----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.822774354123321 1.629729533214668 8.972833223333323 b -2.822774354123316 1.629729533214668 8.972833223333323 c 0.000000000000003 -3.259459066429341 8.972833223333323 Atomic positions (fractional): *1 P 0.58874962452394 0.58874962452394 0.58874962452394 30.974 2 P 0.41125037547606 0.41125037547606 0.41125037547606 30.974 *3 K 0.10750514975955 0.10750514975956 0.10750514975955 39.098 *4 K 0.29195619486332 0.29195619486333 0.29195619486332 39.098 5 K 0.70804380513668 0.70804380513668 0.70804380513668 39.098 6 K 0.89249485024045 0.89249485024045 0.89249485024045 39.098 *7 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.645548708246637 0.000000000000000 0.000000000000000 b -2.822774354123319 4.889188599644010 0.000000000000000 c 0.000000000000000 0.000000000000000 26.918499669999996 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.92208295785727 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.74458370880939 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.25541629119061 30.974 > 1 4 P 0.33333333333333 0.66666666666667 0.07791704214273 30.974 > 2 5 P 0.00000000000000 0.00000000000000 0.58874962452394 30.974 > 1 6 P 0.00000000000000 0.00000000000000 0.41125037547606 30.974 > 2 *7 K 0.33333333333333 0.66666666666667 0.77417181642622 39.098 > 3 *8 K 0.33333333333333 0.66666666666667 0.95862286152999 39.098 > 4 9 K 0.00000000000000 0.00000000000000 0.70804380513668 39.098 > 5 10 K 0.00000000000000 0.00000000000000 0.89249485024045 39.098 > 6 11 K 0.00000000000000 0.00000000000000 0.10750514975955 39.098 > 3 12 K 0.00000000000000 0.00000000000000 0.29195619486332 39.098 > 4 13 K 0.66666666666667 0.33333333333333 0.04137713847001 39.098 > 5 14 K 0.66666666666667 0.33333333333333 0.22582818357378 39.098 > 6 15 K 0.66666666666667 0.33333333333333 0.44083848309289 39.098 > 3 16 K 0.66666666666667 0.33333333333333 0.62528952819666 39.098 > 4 17 K 0.33333333333333 0.66666666666667 0.37471047180334 39.098 > 5 18 K 0.33333333333333 0.66666666666667 0.55916151690711 39.098 > 6 *19 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 7 20 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 7 21 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.291097416493274 0.000000000000000 0.000000000000000 b -5.645548708246638 9.778377199288020 0.000000000000000 c 0.000000000000000 0.000000000000000 26.918499669999996 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.92208295785727 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.92208295785727 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.92208295785727 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.92208295785727 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.74458370880939 30.974 > 2 6 P 0.83333333333333 0.16666666666667 0.74458370880939 30.974 > 2 7 P 0.33333333333333 0.66666666666667 0.74458370880939 30.974 > 2 8 P 0.83333333333333 0.66666666666667 0.74458370880939 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.25541629119061 30.974 > 1 10 P 0.66666666666667 0.33333333333333 0.25541629119061 30.974 > 1 11 P 0.16666666666667 0.83333333333333 0.25541629119061 30.974 > 1 12 P 0.66666666666667 0.83333333333333 0.25541629119061 30.974 > 1 13 P 0.16666666666667 0.33333333333333 0.07791704214273 30.974 > 2 14 P 0.66666666666667 0.33333333333333 0.07791704214273 30.974 > 2 15 P 0.16666666666667 0.83333333333333 0.07791704214273 30.974 > 2 16 P 0.66666666666667 0.83333333333333 0.07791704214273 30.974 > 2 17 P 0.00000000000000 0.00000000000000 0.58874962452394 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.58874962452394 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.58874962452394 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.58874962452394 30.974 > 1 21 P 0.00000000000000 0.00000000000000 0.41125037547606 30.974 > 2 22 P 0.50000000000000 0.00000000000000 0.41125037547606 30.974 > 2 23 P 0.00000000000000 0.50000000000000 0.41125037547606 30.974 > 2 24 P 0.50000000000000 0.50000000000000 0.41125037547606 30.974 > 2 *25 K 0.16666666666667 0.33333333333333 0.77417181642622 39.098 > 3 26 K 0.66666666666667 0.33333333333333 0.77417181642622 39.098 > 3 27 K 0.16666666666667 0.83333333333333 0.77417181642622 39.098 > 3 28 K 0.66666666666667 0.83333333333333 0.77417181642622 39.098 > 3 *29 K 0.16666666666667 0.33333333333333 0.95862286152999 39.098 > 4 30 K 0.66666666666667 0.33333333333333 0.95862286152999 39.098 > 4 31 K 0.16666666666667 0.83333333333333 0.95862286152999 39.098 > 4 32 K 0.66666666666667 0.83333333333333 0.95862286152999 39.098 > 4 33 K 0.00000000000000 0.00000000000000 0.70804380513668 39.098 > 5 34 K 0.50000000000000 0.00000000000000 0.70804380513668 39.098 > 5 35 K 0.00000000000000 0.50000000000000 0.70804380513668 39.098 > 5 36 K 0.50000000000000 0.50000000000000 0.70804380513668 39.098 > 5 37 K 0.00000000000000 0.00000000000000 0.89249485024045 39.098 > 6 38 K 0.50000000000000 0.00000000000000 0.89249485024045 39.098 > 6 39 K 0.00000000000000 0.50000000000000 0.89249485024045 39.098 > 6 40 K 0.50000000000000 0.50000000000000 0.89249485024045 39.098 > 6 41 K 0.00000000000000 0.00000000000000 0.10750514975955 39.098 > 3 42 K 0.50000000000000 0.00000000000000 0.10750514975955 39.098 > 3 43 K 0.00000000000000 0.50000000000000 0.10750514975955 39.098 > 3 44 K 0.50000000000000 0.50000000000000 0.10750514975955 39.098 > 3 45 K 0.00000000000000 0.00000000000000 0.29195619486332 39.098 > 4 46 K 0.50000000000000 0.00000000000000 0.29195619486332 39.098 > 4 47 K 0.00000000000000 0.50000000000000 0.29195619486332 39.098 > 4 48 K 0.50000000000000 0.50000000000000 0.29195619486332 39.098 > 4 49 K 0.33333333333333 0.16666666666667 0.04137713847001 39.098 > 5 50 K 0.83333333333333 0.16666666666667 0.04137713847001 39.098 > 5 51 K 0.33333333333333 0.66666666666667 0.04137713847001 39.098 > 5 52 K 0.83333333333333 0.66666666666667 0.04137713847001 39.098 > 5 53 K 0.33333333333333 0.16666666666667 0.22582818357378 39.098 > 6 54 K 0.83333333333333 0.16666666666667 0.22582818357378 39.098 > 6 55 K 0.33333333333333 0.66666666666667 0.22582818357378 39.098 > 6 56 K 0.83333333333333 0.66666666666667 0.22582818357378 39.098 > 6 57 K 0.33333333333333 0.16666666666667 0.44083848309289 39.098 > 3 58 K 0.83333333333333 0.16666666666667 0.44083848309289 39.098 > 3 59 K 0.33333333333333 0.66666666666667 0.44083848309289 39.098 > 3 60 K 0.83333333333333 0.66666666666667 0.44083848309289 39.098 > 3 61 K 0.33333333333333 0.16666666666667 0.62528952819666 39.098 > 4 62 K 0.83333333333333 0.16666666666667 0.62528952819666 39.098 > 4 63 K 0.33333333333333 0.66666666666667 0.62528952819666 39.098 > 4 64 K 0.83333333333333 0.66666666666667 0.62528952819666 39.098 > 4 65 K 0.16666666666667 0.33333333333333 0.37471047180334 39.098 > 5 66 K 0.66666666666667 0.33333333333333 0.37471047180334 39.098 > 5 67 K 0.16666666666667 0.83333333333333 0.37471047180334 39.098 > 5 68 K 0.66666666666667 0.83333333333333 0.37471047180334 39.098 > 5 69 K 0.16666666666667 0.33333333333333 0.55916151690711 39.098 > 6 70 K 0.66666666666667 0.33333333333333 0.55916151690711 39.098 > 6 71 K 0.16666666666667 0.83333333333333 0.55916151690711 39.098 > 6 72 K 0.66666666666667 0.83333333333333 0.55916151690711 39.098 > 6 *73 Cd 0.33333333333333 0.16666666666667 0.83333333333333 112.411 > 7 74 Cd 0.83333333333333 0.16666666666667 0.83333333333333 112.411 > 7 75 Cd 0.33333333333333 0.66666666666667 0.83333333333333 112.411 > 7 76 Cd 0.83333333333333 0.66666666666667 0.83333333333333 112.411 > 7 77 Cd 0.16666666666667 0.33333333333333 0.16666666666667 112.411 > 7 78 Cd 0.66666666666667 0.33333333333333 0.16666666666667 112.411 > 7 79 Cd 0.16666666666667 0.83333333333333 0.16666666666667 112.411 > 7 80 Cd 0.66666666666667 0.83333333333333 0.16666666666667 112.411 > 7 81 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 7 82 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 7 83 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 7 84 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5488498 0.0000000 0.0000000 0.0000000 4.5488498 0.0000000 0.0000000 0.0000000 6.1900379 -------------------------- Born effective charges -------------------------- 1 P -1.6672662 0.0000000 0.0000000 0.0000000 -1.6672662 0.0000000 0.0000000 0.0000000 -3.1018662 2 P -1.6672662 0.0000000 0.0000000 0.0000000 -1.6672662 0.0000000 0.0000000 0.0000000 -3.1018662 3 K 1.0710919 -0.0000000 0.0000000 0.0000000 1.0710919 0.0000000 0.0000000 0.0000000 0.6869017 4 K 0.9009966 -0.0000000 0.0000000 0.0000000 0.9009966 0.0000000 0.0000000 0.0000000 1.3643112 5 K 0.9009966 -0.0000000 0.0000000 0.0000000 0.9009966 0.0000000 0.0000000 0.0000000 1.3643112 6 K 1.0710919 -0.0000000 0.0000000 0.0000000 1.0710919 0.0000000 0.0000000 0.0000000 0.6869017 7 Cd -0.6096446 -0.0000000 0.0000000 0.0000000 -0.6096446 0.0000000 0.0000000 0.0000000 2.1013066 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 397 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.182 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.188 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 397 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:01:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:01:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.822774354123321 1.629729533214668 8.972833223333323 b -2.822774354123316 1.629729533214668 8.972833223333323 c 0.000000000000003 -3.259459066429341 8.972833223333323 Atomic positions (fractional): 1 P 0.58874962452394 0.58874962452394 0.58874962452394 30.974 2 P 0.41125037547606 0.41125037547606 0.41125037547606 30.974 3 K 0.10750514975955 0.10750514975956 0.10750514975955 39.098 4 K 0.29195619486332 0.29195619486333 0.29195619486332 39.098 5 K 0.70804380513668 0.70804380513668 0.70804380513668 39.098 6 K 0.89249485024045 0.89249485024045 0.89249485024045 39.098 7 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.291097416493274 0.000000000000000 0.000000000000000 b -5.645548708246638 9.778377199288020 0.000000000000000 c 0.000000000000000 0.000000000000000 26.918499669999996 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.92208295785727 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.92208295785727 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.92208295785727 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.92208295785727 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.74458370880939 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.74458370880939 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.74458370880939 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.74458370880939 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.25541629119061 30.974 > 1 10 P 0.66666666666667 0.33333333333333 0.25541629119061 30.974 > 1 11 P 0.16666666666667 0.83333333333333 0.25541629119061 30.974 > 1 12 P 0.66666666666667 0.83333333333333 0.25541629119061 30.974 > 1 13 P 0.16666666666667 0.33333333333333 0.07791704214273 30.974 > 5 14 P 0.66666666666667 0.33333333333333 0.07791704214273 30.974 > 5 15 P 0.16666666666667 0.83333333333333 0.07791704214273 30.974 > 5 16 P 0.66666666666667 0.83333333333333 0.07791704214273 30.974 > 5 17 P 0.00000000000000 0.00000000000000 0.58874962452394 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.58874962452394 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.58874962452394 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.58874962452394 30.974 > 1 21 P 0.00000000000000 0.00000000000000 0.41125037547606 30.974 > 5 22 P 0.50000000000000 0.00000000000000 0.41125037547606 30.974 > 5 23 P 0.00000000000000 0.50000000000000 0.41125037547606 30.974 > 5 24 P 0.50000000000000 0.50000000000000 0.41125037547606 30.974 > 5 25 K 0.16666666666667 0.33333333333333 0.77417181642622 39.098 > 25 26 K 0.66666666666667 0.33333333333333 0.77417181642622 39.098 > 25 27 K 0.16666666666667 0.83333333333333 0.77417181642622 39.098 > 25 28 K 0.66666666666667 0.83333333333333 0.77417181642622 39.098 > 25 29 K 0.16666666666667 0.33333333333333 0.95862286152999 39.098 > 29 30 K 0.66666666666667 0.33333333333333 0.95862286152999 39.098 > 29 31 K 0.16666666666667 0.83333333333333 0.95862286152999 39.098 > 29 32 K 0.66666666666667 0.83333333333333 0.95862286152999 39.098 > 29 33 K 0.00000000000000 0.00000000000000 0.70804380513668 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.70804380513668 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.70804380513668 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.70804380513668 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.89249485024045 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.89249485024045 39.098 > 37 39 K 0.00000000000000 0.50000000000000 0.89249485024045 39.098 > 37 40 K 0.50000000000000 0.50000000000000 0.89249485024045 39.098 > 37 41 K 0.00000000000000 0.00000000000000 0.10750514975955 39.098 > 25 42 K 0.50000000000000 0.00000000000000 0.10750514975955 39.098 > 25 43 K 0.00000000000000 0.50000000000000 0.10750514975955 39.098 > 25 44 K 0.50000000000000 0.50000000000000 0.10750514975955 39.098 > 25 45 K 0.00000000000000 0.00000000000000 0.29195619486332 39.098 > 29 46 K 0.50000000000000 0.00000000000000 0.29195619486332 39.098 > 29 47 K 0.00000000000000 0.50000000000000 0.29195619486332 39.098 > 29 48 K 0.50000000000000 0.50000000000000 0.29195619486332 39.098 > 29 49 K 0.33333333333333 0.16666666666667 0.04137713847001 39.098 > 33 50 K 0.83333333333333 0.16666666666667 0.04137713847001 39.098 > 33 51 K 0.33333333333333 0.66666666666667 0.04137713847001 39.098 > 33 52 K 0.83333333333333 0.66666666666667 0.04137713847001 39.098 > 33 53 K 0.33333333333333 0.16666666666667 0.22582818357378 39.098 > 37 54 K 0.83333333333333 0.16666666666667 0.22582818357378 39.098 > 37 55 K 0.33333333333333 0.66666666666667 0.22582818357378 39.098 > 37 56 K 0.83333333333333 0.66666666666667 0.22582818357378 39.098 > 37 57 K 0.33333333333333 0.16666666666667 0.44083848309289 39.098 > 25 58 K 0.83333333333333 0.16666666666667 0.44083848309289 39.098 > 25 59 K 0.33333333333333 0.66666666666667 0.44083848309289 39.098 > 25 60 K 0.83333333333333 0.66666666666667 0.44083848309289 39.098 > 25 61 K 0.33333333333333 0.16666666666667 0.62528952819666 39.098 > 29 62 K 0.83333333333333 0.16666666666667 0.62528952819666 39.098 > 29 63 K 0.33333333333333 0.66666666666667 0.62528952819666 39.098 > 29 64 K 0.83333333333333 0.66666666666667 0.62528952819666 39.098 > 29 65 K 0.16666666666667 0.33333333333333 0.37471047180334 39.098 > 33 66 K 0.66666666666667 0.33333333333333 0.37471047180334 39.098 > 33 67 K 0.16666666666667 0.83333333333333 0.37471047180334 39.098 > 33 68 K 0.66666666666667 0.83333333333333 0.37471047180334 39.098 > 33 69 K 0.16666666666667 0.33333333333333 0.55916151690711 39.098 > 37 70 K 0.66666666666667 0.33333333333333 0.55916151690711 39.098 > 37 71 K 0.16666666666667 0.83333333333333 0.55916151690711 39.098 > 37 72 K 0.66666666666667 0.83333333333333 0.55916151690711 39.098 > 37 73 Cd 0.33333333333333 0.16666666666667 0.83333333333333 112.411 > 73 74 Cd 0.83333333333333 0.16666666666667 0.83333333333333 112.411 > 73 75 Cd 0.33333333333333 0.66666666666667 0.83333333333333 112.411 > 73 76 Cd 0.83333333333333 0.66666666666667 0.83333333333333 112.411 > 73 77 Cd 0.16666666666667 0.33333333333333 0.16666666666667 112.411 > 73 78 Cd 0.66666666666667 0.33333333333333 0.16666666666667 112.411 > 73 79 Cd 0.16666666666667 0.83333333333333 0.16666666666667 112.411 > 73 80 Cd 0.66666666666667 0.83333333333333 0.16666666666667 112.411 > 73 81 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 73 82 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 73 83 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 73 84 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5488498 0.0000000 0.0000000 0.0000000 4.5488498 0.0000000 0.0000000 0.0000000 6.1900379 -------------------------- Born effective charges -------------------------- 1 P -1.6672662 0.0000000 0.0000000 0.0000000 -1.6672662 0.0000000 0.0000000 0.0000000 -3.1018662 2 P -1.6672662 0.0000000 0.0000000 0.0000000 -1.6672662 0.0000000 0.0000000 0.0000000 -3.1018662 3 K 1.0710919 -0.0000000 0.0000000 0.0000000 1.0710919 0.0000000 0.0000000 0.0000000 0.6869017 4 K 0.9009966 -0.0000000 0.0000000 0.0000000 0.9009966 0.0000000 0.0000000 0.0000000 1.3643112 5 K 0.9009966 -0.0000000 0.0000000 0.0000000 0.9009966 0.0000000 0.0000000 0.0000000 1.3643112 6 K 1.0710919 -0.0000000 0.0000000 0.0000000 1.0710919 0.0000000 0.0000000 0.0000000 0.6869017 7 Cd -0.6096446 -0.0000000 0.0000000 0.0000000 -0.6096446 0.0000000 0.0000000 0.0000000 2.1013066 ---------------------------------------------------------------------------- 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[ 25, 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[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:01:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:01:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.822774354123321 1.629729533214668 8.972833223333323 b -2.822774354123316 1.629729533214668 8.972833223333323 c 0.000000000000003 -3.259459066429341 8.972833223333323 Atomic positions (fractional): 1 P 0.58874962452394 0.58874962452394 0.58874962452394 30.974 2 P 0.41125037547606 0.41125037547606 0.41125037547606 30.974 3 K 0.10750514975955 0.10750514975956 0.10750514975955 39.098 4 K 0.29195619486332 0.29195619486333 0.29195619486332 39.098 5 K 0.70804380513668 0.70804380513668 0.70804380513668 39.098 6 K 0.89249485024045 0.89249485024045 0.89249485024045 39.098 7 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.291097416493274 0.000000000000000 0.000000000000000 b -5.645548708246638 9.778377199288020 0.000000000000000 c 0.000000000000000 0.000000000000000 26.918499669999996 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.92208295785727 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.92208295785727 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.92208295785727 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.92208295785727 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.74458370880939 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.74458370880939 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.74458370880939 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.74458370880939 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.25541629119061 30.974 > 1 10 P 0.66666666666667 0.33333333333333 0.25541629119061 30.974 > 1 11 P 0.16666666666667 0.83333333333333 0.25541629119061 30.974 > 1 12 P 0.66666666666667 0.83333333333333 0.25541629119061 30.974 > 1 13 P 0.16666666666667 0.33333333333333 0.07791704214273 30.974 > 5 14 P 0.66666666666667 0.33333333333333 0.07791704214273 30.974 > 5 15 P 0.16666666666667 0.83333333333333 0.07791704214273 30.974 > 5 16 P 0.66666666666667 0.83333333333333 0.07791704214273 30.974 > 5 17 P 0.00000000000000 0.00000000000000 0.58874962452394 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.58874962452394 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.58874962452394 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.58874962452394 30.974 > 1 21 P 0.00000000000000 0.00000000000000 0.41125037547606 30.974 > 5 22 P 0.50000000000000 0.00000000000000 0.41125037547606 30.974 > 5 23 P 0.00000000000000 0.50000000000000 0.41125037547606 30.974 > 5 24 P 0.50000000000000 0.50000000000000 0.41125037547606 30.974 > 5 25 K 0.16666666666667 0.33333333333333 0.77417181642622 39.098 > 25 26 K 0.66666666666667 0.33333333333333 0.77417181642622 39.098 > 25 27 K 0.16666666666667 0.83333333333333 0.77417181642622 39.098 > 25 28 K 0.66666666666667 0.83333333333333 0.77417181642622 39.098 > 25 29 K 0.16666666666667 0.33333333333333 0.95862286152999 39.098 > 29 30 K 0.66666666666667 0.33333333333333 0.95862286152999 39.098 > 29 31 K 0.16666666666667 0.83333333333333 0.95862286152999 39.098 > 29 32 K 0.66666666666667 0.83333333333333 0.95862286152999 39.098 > 29 33 K 0.00000000000000 0.00000000000000 0.70804380513668 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.70804380513668 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.70804380513668 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.70804380513668 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.89249485024045 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.89249485024045 39.098 > 37 39 K 0.00000000000000 0.50000000000000 0.89249485024045 39.098 > 37 40 K 0.50000000000000 0.50000000000000 0.89249485024045 39.098 > 37 41 K 0.00000000000000 0.00000000000000 0.10750514975955 39.098 > 25 42 K 0.50000000000000 0.00000000000000 0.10750514975955 39.098 > 25 43 K 0.00000000000000 0.50000000000000 0.10750514975955 39.098 > 25 44 K 0.50000000000000 0.50000000000000 0.10750514975955 39.098 > 25 45 K 0.00000000000000 0.00000000000000 0.29195619486332 39.098 > 29 46 K 0.50000000000000 0.00000000000000 0.29195619486332 39.098 > 29 47 K 0.00000000000000 0.50000000000000 0.29195619486332 39.098 > 29 48 K 0.50000000000000 0.50000000000000 0.29195619486332 39.098 > 29 49 K 0.33333333333333 0.16666666666667 0.04137713847001 39.098 > 33 50 K 0.83333333333333 0.16666666666667 0.04137713847001 39.098 > 33 51 K 0.33333333333333 0.66666666666667 0.04137713847001 39.098 > 33 52 K 0.83333333333333 0.66666666666667 0.04137713847001 39.098 > 33 53 K 0.33333333333333 0.16666666666667 0.22582818357378 39.098 > 37 54 K 0.83333333333333 0.16666666666667 0.22582818357378 39.098 > 37 55 K 0.33333333333333 0.66666666666667 0.22582818357378 39.098 > 37 56 K 0.83333333333333 0.66666666666667 0.22582818357378 39.098 > 37 57 K 0.33333333333333 0.16666666666667 0.44083848309289 39.098 > 25 58 K 0.83333333333333 0.16666666666667 0.44083848309289 39.098 > 25 59 K 0.33333333333333 0.66666666666667 0.44083848309289 39.098 > 25 60 K 0.83333333333333 0.66666666666667 0.44083848309289 39.098 > 25 61 K 0.33333333333333 0.16666666666667 0.62528952819666 39.098 > 29 62 K 0.83333333333333 0.16666666666667 0.62528952819666 39.098 > 29 63 K 0.33333333333333 0.66666666666667 0.62528952819666 39.098 > 29 64 K 0.83333333333333 0.66666666666667 0.62528952819666 39.098 > 29 65 K 0.16666666666667 0.33333333333333 0.37471047180334 39.098 > 33 66 K 0.66666666666667 0.33333333333333 0.37471047180334 39.098 > 33 67 K 0.16666666666667 0.83333333333333 0.37471047180334 39.098 > 33 68 K 0.66666666666667 0.83333333333333 0.37471047180334 39.098 > 33 69 K 0.16666666666667 0.33333333333333 0.55916151690711 39.098 > 37 70 K 0.66666666666667 0.33333333333333 0.55916151690711 39.098 > 37 71 K 0.16666666666667 0.83333333333333 0.55916151690711 39.098 > 37 72 K 0.66666666666667 0.83333333333333 0.55916151690711 39.098 > 37 73 Cd 0.33333333333333 0.16666666666667 0.83333333333333 112.411 > 73 74 Cd 0.83333333333333 0.16666666666667 0.83333333333333 112.411 > 73 75 Cd 0.33333333333333 0.66666666666667 0.83333333333333 112.411 > 73 76 Cd 0.83333333333333 0.66666666666667 0.83333333333333 112.411 > 73 77 Cd 0.16666666666667 0.33333333333333 0.16666666666667 112.411 > 73 78 Cd 0.66666666666667 0.33333333333333 0.16666666666667 112.411 > 73 79 Cd 0.16666666666667 0.83333333333333 0.16666666666667 112.411 > 73 80 Cd 0.66666666666667 0.83333333333333 0.16666666666667 112.411 > 73 81 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 73 82 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 73 83 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 73 84 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5488498 0.0000000 0.0000000 0.0000000 4.5488498 0.0000000 0.0000000 0.0000000 6.1900379 -------------------------- Born effective charges -------------------------- 1 P -1.6672662 0.0000000 0.0000000 0.0000000 -1.6672662 0.0000000 0.0000000 0.0000000 -3.1018662 2 P -1.6672662 0.0000000 0.0000000 0.0000000 -1.6672662 0.0000000 0.0000000 0.0000000 -3.1018662 3 K 1.0710919 -0.0000000 0.0000000 0.0000000 1.0710919 0.0000000 0.0000000 0.0000000 0.6869017 4 K 0.9009966 -0.0000000 0.0000000 0.0000000 0.9009966 0.0000000 0.0000000 0.0000000 1.3643112 5 K 0.9009966 -0.0000000 0.0000000 0.0000000 0.9009966 0.0000000 0.0000000 0.0000000 1.3643112 6 K 1.0710919 -0.0000000 0.0000000 0.0000000 1.0710919 0.0000000 0.0000000 0.0000000 0.6869017 7 Cd -0.6096446 -0.0000000 0.0000000 0.0000000 -0.6096446 0.0000000 0.0000000 0.0000000 2.1013066 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) 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 ... [ 10 10 10 ] 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: 0.66, Number of G-points: 311, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 9.554 ( 0.000 0.000 0.000) 0.000 10.337 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 13.562 7.830 15.956) 22.356 0.477 ( 18.731 10.814 5.835) 22.402 0.788 ( 31.708 18.306 0.279) 36.614 1.585 ( 4.246 2.452 -7.257) 8.759 1.664 ( 7.346 4.241 3.518) 9.183 2.071 ( -11.245 -6.492 -1.139) 13.034 2.213 ( 3.939 2.274 2.760) 5.320 2.467 ( 1.886 1.089 4.878) 5.342 2.715 ( 11.812 6.820 -3.164) 14.002 3.251 ( -7.527 -4.346 1.345) 8.795 3.428 ( -6.312 -3.644 -3.186) 7.954 3.529 ( -1.213 -0.700 1.869) 2.336 3.603 ( -2.393 -1.381 3.770) 4.674 3.660 ( 0.555 0.320 2.089) 2.185 3.671 ( 2.512 1.450 0.151) 2.904 4.408 ( 0.134 0.078 -0.289) 0.328 4.444 ( 2.742 1.583 0.114) 3.169 4.612 ( 0.892 0.515 0.395) 1.104 5.565 ( 0.309 0.178 -21.763) 21.766 9.532 ( -1.520 -0.878 -2.063) 2.709 10.375 ( -3.822 -2.207 22.759) 23.183 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 12.355 7.133 14.387) 20.261 0.913 ( 15.939 9.203 5.965) 19.347 1.442 ( 20.912 12.073 0.485) 24.152 1.687 ( 7.233 4.176 -11.435) 14.161 1.804 ( 1.100 0.635 7.198) 7.309 1.826 ( -5.934 -3.426 -3.371) 7.636 2.401 ( 10.783 6.226 -0.740) 12.473 2.562 ( 4.022 2.322 8.147) 9.378 2.959 ( 5.613 3.241 -3.513) 7.373 3.112 ( -0.224 -0.129 3.553) 3.563 3.239 ( -8.461 -4.885 -3.713) 10.451 3.489 ( -1.953 -1.128 -1.971) 2.995 3.570 ( -0.435 -0.251 2.918) 2.960 3.647 ( -2.141 -1.236 1.349) 2.817 3.716 ( 1.301 0.751 0.381) 1.550 4.417 ( 0.808 0.467 -0.298) 0.980 4.516 ( 2.580 1.490 1.276) 3.241 4.635 ( 0.732 0.423 0.503) 0.984 5.455 ( -4.290 -2.477 -12.058) 13.036 9.474 ( -2.307 -1.332 -3.302) 4.243 10.366 ( -2.512 -1.450 12.832) 13.155 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 9.533 5.504 10.886) 15.482 1.249 ( 10.312 5.954 4.707) 12.804 1.528 ( -5.231 -3.020 -0.795) 6.092 1.802 ( -2.941 -1.698 4.131) 5.347 1.849 ( 10.155 5.863 -10.297) 15.605 1.987 ( 12.407 7.163 1.312) 14.387 2.607 ( 5.085 2.936 -5.313) 7.919 2.710 ( 5.492 3.171 9.068) 11.065 2.921 ( -1.916 -1.106 4.634) 5.135 3.008 ( -9.729 -5.617 -4.007) 11.927 3.284 ( 5.092 2.940 1.679) 6.115 3.455 ( 1.523 0.879 -4.325) 4.669 3.576 ( -3.926 -2.266 0.116) 4.534 3.659 ( 8.176 4.720 1.361) 9.538 3.764 ( 4.008 2.314 -0.199) 4.633 4.440 ( 1.075 0.621 -0.165) 1.252 4.552 ( -0.618 -0.357 2.859) 2.947 4.647 ( 0.186 0.107 0.403) 0.456 5.276 ( -7.522 -4.343 -8.704) 12.297 9.408 ( -2.128 -1.229 -3.273) 4.093 10.353 ( -1.907 -1.101 8.283) 8.571 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 2.984 1.723 4.170) 5.410 1.427 ( 4.064 2.346 1.707) 4.993 1.469 ( 1.650 0.953 -0.040) 1.906 1.717 ( -5.098 -2.944 3.798) 7.006 2.087 ( 11.738 6.777 -4.994) 14.445 2.198 ( 5.150 2.974 1.476) 6.128 2.609 ( -1.234 -0.713 -3.731) 3.994 2.751 ( -10.431 -6.022 0.652) 12.062 2.874 ( 5.101 2.945 3.169) 6.688 2.932 ( 0.387 0.224 1.778) 1.834 3.303 ( -1.252 -0.723 1.972) 2.445 3.477 ( -3.877 -2.238 -0.894) 4.565 3.498 ( 1.358 0.784 -3.383) 3.728 3.928 ( 10.643 6.145 9.307) 15.416 3.949 ( 12.049 6.957 -8.718) 16.419 4.462 ( 0.706 0.407 -0.051) 0.816 4.497 ( -4.959 -2.863 3.366) 6.642 4.649 ( -0.089 -0.051 0.211) 0.234 5.052 ( -8.313 -4.800 -5.813) 11.222 9.357 ( -1.229 -0.709 -2.011) 2.461 10.340 ( -1.081 -0.624 4.179) 4.361 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.000 0.000 -0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 -0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 -0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 -0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 -0.000) 0.000 3.420 ( 0.000 0.000 -0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 -0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 -0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 10.335 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 13.450 21.083) 25.008 0.446 ( -0.000 20.930 0.502) 20.936 0.844 ( -0.000 35.647 10.650) 37.204 1.595 ( 0.000 6.378 -8.199) 10.388 1.632 ( -0.000 7.681 0.715) 7.714 2.092 ( -0.000 -11.848 2.150) 12.042 2.243 ( -0.000 3.335 7.055) 7.804 2.428 ( 0.000 -0.197 -1.763) 1.774 2.720 ( 0.000 14.004 -1.619) 14.097 3.237 ( 0.000 -9.859 -1.241) 9.937 3.468 ( -0.000 -6.433 3.860) 7.502 3.498 ( 0.000 -1.589 -0.750) 1.757 3.632 ( 0.000 0.465 -2.920) 2.956 3.642 ( -0.000 -3.781 5.945) 7.045 3.673 ( -0.000 2.234 1.352) 2.611 4.410 ( -0.000 0.186 0.081) 0.203 4.444 ( -0.000 2.883 0.140) 2.887 4.611 ( -0.000 1.017 0.254) 1.048 5.473 ( 0.000 8.912 -32.022) 33.239 9.524 ( 0.000 -2.081 -1.874) 2.800 10.486 ( -0.000 -11.785 33.869) 35.861 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 7.903 10.518 17.692) 22.047 0.820 ( 12.977 15.856 4.906) 21.068 1.329 ( 10.926 24.790 6.270) 27.807 1.636 ( 2.162 7.819 -8.869) 12.019 1.798 ( 5.119 7.442 2.260) 9.312 1.915 ( -7.484 -6.795 0.895) 10.148 2.275 ( 2.358 1.310 2.965) 4.008 2.556 ( 8.368 5.171 0.851) 9.874 2.889 ( 4.604 10.535 -4.365) 12.297 3.096 ( -2.370 -9.882 -0.932) 10.205 3.347 ( -6.504 -3.478 4.547) 8.665 3.485 ( -1.006 -1.448 -3.521) 3.938 3.603 ( -1.194 -2.777 4.167) 5.148 3.641 ( 1.095 -0.657 0.067) 1.279 3.706 ( 0.824 0.544 -0.414) 1.070 4.419 ( 0.142 0.779 -0.434) 0.903 4.488 ( 2.121 2.150 0.667) 3.093 4.629 ( 0.502 0.710 0.615) 1.065 5.430 ( -1.272 0.574 -17.827) 17.881 9.478 ( -1.436 -2.246 -2.950) 3.976 10.455 ( -3.326 -5.225 20.094) 21.027 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 8.594 7.353 14.978) 18.769 1.199 ( 10.066 12.652 5.795) 17.175 1.542 ( -0.527 -2.559 -1.272) 2.906 1.761 ( -0.093 3.023 -3.220) 4.418 1.844 ( 2.278 5.748 -0.394) 6.196 1.963 ( 4.450 16.029 1.783) 16.731 2.416 ( 10.957 -1.475 1.750) 11.193 2.741 ( 3.498 6.712 -0.172) 7.571 2.901 ( -2.916 -7.715 3.436) 8.935 3.102 ( 4.232 1.510 -8.083) 9.248 3.255 ( -1.973 4.967 3.484) 6.380 3.425 ( -1.975 -1.439 -3.566) 4.323 3.593 ( 0.851 -0.759 3.485) 3.667 3.660 ( -0.089 3.499 -1.222) 3.708 3.718 ( 1.956 -0.630 1.268) 2.414 4.429 ( 0.489 0.535 -0.914) 1.166 4.544 ( 1.712 -0.292 2.001) 2.650 4.642 ( 0.339 -0.106 0.989) 1.051 5.303 ( -4.892 -3.738 -11.334) 12.898 9.415 ( -1.794 -1.753 -3.255) 4.109 10.419 ( -3.044 -2.768 12.729) 13.378 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 4.628 4.948 9.568) 11.723 1.419 ( 0.314 3.544 1.708) 3.947 1.488 ( 0.911 3.427 2.241) 4.195 1.764 ( -1.808 -3.444 3.421) 5.180 1.948 ( 7.043 7.048 -6.415) 11.850 2.201 ( 2.844 10.574 2.517) 11.235 2.543 ( 4.742 -3.007 -3.947) 6.863 2.799 ( 0.162 -1.993 -5.397) 5.756 2.835 ( 1.017 -1.769 8.615) 8.853 3.043 ( -7.374 3.981 3.141) 8.949 3.324 ( -0.009 -1.634 -2.359) 2.869 3.413 ( 1.523 1.839 -3.981) 4.642 3.598 ( -1.982 3.434 0.089) 3.966 3.771 ( 9.210 6.422 -6.802) 13.127 3.846 ( 8.727 4.619 7.813) 12.592 4.440 ( 1.163 -0.521 -0.962) 1.596 4.532 ( -1.919 -3.974 2.529) 5.086 4.651 ( 0.257 -0.049 1.539) 1.561 5.106 ( -7.149 -6.064 -7.597) 12.066 9.362 ( -1.260 -0.937 -2.316) 2.798 10.385 ( -2.577 -1.588 7.580) 8.162 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -1.886 2.744 2.084) 3.928 1.473 ( 3.249 1.893 0.819) 3.848 1.555 ( -1.806 4.011 2.252) 4.942 1.680 ( -4.370 -1.542 2.459) 5.246 2.131 ( 8.908 -0.495 -2.048) 9.154 2.288 ( -0.718 2.760 0.275) 2.865 2.570 ( 2.674 1.723 -1.420) 3.483 2.692 ( -5.854 -0.927 -2.978) 6.633 2.891 ( 0.800 -0.596 3.471) 3.612 3.003 ( -3.954 4.827 1.036) 6.325 3.303 ( 3.795 -5.487 -0.984) 6.744 3.389 ( -4.390 3.872 -1.179) 5.971 3.605 ( -3.295 6.352 0.516) 7.174 3.996 ( 9.530 4.111 -10.177) 14.536 4.093 ( 8.313 2.752 8.097) 11.927 4.419 ( -4.788 -6.184 1.993) 8.071 4.451 ( 1.213 -1.311 -0.261) 1.805 4.664 ( -0.091 1.263 0.996) 1.610 4.911 ( -3.524 -5.494 -3.134) 7.240 9.338 ( -0.203 -0.113 -0.595) 0.639 10.354 ( -1.797 -0.702 3.162) 3.704 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -3.474 1.774 0.177) 3.905 1.468 ( -4.041 -2.035 -0.193) 4.529 1.540 ( -2.900 1.840 -0.382) 3.456 1.660 ( 1.298 2.967 -1.141) 3.434 2.155 ( -1.919 -6.590 2.110) 7.180 2.281 ( -2.690 1.606 -0.831) 3.242 2.585 ( -0.682 -0.836 1.185) 1.603 2.715 ( 5.181 6.446 1.228) 8.361 2.851 ( -3.336 -3.417 -3.407) 5.866 2.981 ( -2.677 4.213 -2.875) 5.760 3.324 ( 2.378 -3.177 2.712) 4.807 3.394 ( 0.071 5.652 -0.481) 5.673 3.612 ( -3.365 5.549 1.633) 6.692 3.982 ( -6.273 -4.695 -10.526) 13.122 4.107 ( -8.751 -7.202 8.722) 14.301 4.393 ( 6.641 0.493 -2.554) 7.132 4.455 ( 0.675 -1.158 0.111) 1.345 4.656 ( -1.200 -0.109 -0.347) 1.254 4.948 ( 8.987 1.589 3.196) 9.669 9.349 ( 1.017 0.492 1.130) 1.598 10.332 ( -0.793 -0.050 -0.605) 0.999 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -10.234 -3.217 -4.163) 11.507 1.395 ( -7.662 1.161 -2.148) 8.042 1.480 ( 0.087 0.052 0.421) 0.433 1.731 ( 3.763 1.120 -2.573) 4.694 2.021 ( -7.972 -2.894 6.286) 10.556 2.186 ( -10.570 3.005 0.053) 10.989 2.581 ( -1.152 -8.409 2.005) 8.721 2.728 ( -0.033 0.499 -8.387) 8.402 2.857 ( 3.269 -2.211 3.434) 5.232 3.005 ( 0.975 8.916 -3.344) 9.572 3.350 ( -1.591 3.425 2.071) 4.308 3.440 ( 0.572 -0.673 0.546) 1.039 3.604 ( -2.525 1.679 1.248) 3.278 3.743 ( -7.698 -3.586 -8.117) 11.747 3.859 ( -10.917 -6.990 6.777) 14.628 4.448 ( -0.162 -0.588 0.372) 0.714 4.500 ( 4.344 0.291 -3.097) 5.342 4.641 ( 0.097 -0.802 -0.207) 0.834 5.178 ( 10.712 3.060 4.866) 12.157 9.390 ( 2.107 0.756 2.094) 3.065 10.320 ( 0.139 0.275 -3.337) 3.351 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -13.821 -3.953 -5.131) 15.264 1.150 ( -16.809 -1.156 -2.978) 17.110 1.552 ( 2.909 -0.685 0.585) 3.045 1.769 ( 0.559 -0.526 -0.717) 1.050 1.864 ( -9.652 -1.839 1.950) 10.018 1.985 ( -16.482 6.258 5.276) 18.403 2.379 ( -3.740 -11.803 -4.610) 13.212 2.730 ( -9.016 3.606 -1.713) 9.861 2.880 ( 8.068 -1.774 -0.696) 8.290 3.157 ( 6.985 4.619 -0.688) 8.403 3.227 ( -12.607 -1.790 0.419) 12.740 3.471 ( 2.545 0.796 4.619) 5.334 3.548 ( -0.559 -2.891 -3.377) 4.480 3.661 ( -2.256 3.149 -1.048) 4.013 3.719 ( -1.168 -2.548 1.137) 3.024 4.437 ( -0.989 0.250 0.424) 1.105 4.523 ( -0.129 -0.956 -1.691) 1.946 4.636 ( -0.008 -0.470 -0.110) 0.483 5.394 ( 8.569 1.821 4.298) 9.758 9.449 ( 2.728 0.596 1.771) 3.307 10.316 ( 0.686 0.256 -4.124) 4.189 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -15.899 -0.000 0.000) 15.899 0.795 ( -20.880 -0.000 0.000) 20.880 1.294 ( -28.818 -0.000 0.000) 28.818 1.733 ( -8.598 -0.000 0.000) 8.598 1.734 ( -4.246 -0.000 0.000) 4.246 1.916 ( 7.311 0.000 -0.000) 7.311 2.257 ( -2.965 -0.000 0.000) 2.965 2.550 ( -9.695 -0.000 0.000) 9.695 2.915 ( -10.844 -0.000 0.000) 10.844 3.107 ( 7.453 0.000 -0.000) 7.453 3.316 ( 8.232 0.000 -0.000) 8.232 3.518 ( 0.646 0.000 -0.000) 0.646 3.563 ( 3.283 0.000 -0.000) 3.283 3.640 ( -0.577 -0.000 0.000) 0.577 3.709 ( -0.773 -0.000 0.000) 0.773 4.422 ( -0.913 -0.000 0.000) 0.913 4.484 ( -2.720 -0.000 0.000) 2.720 4.626 ( -0.852 -0.000 0.000) 0.852 5.541 ( 5.802 0.000 -0.000) 5.802 9.504 ( 2.538 0.000 -0.000) 2.538 10.320 ( 0.717 0.000 -0.000) 0.717 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -0.000 18.041 0.521) 18.049 0.855 ( -0.000 12.970 18.463) 22.563 1.512 ( -0.000 14.447 3.172) 14.791 1.686 ( -0.000 11.841 1.957) 12.002 1.851 ( -0.000 12.619 0.803) 12.644 1.914 ( -0.000 -6.106 3.628) 7.102 2.399 ( 0.000 -0.878 -3.505) 3.613 2.417 ( -0.000 10.826 0.394) 10.833 2.939 ( 0.000 7.036 -9.057) 11.469 3.017 ( -0.000 -8.571 1.540) 8.708 3.349 ( -0.000 -8.354 5.475) 9.988 3.529 ( -0.000 4.626 1.183) 4.775 3.575 ( -0.000 -3.140 1.844) 3.642 3.593 ( 0.000 -1.761 -3.390) 3.820 3.725 ( -0.000 2.049 0.370) 2.082 4.416 ( 0.000 0.419 -0.465) 0.625 4.497 ( -0.000 1.531 0.022) 1.532 4.640 ( -0.000 1.285 0.971) 1.610 5.388 ( 0.000 0.098 -15.479) 15.479 9.455 ( 0.000 -2.736 -2.518) 3.719 10.497 ( -0.000 -6.195 18.533) 19.541 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 3.550 11.253 11.982) 16.816 1.165 ( 10.018 13.729 5.541) 17.876 1.547 ( -1.698 -0.598 -1.004) 2.062 1.783 ( -0.891 -2.174 3.231) 3.995 1.931 ( -2.048 10.095 2.471) 10.593 2.070 ( 6.252 18.058 0.731) 19.124 2.314 ( -0.623 1.096 2.031) 2.391 2.677 ( 8.761 7.119 -2.889) 11.652 2.897 ( -0.641 -7.744 0.670) 7.800 2.988 ( 1.696 3.474 -8.470) 9.311 3.282 ( -0.203 -6.360 2.017) 6.675 3.522 ( -0.907 1.967 1.121) 2.439 3.568 ( -0.266 -0.564 -1.025) 1.200 3.630 ( 0.961 0.984 1.577) 2.093 3.743 ( -0.459 5.826 -0.065) 5.845 4.423 ( 0.310 0.106 -1.191) 1.235 4.515 ( 1.354 -0.626 1.114) 1.862 4.652 ( -0.496 0.816 1.398) 1.693 5.297 ( -3.064 -3.309 -11.220) 12.092 9.409 ( -0.994 -2.197 -2.530) 3.495 10.482 ( -2.121 -4.228 13.846) 14.632 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 4.570 7.160 9.965) 13.094 1.472 ( -1.540 -2.810 0.526) 3.247 1.482 ( 6.346 10.506 4.923) 13.224 1.761 ( -0.215 -1.981 3.180) 3.752 1.960 ( -2.290 7.087 -5.037) 8.991 2.319 ( 0.500 13.979 0.906) 14.017 2.405 ( 6.486 -1.147 2.215) 6.949 2.742 ( 1.377 -2.120 -4.778) 5.405 2.844 ( -0.680 -1.860 6.688) 6.975 3.084 ( 4.559 -1.838 -1.297) 5.084 3.277 ( 4.792 3.338 -7.518) 9.520 3.485 ( -7.416 5.207 -0.986) 9.115 3.586 ( 3.306 -0.898 -0.347) 3.443 3.680 ( 5.921 -0.044 0.251) 5.927 3.853 ( 1.579 11.453 2.608) 11.852 4.416 ( 0.097 -0.760 -1.490) 1.675 4.515 ( -0.162 -3.942 1.843) 4.355 4.656 ( -0.220 0.159 2.243) 2.259 5.131 ( -5.920 -6.171 -7.849) 11.607 9.364 ( -1.019 -1.206 -2.002) 2.550 10.446 ( -2.831 -2.519 9.179) 9.931 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -1.641 3.812 2.658) 4.928 1.428 ( 2.975 -0.067 1.440) 3.306 1.651 ( -1.573 2.927 6.306) 7.128 1.749 ( -1.205 2.949 2.613) 4.121 2.006 ( 3.751 2.258 -4.185) 6.057 2.360 ( -4.125 3.004 -0.948) 5.191 2.498 ( 5.635 0.191 1.915) 5.955 2.704 ( -1.799 -1.988 -4.707) 5.417 2.900 ( 2.048 1.688 3.608) 4.479 3.109 ( 4.667 -3.302 2.817) 6.374 3.278 ( -9.491 6.532 -4.664) 12.430 3.474 ( 0.121 4.380 -1.869) 4.763 3.671 ( 3.777 2.193 2.108) 4.850 3.821 ( 9.108 3.870 -7.905) 12.666 4.034 ( 5.067 7.236 5.028) 10.165 4.410 ( 1.011 -1.337 -0.770) 1.844 4.438 ( -3.323 -6.016 2.219) 7.223 4.667 ( 0.817 0.039 2.062) 2.218 4.920 ( -6.488 -7.532 -4.863) 11.067 9.338 ( -0.339 -0.303 -0.869) 0.981 10.402 ( -2.816 -1.272 4.966) 5.849 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -2.447 3.269 -0.648) 4.135 1.483 ( 1.071 -1.784 0.592) 2.163 1.590 ( -4.489 -0.250 2.402) 5.097 1.764 ( -5.053 5.915 1.517) 7.926 2.074 ( 4.407 -2.915 0.451) 5.303 2.327 ( -1.521 2.914 -1.344) 3.552 2.579 ( 2.513 -7.551 -0.022) 7.958 2.652 ( 0.548 4.174 0.555) 4.247 2.920 ( -1.895 1.750 -1.801) 3.146 3.121 ( -4.487 -1.975 -4.884) 6.920 3.240 ( 0.774 9.090 5.352) 10.577 3.501 ( -2.065 5.493 -0.967) 5.947 3.706 ( -2.094 -0.138 1.909) 2.837 3.967 ( 3.711 1.712 -9.209) 10.075 4.141 ( 0.479 -2.544 4.548) 5.234 4.326 ( -2.179 -2.960 1.019) 3.814 4.421 ( 1.527 -1.313 0.804) 2.168 4.682 ( -2.251 -0.973 -1.017) 2.655 4.808 ( 6.115 -2.420 0.793) 6.624 9.340 ( 0.662 0.224 0.268) 0.749 10.359 ( -2.266 -0.440 1.576) 2.795 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -8.923 -0.340 -0.707) 8.957 1.439 ( -1.016 -0.133 0.453) 1.121 1.561 ( -2.912 0.470 -1.127) 3.158 1.718 ( -3.032 2.179 -0.164) 3.737 2.092 ( -0.666 -1.661 2.420) 3.010 2.345 ( -2.309 5.980 -1.399) 6.561 2.501 ( 0.370 -8.374 1.869) 8.588 2.752 ( 4.036 1.145 0.526) 4.228 2.821 ( -7.976 -0.216 -3.059) 8.545 3.066 ( -0.131 3.125 -3.006) 4.338 3.377 ( 2.057 7.472 5.297) 9.388 3.505 ( -2.771 3.594 -0.196) 4.543 3.615 ( -2.756 -8.217 -1.562) 8.806 3.885 ( -10.050 5.179 -7.402) 13.514 3.999 ( -9.724 -8.349 6.766) 14.493 4.381 ( 7.013 0.057 -1.448) 7.161 4.440 ( 1.217 -0.329 0.204) 1.277 4.632 ( -0.537 -1.152 -0.404) 1.333 5.003 ( 12.402 1.155 1.806) 12.586 9.366 ( 1.695 0.308 0.710) 1.863 10.326 ( -1.384 -0.037 -0.389) 1.438 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -13.032 -0.000 0.000) 13.032 1.411 ( -12.726 -0.000 0.000) 12.726 1.471 ( 3.855 0.000 -0.000) 3.855 1.735 ( 2.314 0.000 -0.000) 2.314 2.021 ( -7.044 -0.000 0.000) 7.044 2.337 ( -3.292 -0.000 0.000) 3.292 2.357 ( -13.285 -0.000 0.000) 13.285 2.727 ( 3.687 0.000 -0.000) 3.687 2.831 ( 1.142 0.000 -0.000) 1.142 3.102 ( 2.102 0.000 -0.000) 2.102 3.432 ( -8.686 -0.000 0.000) 8.686 3.483 ( -0.761 -0.000 0.000) 0.761 3.499 ( 1.135 0.000 -0.000) 1.135 3.735 ( -6.209 -0.000 0.000) 6.209 3.794 ( -8.600 -0.000 0.000) 8.600 4.450 ( -0.014 -0.000 0.000) 0.014 4.483 ( 3.975 0.000 -0.000) 3.975 4.628 ( 0.428 0.000 -0.000) 0.428 5.230 ( 11.509 0.000 -0.000) 11.509 9.407 ( 2.487 0.000 -0.000) 2.487 10.309 ( -0.399 -0.000 0.000) 0.399 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.000 13.853 1.150) 13.900 1.217 ( -0.000 10.443 11.898) 15.831 1.551 ( -0.000 -1.927 0.537) 2.001 1.767 ( -0.000 -4.119 4.905) 6.405 2.114 ( -0.000 9.769 7.334) 12.215 2.134 ( -0.000 14.379 -0.916) 14.408 2.338 ( 0.000 -2.329 -3.713) 4.383 2.694 ( -0.000 12.236 0.561) 12.248 2.812 ( 0.000 -4.341 -1.999) 4.779 3.000 ( 0.000 3.773 -8.987) 9.746 3.211 ( -0.000 -9.179 5.609) 10.757 3.475 ( 0.000 -2.755 -1.299) 3.046 3.526 ( 0.000 -2.268 -2.546) 3.410 3.711 ( -0.000 1.955 1.165) 2.276 3.848 ( -0.000 14.029 0.909) 14.058 4.416 ( 0.000 0.176 -1.068) 1.083 4.494 ( -0.000 -2.093 1.238) 2.431 4.675 ( -0.000 1.091 1.474) 1.833 5.247 ( 0.000 -4.832 -9.412) 10.580 9.387 ( 0.000 -2.026 -2.012) 2.855 10.506 ( -0.000 -3.984 11.868) 12.519 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 1.060 7.172 5.167) 8.903 1.422 ( 5.675 4.325 2.386) 7.523 1.529 ( 0.165 3.223 2.050) 3.823 1.761 ( -0.098 -1.567 7.639) 7.798 2.102 ( -6.635 6.245 -3.440) 9.739 2.332 ( 2.989 -0.190 6.280) 6.958 2.386 ( 7.032 11.382 -5.221) 14.361 2.705 ( -0.734 -2.708 -1.478) 3.172 2.836 ( 0.889 -3.124 1.256) 3.483 3.006 ( -0.996 0.260 1.727) 2.010 3.208 ( 5.205 5.280 -5.104) 9.001 3.490 ( 3.964 -1.697 -1.977) 4.744 3.547 ( 5.142 -0.398 -0.334) 5.168 3.672 ( -5.100 1.175 0.039) 5.234 3.992 ( -0.799 13.813 0.016) 13.836 4.409 ( -0.445 -0.333 -1.034) 1.174 4.481 ( 0.379 -3.169 2.740) 4.207 4.681 ( -0.930 0.719 1.644) 2.021 5.124 ( -3.607 -6.899 -7.130) 10.557 9.358 ( -0.490 -1.267 -1.519) 2.038 10.493 ( -1.719 -2.732 8.467) 9.061 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 1.820 -2.038 0.548) 2.787 1.448 ( -0.260 2.595 1.552) 3.035 1.706 ( 3.242 6.016 6.076) 9.144 1.776 ( 1.338 1.592 4.471) 4.932 2.041 ( -4.531 4.133 -3.819) 7.225 2.380 ( 2.587 -3.385 2.046) 4.727 2.514 ( -3.486 6.909 -2.802) 8.230 2.693 ( 0.663 0.749 -4.488) 4.598 2.850 ( 5.799 -2.189 5.645) 8.384 2.975 ( 2.550 -6.858 0.695) 7.350 3.398 ( 6.057 8.602 -2.510) 10.816 3.555 ( -1.455 3.214 -1.396) 3.794 3.573 ( 1.313 2.328 -3.891) 4.721 3.694 ( 6.941 0.382 1.239) 7.061 4.091 ( -0.020 7.184 -0.214) 7.187 4.397 ( -0.549 0.707 0.309) 0.947 4.445 ( -2.154 -2.982 2.495) 4.445 4.673 ( -0.897 0.000 1.734) 1.952 4.935 ( -5.973 -8.011 -4.871) 11.117 9.337 ( -0.315 -0.460 -0.800) 0.975 10.457 ( -2.686 -1.423 4.797) 5.679 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 2.210 -1.031 -1.508) 2.868 1.481 ( -0.220 1.382 1.394) 1.975 1.690 ( -5.108 -0.293 3.451) 6.172 1.906 ( -0.351 6.340 2.675) 6.890 1.992 ( 0.087 -1.127 -1.804) 2.129 2.378 ( 0.067 0.566 -1.244) 1.369 2.475 ( -1.417 -2.737 0.218) 3.090 2.698 ( -0.350 2.084 -0.302) 2.135 2.931 ( 1.651 1.226 -2.413) 3.170 3.004 ( 5.738 -5.214 2.247) 8.072 3.499 ( -6.759 13.092 -1.566) 14.817 3.536 ( 1.933 1.996 -0.155) 2.783 3.684 ( 2.200 -5.073 4.477) 7.114 3.804 ( 9.729 0.760 -6.692) 11.833 4.150 ( 1.234 1.116 1.129) 2.011 4.370 ( -3.789 -1.161 0.337) 3.977 4.407 ( -0.761 1.204 1.834) 2.322 4.680 ( 1.722 0.295 0.821) 1.930 4.744 ( -4.475 -5.884 -2.218) 7.718 9.333 ( 0.273 -0.008 -0.131) 0.303 10.408 ( -2.914 -0.469 1.713) 3.413 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -0.743 -0.000 0.000) 0.743 1.467 ( -1.981 -0.000 0.000) 1.981 1.600 ( -4.168 -0.000 0.000) 4.168 1.840 ( -7.173 -0.000 0.000) 7.173 2.050 ( 3.977 0.000 -0.000) 3.977 2.414 ( -0.404 -0.000 0.000) 0.404 2.423 ( 1.133 0.000 -0.000) 1.133 2.711 ( 0.849 0.000 -0.000) 0.849 2.935 ( -3.087 -0.000 0.000) 3.087 3.040 ( 2.383 0.000 -0.000) 2.383 3.506 ( -4.922 -0.000 0.000) 4.922 3.561 ( -0.962 -0.000 0.000) 0.962 3.576 ( -2.927 -0.000 0.000) 2.927 3.982 ( 6.322 0.000 -0.000) 6.322 4.105 ( -7.505 -0.000 0.000) 7.505 4.307 ( -0.994 -0.000 0.000) 0.994 4.414 ( 1.130 0.000 -0.000) 1.130 4.644 ( -2.084 -0.000 0.000) 2.084 4.803 ( 10.074 0.000 -0.000) 10.074 9.344 ( 1.012 0.000 -0.000) 1.012 10.361 ( -2.447 -0.000 0.000) 2.447 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.000 -2.279 0.181) 2.286 1.426 ( -0.000 8.355 1.698) 8.526 1.566 ( -0.000 4.477 2.036) 4.918 1.794 ( -0.000 0.287 10.477) 10.481 2.250 ( 0.000 -1.468 -6.529) 6.692 2.263 ( -0.000 3.309 1.882) 3.807 2.407 ( -0.000 10.601 1.688) 10.734 2.664 ( 0.000 -3.708 -1.499) 3.999 2.782 ( 0.000 -4.486 -2.568) 5.169 3.062 ( -0.000 -8.488 3.905) 9.343 3.207 ( -0.000 14.367 -0.595) 14.379 3.447 ( 0.000 0.996 -0.944) 1.372 3.474 ( 0.000 -1.351 -1.122) 1.756 3.726 ( 0.000 1.434 -2.036) 2.490 4.113 ( 0.000 7.656 -2.440) 8.035 4.410 ( 0.000 0.004 -0.838) 0.838 4.481 ( -0.000 1.379 5.167) 5.348 4.702 ( -0.000 0.579 1.049) 1.198 5.057 ( 0.000 -7.835 -5.815) 9.757 9.346 ( 0.000 -0.913 -1.031) 1.377 10.511 ( -0.000 -2.045 6.044) 6.381 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.629 -2.491 -0.659) 2.653 1.484 ( -0.863 2.622 1.030) 2.947 1.685 ( 6.445 5.337 1.084) 8.438 1.816 ( -1.770 0.061 6.458) 6.697 2.155 ( -4.932 1.613 -2.330) 5.688 2.319 ( 1.537 -1.469 1.240) 2.461 2.581 ( 5.587 8.989 -3.226) 11.065 2.655 ( 2.529 0.091 -2.629) 3.649 2.734 ( 1.414 -6.313 1.803) 6.717 2.934 ( -4.366 -5.199 2.809) 7.347 3.357 ( 4.246 3.534 0.430) 5.541 3.482 ( 2.767 2.943 -2.711) 4.865 3.547 ( 7.355 -0.077 0.826) 7.402 3.711 ( -2.722 3.291 -1.203) 4.437 4.129 ( -0.888 0.005 -1.893) 2.090 4.411 ( 0.233 0.181 -0.483) 0.566 4.514 ( -2.808 4.604 4.221) 6.848 4.700 ( -1.006 0.316 0.692) 1.261 4.927 ( -3.601 -6.914 -3.734) 8.644 9.335 ( -0.165 -0.363 -0.480) 0.624 10.498 ( -1.588 -0.946 2.888) 3.429 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 1.774 0.000 -0.000) 1.774 1.490 ( 0.100 0.000 -0.000) 0.100 1.776 ( -3.767 -0.000 0.000) 3.767 1.849 ( 7.417 0.000 -0.000) 7.417 2.071 ( -5.531 -0.000 0.000) 5.531 2.334 ( 1.779 0.000 -0.000) 1.779 2.581 ( -7.891 -0.000 0.000) 7.891 2.687 ( 2.478 0.000 -0.000) 2.478 2.848 ( 10.045 0.000 -0.000) 10.045 2.889 ( 1.612 0.000 -0.000) 1.612 3.464 ( 5.743 0.000 -0.000) 5.743 3.571 ( 6.093 0.000 -0.000) 6.093 3.648 ( 2.349 0.000 -0.000) 2.349 3.697 ( -0.900 -0.000 0.000) 0.900 4.116 ( 1.232 0.000 -0.000) 1.232 4.406 ( -1.065 -0.000 0.000) 1.065 4.483 ( -4.299 -0.000 0.000) 4.299 4.683 ( -1.147 -0.000 0.000) 1.147 4.794 ( -5.411 -0.000 0.000) 5.411 9.330 ( -0.033 -0.000 0.000) 0.033 10.460 ( -2.644 -0.000 0.000) 2.644 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -0.000 0.000 0.000) 0.000 1.525 ( -0.000 0.000 0.000) 0.000 1.638 ( -0.000 0.000 0.000) 0.000 1.850 ( -0.000 0.000 0.000) 0.000 2.202 ( -0.000 0.000 0.000) 0.000 2.308 ( -0.000 0.000 0.000) 0.000 2.544 ( -0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 -0.000) 0.000 2.703 ( -0.000 0.000 0.000) 0.000 2.969 ( -0.000 0.000 0.000) 0.000 3.350 ( -0.000 0.000 0.000) 0.000 3.456 ( -0.000 0.000 0.000) 0.000 3.477 ( -0.000 0.000 0.000) 0.000 3.748 ( -0.000 0.000 0.000) 0.000 4.131 ( -0.000 0.000 0.000) 0.000 4.407 ( -0.000 0.000 0.000) 0.000 4.586 ( -0.000 0.000 0.000) 0.000 4.712 ( -0.000 0.000 0.000) 0.000 4.911 ( -0.000 0.000 0.000) 0.000 9.333 ( -0.000 0.000 0.000) 0.000 10.512 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( -0.000 -0.000 16.499) 16.499 0.184 ( -0.000 -0.000 16.499) 16.499 0.490 ( -0.000 -0.000 43.059) 43.059 1.510 ( 0.000 0.000 -6.574) 6.574 1.510 ( 0.000 0.000 -6.574) 6.574 2.272 ( 0.000 0.000 -0.415) 0.415 2.367 ( -0.000 -0.000 1.815) 1.815 2.454 ( -0.000 -0.000 3.012) 3.012 2.454 ( -0.000 -0.000 3.012) 3.012 3.365 ( -0.000 -0.000 0.207) 0.207 3.524 ( 0.000 0.000 -1.017) 1.017 3.524 ( 0.000 0.000 -1.017) 1.017 3.634 ( -0.000 -0.000 0.870) 0.870 3.634 ( -0.000 -0.000 0.870) 0.870 4.022 ( 0.000 0.000 -7.922) 7.922 4.407 ( 0.000 0.000 -0.140) 0.140 4.407 ( 0.000 -0.000 -0.140) 0.140 4.602 ( -0.000 -0.000 0.561) 0.561 4.602 ( -0.000 -0.000 0.561) 0.561 9.564 ( -0.000 -0.000 1.766) 1.766 11.178 ( 0.000 0.000 -0.357) 0.357 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 17.198 9.929 10.411) 22.422 0.619 ( 14.495 8.369 16.976) 23.839 0.886 ( 22.467 12.971 20.325) 32.956 1.479 ( 2.708 1.564 -11.418) 11.839 1.664 ( 10.227 5.905 -3.334) 12.271 2.073 ( -11.285 -6.516 1.317) 13.098 2.278 ( -0.670 -0.387 7.173) 7.214 2.527 ( 3.093 1.786 5.335) 6.420 2.667 ( 11.135 6.429 -4.201) 13.526 3.265 ( -6.106 -3.525 0.994) 7.120 3.399 ( -6.632 -3.829 -1.991) 7.912 3.526 ( -3.058 -1.766 -0.485) 3.565 3.659 ( 2.826 1.632 0.416) 3.290 3.678 ( 0.431 0.249 1.157) 1.260 3.699 ( -6.048 -3.492 5.541) 8.914 4.404 ( 0.075 0.044 -0.317) 0.329 4.446 ( 2.975 1.718 0.320) 3.450 4.619 ( 0.930 0.537 0.812) 1.347 5.200 ( 16.326 9.426 -32.648) 37.700 9.519 ( -3.197 -1.846 0.617) 3.743 10.728 ( -17.024 -9.829 28.319) 34.473 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 9.472 5.469 19.902) 22.710 0.995 ( 15.094 8.715 8.618) 19.443 1.476 ( 18.427 10.639 5.598) 22.002 1.552 ( 7.270 4.198 -12.569) 15.115 1.794 ( -2.393 -1.382 -1.379) 3.088 1.883 ( -0.939 -0.542 6.415) 6.506 2.394 ( 8.156 4.709 -0.432) 9.427 2.637 ( 4.529 2.615 4.934) 7.190 2.904 ( 9.529 5.502 -6.232) 12.646 3.143 ( -2.896 -1.672 2.567) 4.216 3.212 ( -8.540 -4.931 -0.838) 9.897 3.460 ( -1.777 -1.026 -2.891) 3.546 3.612 ( -1.867 -1.078 2.914) 3.625 3.656 ( -2.466 -1.424 0.119) 2.850 3.723 ( 1.518 0.877 0.884) 1.963 4.413 ( 0.808 0.467 -0.453) 1.038 4.531 ( 3.283 1.896 1.479) 4.070 4.643 ( 0.691 0.399 0.953) 1.243 5.273 ( 0.802 0.463 -18.753) 18.776 9.441 ( -2.942 -1.699 -1.701) 3.800 10.554 ( -7.334 -4.234 17.965) 19.861 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 5.970 3.447 14.388) 15.954 1.307 ( 8.499 4.907 5.326) 11.165 1.522 ( -5.424 -3.132 -0.115) 6.265 1.742 ( 12.342 7.125 -8.450) 16.568 1.854 ( -2.690 -1.553 5.619) 6.420 2.019 ( 11.459 6.616 4.030) 13.832 2.543 ( 3.921 2.264 -6.045) 7.553 2.761 ( 4.362 2.518 -0.572) 5.069 2.966 ( -1.452 -0.839 3.104) 3.528 3.005 ( -8.696 -5.021 4.177) 10.876 3.257 ( 8.802 5.082 -5.765) 11.685 3.424 ( -0.205 -0.118 -0.888) 0.919 3.571 ( -4.281 -2.472 -0.949) 5.034 3.646 ( 5.335 3.080 -3.445) 7.058 3.798 ( 5.473 3.160 5.095) 8.117 4.435 ( 1.117 0.645 -0.716) 1.475 4.583 ( -0.095 -0.055 2.758) 2.760 4.656 ( 0.076 0.044 1.099) 1.102 5.159 ( -4.985 -2.878 -11.474) 12.837 9.375 ( -1.939 -1.119 -1.996) 2.999 10.467 ( -4.885 -2.820 11.164) 12.508 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.965 -0.557 4.618) 4.751 1.447 ( 2.981 1.721 1.877) 3.920 1.487 ( 2.102 1.213 3.584) 4.329 1.762 ( -6.021 -3.476 4.624) 8.350 2.040 ( 13.494 7.791 -3.292) 15.926 2.218 ( 4.325 2.497 1.873) 5.334 2.559 ( 0.554 0.320 -4.853) 4.895 2.712 ( -7.002 -4.043 -5.571) 9.819 2.946 ( -0.783 -0.452 0.282) 0.947 2.947 ( 0.995 0.574 7.824) 7.907 3.312 ( -1.229 -0.710 -0.337) 1.459 3.465 ( -3.738 -2.158 -1.151) 4.467 3.471 ( 2.649 1.530 -1.125) 3.260 3.840 ( 11.705 6.758 -9.835) 16.715 4.030 ( 10.310 5.953 7.668) 14.161 4.455 ( 0.810 0.468 -1.025) 1.388 4.531 ( -5.204 -3.005 2.762) 6.614 4.657 ( -0.278 -0.161 1.225) 1.266 4.985 ( -5.924 -3.420 -5.805) 8.972 9.340 ( -0.574 -0.331 -0.852) 1.080 10.401 ( -3.507 -2.025 6.228) 7.429 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.897 -0.518 2.395) 2.609 1.479 ( -0.684 -0.395 0.770) 1.103 1.549 ( -0.157 -0.090 2.457) 2.463 1.635 ( -3.436 -1.984 0.705) 4.029 2.258 ( -0.764 -0.441 -0.026) 0.883 2.267 ( 2.538 1.465 -1.119) 3.136 2.570 ( 0.108 0.062 -0.485) 0.501 2.574 ( 1.943 1.122 -1.345) 2.616 2.932 ( -0.266 -0.153 -1.423) 1.455 2.955 ( -2.516 -1.453 0.318) 2.923 3.281 ( -0.693 -0.400 -0.955) 1.246 3.423 ( 0.729 0.421 0.552) 1.007 3.516 ( 1.181 0.682 1.919) 2.354 3.991 ( 1.161 0.670 -11.018) 11.100 4.219 ( 0.401 0.231 5.902) 5.920 4.398 ( -3.404 -1.965 0.805) 4.012 4.463 ( 0.194 0.112 -1.185) 1.206 4.655 ( -0.276 -0.160 1.204) 1.246 4.922 ( 3.151 1.819 0.704) 3.706 9.342 ( 0.765 0.442 0.583) 1.059 10.349 ( -2.185 -1.262 2.575) 3.605 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -6.418 -3.705 1.792) 7.624 1.411 ( -5.365 -3.097 -0.994) 6.274 1.479 ( -1.359 -0.785 1.569) 2.219 1.678 ( 4.245 2.451 -2.951) 5.722 2.148 ( -8.966 -5.176 5.787) 11.861 2.190 ( -5.237 -3.023 0.061) 6.047 2.639 ( 3.212 1.854 1.732) 4.093 2.681 ( 3.382 1.953 -9.762) 10.514 2.895 ( 0.920 0.531 4.792) 4.908 2.910 ( -1.524 -0.880 -2.298) 2.894 3.276 ( 0.378 0.218 -2.592) 2.629 3.485 ( 3.541 2.045 0.463) 4.115 3.528 ( -1.242 -0.717 1.111) 1.814 3.823 ( -8.291 -4.787 -8.115) 12.550 4.045 ( -13.200 -7.621 7.852) 17.146 4.456 ( -0.429 -0.247 -1.021) 1.134 4.457 ( 4.779 2.759 -3.663) 6.623 4.653 ( -0.239 -0.138 0.944) 0.984 5.107 ( 9.648 5.570 3.719) 11.745 9.377 ( 1.824 1.053 1.240) 2.444 10.318 ( -0.964 -0.557 0.521) 1.229 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -12.205 -7.046 1.118) 14.137 1.206 ( -11.430 -6.599 -3.003) 13.535 1.537 ( 4.404 2.542 0.869) 5.159 1.760 ( 3.153 1.820 -3.169) 4.827 1.966 ( -8.834 -5.100 10.471) 14.618 1.994 ( -11.983 -6.919 2.455) 14.053 2.585 ( -4.120 -2.379 -12.539) 13.411 2.658 ( -6.657 -3.844 3.654) 8.511 2.870 ( 2.903 1.676 -4.235) 5.402 3.070 ( 8.596 4.963 6.412) 11.816 3.225 ( -4.171 -2.408 -8.290) 9.587 3.493 ( 0.176 0.102 1.339) 1.354 3.569 ( 3.388 1.956 -1.122) 4.070 3.650 ( -7.084 -4.090 1.353) 8.291 3.790 ( -7.139 -4.122 3.407) 8.920 4.438 ( -0.793 -0.458 -0.559) 1.073 4.520 ( 1.306 0.754 -2.735) 3.123 4.648 ( -0.474 -0.274 0.544) 0.772 5.340 ( 8.466 4.888 2.495) 10.089 9.432 ( 2.400 1.386 0.416) 2.803 10.309 ( -0.021 -0.012 1.176) 1.176 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -13.887 -8.017 6.375) 17.256 0.864 ( -16.153 -9.326 -2.804) 18.862 1.462 ( -19.765 -11.411 3.850) 23.145 1.723 ( -2.537 -1.465 -6.485) 7.116 1.798 ( -8.453 -4.880 8.023) 12.635 1.870 ( 5.543 3.201 4.114) 7.609 2.409 ( -11.102 -6.410 0.797) 12.844 2.468 ( -2.117 -1.222 -8.104) 8.465 2.986 ( -3.569 -2.060 1.245) 4.305 3.051 ( 1.535 0.886 -7.246) 7.459 3.289 ( 7.845 4.529 5.136) 10.413 3.505 ( -2.244 -1.296 1.802) 3.156 3.564 ( 2.609 1.507 0.854) 3.132 3.626 ( 1.834 1.059 -2.475) 3.257 3.717 ( -1.906 -1.100 0.592) 2.279 4.419 ( -0.636 -0.367 -0.071) 0.738 4.503 ( -1.858 -1.073 -1.006) 2.370 4.633 ( -0.896 -0.517 0.243) 1.063 5.505 ( 5.146 2.971 -3.761) 7.032 9.486 ( 2.272 1.311 -1.779) 3.169 10.332 ( 0.989 0.571 7.794) 7.877 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.000 17.123 6.438) 18.293 0.678 ( -0.000 14.329 18.824) 23.657 1.041 ( -0.000 25.478 24.222) 35.154 1.493 ( 0.000 7.009 -9.622) 11.904 1.599 ( 0.000 10.298 -6.388) 12.119 2.114 ( -0.000 -10.262 1.725) 10.406 2.326 ( -0.000 -0.649 6.905) 6.935 2.431 ( -0.000 -2.199 2.229) 3.131 2.701 ( -0.000 12.376 -1.346) 12.449 3.226 ( 0.000 -9.866 -0.579) 9.883 3.505 ( -0.000 -0.747 1.095) 1.326 3.513 ( -0.000 -5.208 4.077) 6.614 3.595 ( 0.000 -0.152 -3.587) 3.590 3.656 ( 0.000 -3.011 -0.916) 3.147 3.716 ( -0.000 -3.713 2.174) 4.303 4.409 ( 0.000 0.143 -0.188) 0.236 4.448 ( -0.000 2.858 0.590) 2.918 4.618 ( -0.000 1.068 0.855) 1.368 5.111 ( 0.000 21.574 -27.476) 34.934 9.524 ( -0.000 -4.207 1.692) 4.535 10.823 ( -0.000 -18.983 22.100) 29.133 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 14.636 11.761 7.667) 20.281 0.951 ( 7.626 10.187 16.921) 21.172 1.410 ( 4.747 14.952 3.963) 16.180 1.566 ( 2.423 18.317 -0.107) 18.476 1.782 ( 5.540 7.336 -3.191) 9.731 1.946 ( -6.122 -6.029 3.761) 9.380 2.316 ( 1.437 -0.069 4.091) 4.336 2.566 ( 9.623 1.886 0.831) 9.841 2.827 ( 3.492 8.572 -6.183) 11.131 3.100 ( -2.348 -10.189 1.587) 10.575 3.400 ( -7.871 0.821 4.550) 9.128 3.451 ( -2.150 -2.534 -2.589) 4.212 3.622 ( 0.442 -3.654 -2.277) 4.328 3.643 ( 2.323 -1.995 1.411) 3.372 3.702 ( 0.396 0.644 -0.615) 0.975 4.414 ( -0.013 0.528 -0.555) 0.766 4.499 ( 2.573 2.369 1.388) 3.762 4.639 ( 0.532 0.809 1.076) 1.447 5.205 ( 1.620 7.110 -20.303) 21.573 9.462 ( -2.254 -3.529 0.250) 4.194 10.680 ( -5.865 -9.381 18.031) 21.155 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 7.900 4.971 13.967) 16.799 1.274 ( 9.641 10.915 7.045) 16.177 1.522 ( 1.775 0.142 -2.408) 2.995 1.696 ( -3.204 6.201 -6.997) 9.884 1.888 ( 0.568 1.681 8.085) 8.278 2.004 ( 5.459 14.409 4.755) 16.125 2.421 ( 7.313 0.057 -0.452) 7.327 2.722 ( 3.653 2.620 -3.184) 5.509 2.953 ( -0.592 -2.221 3.665) 4.327 3.006 ( 8.234 -0.188 -6.984) 10.799 3.291 ( -6.575 2.514 2.770) 7.564 3.392 ( -2.083 -1.193 -2.286) 3.315 3.601 ( 0.892 -0.561 -2.281) 2.512 3.647 ( -1.424 2.351 -0.602) 2.814 3.743 ( 4.353 0.703 2.641) 5.140 4.418 ( 0.531 0.093 -0.979) 1.118 4.568 ( 2.066 -0.283 2.276) 3.086 4.658 ( 0.432 0.344 1.637) 1.727 5.160 ( -2.863 -0.443 -13.352) 13.663 9.391 ( -2.102 -2.074 -0.859) 3.075 10.566 ( -5.322 -5.150 12.535) 14.560 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.635 2.211 7.424) 7.772 1.434 ( -0.157 1.059 1.598) 1.924 1.526 ( 1.181 6.088 3.868) 7.309 1.810 ( 1.636 -1.807 4.581) 5.189 1.891 ( 5.468 5.243 -2.731) 8.053 2.232 ( 1.980 9.420 2.456) 9.934 2.503 ( 3.234 -0.686 -2.942) 4.425 2.721 ( -0.413 -2.196 -7.699) 8.016 2.930 ( 0.284 -1.823 7.272) 7.502 3.071 ( -5.242 3.815 1.959) 6.773 3.299 ( 2.015 -3.808 -1.923) 4.718 3.365 ( 2.338 3.274 -4.452) 6.000 3.596 ( -1.459 3.641 -1.168) 4.092 3.697 ( 5.154 5.462 -5.494) 9.305 3.926 ( 10.029 5.193 5.861) 12.724 4.427 ( 1.331 -0.758 -1.339) 2.034 4.559 ( -1.543 -4.180 2.416) 5.069 4.672 ( -0.182 0.356 2.040) 2.078 5.018 ( -5.327 -4.137 -7.762) 10.283 9.345 ( -0.980 -0.769 -0.630) 1.396 10.474 ( -4.549 -3.300 7.846) 9.651 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -2.234 1.603 1.088) 2.957 1.487 ( 1.630 0.969 1.560) 2.456 1.593 ( -2.582 4.288 4.582) 6.786 1.715 ( -5.878 -3.002 3.827) 7.629 2.112 ( 10.285 0.472 -1.340) 10.382 2.287 ( -1.221 1.688 -0.256) 2.098 2.556 ( 2.706 3.804 -0.801) 4.737 2.651 ( -2.760 0.497 -4.088) 4.957 2.922 ( -1.025 -2.079 1.627) 2.832 3.003 ( -6.764 2.759 -1.035) 7.378 3.302 ( 5.298 -4.388 0.784) 6.924 3.377 ( -3.328 3.736 -0.458) 5.024 3.617 ( -3.175 7.256 1.088) 7.995 3.880 ( 8.924 4.064 -10.209) 14.155 4.160 ( 7.573 1.806 3.566) 8.563 4.431 ( -0.637 -3.010 0.172) 3.082 4.460 ( -2.959 -3.955 2.092) 5.364 4.676 ( -0.764 0.758 1.012) 1.477 4.882 ( -0.604 -3.875 -1.931) 4.372 9.336 ( 0.345 0.142 0.174) 0.412 10.397 ( -3.483 -2.082 4.425) 6.004 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -3.495 0.629 2.485) 4.334 1.467 ( -4.023 -2.048 -0.042) 4.514 1.550 ( -4.023 -0.275 2.575) 4.785 1.656 ( -1.359 3.180 0.453) 3.488 2.177 ( 0.170 -5.220 1.684) 5.487 2.272 ( -2.140 1.102 -0.615) 2.484 2.596 ( 0.761 1.007 1.027) 1.628 2.714 ( 1.735 8.972 -1.792) 9.312 2.825 ( -2.648 -7.908 -1.005) 8.400 2.940 ( -1.593 3.264 -4.400) 5.706 3.361 ( -1.670 2.989 3.355) 4.793 3.385 ( 3.248 1.779 -0.287) 3.714 3.630 ( -3.521 5.724 0.837) 6.772 3.865 ( -5.868 -4.638 -9.840) 12.361 4.187 ( -6.841 -6.566 5.059) 10.747 4.370 ( 4.154 -0.396 -0.928) 4.275 4.450 ( 0.402 -0.461 -0.959) 1.138 4.659 ( -0.805 -0.866 0.812) 1.434 4.977 ( 10.395 2.050 1.832) 10.753 9.359 ( 1.487 0.593 0.430) 1.658 10.344 ( -2.129 -1.166 2.768) 3.682 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -11.440 -4.643 4.338) 13.086 1.380 ( -9.557 1.124 -0.346) 9.629 1.490 ( 0.961 -0.458 1.326) 1.700 1.708 ( 3.106 2.113 -1.413) 4.014 2.080 ( -6.281 -4.533 4.114) 8.771 2.208 ( -8.267 3.657 3.874) 9.835 2.555 ( -8.194 -8.500 -7.096) 13.775 2.680 ( 4.729 2.509 0.249) 5.359 2.873 ( 1.099 -2.573 -0.746) 2.896 2.979 ( 4.082 7.024 -0.798) 8.163 3.349 ( -7.420 6.261 -3.581) 10.348 3.444 ( 2.847 -0.786 1.711) 3.413 3.612 ( -3.352 4.035 -1.281) 5.400 3.673 ( -2.911 -5.770 -3.083) 7.161 3.929 ( -12.323 -8.043 5.603) 15.746 4.445 ( -0.158 0.088 -1.199) 1.213 4.469 ( 4.393 1.107 -1.886) 4.907 4.646 ( 0.071 -1.203 1.008) 1.571 5.209 ( 11.133 2.359 0.490) 11.391 9.399 ( 2.264 0.647 -0.596) 2.429 10.322 ( -0.613 -0.511 3.763) 3.847 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -13.656 -3.967 9.077) 16.870 1.135 ( -17.384 0.577 0.418) 17.399 1.554 ( 2.748 -0.811 -0.214) 2.873 1.762 ( 0.491 0.276 0.231) 0.609 1.893 ( -9.681 -4.109 3.401) 11.053 2.047 ( -16.930 2.112 4.449) 17.632 2.326 ( -1.844 -8.181 -3.963) 9.275 2.707 ( -10.182 4.497 -2.433) 11.393 2.882 ( 8.173 -0.216 0.990) 8.236 3.092 ( -1.223 2.173 -8.784) 9.131 3.255 ( -1.439 2.318 2.829) 3.930 3.511 ( 2.452 0.258 1.350) 2.811 3.542 ( -2.254 -4.740 3.149) 6.121 3.642 ( -0.851 3.580 -2.156) 4.264 3.734 ( -3.304 -3.163 1.391) 4.780 4.435 ( -0.804 0.337 -0.745) 1.147 4.511 ( 0.071 0.331 -0.352) 0.489 4.640 ( -0.175 -0.675 0.704) 0.991 5.390 ( 7.947 0.529 -4.832) 9.316 9.442 ( 2.553 0.389 -2.592) 3.659 10.346 ( 1.323 -0.067 8.907) 9.005 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.000 16.623 3.689) 17.027 1.057 ( -0.000 10.203 16.345) 19.268 1.507 ( 0.000 7.539 -2.720) 8.015 1.794 ( -0.000 17.591 15.522) 23.460 1.811 ( 0.000 14.727 -7.703) 16.619 1.951 ( -0.000 -3.942 3.184) 5.067 2.397 ( -0.000 -2.947 2.977) 4.189 2.417 ( -0.000 7.745 -0.323) 7.751 2.839 ( 0.000 2.582 -8.425) 8.812 3.042 ( -0.000 -7.313 2.709) 7.798 3.407 ( -0.000 -7.902 4.622) 9.154 3.516 ( 0.000 0.063 -3.022) 3.022 3.553 ( 0.000 -1.372 -3.562) 3.817 3.613 ( -0.000 3.137 4.196) 5.239 3.713 ( 0.000 1.266 -2.847) 3.116 4.409 ( 0.000 0.144 -0.604) 0.621 4.505 ( -0.000 1.436 1.591) 2.143 4.653 ( -0.000 1.464 1.260) 1.932 5.199 ( 0.000 5.699 -17.185) 18.106 9.443 ( 0.000 -4.056 0.417) 4.077 10.691 ( -0.000 -9.430 15.034) 17.747 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 8.509 11.047 6.526) 15.396 1.257 ( 5.869 9.796 9.132) 14.622 1.537 ( -1.415 2.003 -0.561) 2.515 1.805 ( -4.701 1.030 -1.633) 5.082 1.943 ( -0.590 5.412 1.725) 5.711 2.107 ( 4.088 15.628 6.292) 17.336 2.359 ( 0.991 1.478 5.422) 5.706 2.648 ( 7.624 7.635 -1.935) 10.962 2.835 ( 5.307 0.642 -10.219) 11.533 2.969 ( -1.900 -4.863 3.630) 6.359 3.302 ( -2.789 -7.865 1.565) 8.490 3.520 ( -1.088 -0.029 -5.495) 5.602 3.539 ( 2.244 -0.012 0.746) 2.365 3.665 ( -1.002 1.368 3.188) 3.611 3.730 ( 0.783 7.818 -2.017) 8.112 4.411 ( 0.059 -0.170 -1.016) 1.032 4.536 ( 1.703 -0.584 2.666) 3.217 4.669 ( -0.258 1.042 1.534) 1.872 5.159 ( -2.130 0.429 -12.754) 12.938 9.394 ( -1.212 -2.848 -0.177) 3.100 10.626 ( -3.054 -6.669 11.289) 13.463 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 4.455 4.118 7.946) 9.997 1.475 ( -3.634 -3.386 0.190) 4.970 1.534 ( 8.568 10.351 3.695) 13.936 1.797 ( 0.031 4.913 1.014) 5.017 1.920 ( -3.647 1.056 0.457) 3.824 2.321 ( 1.777 10.669 -0.967) 10.859 2.441 ( 3.355 0.054 4.283) 5.440 2.677 ( -0.758 -1.414 -6.123) 6.330 2.934 ( 0.955 -2.839 8.512) 9.024 3.064 ( 9.144 5.889 -2.221) 11.101 3.208 ( 1.857 -2.392 -4.551) 5.467 3.456 ( -6.231 5.061 -4.955) 9.433 3.554 ( 2.368 -1.316 -3.378) 4.330 3.708 ( 2.936 0.759 3.412) 4.564 3.875 ( 4.187 10.994 1.343) 11.841 4.401 ( 0.039 -0.653 -1.281) 1.438 4.540 ( -0.362 -3.917 2.664) 4.751 4.681 ( 0.081 0.169 2.265) 2.273 5.038 ( -4.815 -3.824 -8.375) 10.390 9.351 ( -0.965 -1.298 -0.313) 1.648 10.541 ( -3.974 -4.462 7.415) 9.523 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -2.619 0.033 -1.108) 2.844 1.466 ( 2.398 0.758 3.530) 4.334 1.719 ( -1.721 5.953 4.989) 7.956 1.789 ( -2.947 -0.799 4.802) 5.691 1.966 ( 6.105 3.243 -2.650) 7.404 2.348 ( -3.775 2.118 -0.812) 4.404 2.520 ( 4.692 0.086 1.394) 4.896 2.643 ( -0.396 1.193 -5.447) 5.590 2.939 ( -1.510 -1.811 3.279) 4.039 3.141 ( 5.765 -6.830 0.872) 8.980 3.233 ( -8.115 10.820 -1.485) 13.606 3.457 ( 0.171 5.389 -1.283) 5.542 3.655 ( 9.313 4.977 -5.674) 11.987 3.768 ( 1.378 2.254 -0.785) 2.756 4.076 ( 6.040 5.680 2.559) 8.677 4.398 ( 0.988 -0.663 -0.849) 1.461 4.468 ( -2.636 -5.871 2.748) 6.997 4.687 ( 0.177 -0.321 1.471) 1.516 4.868 ( -4.877 -6.205 -3.991) 8.844 9.334 ( -0.062 -0.222 0.003) 0.231 10.455 ( -3.797 -2.877 4.325) 6.435 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.913 2.176 -1.489) 2.790 1.491 ( -0.527 -1.105 0.559) 1.346 1.632 ( -6.090 -2.411 5.033) 8.261 1.787 ( -5.529 5.132 2.478) 7.940 2.078 ( 5.479 -2.262 0.261) 5.933 2.313 ( -1.461 2.708 -0.822) 3.186 2.577 ( 2.933 -6.570 -0.213) 7.198 2.662 ( 1.774 4.661 1.054) 5.098 2.900 ( -2.491 0.600 -1.614) 3.028 3.051 ( -6.794 1.977 -7.287) 10.157 3.311 ( 2.428 6.207 7.095) 9.734 3.493 ( -1.867 5.655 -0.294) 5.962 3.725 ( -2.981 -1.475 0.950) 3.459 3.864 ( 3.128 4.263 -8.849) 10.309 4.163 ( 1.874 -1.593 -0.269) 2.474 4.356 ( -3.281 -4.677 4.336) 7.172 4.426 ( 1.063 -0.914 -0.054) 1.403 4.673 ( -2.144 -1.659 -0.450) 2.748 4.815 ( 7.573 -1.637 0.302) 7.754 9.342 ( 0.881 0.195 0.021) 0.903 10.384 ( -2.829 -1.752 2.798) 4.348 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -7.763 -0.951 2.756) 8.292 1.441 ( -0.865 -0.304 -0.047) 0.919 1.570 ( -3.619 0.037 2.908) 4.642 1.723 ( -4.150 1.885 1.029) 4.672 2.102 ( 0.048 -3.045 -0.618) 3.108 2.339 ( -1.420 5.861 0.536) 6.054 2.523 ( 0.192 -9.418 1.655) 9.564 2.754 ( 1.661 1.442 -0.312) 2.222 2.796 ( -6.514 1.998 -1.072) 6.898 3.022 ( 0.842 5.831 -4.395) 7.350 3.433 ( 1.031 5.745 3.327) 6.718 3.503 ( -3.119 4.210 1.218) 5.379 3.599 ( -2.561 -10.417 -1.588) 10.844 3.804 ( -9.649 7.301 -7.069) 14.014 4.061 ( -9.099 -8.238 4.128) 12.950 4.371 ( 5.994 0.861 -0.208) 6.059 4.439 ( 1.196 -0.109 -0.294) 1.236 4.636 ( -0.225 -1.292 1.017) 1.660 5.008 ( 12.418 0.223 -0.900) 12.453 9.365 ( 1.604 0.116 -0.873) 1.830 10.345 ( -1.237 -1.034 3.514) 3.866 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -11.524 -0.404 8.078) 14.079 1.430 ( -12.804 1.264 3.386) 13.304 1.471 ( 3.827 -1.051 0.110) 3.971 1.739 ( 2.307 0.923 0.928) 2.653 2.006 ( -6.316 -3.168 -2.842) 7.617 2.318 ( -10.528 -8.930 -1.213) 13.859 2.381 ( -5.675 8.915 2.362) 10.829 2.749 ( 2.930 2.781 3.059) 5.067 2.818 ( 1.067 -1.375 -1.637) 2.389 3.096 ( 1.940 3.282 -0.911) 3.920 3.366 ( -6.882 1.353 -7.993) 10.634 3.489 ( -0.994 -7.736 0.123) 7.801 3.549 ( -0.305 4.397 5.655) 7.170 3.707 ( -5.050 5.649 -3.641) 8.406 3.819 ( -9.562 -5.572 3.280) 11.542 4.435 ( 0.615 0.227 -1.817) 1.932 4.496 ( 3.424 1.385 1.652) 4.047 4.635 ( 0.261 -0.282 1.302) 1.358 5.203 ( 10.582 -1.219 -4.705) 11.645 9.391 ( 2.055 -0.211 -2.466) 3.217 10.351 ( 0.937 -0.736 6.955) 7.056 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 13.291 3.075) 13.642 1.323 ( -0.000 6.465 6.859) 9.426 1.558 ( -0.000 -1.383 0.583) 1.501 1.847 ( -0.000 -1.809 8.977) 9.157 2.047 ( 0.000 14.123 -11.813) 18.412 2.189 ( -0.000 5.034 5.325) 7.328 2.371 ( -0.000 -2.288 6.854) 7.226 2.706 ( -0.000 5.383 0.339) 5.393 2.770 ( 0.000 11.570 -4.525) 12.424 2.938 ( 0.000 -3.899 -1.497) 4.177 3.263 ( -0.000 -9.027 3.481) 9.675 3.462 ( 0.000 -1.844 -1.021) 2.107 3.498 ( 0.000 -1.656 -2.160) 2.722 3.701 ( 0.000 0.551 -3.148) 3.196 3.854 ( -0.000 14.089 0.536) 14.099 4.406 ( 0.000 0.062 -0.631) 0.634 4.522 ( -0.000 -1.497 3.613) 3.911 4.689 ( -0.000 1.077 1.057) 1.509 5.132 ( 0.000 -1.655 -10.622) 10.750 9.375 ( 0.000 -2.507 -0.151) 2.511 10.623 ( -0.000 -6.206 8.548) 10.563 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 2.055 4.025 3.860) 5.944 1.438 ( 4.313 1.268 0.731) 4.555 1.550 ( 1.300 5.233 1.628) 5.633 1.863 ( -1.377 0.101 9.419) 9.520 2.041 ( -6.139 6.610 -6.678) 11.223 2.334 ( 6.891 6.517 -4.251) 10.393 2.406 ( 1.320 0.569 6.407) 6.566 2.664 ( -0.238 -2.213 -5.427) 5.866 2.875 ( 2.663 -6.188 4.856) 8.305 3.027 ( 1.693 10.283 2.557) 10.730 3.177 ( 0.617 0.533 -0.614) 1.021 3.443 ( 2.061 -0.931 -5.598) 6.038 3.550 ( 3.544 0.167 0.010) 3.548 3.671 ( -1.073 0.200 -0.188) 1.108 3.987 ( -0.466 12.685 -0.523) 12.704 4.400 ( -0.526 0.055 -0.576) 0.782 4.521 ( -0.159 -2.540 4.088) 4.815 4.696 ( -0.514 0.504 1.086) 1.303 5.038 ( -3.103 -4.554 -7.713) 9.479 9.349 ( -0.471 -1.396 -0.156) 1.481 10.572 ( -2.113 -4.746 5.301) 7.422 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.849 -3.676 -0.405) 3.795 1.471 ( 0.360 1.958 2.210) 2.974 1.749 ( 6.942 7.402 2.127) 10.369 1.836 ( -2.729 -2.836 5.142) 6.475 1.999 ( -4.041 6.507 -3.565) 8.448 2.397 ( 1.460 -4.976 0.605) 5.221 2.476 ( -1.144 7.122 -3.157) 7.874 2.649 ( 0.972 2.026 -3.248) 3.949 2.924 ( 4.296 -4.090 7.353) 9.447 2.987 ( 1.414 -7.514 0.938) 7.703 3.383 ( 5.354 11.799 0.257) 12.959 3.490 ( 4.396 3.980 -9.362) 11.082 3.542 ( -1.869 3.622 -0.714) 4.138 3.731 ( 4.346 -1.165 3.800) 5.889 4.090 ( 1.251 6.303 0.082) 6.426 4.394 ( -0.458 1.216 -0.430) 1.369 4.478 ( -2.942 -2.785 2.746) 4.894 4.689 ( -0.660 -0.581 1.147) 1.445 4.882 ( -5.219 -6.315 -4.466) 9.330 9.333 ( -0.216 -0.405 0.038) 0.461 10.498 ( -3.033 -3.226 2.478) 5.074 ======================= Grid point 152 (59/116) ======================= q-point: ( 0.70 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 1.420 0.128 -0.984) 1.733 1.495 ( -0.048 0.080 0.949) 0.953 1.721 ( -5.195 -3.391 2.022) 6.525 1.932 ( -0.799 5.925 1.868) 6.264 1.975 ( 1.536 -1.238 -1.285) 2.354 2.369 ( -0.486 0.795 -0.504) 1.059 2.471 ( -0.518 -2.036 -0.658) 2.201 2.696 ( 0.737 2.899 -0.081) 2.993 2.914 ( 0.592 -0.081 -0.779) 0.982 3.025 ( 3.372 -4.457 1.404) 5.762 3.485 ( -2.934 11.444 -0.796) 11.840 3.535 ( 1.308 2.433 -0.027) 2.762 3.723 ( -2.011 -6.723 2.084) 7.320 3.741 ( 11.161 6.720 -3.950) 13.613 4.157 ( 1.267 0.642 0.300) 1.452 4.381 ( -2.317 -1.763 1.705) 3.374 4.417 ( -1.565 0.204 -0.190) 1.589 4.685 ( 0.702 -0.013 0.153) 0.719 4.726 ( -2.971 -4.555 -1.051) 5.539 9.333 ( 0.286 0.016 0.080) 0.298 10.424 ( -2.867 -2.037 0.949) 3.643 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.054 2.582 -0.022) 2.583 1.464 ( -2.449 -1.992 -0.275) 3.168 1.614 ( -3.133 -2.170 2.370) 4.489 1.850 ( -6.939 -1.386 1.699) 7.278 2.039 ( 3.499 -0.571 -1.793) 3.973 2.406 ( -0.351 3.768 -0.899) 3.890 2.439 ( 1.592 -3.230 2.140) 4.188 2.708 ( 0.555 -0.975 -0.438) 1.204 2.945 ( -3.066 2.401 1.611) 4.215 3.020 ( 1.953 2.169 -3.284) 4.394 3.513 ( -4.942 -7.998 0.793) 9.435 3.555 ( -2.917 -1.070 -1.104) 3.297 3.588 ( -0.583 6.347 2.484) 6.840 3.951 ( 3.029 6.625 -5.084) 8.884 4.115 ( -4.684 -3.002 1.487) 5.759 4.324 ( -1.176 -1.341 2.836) 3.350 4.406 ( 1.393 -0.557 -1.224) 1.936 4.651 ( -2.029 0.850 1.176) 2.495 4.794 ( 9.793 -0.667 -1.490) 9.929 9.342 ( 0.737 -0.054 -0.445) 0.862 10.368 ( -1.733 -1.306 1.320) 2.540 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -7.021 -1.125 4.371) 8.346 1.431 ( -0.677 0.574 -0.838) 1.221 1.591 ( -2.284 -1.226 4.170) 4.911 1.727 ( -2.537 -2.429 1.362) 3.767 2.054 ( -1.960 1.367 -4.152) 4.790 2.361 ( -2.028 -6.113 0.994) 6.517 2.488 ( -1.190 7.085 -0.280) 7.189 2.740 ( 4.899 -0.859 -1.836) 5.301 2.859 ( -6.995 1.263 3.656) 7.993 3.088 ( 0.146 1.395 1.307) 1.917 3.326 ( 0.952 -9.937 -4.056) 10.775 3.496 ( -3.156 -1.995 -1.754) 4.126 3.639 ( -2.443 4.121 2.815) 5.557 3.914 ( -9.749 7.908 -8.156) 14.970 3.967 ( -9.327 -2.296 6.719) 11.723 4.400 ( 5.484 1.271 1.843) 5.924 4.434 ( 2.730 0.016 -0.782) 2.839 4.645 ( -0.696 0.945 1.733) 2.094 4.970 ( 11.438 -1.812 -3.930) 12.229 9.352 ( 1.081 -0.323 -1.495) 1.873 10.351 ( 0.215 -1.060 3.747) 3.900 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 0.000 -3.711 -0.624) 3.763 1.447 ( -0.000 7.580 1.876) 7.808 1.584 ( -0.000 3.915 1.319) 4.131 1.902 ( -0.000 -2.374 8.038) 8.381 2.160 ( 0.000 5.010 -8.245) 9.648 2.268 ( 0.000 3.231 -0.999) 3.382 2.450 ( -0.000 4.962 5.058) 7.086 2.609 ( 0.000 -1.699 -7.210) 7.407 2.793 ( -0.000 -6.394 3.640) 7.358 3.096 ( -0.000 -8.983 2.197) 9.248 3.219 ( -0.000 15.684 2.730) 15.920 3.442 ( 0.000 0.593 -0.201) 0.626 3.460 ( 0.000 -0.741 -1.283) 1.481 3.697 ( 0.000 2.220 -2.802) 3.575 4.094 ( -0.000 7.058 -0.581) 7.082 4.406 ( -0.000 0.110 0.057) 0.124 4.536 ( -0.000 1.356 4.197) 4.410 4.709 ( -0.000 0.362 0.138) 0.387 4.989 ( 0.000 -5.589 -5.931) 8.149 9.341 ( 0.000 -0.882 0.003) 0.882 10.559 ( -0.000 -4.044 2.375) 4.690 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.786 -2.165 -0.124) 2.307 1.496 ( -0.767 1.502 0.965) 1.943 1.691 ( 6.456 4.335 -0.176) 7.779 1.859 ( -2.273 -4.671 0.903) 5.272 2.129 ( -4.358 4.446 -2.126) 6.578 2.318 ( 1.743 -1.429 -1.356) 2.630 2.559 ( 2.469 8.493 -0.652) 8.869 2.608 ( 3.120 1.040 -4.138) 5.286 2.788 ( 4.251 -5.696 6.318) 9.509 2.962 ( -4.547 -7.300 2.018) 8.833 3.362 ( 3.798 2.332 0.002) 4.456 3.443 ( 1.613 5.431 -3.535) 6.678 3.561 ( 6.373 0.643 1.464) 6.571 3.709 ( -0.983 3.700 0.792) 3.910 4.125 ( -0.884 0.959 1.126) 1.723 4.410 ( 0.106 0.455 0.336) 0.576 4.543 ( -3.018 1.885 0.711) 3.628 4.703 ( -0.768 -0.090 -0.160) 0.790 4.889 ( -3.361 -3.847 -2.706) 5.781 9.334 ( -0.152 -0.195 0.283) 0.376 10.512 ( -1.574 -2.868 -0.374) 3.293 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 1.725 0.606 0.807) 1.999 1.491 ( 0.075 -1.031 0.234) 1.060 1.753 ( -3.008 -3.927 -3.940) 6.324 1.840 ( 7.249 -1.349 -1.617) 7.548 2.073 ( -5.344 1.699 0.362) 5.619 2.326 ( 2.152 0.011 -1.202) 2.465 2.579 ( -7.339 2.715 -0.341) 7.833 2.683 ( 2.613 2.223 -0.632) 3.489 2.868 ( 5.804 -3.750 2.399) 7.315 2.902 ( 4.764 -1.655 3.218) 5.982 3.450 ( 5.584 0.760 -2.961) 6.366 3.528 ( 4.361 3.189 -4.681) 7.148 3.691 ( 3.524 -1.071 4.896) 6.127 3.713 ( -0.323 0.612 2.890) 2.972 4.125 ( 0.570 0.281 1.542) 1.668 4.410 ( -0.999 0.257 0.684) 1.238 4.463 ( -4.047 -3.021 -3.474) 6.130 4.679 ( -1.092 -1.021 -0.526) 1.585 4.802 ( -5.420 3.571 1.071) 6.578 9.333 ( -0.113 0.194 0.519) 0.566 10.448 ( -2.253 -1.779 -2.026) 3.514 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 2.843 2.140 1.092) 3.722 1.467 ( -0.807 -3.172 -0.858) 3.384 1.649 ( -3.117 -2.378 -3.621) 5.337 1.875 ( 0.909 -6.723 -2.703) 7.302 2.015 ( -1.495 1.804 2.248) 3.247 2.394 ( 1.604 0.424 1.352) 2.140 2.463 ( -2.416 1.705 -1.834) 3.480 2.703 ( -1.092 -0.956 0.497) 1.534 2.960 ( 2.752 -3.624 0.893) 4.637 2.986 ( 4.612 6.261 0.671) 7.805 3.514 ( -8.550 -12.078 0.799) 14.819 3.541 ( 3.085 -1.921 0.958) 3.759 3.630 ( 4.777 4.464 -4.764) 8.089 3.882 ( 7.856 2.962 6.902) 10.869 4.133 ( -0.006 -2.663 -1.659) 3.138 4.359 ( -2.562 -1.611 -2.590) 3.983 4.393 ( -0.973 0.685 0.442) 1.269 4.667 ( 2.073 -0.821 -1.433) 2.651 4.771 ( -5.369 7.188 2.436) 9.296 9.336 ( -0.049 0.203 0.455) 0.501 10.387 ( -1.893 -1.103 -1.941) 2.928 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -2.630 -4.555 0.000) 5.260 1.480 ( 1.550 2.684 -0.000) 3.100 1.577 ( -1.143 -1.980 -0.000) 2.287 1.755 ( -3.952 -6.845 -0.000) 7.903 2.071 ( 2.411 4.176 0.000) 4.822 2.336 ( -1.720 -2.980 -0.000) 3.441 2.579 ( 4.023 6.969 -0.000) 8.047 2.649 ( -1.661 -2.876 -0.000) 3.321 2.932 ( -1.486 -2.574 0.000) 2.972 3.152 ( 4.656 8.065 -0.000) 9.312 3.204 ( -8.386 -14.526 0.000) 16.773 3.508 ( -2.826 -4.894 0.000) 5.651 3.693 ( -0.592 -1.026 -0.000) 1.184 4.053 ( 2.750 4.764 -0.000) 5.501 4.079 ( -0.920 -1.594 0.000) 1.840 4.323 ( 0.562 0.974 -0.000) 1.125 4.415 ( 1.129 1.956 -0.000) 2.258 4.689 ( -0.325 -0.563 -0.000) 0.651 4.803 ( 2.619 4.536 0.000) 5.238 9.338 ( 0.024 0.041 -0.000) 0.047 10.351 ( -0.528 -0.915 -0.000) 1.056 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -0.000 0.782 0.522) 0.940 1.520 ( 0.000 -1.005 -0.906) 1.353 1.636 ( 0.000 -0.459 -0.324) 0.562 1.814 ( 0.000 -5.824 -6.294) 8.575 2.209 ( -0.000 3.121 1.253) 3.363 2.298 ( 0.000 -0.335 -1.716) 1.748 2.546 ( -0.000 -0.126 0.480) 0.497 2.583 ( 0.000 3.180 -3.665) 4.852 2.758 ( -0.000 -0.444 7.099) 7.113 2.968 ( 0.000 -2.521 -0.231) 2.532 3.337 ( 0.000 -1.333 -2.145) 2.526 3.452 ( 0.000 0.753 -0.624) 0.978 3.490 ( -0.000 0.390 2.218) 2.252 3.758 ( -0.000 1.490 1.849) 2.374 4.153 ( -0.000 0.993 3.652) 3.784 4.412 ( -0.000 0.137 0.968) 0.977 4.560 ( 0.000 -3.971 -4.343) 5.884 4.707 ( 0.000 -0.248 -0.966) 0.997 4.918 ( -0.000 4.267 1.140) 4.416 9.337 ( -0.000 0.286 0.700) 0.756 10.493 ( 0.000 -1.971 -3.264) 3.813 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.613 1.987 0.543) 2.149 1.474 ( -0.582 -3.521 -0.739) 3.645 1.665 ( 5.327 -7.016 -2.823) 9.251 1.728 ( -0.076 -1.746 -8.297) 8.479 2.178 ( -5.305 -0.121 1.741) 5.585 2.296 ( 1.438 0.516 -2.572) 2.991 2.623 ( 5.265 -3.546 3.393) 7.198 2.644 ( 7.298 -0.149 -1.847) 7.529 2.768 ( -4.204 2.525 5.574) 7.424 2.903 ( -2.950 2.744 -2.408) 4.694 3.357 ( 4.743 -1.933 0.415) 5.138 3.474 ( 2.031 1.230 -3.835) 4.510 3.569 ( 8.027 -2.376 4.500) 9.504 3.733 ( -3.004 -3.802 2.620) 5.508 4.164 ( -1.490 -0.187 3.943) 4.220 4.420 ( 0.087 -0.313 1.022) 1.072 4.455 ( -2.351 -4.960 -5.899) 8.058 4.689 ( -1.073 -0.678 -1.355) 1.857 4.965 ( -3.749 9.022 2.816) 10.168 9.344 ( -0.231 0.699 1.152) 1.367 10.451 ( -1.195 -1.006 -5.220) 5.449 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 2.422 -2.935 -2.749) 4.694 1.440 ( -0.443 -1.364 -0.041) 1.435 1.627 ( 1.519 -4.319 -6.903) 8.283 1.741 ( 3.813 -3.496 -2.214) 5.627 2.081 ( -4.037 -2.371 3.017) 5.570 2.355 ( 4.653 2.527 -2.145) 5.713 2.531 ( -7.077 -6.319 0.341) 9.494 2.737 ( 0.565 0.916 2.882) 3.076 2.803 ( 6.502 -1.366 -2.506) 7.101 2.982 ( 4.023 5.642 2.260) 7.288 3.429 ( 5.974 -3.339 2.632) 7.332 3.548 ( 4.928 2.162 -4.700) 7.145 3.580 ( -8.440 -6.479 1.383) 10.730 3.730 ( 10.637 -3.546 6.073) 12.751 4.089 ( -1.740 -9.543 -0.989) 9.750 4.381 ( -1.325 2.580 -1.906) 3.471 4.435 ( -0.963 1.892 0.279) 2.141 4.653 ( -1.057 -0.505 -1.806) 2.153 4.983 ( -6.286 9.653 3.445) 12.023 9.351 ( -0.539 0.841 1.473) 1.780 10.397 ( -1.619 -0.416 -5.476) 5.725 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.000 -2.004 -3.528) 4.057 1.411 ( 0.000 -8.271 -0.971) 8.328 1.537 ( 0.000 -4.489 -3.150) 5.484 1.692 ( 0.000 1.114 -6.548) 6.642 2.233 ( 0.000 -4.300 -3.167) 5.340 2.266 ( 0.000 -0.149 -3.203) 3.207 2.448 ( -0.000 -8.592 8.652) 12.193 2.660 ( 0.000 5.542 -0.958) 5.624 2.832 ( -0.000 0.715 4.898) 4.950 3.012 ( 0.000 7.189 -4.924) 8.714 3.225 ( -0.000 -9.113 2.162) 9.366 3.469 ( -0.000 -2.414 3.179) 3.991 3.483 ( -0.000 2.324 0.608) 2.402 3.743 ( -0.000 -2.315 1.195) 2.606 4.136 ( 0.000 -10.848 0.840) 10.880 4.423 ( -0.000 -0.024 1.483) 1.483 4.432 ( 0.000 1.366 -3.072) 3.362 4.687 ( 0.000 -0.674 -1.625) 1.759 5.110 ( -0.000 9.871 3.504) 10.474 9.362 ( -0.000 1.283 1.774) 2.190 10.432 ( 0.000 -0.068 -7.690) 7.690 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 0.629 -10.467 -7.532) 12.910 1.391 ( 6.557 -7.619 -2.336) 10.320 1.508 ( -0.925 -0.416 -1.766) 2.036 1.708 ( 0.667 3.098 -1.954) 3.723 2.112 ( -3.589 -6.948 -1.403) 7.945 2.264 ( 5.150 -2.328 -5.801) 8.099 2.462 ( 2.888 -11.792 8.225) 14.664 2.698 ( -1.005 4.607 -1.949) 5.103 2.849 ( -0.473 -0.366 2.671) 2.737 2.987 ( -0.635 5.864 -1.598) 6.111 3.281 ( 7.829 -6.163 7.262) 12.329 3.477 ( 2.449 2.070 -3.191) 4.523 3.575 ( 5.830 0.555 3.873) 7.022 3.668 ( -5.878 -2.998 -0.544) 6.621 3.978 ( -0.998 -14.899 -2.813) 15.195 4.424 ( -0.479 0.910 1.820) 2.091 4.463 ( 0.306 3.551 -0.543) 3.605 4.662 ( -1.144 -0.735 -1.665) 2.150 5.188 ( -3.816 9.286 4.067) 10.831 9.381 ( -0.551 1.645 2.265) 2.853 10.395 ( -0.938 0.513 -8.508) 8.575 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 -13.614 -11.394) 17.753 1.183 ( 0.000 -13.823 0.946) 13.855 1.545 ( 0.000 3.560 -0.559) 3.604 1.740 ( -0.000 4.072 -0.022) 4.072 2.039 ( 0.000 -12.348 -5.630) 13.571 2.076 ( 0.000 -10.364 -8.785) 13.586 2.443 ( -0.000 -2.672 12.420) 12.704 2.686 ( 0.000 -10.416 -1.369) 10.505 2.832 ( -0.000 5.378 2.395) 5.887 3.115 ( -0.000 -5.525 10.797) 12.128 3.143 ( 0.000 9.323 -6.475) 11.351 3.489 ( -0.000 2.591 1.197) 2.854 3.551 ( -0.000 3.127 1.991) 3.707 3.683 ( 0.000 -5.352 -3.436) 6.360 3.827 ( 0.000 -11.739 -2.828) 12.075 4.429 ( -0.000 -0.490 1.066) 1.173 4.495 ( -0.000 2.118 1.389) 2.533 4.659 ( 0.000 -0.902 -1.294) 1.577 5.328 ( -0.000 8.141 4.574) 9.338 9.416 ( -0.000 2.260 2.664) 3.493 10.377 ( 0.000 1.208 -10.121) 10.192 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -0.000 -0.000 16.543) 16.543 0.368 ( -0.000 -0.000 16.543) 16.543 0.948 ( -0.000 -0.000 38.505) 38.505 1.408 ( 0.000 0.000 -11.300) 11.300 1.408 ( 0.000 0.000 -11.300) 11.300 2.266 ( 0.000 0.000 -0.625) 0.625 2.400 ( -0.000 -0.000 4.348) 4.348 2.496 ( -0.000 0.000 4.247) 4.247 2.496 ( -0.000 -0.000 4.247) 4.247 3.368 ( -0.000 -0.000 0.246) 0.246 3.510 ( 0.000 0.000 -1.395) 1.395 3.510 ( 0.000 -0.000 -1.395) 1.395 3.646 ( -0.000 0.000 1.147) 1.147 3.646 ( -0.000 -0.000 1.147) 1.147 3.893 ( 0.000 0.000 -14.861) 14.861 4.405 ( 0.000 0.000 -0.207) 0.207 4.405 ( 0.000 0.000 -0.207) 0.207 4.611 ( -0.000 -0.000 0.900) 0.900 4.611 ( -0.000 -0.000 0.900) 0.900 9.592 ( -0.000 -0.000 3.158) 3.158 11.172 ( 0.000 0.000 -0.784) 0.784 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 15.267 8.814 13.078) 21.950 0.742 ( 20.179 11.651 8.462) 24.790 1.190 ( 9.483 5.475 28.715) 30.732 1.338 ( 2.173 1.254 -13.581) 13.811 1.603 ( 13.341 7.702 -6.385) 16.676 2.094 ( -10.245 -5.915 2.141) 12.022 2.359 ( -2.442 -1.410 7.384) 7.904 2.578 ( 3.136 1.810 3.661) 5.149 2.632 ( 8.445 4.876 -2.049) 9.965 3.273 ( -4.897 -2.827 0.489) 5.675 3.386 ( -6.323 -3.651 -0.306) 7.308 3.523 ( -5.608 -3.238 -0.408) 6.488 3.653 ( 5.019 2.898 -1.186) 5.915 3.685 ( 0.068 0.039 0.139) 0.159 3.710 ( -5.200 -3.002 -3.782) 7.096 4.401 ( 0.020 0.011 -0.223) 0.224 4.452 ( 3.309 1.910 0.587) 3.866 4.629 ( 0.964 0.557 0.930) 1.451 4.920 ( 15.167 8.756 -17.891) 25.036 9.541 ( -4.488 -2.591 2.982) 5.978 10.946 ( -13.466 -7.774 12.241) 19.789 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 13.559 7.829 10.233) 18.705 1.141 ( 10.280 5.935 11.940) 16.837 1.413 ( 8.501 4.908 -12.053) 15.544 1.551 ( 9.823 5.671 5.704) 12.696 1.817 ( 2.848 1.644 7.009) 7.743 1.948 ( 0.073 0.042 5.446) 5.446 2.392 ( 4.063 2.346 0.053) 4.692 2.666 ( 3.430 1.981 0.219) 3.967 2.827 ( 9.820 5.670 -7.403) 13.542 3.175 ( -3.949 -2.280 3.016) 5.467 3.223 ( -7.466 -4.311 2.816) 9.070 3.428 ( -1.182 -0.683 -3.012) 3.307 3.615 ( -2.301 -1.329 -2.189) 3.442 3.650 ( -2.806 -1.620 -1.152) 3.439 3.735 ( 2.700 1.559 0.893) 3.243 4.408 ( 0.662 0.382 -0.448) 0.887 4.550 ( 3.889 2.245 1.945) 4.894 4.655 ( 0.762 0.440 1.072) 1.386 5.072 ( 4.058 2.343 -16.105) 16.773 9.441 ( -4.162 -2.403 1.311) 4.981 10.729 ( -9.228 -5.328 12.919) 16.746 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 3.252 1.877 8.543) 9.332 1.356 ( 6.291 3.632 2.802) 7.786 1.528 ( -4.204 -2.427 1.334) 5.034 1.673 ( 14.935 8.623 -3.163) 17.533 1.939 ( -4.031 -2.327 10.037) 11.064 2.066 ( 10.150 5.860 3.771) 12.312 2.479 ( 2.927 1.690 -4.963) 6.005 2.716 ( 0.869 0.502 -6.343) 6.421 2.981 ( 0.510 0.295 -0.908) 1.082 3.082 ( -5.492 -3.171 8.256) 10.410 3.183 ( 8.283 4.782 -6.664) 11.657 3.425 ( 0.108 0.062 0.623) 0.636 3.555 ( -4.403 -2.542 -1.944) 5.443 3.600 ( 2.883 1.665 -3.981) 5.190 3.850 ( 7.459 4.306 3.619) 9.343 4.425 ( 0.936 0.540 -0.964) 1.449 4.613 ( 0.065 0.038 2.444) 2.445 4.670 ( 0.154 0.089 1.367) 1.378 5.036 ( -2.264 -1.307 -9.948) 10.286 9.367 ( -2.249 -1.299 0.308) 2.615 10.584 ( -6.849 -3.954 9.207) 12.137 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -2.571 -1.485 1.458) 3.308 1.466 ( 2.692 1.554 1.259) 3.353 1.542 ( 1.987 1.147 5.283) 5.760 1.826 ( -7.669 -4.427 7.109) 11.355 2.017 ( 13.698 7.908 -0.614) 15.829 2.235 ( 3.463 1.999 0.972) 4.115 2.510 ( 1.798 1.038 -3.451) 4.027 2.645 ( -3.952 -2.282 -6.189) 7.690 2.933 ( -1.808 -1.044 -2.485) 3.246 3.028 ( -2.562 -1.479 6.385) 7.037 3.305 ( 0.301 0.174 -0.664) 0.749 3.453 ( -3.024 -1.746 -1.012) 3.636 3.466 ( 3.675 2.122 -0.382) 4.260 3.738 ( 9.790 5.652 -7.954) 13.822 4.093 ( 9.944 5.741 3.469) 11.995 4.441 ( 0.709 0.409 -1.492) 1.702 4.559 ( -5.049 -2.915 2.091) 6.193 4.674 ( -0.268 -0.155 1.661) 1.689 4.931 ( -3.368 -1.945 -3.599) 5.299 9.338 ( -0.360 -0.208 0.316) 0.522 10.471 ( -5.107 -2.949 6.032) 8.436 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.018 0.010 1.465) 1.465 1.491 ( -1.187 -0.685 1.302) 1.890 1.595 ( 0.443 0.256 5.100) 5.125 1.651 ( -7.763 -4.482 2.926) 9.429 2.250 ( 4.175 2.410 -1.857) 5.166 2.262 ( -1.004 -0.580 0.728) 1.369 2.559 ( 3.161 1.825 -1.072) 3.804 2.563 ( 0.054 0.031 -0.789) 0.792 2.900 ( -0.061 -0.035 -4.363) 4.363 2.959 ( -3.892 -2.247 0.466) 4.518 3.282 ( -1.253 -0.724 1.320) 1.959 3.432 ( 1.141 0.659 0.932) 1.614 3.530 ( 1.408 0.813 0.259) 1.646 3.875 ( 1.313 0.758 -9.171) 9.296 4.244 ( 2.163 1.249 -1.555) 2.942 4.430 ( -6.097 -3.520 5.122) 8.706 4.446 ( 0.262 0.151 -1.751) 1.777 4.672 ( -0.402 -0.232 1.772) 1.832 4.930 ( 5.154 2.976 0.467) 5.970 9.347 ( 0.972 0.561 0.233) 1.147 10.390 ( -3.290 -1.900 4.578) 5.949 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -6.306 -3.641 6.288) 9.621 1.406 ( -6.481 -3.742 -0.016) 7.483 1.502 ( -2.067 -1.193 2.627) 3.549 1.658 ( 3.026 1.747 -0.014) 3.494 2.202 ( -4.653 -2.687 2.084) 5.763 2.213 ( -5.341 -3.084 5.650) 8.364 2.562 ( -1.889 -1.091 -10.916) 11.131 2.651 ( 4.597 2.654 0.678) 5.352 2.879 ( -1.346 -0.777 -3.440) 3.774 2.954 ( 4.397 2.539 5.420) 7.427 3.249 ( -2.600 -1.501 -2.210) 3.727 3.487 ( 2.869 1.656 -0.046) 3.313 3.512 ( -2.527 -1.459 -3.602) 4.635 3.762 ( -4.660 -2.690 -2.972) 6.147 4.116 ( -12.538 -7.239 4.419) 15.137 4.424 ( 4.038 2.331 -1.641) 4.943 4.441 ( -0.165 -0.095 -1.594) 1.606 4.668 ( -0.501 -0.289 1.626) 1.726 5.130 ( 9.662 5.579 0.167) 11.158 9.379 ( 1.686 0.973 -0.869) 2.131 10.354 ( -1.313 -0.758 5.641) 5.841 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.000 12.456 10.359) 16.201 0.854 ( -0.000 18.558 13.871) 23.169 1.281 ( -0.000 8.963 5.976) 10.773 1.440 ( -0.000 15.661 10.588) 18.905 1.498 ( 0.000 11.871 -11.388) 16.450 2.129 ( 0.000 -9.279 0.985) 9.331 2.399 ( -0.000 -2.468 6.629) 7.073 2.471 ( -0.000 -2.791 4.478) 5.276 2.690 ( -0.000 8.959 -0.907) 9.005 3.226 ( 0.000 -9.057 0.579) 9.076 3.510 ( 0.000 -0.690 -0.810) 1.064 3.548 ( 0.000 0.756 -2.113) 2.244 3.562 ( -0.000 -5.731 2.016) 6.075 3.633 ( 0.000 -2.623 -3.612) 4.464 3.701 ( 0.000 -1.753 -3.535) 3.945 4.406 ( 0.000 0.049 -0.329) 0.333 4.456 ( -0.000 3.497 0.740) 3.574 4.629 ( -0.000 1.158 1.073) 1.579 4.880 ( 0.000 17.480 -14.583) 22.764 9.553 ( -0.000 -5.288 3.258) 6.211 10.987 ( -0.000 -13.262 8.886) 15.964 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 16.629 10.353 7.940) 21.136 1.116 ( 5.868 9.992 12.352) 16.937 1.361 ( 0.107 10.438 -8.703) 13.591 1.608 ( 2.011 15.928 -1.058) 16.090 1.812 ( 8.279 13.885 12.496) 20.432 1.984 ( -4.221 -5.111 2.873) 7.225 2.362 ( -0.455 -2.035 4.060) 4.564 2.575 ( 8.381 -0.172 0.847) 8.425 2.758 ( 1.398 4.758 -6.139) 7.892 3.129 ( -1.366 -8.377 3.595) 9.218 3.418 ( -3.589 1.323 -2.138) 4.382 3.447 ( -7.934 -0.586 1.906) 8.181 3.575 ( 2.431 -4.524 -4.963) 7.142 3.655 ( 0.730 -1.433 0.276) 1.632 3.687 ( 2.356 0.362 -1.827) 3.003 4.408 ( -0.042 0.251 -0.530) 0.588 4.518 ( 2.828 2.986 2.072) 4.605 4.652 ( 0.558 1.002 1.104) 1.592 5.005 ( 2.642 8.782 -14.885) 17.483 9.478 ( -2.932 -4.779 2.296) 6.059 10.839 ( -5.877 -9.430 10.401) 15.220 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 8.049 5.349 9.311) 13.420 1.340 ( 6.956 7.855 4.254) 11.322 1.488 ( 6.807 6.674 -3.385) 10.116 1.630 ( -4.536 2.298 -4.195) 6.592 2.003 ( -0.519 -1.905 10.257) 10.445 2.063 ( 3.763 13.552 6.457) 15.477 2.417 ( 4.091 2.312 0.325) 4.711 2.676 ( 1.293 0.150 -4.712) 4.889 2.878 ( 12.028 5.868 -10.074) 16.751 3.047 ( -1.111 -5.925 7.246) 9.426 3.310 ( -7.102 0.986 0.327) 7.178 3.370 ( -2.219 -2.220 -1.904) 3.671 3.565 ( 1.104 -0.320 -2.882) 3.103 3.640 ( -2.187 3.394 -0.747) 4.106 3.765 ( 6.533 1.396 1.042) 6.761 4.407 ( 0.424 -0.264 -0.863) 0.998 4.595 ( 1.911 -0.238 2.465) 3.128 4.677 ( 0.635 0.932 1.645) 1.995 5.023 ( -0.982 1.573 -10.662) 10.822 9.394 ( -2.564 -2.744 1.055) 3.901 10.685 ( -6.260 -6.358 8.417) 12.266 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -3.711 -0.194 1.675) 4.076 1.460 ( 1.250 2.676 2.102) 3.625 1.560 ( 2.208 5.830 1.953) 6.533 1.834 ( 13.363 6.685 0.770) 14.962 1.929 ( -5.436 -5.359 8.145) 11.162 2.246 ( 1.716 7.964 -0.178) 8.148 2.489 ( 1.416 2.414 0.965) 2.960 2.634 ( -0.456 -2.273 -7.748) 8.087 2.979 ( -3.102 0.112 0.939) 3.243 3.097 ( -0.909 1.821 2.885) 3.531 3.288 ( 2.828 -1.665 -0.096) 3.283 3.311 ( 3.618 1.547 -5.341) 6.634 3.565 ( 1.061 1.686 -3.421) 3.959 3.664 ( -0.392 6.497 -0.701) 6.546 3.972 ( 10.688 5.325 2.541) 12.208 4.412 ( 1.266 -0.868 -1.215) 1.958 4.583 ( -1.518 -3.960 1.646) 4.550 4.693 ( -0.583 0.503 1.556) 1.736 4.945 ( -3.061 -2.767 -4.743) 6.287 9.346 ( -1.001 -0.952 0.495) 1.467 10.551 ( -5.448 -4.461 5.794) 9.119 ======================= Grid point 244 (84/116) ======================= q-point: ( 0.70 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -1.751 0.839 -0.332) 1.970 1.501 ( 0.436 0.334 0.759) 0.936 1.646 ( -1.405 5.378 4.238) 6.990 1.770 ( -7.746 -5.105 6.057) 11.080 2.104 ( 10.191 0.817 -0.105) 10.224 2.286 ( -1.242 1.044 0.327) 1.655 2.554 ( 1.379 5.053 0.410) 5.253 2.606 ( 1.033 2.073 -3.739) 4.399 2.916 ( -3.048 1.112 -3.045) 4.449 2.988 ( -7.508 -4.109 -1.088) 8.628 3.321 ( 3.928 -1.155 2.443) 4.768 3.384 ( -0.803 2.895 1.540) 3.376 3.617 ( -2.286 7.882 -1.451) 8.334 3.780 ( 7.230 3.526 -7.001) 10.664 4.172 ( 5.502 0.696 -1.021) 5.639 4.428 ( 1.361 -0.311 -0.741) 1.581 4.493 ( -3.552 -5.011 3.586) 7.113 4.687 ( -0.747 -0.029 1.009) 1.256 4.868 ( 1.247 -2.882 -0.543) 3.187 9.339 ( 0.403 0.067 0.156) 0.438 10.448 ( -3.925 -2.968 4.452) 6.636 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -0.613 0.898 1.074) 1.528 1.468 ( -3.499 -2.163 0.292) 4.124 1.605 ( -7.067 -2.384 6.875) 10.143 1.670 ( -2.550 3.242 2.274) 4.710 2.188 ( 2.014 -4.648 0.127) 5.068 2.273 ( -1.204 1.140 1.093) 1.986 2.612 ( 1.437 2.844 1.875) 3.697 2.678 ( -5.914 8.080 -4.197) 10.857 2.817 ( 2.440 -7.927 -1.942) 8.518 2.896 ( 0.214 2.168 -2.150) 3.061 3.365 ( -2.931 5.446 -0.909) 6.251 3.421 ( 2.239 0.400 4.973) 5.468 3.618 ( -4.995 6.240 -3.170) 8.599 3.776 ( -3.833 -4.964 -5.705) 8.479 4.203 ( -1.557 -3.468 -2.099) 4.342 4.390 ( -1.486 -3.354 4.584) 5.871 4.436 ( 0.275 0.111 -1.330) 1.363 4.672 ( -0.379 -1.252 1.470) 1.968 4.985 ( 10.598 1.859 -0.540) 10.774 9.356 ( 1.244 0.391 -0.795) 1.527 10.390 ( -1.807 -1.676 5.233) 5.785 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.000 14.642 6.472) 16.009 1.204 ( -0.000 8.104 9.677) 12.622 1.480 ( 0.000 10.323 -1.216) 10.394 1.696 ( 0.000 15.248 -12.215) 19.537 1.948 ( -0.000 -3.305 5.895) 6.758 2.022 ( -0.000 16.693 13.910) 21.729 2.410 ( 0.000 3.863 -0.818) 3.949 2.451 ( -0.000 -2.826 6.088) 6.712 2.754 ( 0.000 -0.284 -6.873) 6.879 3.078 ( -0.000 -7.122 3.713) 8.031 3.436 ( 0.000 -6.790 -0.543) 6.812 3.471 ( 0.000 0.914 -4.844) 4.930 3.529 ( -0.000 -1.961 0.353) 1.992 3.651 ( 0.000 2.813 -0.517) 2.860 3.671 ( 0.000 2.400 -1.297) 2.728 4.403 ( 0.000 0.017 -0.445) 0.446 4.530 ( -0.000 2.040 2.717) 3.398 4.666 ( -0.000 1.505 0.983) 1.797 5.026 ( 0.000 7.669 -13.290) 15.344 9.458 ( -0.000 -5.314 1.881) 5.637 10.822 ( -0.000 -9.783 8.379) 12.880 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 11.132 10.768 6.271) 16.709 1.338 ( 3.530 6.508 5.159) 9.024 1.534 ( -1.825 4.661 -0.072) 5.006 1.738 ( -5.544 7.291 -8.603) 12.566 1.990 ( 4.477 1.549 5.445) 7.217 2.182 ( -0.898 5.542 5.554) 7.897 2.431 ( 0.524 4.526 7.686) 8.934 2.640 ( 6.612 10.837 0.650) 12.711 2.713 ( 3.858 0.013 -11.196) 11.842 3.024 ( 0.533 -6.310 5.919) 8.668 3.318 ( -4.163 -7.186 1.297) 8.405 3.440 ( -0.899 -1.074 -8.175) 8.294 3.553 ( 0.515 0.073 1.282) 1.384 3.671 ( 3.616 0.467 -2.652) 4.509 3.724 ( -1.241 9.803 1.783) 10.041 4.401 ( -0.193 -0.258 -0.626) 0.704 4.572 ( 1.505 -0.207 3.528) 3.841 4.684 ( 0.179 1.140 1.130) 1.615 5.027 ( -1.229 2.510 -10.270) 10.643 9.401 ( -1.403 -3.675 1.017) 4.063 10.725 ( -3.292 -7.857 6.235) 10.557 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 3.465 2.062 4.809) 6.275 1.476 ( -3.767 -4.316 0.104) 5.730 1.565 ( 8.725 10.300 2.078) 13.658 1.765 ( 1.548 12.101 -4.550) 13.020 1.979 ( -3.920 -6.407 7.162) 10.379 2.298 ( 2.879 9.322 -2.864) 10.168 2.490 ( 1.367 -1.802 3.956) 4.557 2.618 ( -2.452 -0.466 -3.986) 4.703 2.998 ( 5.461 4.692 0.341) 7.208 3.066 ( 8.278 7.915 5.343) 12.638 3.176 ( -1.791 -8.090 -1.494) 8.420 3.377 ( -3.305 3.415 -8.148) 9.433 3.531 ( -0.323 -1.173 -1.016) 1.585 3.741 ( 1.627 1.888 2.185) 3.315 3.884 ( 6.027 10.887 0.371) 12.450 4.389 ( -0.137 -0.584 -0.781) 0.985 4.570 ( -0.986 -3.671 2.248) 4.416 4.704 ( 0.278 0.023 1.652) 1.675 4.956 ( -3.287 -2.353 -5.819) 7.086 9.353 ( -1.016 -1.632 0.450) 1.975 10.605 ( -4.236 -5.811 3.914) 8.187 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -2.893 -1.051 -0.810) 3.183 1.492 ( 1.219 0.347 1.111) 1.686 1.755 ( 0.057 9.261 1.657) 9.408 1.846 ( -4.787 -5.325 4.480) 8.446 1.951 ( 8.296 3.304 0.006) 8.930 2.350 ( -3.970 2.247 1.463) 4.790 2.511 ( 5.286 -2.236 -3.237) 6.590 2.607 ( -0.021 4.437 -0.371) 4.453 2.971 ( -4.352 -3.268 2.372) 5.937 3.095 ( -2.603 -2.231 -7.061) 7.849 3.278 ( 0.426 6.926 7.810) 10.447 3.439 ( 2.796 7.465 -2.303) 8.297 3.582 ( 9.103 4.211 -5.688) 11.530 3.772 ( -1.592 2.569 0.305) 3.038 4.092 ( 5.684 4.868 0.535) 7.503 4.392 ( 1.486 -0.025 -0.287) 1.513 4.493 ( -2.265 -5.555 1.504) 6.185 4.698 ( -0.549 -0.735 0.473) 1.032 4.838 ( -3.045 -5.590 -1.247) 6.487 9.335 ( -0.080 -0.342 0.139) 0.378 10.494 ( -3.676 -4.046 2.604) 6.055 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -0.184 1.903 -1.448) 2.398 1.493 ( -1.239 -0.825 -0.057) 1.489 1.696 ( -5.028 -4.154 5.953) 8.830 1.816 ( -5.420 5.019 2.539) 7.811 2.078 ( 5.262 -2.701 -0.326) 5.924 2.313 ( -1.335 2.433 0.768) 2.880 2.576 ( 4.932 -5.058 0.096) 7.065 2.674 ( 1.709 4.303 1.040) 4.746 2.885 ( -3.393 -0.010 -1.145) 3.581 2.967 ( -7.219 3.939 -7.426) 11.080 3.391 ( 1.275 5.571 6.924) 8.977 3.496 ( -1.159 5.361 1.159) 5.606 3.723 ( -3.535 -2.546 -1.273) 4.539 3.774 ( 2.444 5.768 -7.256) 9.587 4.147 ( 1.107 -0.447 -2.095) 2.412 4.411 ( -1.563 -4.293 4.307) 6.279 4.422 ( -0.090 -1.714 0.046) 1.717 4.673 ( -1.253 -1.718 0.406) 2.165 4.813 ( 7.444 -1.891 -0.731) 7.715 9.339 ( 0.608 0.057 -0.466) 0.768 10.418 ( -2.035 -2.628 3.077) 4.529 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -0.000 12.071 4.578) 12.910 1.376 ( -0.000 3.529 3.211) 4.771 1.562 ( 0.000 -1.593 0.105) 1.596 1.908 ( 0.000 13.937 -12.456) 18.692 1.954 ( -0.000 1.797 9.574) 9.742 2.218 ( 0.000 -0.561 -0.408) 0.694 2.457 ( -0.000 -1.494 8.106) 8.242 2.629 ( 0.000 -1.706 -11.185) 11.314 2.797 ( -0.000 23.438 6.886) 24.429 2.957 ( -0.000 -7.717 4.428) 8.897 3.280 ( 0.000 -7.898 -0.809) 7.939 3.452 ( 0.000 -0.771 -0.795) 1.107 3.485 ( 0.000 -2.249 0.134) 2.253 3.648 ( 0.000 1.768 -5.689) 5.958 3.863 ( -0.000 12.245 1.094) 12.294 4.403 ( -0.000 0.152 -0.002) 0.152 4.569 ( -0.000 -0.940 4.461) 4.559 4.697 ( -0.000 0.911 0.264) 0.949 5.022 ( 0.000 0.351 -8.576) 8.583 9.379 ( -0.000 -3.087 0.571) 3.139 10.691 ( -0.000 -7.592 3.606) 8.405 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 1.904 -1.036 1.968) 2.928 1.447 ( 4.324 2.646 1.331) 5.241 1.565 ( 1.764 5.779 0.974) 6.120 1.919 ( -4.272 10.606 -2.858) 11.786 1.999 ( -2.533 -3.769 2.103) 5.005 2.281 ( 5.874 5.770 -5.015) 9.641 2.477 ( -0.436 -0.919 6.387) 6.467 2.594 ( 2.014 -1.621 -6.664) 7.148 2.925 ( 3.877 -5.175 3.837) 7.519 3.074 ( 1.749 11.940 5.529) 13.274 3.188 ( -1.050 -0.938 2.474) 2.847 3.375 ( -1.082 0.206 -6.309) 6.404 3.544 ( 0.987 -0.042 -0.839) 1.296 3.668 ( 4.058 0.727 -0.253) 4.131 3.985 ( -0.441 12.174 0.167) 12.183 4.397 ( -0.841 0.307 0.057) 0.897 4.564 ( -0.919 -2.608 3.356) 4.349 4.704 ( 0.070 0.141 0.374) 0.405 4.961 ( -2.435 -2.883 -5.651) 6.795 9.351 ( -0.477 -1.603 0.262) 1.693 10.608 ( -2.058 -6.230 1.175) 6.666 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.432 -3.605 0.037) 3.631 1.491 ( 0.207 1.081 1.168) 1.605 1.762 ( 8.009 6.494 0.263) 10.314 1.870 ( -3.464 -6.223 0.539) 7.142 1.965 ( -2.761 8.603 -2.382) 9.344 2.379 ( 3.697 -3.861 -3.196) 6.228 2.472 ( -3.530 5.427 2.583) 6.970 2.620 ( 2.461 2.370 -2.013) 3.966 2.989 ( 0.051 -7.239 -0.747) 7.278 3.010 ( 2.938 -4.289 7.933) 9.485 3.379 ( 2.863 3.389 -9.231) 10.242 3.406 ( 6.187 12.332 2.533) 14.027 3.544 ( -1.083 5.463 1.340) 5.728 3.764 ( 3.742 -0.824 1.842) 4.251 4.093 ( 1.511 6.548 0.282) 6.726 4.391 ( -0.546 1.494 -0.079) 1.592 4.498 ( -3.452 -3.699 0.704) 5.109 4.698 ( -0.442 -1.037 0.440) 1.210 4.843 ( -4.229 -5.106 -2.156) 6.972 9.335 ( -0.244 -0.383 0.176) 0.487 10.510 ( -2.606 -4.598 -0.234) 5.290 ======================= Grid point 265 (94/116) ======================= q-point: ( 0.80 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.522 0.904 -0.000) 1.044 1.500 ( -0.169 -0.292 -0.000) 0.338 1.733 ( -3.290 -5.699 -0.000) 6.580 1.944 ( 2.802 4.853 -0.000) 5.603 1.966 ( -0.625 -1.083 0.000) 1.251 2.366 ( 0.142 0.245 -0.000) 0.283 2.466 ( -0.559 -0.968 -0.000) 1.117 2.696 ( 1.669 2.890 -0.000) 3.337 2.910 ( -0.304 -0.526 -0.000) 0.608 3.034 ( -1.222 -2.117 0.000) 2.444 3.481 ( 4.151 7.189 0.000) 8.301 3.535 ( 1.420 2.460 -0.000) 2.841 3.713 ( 3.616 6.263 -0.000) 7.232 3.740 ( -0.736 -1.275 -0.000) 1.472 4.159 ( 0.487 0.844 0.000) 0.974 4.400 ( -0.282 -0.489 0.000) 0.565 4.407 ( -1.562 -2.706 -0.000) 3.124 4.686 ( 0.058 0.100 -0.000) 0.116 4.720 ( -2.322 -4.022 -0.000) 4.645 9.333 ( 0.058 0.100 -0.000) 0.115 10.429 ( -1.834 -3.177 -0.000) 3.669 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 -3.862 -0.505) 3.895 1.465 ( -0.000 5.978 1.283) 6.114 1.594 ( -0.000 3.333 0.261) 3.343 1.955 ( 0.000 -7.753 0.703) 7.785 2.079 ( 0.000 9.966 -6.080) 11.675 2.248 ( 0.000 4.545 -1.850) 4.907 2.511 ( -0.000 1.242 5.704) 5.838 2.532 ( 0.000 0.018 -5.699) 5.700 2.842 ( -0.000 -5.286 4.724) 7.090 3.107 ( 0.000 -8.261 -0.429) 8.272 3.260 ( -0.000 12.324 4.123) 12.995 3.442 ( -0.000 1.540 0.394) 1.590 3.448 ( 0.000 -0.967 -0.743) 1.219 3.671 ( 0.000 4.407 -1.474) 4.647 4.099 ( -0.000 8.172 1.125) 8.249 4.411 ( -0.000 0.316 0.891) 0.946 4.570 ( -0.000 -0.894 1.773) 1.986 4.705 ( 0.000 0.098 -0.806) 0.812 4.933 ( 0.000 -3.500 -3.772) 5.145 9.343 ( -0.000 -0.826 0.194) 0.848 10.563 ( 0.000 -5.583 -1.464) 5.772 ======================= Grid point 275 (96/116) ======================= q-point: ( 0.70 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 1.065 -1.536 0.430) 1.918 1.503 ( -0.333 0.590 0.347) 0.761 1.680 ( 5.986 3.172 -1.857) 7.025 1.836 ( -1.778 -8.820 -4.772) 10.185 2.110 ( -4.157 7.426 -1.217) 8.597 2.298 ( 1.580 -0.683 -1.756) 2.459 2.562 ( 2.413 3.232 0.019) 4.034 2.578 ( 2.995 4.894 -0.103) 5.739 2.860 ( 4.775 -3.994 6.270) 8.835 2.978 ( -3.828 -8.695 1.028) 9.556 3.349 ( 1.625 1.260 -2.239) 3.040 3.408 ( 0.880 4.340 -2.730) 5.202 3.587 ( 6.771 2.691 3.201) 7.958 3.728 ( 0.115 5.186 2.777) 5.884 4.149 ( -1.486 2.696 2.619) 4.042 4.418 ( -0.220 0.854 0.916) 1.271 4.530 ( -2.933 -2.149 -2.667) 4.509 4.698 ( -0.334 -0.478 -0.804) 0.994 4.870 ( -3.191 -0.958 -0.839) 3.435 9.338 ( -0.171 0.068 0.318) 0.368 10.491 ( -1.187 -4.340 -3.091) 5.460 ======================= Grid point 287 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -0.000 1.009 0.249) 1.039 1.506 ( 0.000 -1.502 -1.385) 2.043 1.629 ( 0.000 0.238 -1.195) 1.218 1.723 ( 0.000 -9.872 -8.924) 13.308 2.228 ( -0.000 4.938 1.939) 5.305 2.276 ( 0.000 -0.807 -1.825) 1.995 2.554 ( -0.000 -0.092 0.786) 0.792 2.556 ( 0.000 3.986 -0.931) 4.093 2.837 ( -0.000 0.051 6.706) 6.706 2.964 ( 0.000 -4.257 -0.412) 4.277 3.307 ( 0.000 -1.755 -2.855) 3.351 3.443 ( 0.000 1.263 -0.976) 1.596 3.518 ( -0.000 0.985 2.237) 2.444 3.795 ( -0.000 1.888 5.104) 5.442 4.203 ( -0.000 1.923 4.790) 5.161 4.427 ( -0.000 0.252 1.629) 1.648 4.498 ( 0.000 -6.324 -6.353) 8.964 4.692 ( 0.000 -0.423 -1.637) 1.691 4.929 ( -0.000 6.260 0.613) 6.290 9.345 ( -0.000 0.750 0.559) 0.935 10.446 ( 0.000 -3.454 -5.004) 6.080 ======================= Grid point 344 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.000 -0.000 16.576) 16.576 0.552 ( -0.000 -0.000 16.576) 16.576 1.265 ( 0.000 0.000 -14.088) 14.088 1.265 ( 0.000 -0.000 -14.088) 14.088 1.332 ( -0.000 -0.000 29.500) 29.500 2.259 ( 0.000 0.000 -0.656) 0.656 2.469 ( -0.000 -0.000 8.396) 8.396 2.542 ( -0.000 -0.000 3.700) 3.700 2.542 ( -0.000 -0.000 3.700) 3.700 3.369 ( 0.000 0.000 -0.108) 0.108 3.495 ( 0.000 0.000 -1.222) 1.222 3.495 ( 0.000 0.000 -1.222) 1.222 3.658 ( -0.000 -0.000 0.962) 0.962 3.658 ( -0.000 -0.000 0.962) 0.962 3.700 ( 0.000 0.000 -19.038) 19.038 4.403 ( 0.000 0.000 -0.186) 0.186 4.403 ( 0.000 0.000 -0.186) 0.186 4.621 ( -0.000 -0.000 0.895) 0.895 4.621 ( -0.000 -0.000 0.895) 0.895 9.631 ( -0.000 -0.000 3.543) 3.543 11.161 ( 0.000 0.000 -1.059) 1.059 ======================= Grid point 345 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 18.028 10.408 9.121) 22.728 0.856 ( 13.671 7.893 14.509) 21.440 1.181 ( 2.458 1.419 -14.470) 14.745 1.390 ( 7.388 4.265 0.130) 8.532 1.606 ( 14.673 8.472 12.584) 21.105 2.116 ( -8.943 -5.164 1.636) 10.456 2.448 ( -3.835 -2.214 8.758) 9.814 2.605 ( 2.189 1.264 1.003) 2.720 2.621 ( 5.281 3.049 -0.032) 6.098 3.277 ( -3.780 -2.182 0.332) 4.377 3.393 ( -5.321 -3.072 1.542) 6.335 3.494 ( -6.449 -3.723 -6.754) 10.053 3.626 ( 2.442 1.410 -3.931) 4.838 3.657 ( 1.443 0.833 -2.699) 3.172 3.681 ( -0.501 -0.290 -0.930) 1.095 4.399 ( -0.025 -0.014 -0.100) 0.104 4.458 ( 3.987 2.302 0.523) 4.633 4.639 ( 0.996 0.575 0.768) 1.383 4.782 ( 10.001 5.774 -7.790) 13.930 9.577 ( -4.931 -2.847 3.246) 6.554 11.033 ( -8.909 -5.144 4.543) 11.246 ======================= Grid point 346 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 8.499 4.907 2.170) 10.051 1.232 ( 11.101 6.409 5.170) 13.822 1.310 ( 13.774 7.952 -1.683) 15.994 1.570 ( 5.078 2.932 -1.707) 6.107 1.927 ( 1.553 0.897 8.012) 8.210 2.028 ( 6.515 3.761 11.075) 13.388 2.396 ( -0.584 -0.337 0.668) 0.949 2.646 ( 1.456 0.841 -3.587) 3.962 2.746 ( 7.341 4.238 -6.766) 10.845 3.204 ( -4.633 -2.675 1.657) 5.601 3.270 ( -5.775 -3.334 5.291) 8.512 3.389 ( 0.888 0.513 -3.768) 3.905 3.581 ( -1.723 -0.995 -2.747) 3.392 3.630 ( -3.134 -1.810 -2.372) 4.327 3.737 ( 3.727 2.152 -0.511) 4.334 4.403 ( 0.439 0.253 -0.356) 0.619 4.572 ( 4.320 2.494 1.675) 5.262 4.666 ( 0.907 0.524 0.881) 1.368 4.929 ( 4.821 2.784 -9.286) 10.827 9.462 ( -4.990 -2.881 2.102) 6.134 10.839 ( -8.963 -5.175 6.848) 12.410 ======================= Grid point 347 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 6.466 3.733 -2.884) 8.004 1.399 ( 1.371 0.792 1.782) 2.384 1.547 ( -2.031 -1.173 1.609) 2.844 1.686 ( 15.130 8.735 5.407) 18.288 2.068 ( -4.873 -2.813 11.739) 13.017 2.088 ( 7.181 4.146 -0.288) 8.297 2.449 ( 2.548 1.471 0.677) 3.019 2.636 ( -0.594 -0.343 -7.714) 7.745 2.945 ( 6.315 3.646 -5.044) 8.867 3.110 ( 3.057 1.765 -6.809) 7.670 3.172 ( -4.585 -2.647 7.616) 9.275 3.434 ( 0.550 0.317 0.859) 1.068 3.529 ( -4.171 -2.408 -2.601) 5.474 3.571 ( 2.378 1.373 -0.686) 2.830 3.875 ( 8.637 4.987 0.913) 10.015 4.415 ( 0.644 0.372 -0.913) 1.177 4.630 ( -0.220 -0.127 0.305) 0.397 4.685 ( 0.345 0.199 1.183) 1.248 4.954 ( -0.150 -0.086 -4.122) 4.126 9.376 ( -2.668 -1.540 0.981) 3.233 10.666 ( -7.506 -4.333 5.477) 10.252 ======================= Grid point 348 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -3.038 -1.754 0.422) 3.533 1.473 ( 3.575 2.064 -0.025) 4.129 1.585 ( 2.338 1.350 2.131) 3.439 1.913 ( -9.035 -5.216 7.258) 12.709 2.029 ( 11.953 6.901 2.785) 14.081 2.239 ( 3.896 2.249 0.029) 4.498 2.494 ( 1.664 0.961 0.912) 2.127 2.576 ( -1.482 -0.855 -6.054) 6.291 2.894 ( -3.088 -1.783 -4.331) 5.610 3.085 ( -5.281 -3.049 3.616) 7.090 3.295 ( 4.597 2.654 -1.677) 5.567 3.445 ( -1.850 -1.068 -0.280) 2.155 3.454 ( 3.431 1.981 -1.531) 4.248 3.676 ( 6.740 3.892 -2.817) 8.277 4.109 ( 8.672 5.007 -0.179) 10.015 4.424 ( 0.499 0.288 -1.420) 1.532 4.575 ( -3.488 -2.014 0.684) 4.086 4.692 ( -0.126 -0.073 1.480) 1.487 4.911 ( -2.172 -1.254 0.082) 2.509 9.342 ( -0.513 -0.296 0.310) 0.669 10.530 ( -5.489 -3.169 4.368) 7.697 ======================= Grid point 355 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 8.583 12.629) 15.269 1.001 ( -0.000 17.711 12.457) 21.654 1.207 ( 0.000 10.179 -10.190) 14.403 1.354 ( 0.000 12.776 -14.002) 18.954 1.657 ( -0.000 14.616 18.231) 23.367 2.136 ( 0.000 -8.751 0.243) 8.754 2.482 ( -0.000 -5.048 8.161) 9.596 2.524 ( -0.000 -2.213 4.704) 5.198 2.677 ( 0.000 5.774 -1.417) 5.945 3.240 ( -0.000 -7.549 2.032) 7.818 3.456 ( 0.000 -3.128 -9.747) 10.236 3.504 ( 0.000 -1.234 -4.220) 4.397 3.592 ( 0.000 4.267 -1.736) 4.606 3.602 ( -0.000 -3.680 3.550) 5.113 3.670 ( 0.000 -1.849 -1.937) 2.678 4.402 ( 0.000 -0.038 -0.297) 0.300 4.462 ( -0.000 4.662 0.374) 4.677 4.640 ( -0.000 1.223 0.816) 1.470 4.768 ( 0.000 11.321 -6.353) 12.982 9.589 ( -0.000 -5.688 2.862) 6.368 11.049 ( -0.000 -8.895 3.065) 9.409 ======================= Grid point 356 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 16.044 8.574 8.728) 20.177 1.217 ( 5.051 8.564 1.749) 10.095 1.272 ( -1.780 14.545 -2.847) 14.928 1.550 ( 6.281 12.092 -6.636) 15.156 1.980 ( 6.205 16.291 12.592) 21.505 2.010 ( -1.151 -3.230 2.307) 4.133 2.405 ( -2.704 -5.408 3.507) 6.990 2.588 ( 5.157 -0.965 1.658) 5.502 2.692 ( -0.725 1.481 -5.477) 5.720 3.177 ( -0.280 -6.521 4.871) 8.144 3.380 ( -1.973 0.186 -5.581) 5.922 3.433 ( -5.476 0.852 -3.150) 6.374 3.556 ( -0.322 -2.658 2.061) 3.379 3.636 ( 0.282 -1.682 -3.395) 3.799 3.678 ( 2.917 0.841 0.148) 3.039 4.403 ( -0.049 0.040 -0.321) 0.327 4.541 ( 3.055 4.029 1.786) 5.362 4.662 ( 0.622 1.159 0.688) 1.485 4.879 ( 2.787 7.501 -7.726) 11.123 9.504 ( -3.234 -5.463 1.963) 6.644 10.919 ( -5.133 -8.424 4.375) 10.792 ======================= Grid point 357 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 4.407 11.381 -2.782) 12.518 1.386 ( 2.416 4.836 1.583) 5.632 1.479 ( 14.482 6.478 3.674) 16.285 1.607 ( -2.377 -0.557 0.163) 2.447 2.061 ( 4.974 9.482 1.015) 10.756 2.160 ( -4.476 -4.307 8.041) 10.161 2.449 ( 3.310 7.173 6.226) 10.059 2.620 ( -1.659 -0.367 -5.391) 5.653 2.768 ( 13.203 5.850 -9.373) 17.216 3.113 ( -3.167 -3.492 2.929) 5.550 3.304 ( -4.775 0.493 0.073) 4.801 3.349 ( -1.099 -5.882 -1.644) 6.205 3.553 ( -0.070 -0.427 0.593) 0.735 3.632 ( -1.799 5.973 -0.548) 6.262 3.765 ( 7.619 1.819 -0.849) 7.878 4.400 ( 0.242 -0.470 -0.474) 0.710 4.616 ( 1.132 0.046 0.819) 1.398 4.691 ( 0.739 1.416 0.850) 1.809 4.937 ( 0.843 1.922 -3.995) 4.513 9.407 ( -2.852 -3.235 0.922) 4.410 10.752 ( -6.213 -6.780 3.623) 9.885 ======================= Grid point 358 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -4.345 -0.723 0.060) 4.405 1.465 ( 0.978 5.031 -1.143) 5.251 1.570 ( 3.679 4.901 0.105) 6.129 1.863 ( 14.232 5.087 4.567) 15.789 2.007 ( -6.293 -7.333 3.650) 10.329 2.242 ( 2.578 8.400 0.980) 8.841 2.524 ( -0.676 2.688 4.710) 5.465 2.552 ( -0.910 -1.575 -6.549) 6.797 2.963 ( -4.510 2.035 -2.843) 5.707 3.117 ( 2.775 0.846 -0.661) 2.975 3.237 ( 3.177 5.061 -6.247) 8.645 3.314 ( 2.959 -4.388 4.053) 6.666 3.541 ( 0.246 0.304 -0.704) 0.805 3.665 ( -1.819 6.424 0.335) 6.685 3.986 ( 10.780 5.494 0.240) 12.101 4.401 ( 1.041 -0.773 -0.714) 1.480 4.589 ( -1.718 -3.205 -0.819) 3.727 4.704 ( -0.555 0.433 0.435) 0.828 4.923 ( -1.357 -2.618 0.898) 3.083 9.351 ( -1.136 -1.170 0.270) 1.653 10.599 ( -5.274 -4.977 2.658) 7.724 ======================= Grid point 367 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 12.368 8.697) 15.120 1.270 ( -0.000 7.659 2.426) 8.035 1.490 ( -0.000 11.928 2.894) 12.274 1.550 ( 0.000 15.675 -13.463) 20.663 1.973 ( -0.000 -4.874 0.742) 4.930 2.167 ( -0.000 19.819 7.843) 21.315 2.403 ( 0.000 -2.100 -0.127) 2.104 2.523 ( -0.000 -1.841 6.554) 6.808 2.690 ( 0.000 -1.168 -3.834) 4.008 3.128 ( -0.000 -6.977 5.478) 8.871 3.398 ( 0.000 -4.930 -5.180) 7.151 3.412 ( 0.000 4.045 -5.342) 6.701 3.557 ( -0.000 -3.722 3.675) 5.231 3.601 ( 0.000 -0.949 -4.371) 4.473 3.698 ( -0.000 5.071 2.782) 5.784 4.400 ( 0.000 0.062 -0.134) 0.148 4.561 ( -0.000 3.295 2.559) 4.172 4.674 ( -0.000 1.417 0.330) 1.455 4.910 ( 0.000 7.150 -7.207) 10.152 9.477 ( -0.000 -6.002 1.163) 6.113 10.882 ( -0.000 -9.454 2.738) 9.843 ======================= Grid point 368 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 11.246 9.905 6.279) 16.248 1.377 ( 2.924 5.346 2.175) 6.470 1.525 ( -3.102 9.113 -2.368) 9.914 1.644 ( -2.486 4.449 -6.861) 8.547 2.044 ( 6.651 6.228 3.651) 9.816 2.209 ( -4.275 -4.801 -0.903) 6.491 2.511 ( 2.361 7.551 2.830) 8.402 2.590 ( 6.221 0.693 -6.212) 8.819 2.681 ( -0.688 10.575 5.479) 11.929 3.092 ( 1.716 -6.094 5.462) 8.362 3.330 ( -2.636 -6.616 0.409) 7.133 3.351 ( -3.366 -0.082 -6.343) 7.181 3.562 ( -0.875 -1.522 -0.122) 1.760 3.638 ( 7.190 2.945 -2.119) 8.054 3.748 ( -2.125 8.099 2.063) 8.624 4.397 ( -0.424 -0.203 -0.077) 0.476 4.607 ( 0.674 0.339 2.297) 2.418 4.693 ( 0.755 1.237 0.461) 1.521 4.942 ( -0.193 2.806 -4.564) 5.361 9.410 ( -1.472 -4.134 0.376) 4.405 10.766 ( -3.104 -8.436 1.151) 9.062 ======================= Grid point 369 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 1.271 2.201 -0.000) 2.542 1.477 ( -3.051 -5.285 -0.000) 6.103 1.579 ( 6.479 11.222 0.000) 12.958 1.734 ( 6.510 11.276 -0.000) 13.021 2.028 ( -4.785 -8.288 -0.000) 9.570 2.276 ( 5.430 9.405 -0.000) 10.860 2.515 ( -2.157 -3.736 0.000) 4.314 2.595 ( -0.107 -0.186 -0.000) 0.215 2.989 ( 7.954 13.777 -0.000) 15.908 3.119 ( 3.003 5.202 -0.000) 6.006 3.167 ( -4.859 -8.416 0.000) 9.718 3.316 ( 0.295 0.510 -0.000) 0.589 3.525 ( -0.725 -1.255 -0.000) 1.449 3.753 ( 1.282 2.220 -0.000) 2.564 3.886 ( 6.424 11.126 -0.000) 12.847 4.384 ( -0.296 -0.514 -0.000) 0.593 4.583 ( -1.877 -3.251 -0.000) 3.754 4.714 ( 0.029 0.050 -0.000) 0.058 4.921 ( -1.419 -2.458 -0.000) 2.839 9.356 ( -1.040 -1.802 -0.000) 2.080 10.626 ( -3.778 -6.543 -0.000) 7.556 ======================= Grid point 379 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.000 10.050 5.094) 11.268 1.400 ( -0.000 1.796 1.119) 2.116 1.559 ( 0.000 -1.628 -0.618) 1.741 1.778 ( 0.000 15.329 -10.465) 18.560 2.047 ( -0.000 5.766 6.578) 8.747 2.178 ( 0.000 -5.390 -6.873) 8.734 2.507 ( 0.000 1.729 -9.270) 9.430 2.547 ( -0.000 -1.236 8.086) 8.180 2.878 ( -0.000 16.285 6.912) 17.691 3.028 ( -0.000 -3.726 7.604) 8.468 3.245 ( 0.000 -6.033 -5.166) 7.943 3.443 ( 0.000 0.114 -0.768) 0.776 3.500 ( -0.000 -3.860 2.306) 4.497 3.590 ( 0.000 2.784 -3.937) 4.822 3.874 ( -0.000 10.918 0.740) 10.943 4.406 ( -0.000 0.402 0.569) 0.696 4.614 ( -0.000 -0.660 3.176) 3.244 4.695 ( 0.000 0.664 -0.582) 0.883 4.952 ( 0.000 0.925 -3.559) 3.677 9.383 ( 0.000 -3.304 -0.141) 3.307 10.704 ( 0.000 -8.417 -1.187) 8.500 ======================= Grid point 462 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -0.000 -0.000 16.510) 16.510 0.737 ( -0.000 -0.000 16.510) 16.510 1.099 ( 0.000 0.000 -15.550) 15.550 1.099 ( 0.000 0.000 -15.550) 15.550 1.587 ( -0.000 -0.000 15.575) 15.575 2.252 ( 0.000 0.000 -0.463) 0.463 2.575 ( -0.000 -0.000 2.081) 2.081 2.575 ( -0.000 -0.000 2.081) 2.081 2.583 ( -0.000 -0.000 11.034) 11.034 3.359 ( 0.000 0.000 -2.564) 2.564 3.484 ( 0.000 0.000 -0.699) 0.699 3.484 ( 0.000 -0.000 -0.699) 0.699 3.498 ( 0.000 0.000 -14.724) 14.724 3.666 ( -0.000 -0.000 0.532) 0.532 3.666 ( -0.000 -0.000 0.532) 0.532 4.401 ( 0.000 0.000 -0.106) 0.106 4.401 ( 0.000 0.000 -0.106) 0.106 4.629 ( -0.000 -0.000 0.551) 0.551 4.629 ( -0.000 -0.000 0.551) 0.551 9.666 ( -0.000 -0.000 2.392) 2.392 11.150 ( 0.000 0.000 -0.804) 0.804 ======================= Grid point 463 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 14.158 8.174 10.189) 19.264 1.016 ( 5.030 2.904 -5.183) 7.784 1.025 ( 10.899 6.292 5.803) 13.858 1.300 ( 13.016 7.515 -11.449) 18.893 1.758 ( 11.311 6.530 9.581) 16.198 2.129 ( -7.967 -4.600 0.843) 9.238 2.543 ( -5.965 -3.444 6.878) 9.734 2.601 ( 0.707 0.408 -1.618) 1.812 2.630 ( 3.055 1.764 1.634) 3.887 3.286 ( -2.265 -1.308 1.922) 3.246 3.376 ( -3.634 -2.098 -11.709) 12.438 3.419 ( -3.885 -2.243 3.051) 5.425 3.600 ( 1.789 1.033 -1.035) 2.311 3.645 ( 1.387 0.801 0.018) 1.601 3.665 ( -1.245 -0.719 -1.966) 2.436 4.399 ( -0.058 -0.034 0.026) 0.072 4.462 ( 4.653 2.686 0.269) 5.379 4.645 ( 1.035 0.597 0.345) 1.244 4.729 ( 6.828 3.942 -2.213) 8.189 9.606 ( -5.048 -2.915 1.684) 6.068 11.063 ( -6.549 -3.781 1.279) 7.670 ======================= Grid point 464 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 8.545 4.934 -9.799) 13.906 1.270 ( 9.202 5.313 1.882) 10.791 1.403 ( 14.480 8.360 12.573) 20.920 1.533 ( 7.590 4.382 -4.194) 9.716 1.971 ( -2.398 -1.385 1.413) 3.109 2.159 ( 14.027 8.098 8.557) 18.318 2.403 ( -4.282 -2.472 0.406) 4.961 2.592 ( -0.312 -0.180 -5.701) 5.712 2.686 ( 2.881 1.663 -3.214) 4.625 3.191 ( -6.266 -3.618 -4.464) 8.502 3.334 ( -4.530 -2.615 5.986) 7.949 3.369 ( 4.546 2.624 1.352) 5.420 3.570 ( -1.559 -0.900 0.977) 2.048 3.598 ( -3.370 -1.945 -3.374) 5.150 3.724 ( 4.271 2.466 -1.803) 5.251 4.400 ( 0.213 0.123 -0.163) 0.295 4.580 ( 4.038 2.331 -0.492) 4.689 4.673 ( 1.079 0.623 0.379) 1.302 4.872 ( 5.169 2.984 -0.720) 6.012 9.479 ( -5.316 -3.069 0.764) 6.185 10.887 ( -8.340 -4.815 1.906) 9.817 ======================= Grid point 474 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 5.756 13.912) 15.056 1.057 ( 0.000 11.258 -8.062) 13.847 1.171 ( -0.000 18.795 9.815) 21.204 1.191 ( 0.000 13.570 -15.050) 20.265 1.787 ( -0.000 13.234 4.600) 14.011 2.136 ( 0.000 -8.703 -0.310) 8.708 2.560 ( -0.000 -7.372 4.101) 8.436 2.571 ( -0.000 -0.905 3.612) 3.723 2.656 ( 0.000 3.306 -2.423) 4.099 3.278 ( -0.000 -5.217 5.468) 7.558 3.340 ( 0.000 -1.248 -8.434) 8.526 3.458 ( 0.000 -2.775 -3.937) 4.817 3.591 ( -0.000 4.633 0.657) 4.679 3.638 ( -0.000 -2.465 2.872) 3.785 3.653 ( 0.000 -1.407 -1.178) 1.835 4.400 ( 0.000 -0.078 -0.168) 0.185 4.464 ( -0.000 5.462 -0.029) 5.462 4.646 ( -0.000 1.231 0.253) 1.257 4.726 ( 0.000 7.796 -1.542) 7.947 9.611 ( -0.000 -5.822 0.846) 5.883 11.067 ( 0.000 -7.115 0.519) 7.134 ======================= Grid point 475 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 6.102 10.568 0.000) 12.203 1.159 ( 7.420 12.851 -0.000) 14.839 1.300 ( 3.837 6.646 -0.000) 7.674 1.503 ( 8.177 14.163 -0.000) 16.354 2.015 ( -2.776 -4.808 -0.000) 5.551 2.064 ( 10.606 18.370 -0.000) 21.212 2.428 ( -4.313 -7.471 -0.000) 8.627 2.606 ( 0.293 0.507 -0.000) 0.585 2.651 ( -0.462 -0.800 0.000) 0.924 3.219 ( -2.759 -4.779 0.000) 5.519 3.325 ( 0.650 1.126 -0.000) 1.300 3.416 ( -1.102 -1.909 -0.000) 2.204 3.593 ( -0.904 -1.567 -0.000) 1.809 3.593 ( -0.777 -1.345 0.000) 1.553 3.680 ( 1.033 1.789 -0.000) 2.066 4.401 ( -0.030 -0.052 -0.000) 0.060 4.552 ( 2.826 4.895 -0.000) 5.653 4.666 ( 0.697 1.207 -0.000) 1.394 4.835 ( 3.489 6.043 -0.000) 6.977 9.516 ( -3.282 -5.685 -0.000) 6.565 10.942 ( -4.647 -8.048 -0.000) 9.293 ======================= Grid point 586 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 0.000 -0.000) 0.000 0.910 ( 0.000 0.000 -0.000) 0.000 0.931 ( -0.000 0.000 0.000) 0.000 0.931 ( -0.000 -0.000 0.000) 0.000 1.673 ( -0.000 -0.000 0.000) 0.000 2.250 ( -0.000 -0.000 0.000) 0.000 2.587 ( -0.000 -0.000 0.000) 0.000 2.587 ( -0.000 -0.000 0.000) 0.000 2.661 ( -0.000 -0.000 0.000) 0.000 3.320 ( 0.000 0.000 -0.000) 0.000 3.424 ( -0.000 -0.000 0.000) 0.000 3.480 ( -0.000 -0.000 0.000) 0.000 3.480 ( -0.000 -0.000 0.000) 0.000 3.669 ( -0.000 -0.000 0.000) 0.000 3.669 ( -0.000 -0.000 0.000) 0.000 4.401 ( -0.000 -0.000 0.000) 0.000 4.401 ( -0.000 -0.000 0.000) 0.000 4.633 ( -0.000 -0.000 0.000) 0.000 4.633 ( -0.000 -0.000 0.000) 0.000 9.680 ( -0.000 -0.000 0.000) 0.000 11.146 ( -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 3/21000 10.0 160.770 160.770 135.426 0.000 -0.000 0.000 3/21000 20.0 39.179 39.179 31.290 0.000 -0.000 0.000 3/21000 30.0 16.824 16.824 13.682 0.000 -0.000 0.000 3/21000 40.0 9.970 9.970 8.193 0.000 -0.000 0.000 3/21000 50.0 6.984 6.984 5.776 0.000 -0.000 0.000 3/21000 60.0 5.379 5.379 4.470 0.000 -0.000 0.000 3/21000 70.0 4.391 4.391 3.663 0.000 -0.000 0.000 3/21000 80.0 3.722 3.722 3.118 0.000 -0.000 0.000 3/21000 90.0 3.240 3.240 2.727 0.000 -0.000 0.000 3/21000 100.0 2.874 2.874 2.433 0.000 -0.000 0.000 3/21000 110.0 2.587 2.587 2.202 0.000 -0.000 0.000 3/21000 120.0 2.354 2.354 2.017 0.000 -0.000 0.000 3/21000 130.0 2.162 2.162 1.865 0.000 -0.000 0.000 3/21000 140.0 2.001 2.001 1.736 0.000 -0.000 0.000 3/21000 150.0 1.863 1.863 1.627 0.000 -0.000 0.000 3/21000 160.0 1.743 1.743 1.531 0.000 -0.000 0.000 3/21000 170.0 1.639 1.639 1.448 0.000 -0.000 0.000 3/21000 180.0 1.546 1.546 1.374 0.000 -0.000 0.000 3/21000 190.0 1.464 1.464 1.308 0.000 -0.000 0.000 3/21000 200.0 1.390 1.390 1.248 0.000 -0.000 0.000 3/21000 210.0 1.324 1.324 1.194 0.000 -0.000 0.000 3/21000 220.0 1.264 1.264 1.145 0.000 -0.000 0.000 3/21000 230.0 1.209 1.209 1.100 0.000 -0.000 0.000 3/21000 240.0 1.158 1.158 1.058 0.000 -0.000 0.000 3/21000 250.0 1.112 1.112 1.020 0.000 -0.000 0.000 3/21000 260.0 1.070 1.070 0.984 0.000 -0.000 0.000 3/21000 270.0 1.030 1.030 0.951 0.000 -0.000 0.000 3/21000 280.0 0.994 0.994 0.920 0.000 -0.000 0.000 3/21000 290.0 0.959 0.959 0.891 0.000 -0.000 0.000 3/21000 300.0 0.928 0.928 0.864 0.000 -0.000 0.000 3/21000 310.0 0.898 0.898 0.839 0.000 -0.000 0.000 3/21000 320.0 0.870 0.870 0.815 0.000 -0.000 0.000 3/21000 330.0 0.844 0.844 0.792 0.000 -0.000 0.000 3/21000 340.0 0.819 0.819 0.771 0.000 -0.000 0.000 3/21000 350.0 0.796 0.796 0.751 0.000 -0.000 0.000 3/21000 360.0 0.774 0.774 0.731 0.000 -0.000 0.000 3/21000 370.0 0.753 0.753 0.713 0.000 -0.000 0.000 3/21000 380.0 0.734 0.734 0.696 0.000 -0.000 0.000 3/21000 390.0 0.715 0.715 0.679 0.000 -0.000 0.000 3/21000 400.0 0.697 0.697 0.664 0.000 -0.000 0.000 3/21000 410.0 0.680 0.680 0.649 0.000 -0.000 0.000 3/21000 420.0 0.664 0.664 0.634 0.000 -0.000 0.000 3/21000 430.0 0.649 0.649 0.621 0.000 -0.000 0.000 3/21000 440.0 0.634 0.634 0.608 0.000 -0.000 0.000 3/21000 450.0 0.620 0.620 0.595 0.000 -0.000 0.000 3/21000 460.0 0.607 0.607 0.583 0.000 -0.000 0.000 3/21000 470.0 0.594 0.594 0.571 0.000 -0.000 0.000 3/21000 480.0 0.582 0.582 0.560 0.000 -0.000 0.000 3/21000 490.0 0.570 0.570 0.550 0.000 -0.000 0.000 3/21000 500.0 0.559 0.559 0.539 0.000 -0.000 0.000 3/21000 510.0 0.548 0.548 0.529 0.000 -0.000 0.000 3/21000 520.0 0.538 0.538 0.520 0.000 -0.000 0.000 3/21000 530.0 0.527 0.527 0.511 0.000 -0.000 0.000 3/21000 540.0 0.518 0.518 0.502 0.000 -0.000 0.000 3/21000 550.0 0.508 0.508 0.493 0.000 -0.000 0.000 3/21000 560.0 0.499 0.499 0.485 0.000 -0.000 0.000 3/21000 570.0 0.491 0.491 0.477 0.000 -0.000 0.000 3/21000 580.0 0.482 0.482 0.469 0.000 -0.000 0.000 3/21000 590.0 0.474 0.474 0.462 0.000 -0.000 0.000 3/21000 600.0 0.466 0.466 0.454 0.000 -0.000 0.000 3/21000 610.0 0.459 0.459 0.447 0.000 -0.000 0.000 3/21000 620.0 0.451 0.451 0.441 0.000 -0.000 0.000 3/21000 630.0 0.444 0.444 0.434 0.000 -0.000 0.000 3/21000 640.0 0.437 0.437 0.428 0.000 -0.000 0.000 3/21000 650.0 0.431 0.431 0.421 0.000 -0.000 0.000 3/21000 660.0 0.424 0.424 0.415 0.000 -0.000 0.000 3/21000 670.0 0.418 0.418 0.409 0.000 -0.000 0.000 3/21000 680.0 0.412 0.412 0.404 0.000 -0.000 0.000 3/21000 690.0 0.406 0.406 0.398 0.000 -0.000 0.000 3/21000 700.0 0.400 0.400 0.393 0.000 -0.000 0.000 3/21000 710.0 0.395 0.395 0.387 0.000 -0.000 0.000 3/21000 720.0 0.389 0.389 0.382 0.000 -0.000 0.000 3/21000 730.0 0.384 0.384 0.377 0.000 -0.000 0.000 3/21000 740.0 0.379 0.379 0.372 0.000 -0.000 0.000 3/21000 750.0 0.374 0.374 0.368 0.000 -0.000 0.000 3/21000 760.0 0.369 0.369 0.363 0.000 -0.000 0.000 3/21000 770.0 0.364 0.364 0.359 0.000 -0.000 0.000 3/21000 780.0 0.359 0.359 0.354 0.000 -0.000 0.000 3/21000 790.0 0.355 0.355 0.350 0.000 -0.000 0.000 3/21000 800.0 0.350 0.350 0.346 0.000 -0.000 0.000 3/21000 810.0 0.346 0.346 0.342 0.000 -0.000 0.000 3/21000 820.0 0.342 0.342 0.338 0.000 -0.000 0.000 3/21000 830.0 0.338 0.338 0.334 0.000 -0.000 0.000 3/21000 840.0 0.334 0.334 0.330 0.000 -0.000 0.000 3/21000 850.0 0.330 0.330 0.326 0.000 -0.000 0.000 3/21000 860.0 0.326 0.326 0.323 0.000 -0.000 0.000 3/21000 870.0 0.322 0.322 0.319 0.000 -0.000 0.000 3/21000 880.0 0.319 0.319 0.316 0.000 -0.000 0.000 3/21000 890.0 0.315 0.315 0.312 0.000 -0.000 0.000 3/21000 900.0 0.312 0.312 0.309 0.000 -0.000 0.000 3/21000 910.0 0.308 0.308 0.306 0.000 -0.000 0.000 3/21000 920.0 0.305 0.305 0.302 0.000 -0.000 0.000 3/21000 930.0 0.302 0.302 0.299 0.000 -0.000 0.000 3/21000 940.0 0.298 0.298 0.296 0.000 -0.000 0.000 3/21000 950.0 0.295 0.295 0.293 0.000 -0.000 0.000 3/21000 960.0 0.292 0.292 0.290 0.000 -0.000 0.000 3/21000 970.0 0.289 0.289 0.287 0.000 -0.000 0.000 3/21000 980.0 0.286 0.286 0.285 0.000 -0.000 0.000 3/21000 990.0 0.283 0.283 0.282 0.000 -0.000 0.000 3/21000 1000.0 0.281 0.281 0.279 0.000 -0.000 0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:02:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|