533 ( -14.967 8.099 0.000) 17.018 12.370 ( -31.870 -29.804 0.000) 43.635 19.156 ( 15.076 7.908 -0.000) 17.024 19.162 ( 13.619 4.555 -0.000) 14.360 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 0.055 -0.055 0.022) 0.081 2.722 ( -4.092 4.092 0.483) 5.807 2.750 ( -2.484 2.484 -0.103) 3.514 2.930 ( -4.963 4.963 -0.578) 7.043 3.028 ( -6.964 6.964 -1.973) 10.044 3.605 ( -1.903 1.903 1.550) 3.106 3.941 ( -1.853 1.853 -0.622) 2.693 5.528 ( -7.055 7.055 1.103) 10.037 5.666 ( -3.884 3.884 -0.143) 5.495 10.315 ( -0.681 0.681 0.605) 1.137 10.819 ( 18.545 -18.545 -1.129) 26.251 11.373 ( 5.018 -5.018 -0.864) 7.149 11.741 ( 25.135 -25.135 0.636) 35.552 19.314 ( -9.310 9.310 1.244) 13.224 19.394 ( -6.919 6.919 -0.445) 9.794 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 9.670 -0.797 0.165) 9.704 2.006 ( 1.900 15.712 -3.390) 16.186 2.551 ( -2.591 7.608 3.441) 8.743 2.653 ( -0.343 -0.713 0.035) 0.792 2.833 ( 2.383 -0.717 -0.460) 2.530 3.010 ( 8.139 2.430 4.641) 9.679 3.182 ( 10.408 -7.774 -1.149) 13.042 4.948 ( 2.101 9.023 -5.584) 10.817 5.334 ( 1.635 4.081 2.833) 5.230 11.530 ( -8.252 17.996 -0.253) 19.799 12.428 ( -9.392 -25.494 -2.663) 27.299 13.132 ( -26.534 31.059 0.449) 40.852 14.378 ( -24.275 -29.646 -0.444) 38.319 17.722 ( 21.242 12.919 4.758) 25.313 17.946 ( 17.774 -1.483 -0.217) 17.837 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.271 -0.046 0.000) 0.275 2.740 ( 5.703 -0.258 -0.000) 5.709 2.800 ( -0.079 -0.215 -0.000) 0.229 2.969 ( 3.417 0.772 -0.000) 3.503 3.087 ( 10.513 3.808 -0.000) 11.182 3.640 ( 0.425 -2.593 -0.000) 2.628 3.956 ( 4.769 0.831 -0.000) 4.840 5.630 ( 3.486 -3.736 -0.000) 5.110 5.694 ( 6.316 1.902 -0.000) 6.596 10.447 ( -9.094 -11.675 -0.000) 14.798 10.508 ( -8.725 12.599 0.000) 15.325 11.363 ( -17.065 10.036 0.000) 19.797 11.419 ( -16.508 -9.603 0.000) 19.098 19.416 ( 7.872 -1.563 -0.000) 8.026 19.469 ( 7.394 0.217 -0.000) 7.397 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 14.333 -0.326 -0.020) 14.337 2.329 ( 7.182 6.246 -2.238) 9.778 2.552 ( 4.182 -7.381 1.953) 8.705 2.622 ( -0.479 -0.050 -0.100) 0.492 2.884 ( -1.575 2.091 1.084) 2.833 3.252 ( 12.868 -4.383 0.048) 13.594 3.346 ( 13.633 3.244 -0.118) 14.014 5.167 ( 6.080 4.099 -2.883) 7.879 5.381 ( 1.505 -3.409 2.286) 4.372 11.663 ( -18.052 -21.198 -0.533) 27.847 11.690 ( -18.431 24.171 0.547) 30.402 13.102 ( -34.246 -28.549 -0.198) 44.585 13.117 ( -34.866 28.227 0.191) 44.861 18.305 ( 25.333 -7.520 -1.368) 26.461 18.384 ( 24.605 3.249 1.374) 24.857 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 13.476 -2.466 0.003) 13.700 2.491 ( 9.817 -8.987 3.379) 13.732 2.548 ( 10.904 -4.585 -1.820) 11.968 2.623 ( 0.876 -0.839 -0.860) 1.487 2.835 ( -1.528 -3.603 1.454) 4.175 3.387 ( 9.932 -4.776 -1.739) 11.157 3.735 ( 9.789 7.818 1.128) 12.579 5.250 ( 4.286 -11.318 1.663) 12.216 5.371 ( 7.858 -1.145 -2.607) 8.358 10.859 ( -22.627 -13.552 0.079) 26.375 11.777 ( -25.324 28.148 1.745) 37.903 11.937 ( -21.791 -19.753 0.150) 29.412 13.044 ( -35.150 32.337 -0.152) 47.762 18.609 ( 24.638 -13.686 -2.740) 28.317 18.831 ( 19.828 -4.797 0.189) 20.401 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 3.480 -9.874 3.850) 11.155 1.822 ( 8.495 -6.051 4.211) 11.248 2.224 ( -3.299 -14.735 -3.907) 15.597 2.627 ( 3.317 -1.060 -4.597) 5.768 2.780 ( -0.266 -8.886 0.280) 8.895 2.846 ( 8.314 -2.103 -4.393) 9.635 3.358 ( 11.551 7.165 1.011) 13.631 4.839 ( -0.549 -15.447 6.976) 16.958 5.181 ( 2.411 -2.954 -3.644) 5.275 11.258 ( -6.312 -9.762 0.726) 11.648 12.506 ( -25.460 -28.190 -0.398) 37.988 13.134 ( -10.839 33.298 8.708) 36.084 14.960 ( -22.210 25.854 0.492) 34.088 17.149 ( 25.569 -27.849 -12.431) 39.798 17.887 ( 16.308 -5.867 -0.682) 17.344 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 11.871 -11.871 1.868) 16.892 2.588 ( 7.201 -7.201 1.273) 10.264 2.596 ( 0.271 -0.271 -0.692) 0.792 2.641 ( 9.595 -9.595 -0.724) 13.589 2.721 ( 4.295 -4.295 1.919) 6.370 3.444 ( 6.093 -6.093 -2.518) 8.977 3.944 ( -1.766 1.766 2.263) 3.370 5.145 ( 11.229 -11.229 -0.375) 15.884 5.453 ( 6.021 -6.021 -1.941) 8.733 10.428 ( -6.418 6.418 -0.011) 9.077 11.510 ( -0.997 0.997 0.658) 1.557 11.809 ( -28.304 28.304 2.299) 40.094 13.014 ( -34.138 34.138 -0.318) 48.280 18.725 ( 19.764 -19.764 -3.186) 28.132 18.987 ( 12.612 -12.612 -0.150) 17.836 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 7.293 -13.276 9.189) 17.717 1.804 ( 9.067 -18.555 1.328) 20.695 2.165 ( 12.596 1.266 -0.728) 12.680 2.523 ( -1.480 -12.909 0.896) 13.025 2.661 ( -0.526 1.047 -4.059) 4.224 2.948 ( 12.565 -9.681 -6.945) 17.316 3.783 ( 12.932 6.387 4.036) 14.977 4.465 ( 2.456 -19.994 2.519) 20.301 5.200 ( 3.143 -1.883 -3.167) 4.843 10.994 ( -9.863 1.177 0.906) 9.974 11.568 ( -13.680 -14.294 -0.348) 19.789 13.476 ( -23.794 33.179 12.607) 42.731 14.951 ( -26.787 25.057 -0.032) 36.680 17.172 ( 35.394 -33.333 -16.143) 51.229 18.068 ( 17.717 -12.367 -0.051) 21.606 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 7.077 -7.077 19.799) 22.185 0.737 ( 15.203 -15.203 5.491) 22.191 1.385 ( 26.612 -26.612 5.126) 37.982 2.041 ( 2.012 -2.012 -1.206) 3.090 2.524 ( 9.774 -9.774 -15.939) 21.098 2.937 ( -6.822 6.822 1.813) 9.816 3.612 ( 2.601 -2.601 4.685) 5.956 3.663 ( 7.739 -7.739 -0.206) 10.947 5.333 ( -3.065 3.065 -3.262) 5.425 11.119 ( -1.327 1.327 0.005) 1.876 11.428 ( 0.464 -0.464 1.200) 1.367 14.067 ( 32.698 -32.698 -37.816) 59.736 16.007 ( -4.381 4.381 -2.430) 6.655 16.063 ( -10.440 10.440 0.186) 14.766 17.232 ( 2.322 -2.322 22.626) 22.863 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -19.819 0.000 0.000) 19.819 1.150 ( -23.825 0.000 0.000) 23.825 1.741 ( -37.132 0.000 0.000) 37.132 2.022 ( -0.947 0.000 0.000) 0.947 2.775 ( 1.776 -0.000 -0.000) 1.776 2.883 ( -4.061 0.000 0.000) 4.061 3.428 ( 3.483 -0.000 -0.000) 3.483 3.925 ( -17.105 0.000 0.000) 17.105 5.301 ( 5.394 -0.000 -0.000) 5.394 11.130 ( 0.317 -0.000 -0.000) 0.317 11.778 ( -18.776 0.000 0.000) 18.776 14.223 ( 31.320 -0.000 -0.000) 31.320 15.989 ( 13.676 -0.000 -0.000) 13.676 16.224 ( -24.204 0.000 0.000) 24.204 17.078 ( -22.347 0.000 0.000) 22.347 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 11.591 -0.000 18.877) 22.151 0.671 ( 25.773 -0.000 6.172) 26.502 1.012 ( 34.842 -0.000 11.502) 36.691 2.001 ( -0.362 0.000 -1.849) 1.884 2.402 ( 18.329 0.000 -17.018) 25.012 3.045 ( -13.612 -0.000 4.247) 14.259 3.480 ( -1.714 0.000 -0.165) 1.722 3.671 ( 11.829 -0.000 2.966) 12.195 5.368 ( -4.166 0.000 -3.245) 5.281 11.149 ( -1.161 0.000 -0.073) 1.163 11.497 ( 9.800 -0.000 1.562) 9.924 13.417 ( 89.805 0.000 -65.666) 111.252 16.094 ( -20.161 0.000 3.733) 20.504 16.205 ( -6.984 0.000 0.301) 6.990 17.283 ( -24.703 -0.000 33.881) 41.931 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -0.251 -0.000 0.609) 0.658 1.755 ( 15.945 -0.000 7.640) 17.681 2.306 ( 15.771 -0.000 -1.401) 15.833 2.528 ( 4.279 0.000 -11.067) 11.865 2.745 ( 2.157 0.000 -1.315) 2.527 2.816 ( 4.637 -0.000 -0.079) 4.638 3.228 ( -6.612 0.000 0.471) 6.629 4.847 ( 15.030 -0.000 7.850) 16.957 5.157 ( 2.783 0.000 -3.626) 4.571 11.321 ( 10.842 -0.000 0.559) 10.857 12.807 ( 28.918 -0.000 -0.005) 28.918 13.244 ( -34.005 -0.000 9.371) 35.272 15.208 ( -24.549 0.000 0.781) 24.562 16.855 ( 30.283 0.000 -13.842) 33.296 17.701 ( 5.010 -0.000 -0.787) 5.072 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.848 -0.000 0.104) 0.854 1.994 ( -16.425 0.000 -3.096) 16.714 2.628 ( -13.650 0.000 0.595) 13.663 2.643 ( 1.810 -0.000 2.111) 2.781 2.748 ( 8.810 -0.000 1.951) 9.023 2.952 ( -4.921 -0.000 3.100) 5.816 3.061 ( 8.757 -0.000 -0.469) 8.769 4.928 ( -8.555 0.000 -6.200) 10.566 5.318 ( -4.849 -0.000 2.824) 5.611 11.614 ( -18.696 0.000 -0.165) 18.697 12.524 ( 25.760 -0.000 -2.898) 25.923 13.433 ( -31.226 0.000 0.388) 31.228 14.649 ( 28.380 -0.000 -0.617) 28.387 17.480 ( -14.000 -0.000 5.208) 14.938 17.744 ( 2.468 -0.000 -0.141) 2.472 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 16.728 9.433 6.692) 20.337 1.779 ( 19.608 9.656 1.019) 21.880 2.181 ( -0.300 11.629 -0.732) 11.656 2.513 ( 13.225 -1.527 0.200) 13.315 2.698 ( -1.823 -1.509 -0.444) 2.408 3.125 ( 7.321 11.685 -9.977) 17.020 3.682 ( -4.532 9.304 6.039) 11.982 4.420 ( 17.762 6.048 1.877) 18.857 5.254 ( 1.969 3.252 -2.117) 4.351 10.978 ( -1.255 -9.918 0.641) 10.017 11.574 ( 14.508 -13.766 -0.255) 20.001 13.259 ( -28.159 -20.766 8.679) 36.048 14.952 ( -25.089 -26.524 -0.027) 36.510 17.460 ( 26.472 30.516 -12.234) 42.210 18.058 ( 13.877 18.666 1.073) 23.284 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 0.000 14.333 0.000) 14.333 2.361 ( 0.000 7.797 0.000) 7.797 2.524 ( 0.000 3.356 -0.000) 3.356 2.623 ( -0.000 -0.510 0.000) 0.510 2.871 ( 0.000 -1.383 0.000) 1.383 3.252 ( -0.000 13.046 0.000) 13.046 3.347 ( 0.000 13.817 0.000) 13.817 5.209 ( 0.000 5.371 0.000) 5.371 5.346 ( 0.000 1.931 0.000) 1.931 11.675 ( -0.004 -17.782 0.000) 17.782 11.678 ( 0.004 -18.705 -0.000) 18.705 13.105 ( 0.001 -34.679 -0.000) 34.679 13.114 ( -0.001 -34.433 0.000) 34.433 18.329 ( 0.000 25.267 -0.000) 25.267 18.360 ( 0.000 24.675 0.000) 24.675 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 3.839 20.408 0.000) 20.766 1.612 ( 6.113 16.522 0.000) 17.616 2.052 ( 0.631 7.050 0.000) 7.078 2.493 ( 4.318 18.757 0.000) 19.247 2.724 ( -1.038 -1.823 -0.000) 2.098 3.031 ( 8.231 3.609 -0.000) 8.987 3.430 ( 7.887 -5.000 -0.000) 9.338 4.305 ( 2.166 17.538 0.000) 17.671 5.229 ( 1.252 -0.794 -0.000) 1.483 11.115 ( -4.350 2.735 0.000) 5.139 11.976 ( -21.163 23.600 0.000) 31.699 13.486 ( -10.685 -28.385 -0.000) 30.330 15.430 ( -18.966 -20.918 -0.000) 28.236 17.026 ( 24.383 23.737 -0.000) 34.029 17.659 ( 16.181 15.032 -0.000) 22.086 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 17.020 13.915 3.246) 22.222 2.312 ( 7.167 12.546 0.659) 14.464 2.445 ( 6.145 9.838 -0.763) 11.625 2.646 ( -0.218 -1.023 -0.512) 1.164 2.673 ( 7.476 -2.208 0.523) 7.813 3.448 ( 3.483 9.356 -5.884) 11.589 3.739 ( -4.004 5.319 5.656) 8.736 4.924 ( 14.133 10.399 0.713) 17.561 5.435 ( 4.048 6.066 -2.280) 7.641 10.681 ( 2.220 -17.187 0.330) 17.332 11.603 ( 11.572 -11.175 0.209) 16.088 12.224 ( -26.714 -24.969 3.507) 36.734 13.725 ( -32.614 -33.620 -0.184) 46.840 18.472 ( 17.285 23.704 -5.004) 29.761 18.686 ( 10.067 17.701 -0.124) 20.364 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -4.180 13.372 -0.066) 14.010 2.415 ( -8.297 11.640 -4.074) 14.864 2.593 ( -5.103 7.816 2.531) 9.672 2.635 ( -0.981 1.058 0.430) 1.505 2.807 ( -3.622 -1.543 -1.190) 4.113 3.432 ( -3.536 10.338 2.756) 11.268 3.701 ( 6.521 9.250 -2.379) 11.565 5.212 ( -10.666 6.778 -2.060) 12.804 5.431 ( -0.791 6.473 3.200) 7.264 10.858 ( -14.009 -22.161 -0.110) 26.218 11.735 ( 26.331 -24.783 -2.408) 36.240 11.933 ( -19.821 -22.588 -0.260) 30.052 13.048 ( 32.396 -34.814 0.216) 47.556 18.676 ( -11.540 23.559 3.882) 26.519 18.827 ( -3.852 19.745 -0.288) 20.119 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 8.663 18.969 0.000) 20.854 2.030 ( 13.852 2.943 -0.000) 14.161 2.317 ( 3.569 14.076 0.000) 14.522 2.669 ( -0.930 -1.458 -0.000) 1.729 2.727 ( -2.981 7.480 0.000) 8.052 3.310 ( 12.168 0.477 -0.000) 12.177 3.509 ( 9.330 -5.285 -0.000) 10.723 4.728 ( 6.703 14.629 0.000) 16.091 5.342 ( 4.902 4.137 -0.000) 6.415 11.024 ( -14.564 6.978 0.000) 16.149 11.970 ( -24.568 23.128 0.000) 33.741 12.633 ( -18.418 -25.916 -0.000) 31.794 14.392 ( -30.811 -29.394 0.000) 42.583 18.003 ( 27.357 16.877 -0.000) 32.144 18.285 ( 20.603 8.347 -0.000) 22.230 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 6.524 8.721 -0.287) 10.895 2.585 ( -0.018 7.797 0.400) 7.808 2.667 ( 5.562 7.683 0.748) 9.515 2.764 ( 5.907 0.356 0.848) 5.978 2.800 ( 5.387 6.776 0.327) 8.663 3.642 ( -0.125 3.984 -2.462) 4.685 3.797 ( 0.253 6.575 2.400) 7.004 5.388 ( 9.145 10.557 -0.334) 13.972 5.594 ( -0.050 4.788 -1.094) 4.911 10.473 ( 9.746 -13.624 -0.304) 16.753 11.191 ( -23.176 -23.480 1.376) 33.020 11.540 ( 8.045 -14.795 0.700) 16.855 12.366 ( -29.853 -31.992 -0.418) 43.760 19.135 ( 8.406 15.464 -1.927) 17.706 19.166 ( 4.874 13.660 0.301) 14.507 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -13.634 13.634 -2.600) 19.456 2.563 ( -8.273 8.273 -1.203) 11.761 2.610 ( -0.592 0.592 0.671) 1.073 2.652 ( -7.806 7.806 0.421) 11.047 2.680 ( -3.155 3.155 -2.007) 4.893 3.509 ( -5.835 5.835 3.994) 9.167 3.883 ( 0.772 -0.772 -4.016) 4.162 5.154 ( -11.666 11.666 0.531) 16.507 5.501 ( -5.130 5.130 2.672) 7.731 10.428 ( 6.070 -6.070 0.013) 8.585 11.493 ( 1.265 -1.265 -0.930) 2.016 11.752 ( 27.022 -27.022 -3.243) 38.353 13.022 ( 34.004 -34.004 0.450) 48.090 18.803 ( -18.016 18.016 4.513) 25.875 18.990 ( -12.241 12.241 0.181) 17.313 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 13.469 14.792 0.000) 20.006 2.327 ( 13.908 -0.829 -0.000) 13.932 2.629 ( -0.374 -1.057 -0.000) 1.122 2.667 ( 5.328 8.654 0.000) 10.163 2.787 ( -1.579 3.803 0.000) 4.117 3.559 ( 11.694 0.983 -0.000) 11.736 3.578 ( 7.006 -4.578 -0.000) 8.369 5.162 ( 10.487 9.805 -0.000) 14.356 5.506 ( 4.990 0.218 -0.000) 4.995 10.855 ( -21.501 14.668 0.000) 26.027 11.676 ( -24.148 -23.997 0.000) 34.044 11.926 ( -23.604 20.131 0.000) 31.023 13.053 ( -34.339 -32.480 0.000) 47.266 18.774 ( 21.953 8.488 -0.000) 23.537 18.817 ( 19.719 2.573 -0.000) 19.886 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.037 -0.257 0.052) 0.265 2.740 ( -0.175 5.714 0.068) 5.717 2.801 ( -0.155 -0.089 0.045) 0.184 2.985 ( 0.019 4.568 1.573) 4.831 3.069 ( 3.226 9.484 -1.733) 10.166 3.641 ( -1.840 0.236 0.038) 1.856 3.956 ( 0.585 4.798 0.001) 4.833 5.639 ( -3.434 3.951 0.924) 5.316 5.685 ( 2.139 5.920 -0.919) 6.361 10.456 ( -11.801 -9.035 0.873) 14.888 10.499 ( 12.455 -8.780 -0.864) 15.263 11.371 ( 9.972 -16.983 0.796) 19.710 11.411 ( -9.666 -16.589 -0.794) 19.216 19.423 ( -1.360 7.806 0.752) 7.959 19.461 ( 0.408 7.460 -0.751) 7.509 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 10.716 -0.482 -0.000) 10.727 2.594 ( -0.469 0.014 0.000) 0.469 2.794 ( 1.612 -1.957 -0.000) 2.536 2.816 ( 14.869 5.438 -0.000) 15.832 2.881 ( 3.912 1.697 -0.000) 4.265 3.601 ( 3.782 -3.995 -0.000) 5.502 3.818 ( 8.478 2.717 -0.000) 8.903 5.520 ( 10.096 3.405 -0.000) 10.654 5.540 ( 4.799 -5.899 -0.000) 7.604 10.748 ( -19.932 -18.567 0.000) 27.240 10.798 ( -19.275 20.363 0.000) 28.039 11.819 ( -26.325 19.995 0.000) 33.058 11.857 ( -25.138 -19.455 0.000) 31.787 19.175 ( 15.509 -3.353 -0.000) 15.868 19.243 ( 14.638 0.593 -0.000) 14.650 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 9.716 -0.252 -0.010) 9.719 2.251 ( 0.757 6.635 -1.088) 6.766 2.509 ( 0.174 -9.439 0.414) 9.450 2.631 ( -0.353 -0.032 -0.080) 0.363 2.905 ( -0.051 4.235 0.963) 4.343 2.990 ( 11.473 -6.546 0.045) 13.210 3.090 ( 9.821 2.530 0.854) 10.177 5.077 ( 2.731 3.763 -3.676) 5.927 5.367 ( 0.125 -1.662 2.696) 3.170 11.938 ( -8.773 -20.087 -0.564) 21.927 11.978 ( -9.445 23.525 0.564) 25.356 13.749 ( -26.125 -31.223 -0.507) 40.715 13.775 ( -26.457 31.149 0.503) 40.871 17.818 ( 20.007 -10.232 -1.469) 22.520 17.910 ( 19.563 4.719 1.482) 20.179 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.134 0.134 0.000) 0.189 2.717 ( 4.234 -4.234 -0.000) 5.987 2.751 ( 2.438 -2.438 -0.000) 3.448 2.937 ( 3.727 -3.727 -0.000) 5.271 3.048 ( 7.385 -7.385 -0.000) 10.444 3.588 ( 2.533 -2.533 -0.000) 3.582 3.947 ( 1.479 -1.479 -0.000) 2.091 5.516 ( 6.908 -6.908 -0.000) 9.770 5.667 ( 4.398 -4.398 -0.000) 6.220 10.309 ( 0.545 -0.545 -0.000) 0.770 10.831 ( -18.669 18.669 0.000) 26.402 11.381 ( -5.010 5.010 0.000) 7.085 11.735 ( -25.229 25.229 0.000) 35.680 19.301 ( 9.597 -9.597 -0.000) 13.573 19.399 ( 7.034 -7.034 -0.000) 9.948 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 13.657 -0.410 -0.115) 13.664 2.293 ( 8.097 -10.368 3.874) 13.714 2.377 ( 5.158 -7.080 -3.466) 9.420 2.625 ( -0.381 -0.391 -0.878) 1.034 2.875 ( -2.152 -3.052 1.633) 4.075 3.139 ( 13.886 -5.396 -1.458) 14.969 3.485 ( 13.822 8.550 0.659) 16.266 5.179 ( 3.658 -5.056 1.725) 6.475 5.257 ( 2.284 -6.222 -1.802) 6.869 11.287 ( -17.221 -15.062 0.321) 22.881 12.250 ( -19.857 29.971 2.329) 36.027 12.482 ( -30.785 -28.201 -0.455) 41.752 13.767 ( -34.552 31.629 0.136) 46.842 18.052 ( 28.746 -17.215 -3.661) 33.706 18.386 ( 22.839 -2.999 0.091) 23.035 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 11.574 -12.550 2.841) 17.307 2.350 ( 12.309 -10.981 0.744) 16.512 2.416 ( 12.692 -1.801 -0.124) 12.820 2.603 ( -0.250 -1.041 -1.355) 1.726 2.711 ( -1.762 -8.041 1.062) 8.300 3.276 ( 10.418 -6.583 -2.382) 12.552 3.902 ( 6.855 7.812 2.260) 10.636 4.960 ( 5.734 -16.245 0.766) 17.244 5.315 ( 6.883 -4.070 -2.576) 8.401 10.697 ( -18.113 -1.826 0.320) 18.208 11.613 ( -9.664 -11.677 0.230) 15.159 12.397 ( -28.303 31.939 3.541) 42.822 13.716 ( -34.005 32.598 -0.185) 47.106 18.232 ( 28.167 -23.226 -4.823) 36.825 18.671 ( 17.952 -10.714 -0.392) 20.910 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 1.721 -13.432 11.306) 17.641 1.676 ( 4.539 -15.384 2.940) 16.306 1.985 ( 2.692 -4.735 -2.940) 6.190 2.456 ( 9.735 -16.496 -3.257) 19.429 2.670 ( -0.694 -2.895 -7.531) 8.098 2.766 ( 3.126 -3.649 -1.435) 5.015 3.491 ( 12.825 5.730 1.170) 14.096 4.465 ( -1.012 -20.199 5.324) 20.913 5.156 ( 1.246 0.476 -3.123) 3.396 11.130 ( -3.916 -3.096 0.578) 5.025 11.977 ( -22.183 -22.831 0.090) 31.833 13.848 ( -11.739 34.843 15.422) 39.870 15.439 ( -19.454 20.708 0.369) 28.415 16.470 ( 29.789 -37.446 -21.254) 52.357 17.725 ( 14.328 -9.290 0.717) 17.091 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 7.490 -7.490 13.451) 17.121 1.442 ( 14.913 -14.913 2.978) 21.299 2.168 ( 5.071 -5.071 -0.948) 7.234 2.241 ( 11.058 -11.058 2.392) 15.821 2.643 ( 6.656 -6.656 -13.793) 16.699 2.764 ( 3.115 -3.115 -0.387) 4.422 3.852 ( 3.389 -3.389 5.505) 7.299 4.087 ( 12.473 -12.473 -0.013) 17.639 5.183 ( -0.100 0.100 -3.341) 3.344 11.055 ( -3.357 3.357 0.655) 4.793 11.415 ( -0.759 0.759 0.101) 1.079 14.102 ( -25.143 25.143 18.073) 39.887 15.421 ( -20.933 20.933 -0.007) 29.603 16.423 ( 37.755 -37.755 -24.291) 58.659 17.796 ( 13.510 -13.510 1.721) 19.183 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -21.253 0.000 0.000) 21.253 1.538 ( -12.628 0.000 0.000) 12.628 2.097 ( -7.697 0.000 0.000) 7.697 2.397 ( -26.073 0.000 0.000) 26.073 2.737 ( 1.940 -0.000 -0.000) 1.940 2.951 ( -2.061 0.000 0.000) 2.061 3.339 ( 5.151 -0.000 -0.000) 5.151 4.287 ( -17.389 0.000 0.000) 17.389 5.218 ( 1.909 -0.000 -0.000) 1.909 11.160 ( -3.824 0.000 0.000) 3.824 12.236 ( -25.522 0.000 0.000) 25.522 13.597 ( 29.466 -0.000 -0.000) 29.466 15.646 ( 19.686 -0.000 -0.000) 19.686 16.741 ( -25.019 0.000 0.000) 25.019 17.471 ( -15.546 0.000 0.000) 15.546 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -0.000 -0.000 14.376) 14.376 0.290 ( -0.000 -0.000 14.376) 14.376 0.656 ( -0.000 -0.000 33.247) 33.247 2.005 ( 0.000 0.000 -1.714) 1.714 2.005 ( 0.000 0.000 -1.714) 1.714 3.384 ( 0.000 0.000 -4.466) 4.466 3.498 ( 0.000 0.000 -0.219) 0.219 3.498 ( 0.000 0.000 -0.219) 0.219 5.427 ( 0.000 0.000 -2.240) 2.240 11.164 ( 0.000 0.000 -0.025) 0.025 11.395 ( -0.000 -0.000 1.732) 1.732 11.395 ( -0.000 -0.000 1.732) 1.732 16.277 ( -0.000 -0.000 0.281) 0.281 16.277 ( -0.000 -0.000 0.281) 0.281 18.041 ( -0.000 -0.000 0.306) 0.306 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 13.895 -0.000 12.325) 18.573 1.616 ( 9.235 -0.000 3.742) 9.964 2.019 ( 9.631 0.000 -3.726) 10.326 2.282 ( 19.486 0.000 -6.998) 20.705 2.681 ( 6.502 0.000 -6.526) 9.212 2.752 ( -0.838 0.000 -0.064) 0.841 3.345 ( -4.829 0.000 0.233) 4.834 4.478 ( 19.968 -0.000 6.139) 20.890 5.144 ( -1.345 0.000 -3.144) 3.420 11.170 ( 4.193 -0.000 0.380) 4.210 12.255 ( 24.530 -0.000 0.756) 24.541 13.960 ( -33.068 -0.000 15.889) 36.688 15.662 ( -19.513 0.000 0.640) 19.524 16.125 ( 39.020 0.000 -23.493) 45.547 17.560 ( 7.894 -0.000 1.152) 7.978 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.231 -0.000 0.000) 0.231 2.256 ( -7.227 0.000 -0.123) 7.228 2.518 ( 10.783 -0.000 -0.872) 10.818 2.635 ( -0.237 0.000 -0.062) 0.245 2.853 ( 8.086 -0.000 -0.031) 8.086 2.886 ( -7.989 0.000 0.031) 7.989 2.997 ( 0.201 -0.000 2.368) 2.377 5.050 ( -3.596 0.000 -3.915) 5.316 5.367 ( 0.969 -0.000 2.804) 2.966 12.027 ( 19.665 -0.000 -0.568) 19.673 12.075 ( -23.238 0.000 0.559) 23.245 14.043 ( 30.449 -0.000 -0.583) 30.455 14.071 ( -30.703 0.000 0.582) 30.708 17.591 ( 11.559 -0.000 -1.491) 11.654 17.688 ( -5.386 -0.000 1.508) 5.593 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 15.171 15.171 4.829) 21.991 2.037 ( 14.841 14.841 0.676) 20.999 2.412 ( 5.873 5.873 -0.475) 8.319 2.491 ( 3.957 3.957 0.375) 5.609 2.671 ( -1.185 -1.185 -0.487) 1.745 3.333 ( 7.996 7.996 -8.135) 13.930 3.783 ( 0.547 0.547 7.512) 7.552 4.628 ( 13.576 13.576 0.091) 19.200 5.339 ( 4.810 4.810 -2.233) 7.159 10.759 ( -9.040 -9.040 0.502) 12.794 11.461 ( 1.709 1.709 0.033) 2.417 12.771 ( -26.039 -26.039 5.978) 37.307 14.370 ( -30.054 -30.054 -0.158) 42.503 18.037 ( 25.024 25.024 -8.119) 36.309 18.418 ( 15.773 15.773 0.131) 22.307 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 0.000 14.057 0.000) 14.057 2.563 ( 0.000 9.581 0.000) 9.581 2.619 ( 0.000 1.758 0.000) 1.758 2.641 ( -0.000 7.851 -0.000) 7.851 2.844 ( 0.000 -1.086 0.000) 1.086 3.485 ( 0.000 9.043 0.000) 9.043 3.612 ( 0.000 11.639 0.000) 11.639 5.347 ( 0.000 7.917 0.000) 7.917 5.416 ( -0.000 4.981 0.000) 4.981 11.229 ( -0.001 -23.812 0.000) 23.812 11.239 ( 0.001 -23.593 -0.000) 23.593 12.419 ( 0.001 -31.235 0.000) 31.235 12.429 ( -0.001 -31.459 0.000) 31.459 18.821 ( 0.000 21.843 0.000) 21.843 18.840 ( 0.000 21.327 0.000) 21.327 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 2.625 20.115 0.000) 20.286 1.775 ( 9.888 1.675 -0.000) 10.029 2.305 ( -1.827 15.570 0.000) 15.676 2.687 ( -0.784 -1.781 -0.000) 1.946 2.778 ( -1.664 8.360 0.000) 8.524 3.066 ( 10.420 -0.098 -0.000) 10.420 3.312 ( 8.454 -6.486 -0.000) 10.655 4.638 ( 2.427 14.490 0.000) 14.692 5.266 ( 2.443 4.124 0.000) 4.793 11.240 ( -6.635 9.821 0.000) 11.853 12.518 ( -24.827 28.767 0.000) 37.999 12.922 ( -9.533 -26.506 -0.000) 28.168 14.948 ( -21.644 -26.015 -0.000) 33.842 17.466 ( 22.542 18.566 -0.000) 29.204 17.889 ( 16.385 7.092 -0.000) 17.854 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 15.522 15.522 1.848) 22.029 2.544 ( 8.637 8.637 0.715) 12.235 2.621 ( 1.493 1.493 -0.399) 2.149 2.649 ( 1.553 1.553 1.124) 2.467 2.657 ( 6.721 6.721 -0.158) 9.506 3.595 ( 4.791 4.791 -4.811) 8.310 3.794 ( 0.713 0.713 4.999) 5.100 5.164 ( 12.104 12.104 -0.376) 17.121 5.547 ( 4.340 4.340 -1.843) 6.409 10.429 ( -5.718 -5.718 -0.007) 8.086 11.477 ( -1.538 -1.538 0.657) 2.272 11.696 ( -25.751 -25.751 2.289) 36.490 13.030 ( -33.869 -33.869 -0.318) 47.899 18.883 ( 16.231 16.231 -3.263) 23.184 18.993 ( 11.929 11.929 -0.041) 16.870 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -4.663 9.435 0.059) 10.525 2.591 ( 0.014 3.960 -0.186) 3.964 2.683 ( -6.128 6.959 -0.785) 9.306 2.791 ( -5.585 2.505 -1.872) 6.401 2.808 ( -4.889 8.865 -0.555) 10.139 3.589 ( -2.269 4.905 2.797) 6.085 3.844 ( 2.174 5.102 -2.221) 5.974 5.380 ( -9.580 9.021 0.430) 13.166 5.567 ( -0.973 6.239 1.543) 6.500 10.465 ( -9.355 -14.033 0.429) 16.871 11.225 ( 24.120 -23.789 -1.946) 33.934 11.557 ( -7.915 -14.379 -0.987) 16.443 12.356 ( 29.972 -32.288 0.591) 44.058 19.088 ( -9.807 16.403 2.697) 19.301 19.173 ( -5.449 13.760 -0.393) 14.805 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 14.355 -0.964 -0.000) 14.387 2.062 ( 7.665 15.575 0.000) 17.358 2.587 ( 2.212 8.542 0.000) 8.824 2.640 ( -0.631 -1.307 -0.000) 1.451 2.822 ( -1.576 2.875 0.000) 3.279 3.301 ( 12.928 -0.196 -0.000) 12.930 3.388 ( 11.004 -6.362 -0.000) 12.711 4.983 ( 6.678 10.033 0.000) 12.052 5.416 ( 3.557 2.238 -0.000) 4.203 11.267 ( -17.068 16.636 0.000) 23.835 12.119 ( -18.198 -24.028 -0.000) 30.141 12.503 ( -31.819 28.418 0.000) 42.661 13.759 ( -33.678 -32.034 0.000) 46.480 18.275 ( 25.941 9.620 -0.000) 27.667 18.375 ( 22.604 0.256 -0.000) 22.606 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 0.015 0.015 0.011) 0.023 2.743 ( 2.834 2.834 -0.392) 4.026 2.745 ( 2.653 2.653 0.116) 3.754 2.914 ( 10.903 10.903 0.085) 15.419 2.931 ( 4.990 4.990 1.964) 7.326 3.671 ( -0.577 -0.577 -1.139) 1.401 3.909 ( 4.004 4.004 0.665) 5.701 5.581 ( 7.710 7.710 -1.066) 10.955 5.661 ( 1.326 1.326 0.062) 1.876 10.345 ( 1.329 1.329 -0.599) 1.973 10.763 ( -17.952 -17.952 1.136) 25.413 11.330 ( -5.053 -5.053 0.868) 7.198 11.773 ( -24.680 -24.680 -0.635) 34.909 19.370 ( 6.729 6.729 0.040) 9.517 19.377 ( 7.555 7.555 -0.835) 10.717 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 14.051 -0.560 -0.000) 14.062 2.516 ( 13.058 6.887 -0.000) 14.763 2.608 ( -0.434 -0.773 -0.000) 0.886 2.696 ( 6.521 -5.067 -0.000) 8.258 2.864 ( -1.207 2.534 0.000) 2.807 3.475 ( 8.592 -5.244 -0.000) 10.066 3.610 ( 11.844 4.557 -0.000) 12.691 5.308 ( 9.926 4.364 -0.000) 10.843 5.452 ( 3.427 -5.711 -0.000) 6.660 11.216 ( -23.918 -20.503 0.000) 31.503 11.253 ( -23.499 23.488 0.000) 33.225 12.420 ( -32.119 27.752 0.000) 42.448 12.428 ( -30.568 -27.723 0.000) 41.267 18.787 ( 22.106 -5.651 -0.000) 22.817 18.874 ( 21.060 1.337 -0.000) 21.102 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -0.000 -0.000 0.063) 0.063 2.798 ( -0.000 -0.000 0.138) 0.138 2.801 ( -0.000 -0.000 -0.026) 0.026 3.033 ( -0.000 -0.000 2.789) 2.789 3.174 ( -0.000 -0.000 -2.895) 2.895 3.638 ( -0.000 -0.000 -0.083) 0.083 4.006 ( -0.000 -0.000 0.033) 0.033 5.682 ( -0.000 -0.000 1.386) 1.386 5.748 ( -0.000 -0.000 -1.310) 1.310 10.370 ( -0.000 -0.000 0.935) 0.935 10.416 ( -0.000 -0.000 -0.922) 0.922 11.185 ( -0.000 -0.000 0.882) 0.882 11.228 ( -0.000 -0.000 -0.878) 0.878 19.503 ( -0.000 -0.000 0.686) 0.686 19.538 ( -0.000 -0.000 -0.685) 0.685 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 10.872 -2.660 -0.000) 11.192 2.592 ( -0.222 -0.178 0.000) 0.284 2.698 ( 5.299 -6.224 -0.000) 8.174 2.821 ( 13.494 -5.090 -0.000) 14.422 2.853 ( 2.571 -4.155 -0.000) 4.886 3.517 ( 4.969 -4.128 -0.000) 6.460 3.891 ( 4.400 4.229 -0.000) 6.103 5.370 ( 6.668 -10.326 -0.000) 12.292 5.529 ( 8.563 -2.422 -0.000) 8.899 10.455 ( -14.618 -8.805 0.000) 17.065 11.273 ( -24.244 25.466 0.000) 35.161 11.582 ( -13.787 -7.737 0.000) 15.809 12.341 ( -32.707 30.137 0.000) 44.475 19.022 ( 17.689 -11.702 -0.000) 21.209 19.183 ( 13.952 -6.363 -0.000) 15.334 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 9.470 0.792 -0.126) 9.504 2.184 ( 2.682 -12.039 4.202) 13.030 2.346 ( -2.164 -6.113 -4.948) 8.157 2.630 ( 0.156 -2.082 -0.940) 2.290 2.838 ( 12.782 -4.405 -0.863) 13.548 2.926 ( -1.175 -3.550 1.083) 3.893 3.215 ( 11.247 7.872 0.514) 13.738 5.110 ( 2.464 -0.513 -1.139) 2.763 5.252 ( -0.678 -9.308 1.767) 9.499 11.542 ( -7.872 -16.610 0.210) 18.382 12.564 ( -10.420 31.846 2.843) 33.628 13.108 ( -26.725 -30.779 -0.516) 40.766 14.400 ( -24.974 29.421 0.442) 38.594 17.496 ( 23.077 -21.276 -4.532) 31.714 17.947 ( 18.166 -1.185 -0.083) 18.204 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 8.052 -9.900 2.833) 13.071 2.114 ( 11.710 -5.733 2.715) 13.318 2.182 ( 7.242 -10.025 -2.528) 12.623 2.601 ( 0.748 -1.676 -2.237) 2.894 2.759 ( -2.541 -8.237 1.021) 8.680 3.025 ( 13.498 -6.342 -2.296) 15.090 3.668 ( 14.704 8.900 1.180) 17.228 4.917 ( -0.749 -17.492 2.864) 17.741 5.190 ( 5.025 -2.567 -2.846) 6.320 11.062 ( -14.836 -6.653 0.626) 16.271 11.949 ( -23.605 -22.922 -0.333) 32.904 12.929 ( -22.548 35.654 5.037) 42.485 14.394 ( -31.604 29.171 0.025) 43.009 17.590 ( 33.518 -28.162 -6.791) 44.303 18.269 ( 20.582 -8.225 -0.554) 22.172 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 10.986 -10.986 4.872) 16.282 2.069 ( 14.158 -14.158 0.601) 20.031 2.389 ( 5.910 -5.910 -0.435) 8.369 2.531 ( 3.740 -3.740 1.409) 5.474 2.600 ( 1.448 -1.448 -2.726) 3.409 3.101 ( 10.562 -10.562 -2.727) 15.183 4.009 ( -0.433 0.433 3.198) 3.256 4.633 ( 13.400 -13.400 0.096) 18.951 5.223 ( 4.534 -4.534 -2.489) 6.879 10.783 ( -9.521 9.521 0.484) 13.474 11.463 ( 2.466 -2.466 0.050) 3.488 13.069 ( -32.884 32.884 6.157) 46.911 14.362 ( -30.211 30.211 -0.159) 42.725 17.653 ( 33.170 -33.170 -7.696) 47.537 18.401 ( 15.273 -15.273 -0.566) 21.607 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 3.568 -11.936 13.596) 18.441 1.269 ( 1.577 -18.936 7.169) 20.309 1.918 ( 11.610 -9.495 1.718) 15.096 2.090 ( 9.962 -12.739 -1.898) 16.283 2.496 ( 3.711 -12.022 -11.902) 17.319 2.796 ( -3.176 4.727 -1.127) 5.805 3.593 ( 14.249 4.279 1.130) 14.920 4.042 ( -1.693 -20.333 3.000) 20.623 5.194 ( -0.686 2.935 -3.703) 4.775 11.107 ( -2.044 0.146 0.221) 2.061 11.598 ( -14.740 -13.419 0.867) 19.952 14.324 ( 6.930 -3.094 10.452) 12.917 15.763 ( 3.642 -1.030 -12.373) 12.938 15.846 ( -2.089 1.152 -9.432) 9.729 17.548 ( 9.738 -6.511 4.454) 12.532 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -20.653 0.000 0.000) 20.653 1.667 ( -1.638 0.000 0.000) 1.638 2.340 ( -14.438 0.000 0.000) 14.438 2.697 ( 1.940 -0.000 -0.000) 1.940 2.789 ( -11.624 0.000 0.000) 11.624 2.948 ( 2.066 -0.000 -0.000) 2.066 3.216 ( 6.868 -0.000 -0.000) 6.868 4.615 ( -14.260 0.000 0.000) 14.260 5.242 ( -4.061 0.000 0.000) 4.061 11.306 ( -10.844 0.000 0.000) 10.844 12.807 ( -29.724 0.000 0.000) 29.724 13.020 ( 26.825 -0.000 -0.000) 26.825 15.189 ( 24.705 -0.000 -0.000) 24.705 17.207 ( -19.762 0.000 0.000) 19.762 17.702 ( -6.737 0.000 0.000) 6.737 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 11.230 -0.000 16.426) 19.897 1.275 ( 21.627 -0.000 5.484) 22.311 1.792 ( 26.281 -0.000 2.144) 26.369 1.941 ( 0.189 0.000 -3.799) 3.804 2.469 ( 13.174 0.000 -9.370) 16.167 2.840 ( -6.950 0.000 -1.956) 7.220 3.427 ( -3.184 0.000 -0.028) 3.184 4.063 ( 19.730 -0.000 3.556) 20.048 5.202 ( -4.037 0.000 -3.853) 5.581 11.132 ( 0.005 -0.000 0.088) 0.088 11.817 ( 17.853 -0.000 1.570) 17.922 14.115 ( 38.053 -0.000 -4.154) 38.279 15.662 ( -10.478 0.000 -11.587) 15.622 16.002 ( -13.543 0.000 0.510) 13.553 17.439 ( 1.209 -0.000 6.287) 6.402 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -1.045 0.000 -0.101) 1.050 2.161 ( 12.920 -0.000 4.064) 13.544 2.413 ( 1.861 0.000 -6.001) 6.283 2.599 ( 14.020 -0.000 -0.550) 14.031 2.682 ( -3.281 0.000 -1.268) 3.518 2.951 ( 4.187 -0.000 1.806) 4.560 3.083 ( -8.574 0.000 0.421) 8.585 5.085 ( -0.019 0.000 -1.705) 1.706 5.262 ( 9.267 -0.000 2.590) 9.622 11.621 ( 17.332 -0.000 0.109) 17.332 12.671 ( -32.560 0.000 3.056) 32.703 13.414 ( 30.530 -0.000 -0.388) 30.532 14.679 ( -28.317 0.000 0.616) 28.324 17.232 ( 23.440 0.000 -4.968) 23.960 17.739 ( 0.406 0.000 -0.211) 0.458 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 0.000 10.763 0.000) 10.763 2.595 ( 0.000 -0.378 0.000) 0.378 2.789 ( 0.000 3.982 0.000) 3.982 2.830 ( -0.000 9.970 -0.000) 9.970 2.862 ( 0.000 6.802 0.000) 6.802 3.611 ( 0.000 3.420 0.000) 3.420 3.818 ( 0.000 8.422 0.000) 8.422 5.517 ( 0.000 8.162 0.000) 8.162 5.541 ( -0.000 6.700 0.000) 6.700 10.769 ( -0.001 -19.455 0.000) 19.455 10.777 ( 0.001 -19.739 -0.000) 19.739 11.836 ( 0.002 -25.578 0.000) 25.578 11.839 ( -0.002 -25.884 -0.000) 25.884 19.204 ( 0.000 15.235 0.000) 15.235 19.214 ( 0.000 14.913 0.000) 14.913 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 9.764 -0.884 -0.000) 9.804 1.971 ( 1.611 16.626 0.000) 16.704 2.585 ( -1.992 8.691 0.000) 8.917 2.652 ( -0.496 -1.561 -0.000) 1.638 2.829 ( 1.879 -1.119 -0.000) 2.187 3.068 ( 8.270 1.067 -0.000) 8.339 3.165 ( 9.505 -7.923 -0.000) 12.375 4.888 ( 2.799 9.748 0.000) 10.142 5.363 ( 1.610 4.188 0.000) 4.487 11.527 ( -8.323 18.290 0.000) 20.095 12.401 ( -9.173 -24.270 -0.000) 25.946 13.136 ( -26.519 31.155 0.000) 40.913 14.374 ( -24.131 -29.691 -0.000) 38.260 17.772 ( 20.843 11.180 -0.000) 23.652 17.943 ( 17.726 -1.969 -0.000) 17.835 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -0.033 0.033 0.027) 0.054 2.733 ( -3.593 3.593 0.628) 5.120 2.748 ( -2.582 2.582 -0.152) 3.655 2.919 ( -7.905 7.905 -0.478) 11.190 2.979 ( -5.962 5.962 -2.785) 8.880 3.640 ( -0.595 0.595 1.874) 2.054 3.925 ( -2.844 2.844 -0.900) 4.122 5.555 ( -7.392 7.392 1.533) 10.566 5.663 ( -2.620 2.620 -0.146) 3.708 10.330 ( -1.007 1.007 0.852) 1.660 10.791 ( 18.247 -18.247 -1.601) 25.855 11.351 ( 5.036 -5.036 -1.225) 7.227 11.757 ( 24.907 -24.907 0.899) 35.236 19.345 ( -8.610 8.610 1.744) 12.301 19.383 ( -6.645 6.645 -0.617) 9.418 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 14.333 -0.459 -0.000) 14.341 2.304 ( 6.927 7.101 0.000) 9.920 2.574 ( 4.746 -8.197 -0.000) 9.472 2.620 ( -0.575 -0.503 0.000) 0.764 2.898 ( -1.719 2.997 0.000) 3.456 3.253 ( 12.672 -6.662 -0.000) 14.317 3.344 ( 13.439 4.919 -0.000) 14.311 5.135 ( 6.712 4.746 -0.000) 8.220 5.405 ( 1.164 -3.756 -0.000) 3.932 11.658 ( -18.000 -20.645 -0.000) 27.390 11.696 ( -18.478 24.851 0.000) 30.968 13.099 ( -34.009 -31.761 0.000) 46.534 13.119 ( -35.103 31.306 0.000) 47.034 18.291 ( 25.418 -8.623 -0.000) 26.841 18.399 ( 24.516 2.583 -0.000) 24.652 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 13.509 -2.038 -0.000) 13.662 2.529 ( 9.701 -9.382 -0.000) 13.496 2.530 ( 11.664 -4.362 -0.000) 12.453 2.610 ( 0.685 -0.433 -0.000) 0.810 2.851 ( -1.500 -3.703 -0.000) 3.996 3.369 ( 9.637 -5.088 -0.000) 10.898 3.746 ( 10.016 8.285 -0.000) 12.998 5.269 ( 2.847 -12.080 -0.000) 12.411 5.343 ( 8.954 -0.802 -0.000) 8.990 10.860 ( -22.819 -13.365 0.000) 26.445 11.795 ( -25.594 29.021 0.000) 38.694 11.939 ( -21.420 -19.841 0.000) 29.197 13.043 ( -35.289 32.313 0.000) 47.848 18.581 ( 25.082 -14.573 -0.000) 29.009 18.833 ( 19.867 -5.199 -0.000) 20.536 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 11.220 -11.220 -0.000) 15.868 2.589 ( 0.170 -0.170 -0.000) 0.240 2.605 ( 4.617 -4.617 -0.000) 6.530 2.630 ( 12.476 -12.476 -0.000) 17.644 2.742 ( 4.750 -4.750 -0.000) 6.718 3.418 ( 6.021 -6.021 -0.000) 8.515 3.967 ( -2.112 2.112 0.000) 2.987 5.141 ( 11.048 -11.048 -0.000) 15.624 5.433 ( 6.423 -6.423 -0.000) 9.084 10.428 ( -6.561 6.561 0.000) 9.279 11.516 ( -0.889 0.889 0.000) 1.257 11.832 ( -28.838 28.838 0.000) 40.784 13.011 ( -34.194 34.194 0.000) 48.358 18.692 ( 20.488 -20.488 -0.000) 28.974 18.985 ( 12.773 -12.773 -0.000) 18.064 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 6.923 -0.914 0.888) 7.039 1.928 ( 4.764 -10.519 5.158) 12.647 2.146 ( -3.410 -13.458 -3.585) 14.339 2.531 ( 7.869 -6.669 -4.240) 11.152 2.778 ( 5.927 -4.408 -0.584) 7.409 2.812 ( -0.303 -5.814 0.190) 5.825 3.373 ( 12.200 7.246 0.509) 14.199 4.951 ( -1.793 -16.502 4.240) 17.132 5.114 ( 2.374 -1.819 -2.863) 4.140 11.270 ( -6.058 -9.710 0.491) 11.456 12.500 ( -25.886 -27.947 -0.244) 38.094 13.289 ( -12.052 38.714 6.403) 41.049 14.968 ( -22.612 25.758 0.351) 34.277 16.932 ( 27.701 -34.121 -8.825) 44.827 17.872 ( 16.501 -5.797 -0.742) 17.505 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 5.211 -9.505 6.749) 12.769 1.825 ( 8.545 -17.312 0.797) 19.323 2.156 ( 13.303 1.698 -0.152) 13.412 2.544 ( 0.257 -11.901 0.451) 11.913 2.552 ( 2.407 -4.415 -5.201) 7.234 2.870 ( 10.288 -8.088 -1.826) 13.214 3.838 ( 15.621 7.425 1.777) 17.387 4.508 ( -0.370 -21.789 1.668) 21.856 5.143 ( 3.054 -1.766 -2.381) 4.256 11.010 ( -9.803 1.100 0.640) 9.885 11.562 ( -13.616 -14.093 -0.241) 19.598 13.701 ( -27.422 38.982 9.431) 48.585 14.951 ( -27.076 25.032 -0.013) 36.875 16.890 ( 40.301 -40.131 -11.569) 58.039 18.061 ( 17.318 -11.631 -0.447) 20.865 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 12.624 -12.624 6.981) 19.169 1.078 ( 8.250 -8.250 16.550) 20.250 1.542 ( 17.819 -17.819 11.049) 27.516 2.010 ( 2.502 -2.502 -1.935) 4.033 2.253 ( 9.501 -9.501 -11.483) 17.675 2.927 ( -7.630 7.630 -2.406) 11.056 3.658 ( 7.787 -7.787 -0.276) 11.016 3.673 ( 4.867 -4.867 1.495) 7.043 5.260 ( -3.115 3.115 -3.888) 5.876 11.119 ( -1.276 1.276 0.007) 1.804 11.458 ( -0.079 0.079 1.696) 1.700 13.500 ( 60.523 -60.523 -19.823) 87.858 15.987 ( -16.378 16.378 -0.201) 23.163 16.068 ( -10.543 10.543 0.263) 14.912 17.534 ( -6.208 6.208 9.474) 12.917 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.810 -0.000 -0.000) 0.810 1.962 ( -17.425 0.000 0.000) 17.425 2.634 ( -13.594 0.000 0.000) 13.594 2.658 ( 1.737 -0.000 -0.000) 1.737 2.768 ( 9.983 -0.000 -0.000) 9.983 2.994 ( -3.871 0.000 0.000) 3.871 3.056 ( 8.812 -0.000 -0.000) 8.812 4.861 ( -9.555 0.000 0.000) 9.555 5.347 ( -4.957 0.000 0.000) 4.957 11.612 ( -18.991 0.000 0.000) 18.991 12.495 ( 24.435 -0.000 -0.000) 24.435 13.437 ( -31.369 0.000 0.000) 31.369 14.642 ( 28.394 -0.000 -0.000) 28.394 17.535 ( -12.034 0.000 0.000) 12.034 17.741 ( 2.968 -0.000 -0.000) 2.968 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 21.307 -0.000 7.909) 22.728 0.884 ( 21.528 -0.000 9.811) 23.659 1.361 ( 11.356 -0.000 22.025) 24.780 1.952 ( -0.743 0.000 -2.987) 3.078 2.166 ( 15.411 0.000 -8.345) 17.525 3.039 ( -12.492 0.000 -3.703) 13.030 3.476 ( -1.588 0.000 -0.230) 1.605 3.700 ( 15.036 -0.000 0.165) 15.037 5.298 ( -5.096 0.000 -3.613) 6.247 11.148 ( -1.089 0.000 -0.080) 1.092 11.535 ( 9.405 -0.000 2.202) 9.660 12.646 ( 88.337 0.000 -20.997) 90.798 16.127 ( -18.233 0.000 0.840) 18.253 16.213 ( -6.935 0.000 0.426) 6.948 17.662 ( -24.188 -0.000 9.922) 26.144 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -1.787 -0.000 0.476) 1.850 1.890 ( 12.429 -0.000 5.677) 13.664 2.281 ( 16.921 -0.000 -1.025) 16.952 2.331 ( 6.683 0.000 -8.003) 10.427 2.723 ( -0.335 0.000 -0.940) 0.998 2.828 ( 7.587 -0.000 0.865) 7.636 3.236 ( -6.444 0.000 0.323) 6.452 4.971 ( 15.974 -0.000 4.652) 16.638 5.091 ( 1.674 0.000 -2.832) 3.290 11.330 ( 10.828 -0.000 0.363) 10.835 12.807 ( 28.348 -0.000 -0.003) 28.348 13.412 ( -39.837 0.000 7.083) 40.462 15.222 ( -24.439 0.000 0.552) 24.446 16.613 ( 37.505 0.000 -9.916) 38.794 17.682 ( 4.774 -0.000 -0.881) 4.855 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 0.000 -0.244 0.000) 0.244 2.741 ( 0.000 5.719 0.000) 5.719 2.801 ( 0.000 -0.101 0.000) 0.101 3.019 ( 0.000 7.557 0.000) 7.557 3.033 ( 0.000 6.624 0.000) 6.624 3.641 ( 0.000 0.045 0.000) 0.045 3.956 ( 0.000 4.828 0.000) 4.828 5.660 ( 0.000 5.216 -0.000) 5.216 5.664 ( -0.000 4.725 0.000) 4.725 10.476 ( -0.004 -8.792 0.000) 8.792 10.479 ( 0.004 -9.019 -0.000) 9.019 11.391 ( 0.039 -16.804 0.005) 16.804 11.391 ( -0.039 -16.767 -0.005) 16.767 19.439 ( -0.000 7.700 0.000) 7.700 19.445 ( 0.000 7.566 -0.000) 7.566 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 9.706 -0.354 -0.000) 9.713 2.238 ( -0.031 8.393 0.000) 8.393 2.514 ( 1.170 -11.788 -0.000) 11.846 2.630 ( -0.368 -0.394 -0.000) 0.539 2.917 ( 0.543 6.129 0.000) 6.153 2.990 ( 11.609 -8.870 -0.000) 14.610 3.101 ( 8.664 2.773 -0.000) 9.097 5.036 ( 3.025 4.733 0.000) 5.617 5.396 ( -0.007 -1.705 -0.000) 1.705 11.932 ( -8.758 -21.240 -0.000) 22.975 11.984 ( -9.451 26.102 0.000) 27.760 13.744 ( -26.045 -31.375 -0.000) 40.776 13.780 ( -26.540 31.270 0.000) 41.014 17.803 ( 20.039 -11.804 -0.000) 23.258 17.926 ( 19.526 4.008 -0.000) 19.933 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 13.700 -0.260 -0.000) 13.702 2.329 ( 6.435 -4.375 -0.000) 7.781 2.345 ( 7.484 -12.462 -0.000) 14.537 2.614 ( -0.383 -0.717 -0.000) 0.813 2.894 ( -2.348 -3.360 -0.000) 4.099 3.124 ( 13.914 -5.782 -0.000) 15.067 3.492 ( 13.973 8.748 -0.000) 16.486 5.183 ( 6.291 0.255 -0.000) 6.296 5.251 ( -0.734 -11.337 -0.000) 11.361 11.290 ( -17.237 -14.793 0.000) 22.714 12.274 ( -20.145 31.404 0.000) 37.310 12.477 ( -30.623 -28.554 0.000) 41.870 13.768 ( -34.701 31.558 0.000) 46.905 18.015 ( 29.209 -18.510 -0.000) 34.581 18.387 ( 22.907 -3.514 -0.000) 23.175 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 11.322 -11.180 -0.000) 15.911 2.356 ( 12.864 -12.146 -0.000) 17.692 2.418 ( 12.383 -1.062 -0.000) 12.429 2.587 ( 0.141 -1.256 -0.000) 1.264 2.723 ( -1.641 -8.420 -0.000) 8.578 3.253 ( 10.297 -6.779 -0.000) 12.328 3.924 ( 7.267 8.404 0.000) 11.110 4.968 ( 4.771 -16.715 -0.000) 17.383 5.289 ( 7.128 -4.033 -0.000) 8.190 10.700 ( -18.305 -1.748 0.000) 18.388 11.616 ( -9.358 -11.701 -0.000) 14.983 12.433 ( -29.010 33.049 0.000) 43.975 13.714 ( -34.084 32.595 0.000) 47.161 18.183 ( 29.076 -24.440 -0.000) 37.983 18.667 ( 18.047 -10.900 -0.000) 21.083 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.107 -7.873 8.428) 11.533 1.735 ( 1.408 -16.455 2.810) 16.752 1.930 ( 6.332 -1.474 -2.362) 6.917 2.335 ( 14.046 -13.314 -7.576) 20.784 2.597 ( -1.950 -11.146 -0.313) 11.319 2.751 ( 1.884 -1.293 -0.827) 2.430 3.506 ( 14.004 5.701 0.481) 15.128 4.549 ( -2.222 -21.829 3.096) 22.159 5.099 ( 1.288 0.299 -2.390) 2.731 11.140 ( -3.595 -3.345 0.392) 4.926 11.979 ( -22.888 -22.297 0.085) 31.953 14.137 ( -14.077 42.448 12.880) 46.539 15.446 ( -19.788 20.610 0.341) 28.573 16.090 ( 34.048 -47.314 -16.299) 60.527 17.728 ( 13.910 -7.607 -0.219) 15.856 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 13.600 -13.600 2.046) 19.341 1.569 ( 3.642 -3.642 10.642) 11.823 2.151 ( 5.372 -5.372 -0.723) 7.632 2.288 ( 11.484 -11.484 1.243) 16.288 2.399 ( 8.890 -8.890 -9.449) 15.728 2.760 ( 1.797 -1.797 -0.398) 2.572 3.930 ( 4.384 -4.384 2.598) 6.723 4.087 ( 12.618 -12.618 0.006) 17.844 5.124 ( 0.171 -0.171 -2.466) 2.478 11.066 ( -2.949 2.949 0.453) 4.195 11.417 ( -1.381 1.381 0.082) 1.955 14.454 ( -30.567 30.567 16.547) 46.287 15.421 ( -21.044 21.044 -0.005) 29.760 15.979 ( 45.883 -45.883 -19.811) 67.845 17.813 ( 11.988 -11.988 0.283) 16.956 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.326 -0.000 -0.000) 0.326 2.254 ( -10.162 0.000 0.000) 10.162 2.509 ( 14.370 -0.000 -0.000) 14.370 2.634 ( 0.171 -0.000 -0.000) 0.171 2.852 ( 11.188 -0.000 -0.000) 11.188 2.887 ( -11.052 0.000 0.000) 11.052 3.026 ( 0.672 -0.000 -0.000) 0.672 5.006 ( -4.677 0.000 0.000) 4.677 5.397 ( 0.884 -0.000 -0.000) 0.884 12.021 ( 21.587 -0.000 -0.000) 21.587 12.081 ( -26.641 0.000 0.000) 26.641 14.037 ( 30.399 -0.000 -0.000) 30.399 14.077 ( -30.758 0.000 0.000) 30.758 17.575 ( 13.396 -0.000 -0.000) 13.396 17.704 ( -4.666 0.000 0.000) 4.666 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.000 -0.000 11.641) 11.641 0.545 ( -0.000 -0.000 11.641) 11.641 1.274 ( -0.000 -0.000 30.052) 30.052 1.961 ( 0.000 0.000 -2.718) 2.718 1.961 ( 0.000 0.000 -2.718) 2.718 3.253 ( 0.000 0.000 -8.910) 8.910 3.492 ( 0.000 0.000 -0.306) 0.306 3.492 ( 0.000 0.000 -0.306) 0.306 5.372 ( 0.000 0.000 -3.164) 3.164 11.164 ( 0.000 0.000 -0.035) 0.035 11.438 ( -0.000 -0.000 2.440) 2.440 11.438 ( -0.000 -0.000 2.440) 2.440 16.284 ( -0.000 -0.000 0.397) 0.397 16.284 ( -0.000 -0.000 0.397) 0.397 18.049 ( -0.000 -0.000 0.433) 0.433 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 8.988 -0.000 10.410) 13.753 1.697 ( 4.522 -0.000 4.382) 6.297 1.938 ( 13.349 0.000 -4.370) 14.046 2.117 ( 14.287 0.000 -8.915) 16.841 2.618 ( 11.214 -0.000 -0.586) 11.229 2.739 ( -0.385 0.000 -1.188) 1.249 3.349 ( -4.608 0.000 0.161) 4.611 4.574 ( 21.698 -0.000 3.518) 21.981 5.087 ( -1.020 0.000 -2.439) 2.644 11.176 ( 4.434 -0.000 0.249) 4.441 12.268 ( 23.830 -0.000 0.534) 23.836 14.273 ( -40.358 -0.000 14.972) 43.046 15.673 ( -19.392 0.000 0.452) 19.397 15.695 ( 49.643 0.000 -19.261) 53.249 17.567 ( 5.595 -0.000 -0.104) 5.596 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -0.000 -0.000 0.000) 0.000 2.800 ( 0.000 0.000 -0.089) 0.089 2.800 ( -0.000 -0.000 0.089) 0.089 3.103 ( -0.000 -0.000 -4.041) 4.041 3.103 ( -0.000 -0.000 4.041) 4.041 3.637 ( 0.000 0.000 0.000) 0.000 4.007 ( -0.000 -0.000 0.000) 0.000 5.715 ( -0.000 -0.000 -1.904) 1.904 5.715 ( 0.000 0.000 1.904) 1.904 10.393 ( 0.000 0.000 -1.313) 1.313 10.393 ( -0.000 -0.000 1.313) 1.313 11.207 ( 0.000 0.000 -1.244) 1.244 11.207 ( -0.000 -0.000 1.244) 1.244 19.518 ( 0.000 0.000 0.000) 0.000 19.523 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 9.456 0.832 -0.000) 9.492 2.237 ( 3.078 -13.937 -0.000) 14.273 2.285 ( -2.009 -3.665 -0.000) 4.180 2.619 ( 0.125 -2.553 -0.000) 2.556 2.829 ( 13.723 -5.549 -0.000) 14.803 2.940 ( -2.126 -3.282 -0.000) 3.910 3.220 ( 11.238 7.788 -0.000) 13.672 5.089 ( 2.920 0.780 -0.000) 3.022 5.278 ( -1.361 -9.949 -0.000) 10.042 11.544 ( -7.785 -16.330 -0.000) 18.091 12.593 ( -10.615 33.310 0.000) 34.960 13.103 ( -26.806 -30.806 -0.000) 40.836 14.405 ( -25.119 29.373 0.000) 38.649 17.449 ( 23.455 -23.010 -0.000) 32.857 17.946 ( 18.266 -1.803 -0.000) 18.355 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 8.628 -7.340 -0.000) 11.328 2.146 ( 6.694 -12.905 -0.000) 14.537 2.154 ( 12.037 -3.510 -0.000) 12.538 2.576 ( 1.383 -2.940 -0.000) 3.249 2.770 ( -2.581 -8.434 -0.000) 8.820 3.004 ( 13.364 -6.526 -0.000) 14.872 3.679 ( 15.173 9.163 -0.000) 17.725 4.946 ( -1.668 -18.149 -0.000) 18.225 5.160 ( 5.099 -2.027 -0.000) 5.487 11.068 ( -14.877 -6.594 0.000) 16.273 11.945 ( -23.459 -22.913 0.000) 32.792 12.980 ( -23.313 37.445 0.000) 44.109 14.394 ( -31.742 29.135 0.000) 43.086 17.520 ( 34.561 -30.059 -0.000) 45.804 18.263 ( 20.670 -8.366 -0.000) 22.298 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 10.000 -10.000 -0.000) 14.142 2.075 ( 14.033 -14.033 -0.000) 19.846 2.385 ( 5.915 -5.915 -0.000) 8.364 2.557 ( 4.535 -4.535 -0.000) 6.414 2.559 ( 1.791 -1.791 -0.000) 2.533 3.076 ( 10.485 -10.485 -0.000) 14.828 4.040 ( -0.478 0.478 0.000) 0.676 4.634 ( 13.360 -13.360 -0.000) 18.894 5.197 ( 4.473 -4.473 -0.000) 6.325 10.788 ( -9.623 9.623 0.000) 13.609 11.464 ( 2.625 -2.625 -0.000) 3.712 13.132 ( -34.407 34.407 0.000) 48.659 14.361 ( -30.243 30.243 0.000) 42.771 17.574 ( 34.858 -34.858 -0.000) 49.296 18.395 ( 15.285 -15.285 -0.000) 21.616 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 1.632 -20.322 3.099) 20.621 1.532 ( 1.419 -5.342 13.823) 14.887 1.942 ( 10.699 -3.027 0.439) 11.128 2.013 ( 13.588 -12.677 -6.838) 19.801 2.340 ( -0.577 -13.490 -3.158) 13.867 2.767 ( -1.537 2.833 -1.760) 3.672 3.605 ( 15.811 3.944 0.271) 16.298 4.086 ( -2.457 -22.530 1.502) 22.713 5.129 ( -0.500 2.579 -2.635) 3.720 11.111 ( -1.810 -0.162 0.145) 1.823 11.613 ( -15.403 -12.655 0.631) 19.945 14.525 ( 30.331 -38.797 9.463) 50.147 15.429 ( -1.652 15.965 -14.730) 21.786 15.818 ( -16.592 14.967 0.009) 22.345 17.601 ( 7.921 -3.359 1.387) 8.715 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -1.090 0.000 0.000) 1.090 2.209 ( 14.237 -0.000 -0.000) 14.237 2.347 ( 0.942 -0.000 -0.000) 0.942 2.594 ( 14.113 -0.000 -0.000) 14.113 2.668 ( -2.943 0.000 0.000) 2.943 2.972 ( 4.543 -0.000 -0.000) 4.543 3.087 ( -8.550 0.000 0.000) 8.550 5.060 ( -0.929 0.000 0.000) 0.929 5.293 ( 9.376 -0.000 -0.000) 9.376 11.622 ( 17.062 -0.000 -0.000) 17.062 12.702 ( -34.069 0.000 0.000) 34.069 13.410 ( 30.386 -0.000 -0.000) 30.386 14.685 ( -28.304 0.000 0.000) 28.304 17.182 ( 25.416 -0.000 -0.000) 25.416 17.737 ( 1.083 -0.000 -0.000) 1.083 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 21.317 -0.000 4.866) 21.866 1.465 ( 14.937 -0.000 10.961) 18.527 1.816 ( 10.635 -0.000 -0.354) 10.641 1.863 ( -1.316 0.000 -3.750) 3.975 2.350 ( 14.406 -0.000 -2.575) 14.634 2.790 ( -4.729 0.000 -2.924) 5.560 3.427 ( -2.978 0.000 -0.020) 2.978 4.113 ( 22.492 -0.000 1.620) 22.550 5.136 ( -3.798 0.000 -2.683) 4.650 11.133 ( 0.212 -0.000 0.055) 0.219 11.844 ( 17.205 -0.000 1.108) 17.241 14.046 ( 70.352 -0.000 -2.649) 70.402 15.512 ( -36.880 0.000 -4.434) 37.146 16.011 ( -13.449 0.000 0.361) 13.454 17.516 ( -2.976 -0.000 2.081) 3.632 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 7.497 0.649 -0.000) 7.525 1.983 ( 4.121 -9.607 -0.000) 10.453 2.107 ( -3.061 -13.270 -0.000) 13.619 2.487 ( 8.714 -9.215 -0.000) 12.682 2.771 ( 7.061 -1.634 -0.000) 7.247 2.818 ( -1.843 -8.382 -0.000) 8.582 3.378 ( 12.366 7.247 -0.000) 14.333 4.994 ( -2.215 -17.445 -0.000) 17.585 5.084 ( 2.376 -0.819 -0.000) 2.514 11.275 ( -5.946 -9.687 -0.000) 11.366 12.497 ( -26.056 -27.853 -0.000) 38.141 13.355 ( -12.661 41.163 0.000) 43.066 14.972 ( -22.779 25.726 0.000) 34.362 16.842 ( 28.645 -36.847 -0.000) 46.672 17.864 ( 16.613 -5.852 -0.000) 17.613 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 4.239 -7.436 -0.000) 8.560 1.833 ( 8.394 -16.662 -0.000) 18.657 2.156 ( 13.393 1.516 -0.000) 13.478 2.484 ( 6.920 -6.966 -0.000) 9.819 2.559 ( -2.181 -11.683 -0.000) 11.885 2.854 ( 9.487 -7.275 -0.000) 11.955 3.855 ( 16.544 7.715 -0.000) 18.255 4.524 ( -1.355 -22.434 -0.000) 22.475 5.118 ( 3.025 -1.709 -0.000) 3.474 11.016 ( -9.777 1.069 0.000) 9.835 11.559 ( -13.593 -14.013 -0.000) 19.522 13.799 ( -29.270 41.842 0.000) 51.064 14.951 ( -27.212 25.028 0.000) 36.971 16.770 ( 42.600 -43.284 -0.000) 60.731 18.056 ( 17.232 -11.430 -0.000) 20.678 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 10.678 -10.678 4.667) 15.806 1.322 ( 16.746 -16.746 8.861) 25.285 1.755 ( 2.992 -2.992 7.846) 8.914 1.974 ( 3.065 -3.065 -1.587) 4.616 2.100 ( 6.895 -6.895 -3.149) 10.247 2.857 ( -5.342 5.342 -4.283) 8.684 3.654 ( 7.840 -7.840 -0.185) 11.090 3.682 ( 6.859 -6.859 -0.154) 9.702 5.195 ( -3.401 3.401 -2.556) 5.447 11.119 ( -1.227 1.227 0.005) 1.735 11.487 ( -0.616 0.616 1.199) 1.482 13.253 ( 65.011 -65.011 -7.096) 92.213 15.988 ( -19.712 19.712 0.137) 27.877 16.072 ( -10.646 10.646 0.186) 15.056 17.647 ( -7.791 7.791 3.076) 11.439 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -2.485 0.000 0.000) 2.485 1.950 ( 10.408 -0.000 -0.000) 10.408 2.249 ( 8.308 -0.000 -0.000) 8.308 2.271 ( 17.461 -0.000 -0.000) 17.461 2.713 ( -1.040 0.000 0.000) 1.040 2.838 ( 8.526 -0.000 -0.000) 8.526 3.240 ( -6.377 0.000 0.000) 6.377 5.018 ( 17.127 -0.000 -0.000) 17.127 5.060 ( 0.434 -0.000 -0.000) 0.434 11.334 ( 10.820 -0.000 -0.000) 10.820 12.807 ( 28.111 -0.000 -0.000) 28.111 13.486 ( -42.604 0.000 0.000) 42.604 15.228 ( -24.394 0.000 0.000) 24.394 16.511 ( 40.744 -0.000 -0.000) 40.744 17.673 ( 4.783 -0.000 -0.000) 4.783 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 18.723 -0.000 5.463) 19.504 1.028 ( 23.380 -0.000 5.274) 23.968 1.752 ( -1.699 -0.000 15.583) 15.675 1.895 ( -1.335 0.000 -2.515) 2.847 2.062 ( 12.451 -0.000 -1.935) 12.600 2.930 ( -8.413 0.000 -6.632) 10.712 3.472 ( -1.464 0.000 -0.160) 1.472 3.693 ( 17.211 -0.000 -0.596) 17.222 5.238 ( -5.751 0.000 -2.376) 6.222 11.147 ( -1.046 0.000 -0.048) 1.047 11.573 ( 9.013 -0.000 1.552) 9.146 12.411 ( 77.002 -0.000 -5.998) 77.235 16.138 ( -17.775 0.000 0.371) 17.779 16.220 ( -6.886 0.000 0.301) 6.893 17.774 ( -20.483 0.000 2.921) 20.690 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.502 -3.430 -0.000) 3.466 1.767 ( -2.374 -19.125 -0.000) 19.272 1.906 ( 9.732 1.237 -0.000) 9.810 2.247 ( 14.796 -14.821 -0.000) 20.943 2.603 ( -1.722 -12.394 -0.000) 12.513 2.740 ( 2.269 -1.058 -0.000) 2.504 3.511 ( 14.324 5.645 -0.000) 15.396 4.580 ( -2.633 -22.445 -0.000) 22.599 5.074 ( 1.330 0.238 -0.000) 1.351 11.144 ( -3.458 -3.446 0.000) 4.882 11.980 ( -23.176 -22.077 0.000) 32.008 14.277 ( -16.334 48.241 0.000) 50.931 15.450 ( -20.020 20.782 0.000) 28.857 15.916 ( 37.055 -53.964 -0.000) 65.461 17.724 ( 13.828 -7.099 -0.000) 15.544 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 13.055 -13.055 -0.000) 18.462 1.688 ( 0.927 -0.927 -0.000) 1.311 2.144 ( 5.524 -5.524 -0.000) 7.813 2.248 ( 16.054 -16.054 -0.000) 22.704 2.349 ( 5.757 -5.757 -0.000) 8.141 2.754 ( 2.139 -2.139 -0.000) 3.026 3.955 ( 4.798 -4.798 -0.000) 6.786 4.087 ( 12.677 -12.677 -0.000) 17.929 5.098 ( 0.262 -0.262 -0.000) 0.371 11.071 ( -2.773 2.773 0.000) 3.921 11.418 ( -1.646 1.646 0.000) 2.328 14.644 ( -38.480 38.480 0.000) 54.420 15.421 ( -21.090 21.090 0.000) 29.825 15.757 ( 54.572 -54.572 -0.000) 77.177 17.815 ( 11.544 -11.544 -0.000) 16.325 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -3.181 0.000 0.000) 3.181 1.801 ( 3.826 -0.000 -0.000) 3.826 1.879 ( 20.649 -0.000 -0.000) 20.649 2.000 ( 16.273 -0.000 -0.000) 16.273 2.621 ( 12.527 -0.000 -0.000) 12.527 2.721 ( -0.409 0.000 0.000) 0.409 3.351 ( -4.519 0.000 0.000) 4.519 4.608 ( 22.363 -0.000 -0.000) 22.363 5.061 ( -0.911 0.000 0.000) 0.911 11.179 ( 4.530 -0.000 -0.000) 4.530 12.273 ( 23.541 -0.000 -0.000) 23.541 14.446 ( -50.427 0.000 0.000) 50.427 15.479 ( 60.681 -0.000 -0.000) 60.681 15.678 ( -19.341 0.000 0.000) 19.341 17.565 ( 4.888 -0.000 -0.000) 4.888 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -0.000 -0.000 6.796) 6.796 0.727 ( -0.000 -0.000 6.796) 6.796 1.792 ( -0.000 -0.000 22.225) 22.225 1.910 ( 0.000 0.000 -2.218) 2.218 1.910 ( 0.000 0.000 -2.218) 2.218 3.052 ( 0.000 0.000 -10.958) 10.958 3.487 ( 0.000 0.000 -0.213) 0.213 3.487 ( 0.000 0.000 -0.213) 0.213 5.317 ( 0.000 0.000 -2.225) 2.225 11.163 ( 0.000 0.000 -0.025) 0.025 11.480 ( -0.000 -0.000 1.719) 1.719 11.480 ( -0.000 -0.000 1.719) 1.719 16.291 ( -0.000 -0.000 0.281) 0.281 16.291 ( -0.000 -0.000 0.281) 0.281 18.056 ( -0.000 -0.000 0.306) 0.306 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.972 -19.677 -0.000) 19.701 1.724 ( -3.667 1.924 0.000) 4.141 1.873 ( 18.936 -21.230 -0.000) 28.448 1.951 ( 9.684 2.214 -0.000) 9.934 2.327 ( -0.865 -13.737 -0.000) 13.764 2.745 ( -0.538 1.727 0.000) 1.809 3.608 ( 16.208 3.761 -0.000) 16.639 4.100 ( -2.601 -23.464 -0.000) 23.608 5.102 ( -0.453 2.519 0.000) 2.560 11.112 ( -1.716 -0.286 0.000) 1.739 11.620 ( -15.674 -12.342 0.000) 19.950 14.635 ( 50.319 -69.816 -0.000) 86.060 15.269 ( -20.438 45.720 0.000) 50.080 15.819 ( -16.847 15.128 0.000) 22.643 17.613 ( 7.414 -2.439 -0.000) 7.805 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 22.186 -0.000 -0.000) 22.186 1.584 ( 23.665 -0.000 -0.000) 23.665 1.796 ( -2.987 0.000 0.000) 2.987 1.820 ( -2.881 0.000 0.000) 2.881 2.339 ( 14.392 -0.000 -0.000) 14.392 2.753 ( -3.095 0.000 0.000) 3.095 3.426 ( -2.893 0.000 0.000) 2.893 4.128 ( 23.695 -0.000 -0.000) 23.695 5.108 ( -3.817 0.000 0.000) 3.817 11.134 ( 0.293 -0.000 -0.000) 0.293 11.855 ( 16.938 -0.000 -0.000) 16.938 14.020 ( 80.406 -0.000 -0.000) 80.406 15.472 ( -45.846 0.000 0.000) 45.846 16.015 ( -13.411 0.000 0.000) 13.411 17.534 ( -4.154 0.000 0.000) 4.154 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 9.964 -9.964 -0.000) 14.091 1.415 ( 22.041 -22.041 -0.000) 31.171 1.805 ( -4.852 4.852 0.000) 6.862 1.957 ( 3.329 -3.329 -0.000) 4.708 2.106 ( 5.156 -5.156 -0.000) 7.292 2.803 ( -3.388 3.388 0.000) 4.792 3.652 ( 7.864 -7.864 -0.000) 11.122 3.679 ( 7.554 -7.554 -0.000) 10.683 5.169 ( -3.537 3.537 0.000) 5.003 11.119 ( -1.207 1.207 0.000) 1.707 11.500 ( -0.837 0.837 0.000) 1.183 13.188 ( 65.341 -65.341 -0.000) 92.406 15.990 ( -20.476 20.476 0.000) 28.957 16.074 ( -10.688 10.688 0.000) 15.115 17.674 ( -8.086 8.086 0.000) 11.436 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 18.045 -0.000 -0.000) 18.045 1.081 ( 23.158 -0.000 -0.000) 23.158 1.869 ( -1.693 0.000 0.000) 1.693 1.886 ( -3.757 0.000 0.000) 3.757 2.082 ( 8.485 -0.000 -0.000) 8.485 2.846 ( -5.289 0.000 0.000) 5.289 3.470 ( -1.413 0.000 0.000) 1.413 3.686 ( 17.773 -0.000 -0.000) 17.773 5.214 ( -5.958 0.000 0.000) 5.958 11.146 ( -1.034 0.000 0.000) 1.034 11.589 ( 8.852 -0.000 -0.000) 8.852 12.359 ( 73.215 -0.000 -0.000) 73.215 16.142 ( -17.678 0.000 0.000) 17.678 16.223 ( -6.866 0.000 0.000) 6.866 17.800 ( -19.481 0.000 0.000) 19.481 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.000 -0.000 0.000) 0.000 0.795 ( -0.000 -0.000 0.000) 0.000 1.886 ( -0.000 -0.000 0.000) 0.000 1.886 ( -0.000 -0.000 0.000) 0.000 2.040 ( -0.000 -0.000 0.000) 0.000 2.915 ( -0.000 -0.000 0.000) 0.000 3.485 ( -0.000 -0.000 0.000) 0.000 3.485 ( -0.000 -0.000 0.000) 0.000 5.294 ( -0.000 -0.000 0.000) 0.000 11.163 ( -0.000 -0.000 0.000) 0.000 11.498 ( -0.000 -0.000 0.000) 0.000 11.498 ( -0.000 -0.000 0.000) 0.000 16.294 ( -0.000 -0.000 0.000) 0.000 16.294 ( -0.000 -0.000 0.000) 0.000 18.060 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 908.677 908.677 662.581 -0.000 -0.000 -0.000 3/17280 20.0 233.416 233.416 107.831 -0.000 -0.000 -0.000 3/17280 30.0 141.508 141.508 49.845 -0.000 -0.000 -0.000 3/17280 40.0 107.593 107.593 32.752 -0.000 -0.000 -0.000 3/17280 50.0 87.619 87.619 24.632 -0.000 -0.000 -0.000 3/17280 60.0 74.105 74.105 19.849 -0.000 -0.000 -0.000 3/17280 70.0 64.358 64.358 16.674 -0.000 -0.000 -0.000 3/17280 80.0 56.997 56.997 14.398 -0.000 -0.000 -0.000 3/17280 90.0 51.224 51.224 12.678 -0.000 -0.000 -0.000 3/17280 100.0 46.553 46.553 11.327 -0.000 -0.000 -0.000 3/17280 110.0 42.681 42.681 10.235 -0.000 -0.000 -0.000 3/17280 120.0 39.409 39.409 9.333 -0.000 -0.000 -0.000 3/17280 130.0 36.603 36.603 8.575 -0.000 -0.000 -0.000 3/17280 140.0 34.169 34.169 7.929 -0.000 -0.000 -0.000 3/17280 150.0 32.038 32.038 7.372 -0.000 -0.000 -0.000 3/17280 160.0 30.156 30.156 6.887 -0.000 -0.000 -0.000 3/17280 170.0 28.483 28.483 6.462 -0.000 -0.000 -0.000 3/17280 180.0 26.987 26.987 6.086 -0.000 -0.000 -0.000 3/17280 190.0 25.640 25.640 5.751 -0.000 -0.000 -0.000 3/17280 200.0 24.423 24.423 5.451 -0.000 -0.000 -0.000 3/17280 210.0 23.316 23.316 5.181 -0.000 -0.000 -0.000 3/17280 220.0 22.307 22.307 4.936 -0.000 -0.000 -0.000 3/17280 230.0 21.381 21.381 4.714 -0.000 -0.000 -0.000 3/17280 240.0 20.531 20.531 4.511 -0.000 -0.000 -0.000 3/17280 250.0 19.746 19.746 4.325 -0.000 -0.000 -0.000 3/17280 260.0 19.019 19.019 4.154 -0.000 -0.000 -0.000 3/17280 270.0 18.344 18.344 3.996 -0.000 -0.000 -0.000 3/17280 280.0 17.716 17.716 3.849 -0.000 -0.000 -0.000 3/17280 290.0 17.130 17.130 3.713 -0.000 -0.000 -0.000 3/17280 300.0 16.582 16.582 3.587 -0.000 -0.000 -0.000 3/17280 310.0 16.068 16.068 3.469 -0.000 -0.000 -0.000 3/17280 320.0 15.585 15.585 3.358 -0.000 -0.000 -0.000 3/17280 330.0 15.130 15.130 3.255 -0.000 -0.000 -0.000 3/17280 340.0 14.701 14.701 3.158 -0.000 -0.000 -0.000 3/17280 350.0 14.296 14.296 3.066 -0.000 -0.000 -0.000 3/17280 360.0 13.913 13.913 2.980 -0.000 -0.000 -0.000 3/17280 370.0 13.549 13.549 2.898 -0.000 -0.000 -0.000 3/17280 380.0 13.205 13.205 2.821 -0.000 -0.000 -0.000 3/17280 390.0 12.877 12.877 2.748 -0.000 -0.000 -0.000 3/17280 400.0 12.565 12.565 2.678 -0.000 -0.000 -0.000 3/17280 410.0 12.268 12.268 2.612 -0.000 -0.000 -0.000 3/17280 420.0 11.985 11.985 2.550 -0.000 -0.000 -0.000 3/17280 430.0 11.715 11.715 2.490 -0.000 -0.000 -0.000 3/17280 440.0 11.456 11.456 2.433 -0.000 -0.000 -0.000 3/17280 450.0 11.209 11.209 2.378 -0.000 -0.000 -0.000 3/17280 460.0 10.972 10.972 2.326 -0.000 -0.000 -0.000 3/17280 470.0 10.745 10.745 2.277 -0.000 -0.000 -0.000 3/17280 480.0 10.527 10.527 2.229 -0.000 -0.000 -0.000 3/17280 490.0 10.318 10.318 2.183 -0.000 -0.000 -0.000 3/17280 500.0 10.116 10.116 2.139 -0.000 -0.000 -0.000 3/17280 510.0 9.923 9.923 2.097 -0.000 -0.000 -0.000 3/17280 520.0 9.737 9.737 2.057 -0.000 -0.000 -0.000 3/17280 530.0 9.558 9.558 2.018 -0.000 -0.000 -0.000 3/17280 540.0 9.385 9.385 1.980 -0.000 -0.000 -0.000 3/17280 550.0 9.218 9.218 1.944 -0.000 -0.000 -0.000 3/17280 560.0 9.057 9.057 1.909 -0.000 -0.000 -0.000 3/17280 570.0 8.902 8.902 1.876 -0.000 -0.000 -0.000 3/17280 580.0 8.752 8.752 1.843 -0.000 -0.000 -0.000 3/17280 590.0 8.606 8.606 1.812 -0.000 -0.000 -0.000 3/17280 600.0 8.466 8.466 1.782 -0.000 -0.000 -0.000 3/17280 610.0 8.330 8.330 1.753 -0.000 -0.000 -0.000 3/17280 620.0 8.198 8.198 1.724 -0.000 -0.000 -0.000 3/17280 630.0 8.071 8.071 1.697 -0.000 -0.000 -0.000 3/17280 640.0 7.947 7.947 1.670 -0.000 -0.000 -0.000 3/17280 650.0 7.827 7.827 1.645 -0.000 -0.000 -0.000 3/17280 660.0 7.711 7.711 1.620 -0.000 -0.000 -0.000 3/17280 670.0 7.598 7.598 1.596 -0.000 -0.000 -0.000 3/17280 680.0 7.488 7.488 1.572 -0.000 -0.000 -0.000 3/17280 690.0 7.382 7.382 1.549 -0.000 -0.000 -0.000 3/17280 700.0 7.278 7.278 1.527 -0.000 -0.000 -0.000 3/17280 710.0 7.177 7.177 1.506 -0.000 -0.000 -0.000 3/17280 720.0 7.079 7.079 1.485 -0.000 -0.000 -0.000 3/17280 730.0 6.984 6.984 1.465 -0.000 -0.000 -0.000 3/17280 740.0 6.891 6.891 1.445 -0.000 -0.000 -0.000 3/17280 750.0 6.801 6.801 1.425 -0.000 -0.000 -0.000 3/17280 760.0 6.713 6.713 1.407 -0.000 -0.000 -0.000 3/17280 770.0 6.627 6.627 1.388 -0.000 -0.000 -0.000 3/17280 780.0 6.543 6.543 1.371 -0.000 -0.000 -0.000 3/17280 790.0 6.462 6.462 1.353 -0.000 -0.000 -0.000 3/17280 800.0 6.382 6.382 1.336 -0.000 -0.000 -0.000 3/17280 810.0 6.304 6.304 1.320 -0.000 -0.000 -0.000 3/17280 820.0 6.229 6.229 1.304 -0.000 -0.000 -0.000 3/17280 830.0 6.155 6.155 1.288 -0.000 -0.000 -0.000 3/17280 840.0 6.082 6.082 1.273 -0.000 -0.000 -0.000 3/17280 850.0 6.012 6.012 1.258 -0.000 -0.000 -0.000 3/17280 860.0 5.943 5.943 1.243 -0.000 -0.000 -0.000 3/17280 870.0 5.876 5.876 1.229 -0.000 -0.000 -0.000 3/17280 880.0 5.810 5.810 1.215 -0.000 -0.000 -0.000 3/17280 890.0 5.745 5.745 1.202 -0.000 -0.000 -0.000 3/17280 900.0 5.682 5.682 1.188 -0.000 -0.000 -0.000 3/17280 910.0 5.621 5.621 1.175 -0.000 -0.000 -0.000 3/17280 920.0 5.560 5.560 1.162 -0.000 -0.000 -0.000 3/17280 930.0 5.501 5.501 1.150 -0.000 -0.000 -0.000 3/17280 940.0 5.443 5.443 1.138 -0.000 -0.000 -0.000 3/17280 950.0 5.387 5.387 1.126 -0.000 -0.000 -0.000 3/17280 960.0 5.331 5.331 1.114 -0.000 -0.000 -0.000 3/17280 970.0 5.277 5.277 1.103 -0.000 -0.000 -0.000 3/17280 980.0 5.224 5.224 1.091 -0.000 -0.000 -0.000 3/17280 990.0 5.172 5.172 1.080 -0.000 -0.000 -0.000 3/17280 1000.0 5.121 5.121 1.070 -0.000 -0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:25:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|