----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:53:18]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mnc (128) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.971444010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.971444010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): *1 Tl 0.14622082689930 0.35377917310070 0.25000000000000 204.383 2 Tl 0.85377917310070 0.64622082689930 0.75000000000000 204.383 3 Tl 0.14622082689930 0.35377917310070 0.75000000000000 204.383 4 Tl 0.35377917310070 0.85377917310070 0.25000000000000 204.383 5 Tl 0.35377917310070 0.85377917310070 0.75000000000000 204.383 6 Tl 0.85377917310070 0.64622082689930 0.25000000000000 204.383 7 Tl 0.64622082689930 0.14622082689930 0.25000000000000 204.383 8 Tl 0.64622082689930 0.14622082689930 0.75000000000000 204.383 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *11 I 0.81310079712120 0.35891537030630 0.50000000000000 126.904 *12 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 13 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 14 I 0.14108462969370 0.68689920287880 0.00000000000000 126.904 15 I 0.68689920287880 0.85891537030630 0.00000000000000 126.904 16 I 0.18689920287880 0.64108462969370 0.50000000000000 126.904 17 I 0.35891537030630 0.18689920287880 0.50000000000000 126.904 18 I 0.64108462969370 0.81310079712120 0.50000000000000 126.904 19 I 0.50000000000000 0.50000000000000 0.20334381301521 126.904 20 I 0.31310079712120 0.14108462969370 0.00000000000000 126.904 21 I 0.85891537030630 0.31310079712120 0.00000000000000 126.904 22 I 0.50000000000000 0.50000000000000 0.79665618698479 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.971444010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.971444010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): *1 Tl 0.14622082689930 0.35377917310070 0.25000000000000 204.383 > 1 2 Tl 0.85377917310070 0.64622082689930 0.75000000000000 204.383 > 2 3 Tl 0.14622082689930 0.35377917310070 0.75000000000000 204.383 > 3 4 Tl 0.35377917310070 0.85377917310070 0.25000000000000 204.383 > 4 5 Tl 0.35377917310070 0.85377917310070 0.75000000000000 204.383 > 5 6 Tl 0.85377917310070 0.64622082689930 0.25000000000000 204.383 > 6 7 Tl 0.64622082689930 0.14622082689930 0.25000000000000 204.383 > 7 8 Tl 0.64622082689930 0.14622082689930 0.75000000000000 204.383 > 8 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 *11 I 0.81310079712120 0.35891537030630 0.50000000000000 126.904 > 11 *12 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 > 12 13 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 > 13 14 I 0.14108462969370 0.68689920287880 0.00000000000000 126.904 > 14 15 I 0.68689920287880 0.85891537030630 0.00000000000000 126.904 > 15 16 I 0.18689920287880 0.64108462969370 0.50000000000000 126.904 > 16 17 I 0.35891537030630 0.18689920287880 0.50000000000000 126.904 > 17 18 I 0.64108462969370 0.81310079712120 0.50000000000000 126.904 > 18 19 I 0.50000000000000 0.50000000000000 0.20334381301521 126.904 > 19 20 I 0.31310079712120 0.14108462969370 0.00000000000000 126.904 > 20 21 I 0.85891537030630 0.31310079712120 0.00000000000000 126.904 > 21 22 I 0.50000000000000 0.50000000000000 0.79665618698479 126.904 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.942888020000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.942888020000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): *1 Tl 0.07311041344965 0.17688958655035 0.25000000000000 204.383 > 1 2 Tl 0.57311041344965 0.17688958655035 0.25000000000000 204.383 > 1 3 Tl 0.07311041344965 0.67688958655035 0.25000000000000 204.383 > 1 4 Tl 0.57311041344965 0.67688958655035 0.25000000000000 204.383 > 1 5 Tl 0.42688958655035 0.32311041344965 0.75000000000000 204.383 > 2 6 Tl 0.92688958655035 0.32311041344965 0.75000000000000 204.383 > 2 7 Tl 0.42688958655035 0.82311041344965 0.75000000000000 204.383 > 2 8 Tl 0.92688958655035 0.82311041344965 0.75000000000000 204.383 > 2 9 Tl 0.07311041344965 0.17688958655035 0.75000000000000 204.383 > 3 10 Tl 0.57311041344965 0.17688958655035 0.75000000000000 204.383 > 3 11 Tl 0.07311041344965 0.67688958655035 0.75000000000000 204.383 > 3 12 Tl 0.57311041344965 0.67688958655035 0.75000000000000 204.383 > 3 13 Tl 0.17688958655035 0.42688958655035 0.25000000000000 204.383 > 4 14 Tl 0.67688958655035 0.42688958655035 0.25000000000000 204.383 > 4 15 Tl 0.17688958655035 0.92688958655035 0.25000000000000 204.383 > 4 16 Tl 0.67688958655035 0.92688958655035 0.25000000000000 204.383 > 4 17 Tl 0.17688958655035 0.42688958655035 0.75000000000000 204.383 > 5 18 Tl 0.67688958655035 0.42688958655035 0.75000000000000 204.383 > 5 19 Tl 0.17688958655035 0.92688958655035 0.75000000000000 204.383 > 5 20 Tl 0.67688958655035 0.92688958655035 0.75000000000000 204.383 > 5 21 Tl 0.42688958655035 0.32311041344965 0.25000000000000 204.383 > 6 22 Tl 0.92688958655035 0.32311041344965 0.25000000000000 204.383 > 6 23 Tl 0.42688958655035 0.82311041344965 0.25000000000000 204.383 > 6 24 Tl 0.92688958655035 0.82311041344965 0.25000000000000 204.383 > 6 25 Tl 0.32311041344965 0.07311041344965 0.25000000000000 204.383 > 7 26 Tl 0.82311041344965 0.07311041344965 0.25000000000000 204.383 > 7 27 Tl 0.32311041344965 0.57311041344965 0.25000000000000 204.383 > 7 28 Tl 0.82311041344965 0.57311041344965 0.25000000000000 204.383 > 7 29 Tl 0.32311041344965 0.07311041344965 0.75000000000000 204.383 > 8 30 Tl 0.82311041344965 0.07311041344965 0.75000000000000 204.383 > 8 31 Tl 0.32311041344965 0.57311041344965 0.75000000000000 204.383 > 8 32 Tl 0.82311041344965 0.57311041344965 0.75000000000000 204.383 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 9 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 37 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 10 38 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 10 39 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 10 40 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 10 *41 I 0.40655039856060 0.17945768515315 0.50000000000000 126.904 > 11 42 I 0.90655039856060 0.17945768515315 0.50000000000000 126.904 > 11 43 I 0.40655039856060 0.67945768515315 0.50000000000000 126.904 > 11 44 I 0.90655039856060 0.67945768515315 0.50000000000000 126.904 > 11 *45 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 > 12 46 I 0.50000000000000 0.00000000000000 0.29665618698479 126.904 > 12 47 I 0.00000000000000 0.50000000000000 0.29665618698479 126.904 > 12 48 I 0.50000000000000 0.50000000000000 0.29665618698479 126.904 > 12 49 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 > 13 50 I 0.50000000000000 0.00000000000000 0.70334381301521 126.904 > 13 51 I 0.00000000000000 0.50000000000000 0.70334381301521 126.904 > 13 52 I 0.50000000000000 0.50000000000000 0.70334381301521 126.904 > 13 53 I 0.07054231484685 0.34344960143940 0.00000000000000 126.904 > 14 54 I 0.57054231484685 0.34344960143940 0.00000000000000 126.904 > 14 55 I 0.07054231484685 0.84344960143940 0.00000000000000 126.904 > 14 56 I 0.57054231484685 0.84344960143940 0.00000000000000 126.904 > 14 57 I 0.34344960143940 0.42945768515315 0.00000000000000 126.904 > 15 58 I 0.84344960143940 0.42945768515315 0.00000000000000 126.904 > 15 59 I 0.34344960143940 0.92945768515315 0.00000000000000 126.904 > 15 60 I 0.84344960143940 0.92945768515315 0.00000000000000 126.904 > 15 61 I 0.09344960143940 0.32054231484685 0.50000000000000 126.904 > 16 62 I 0.59344960143940 0.32054231484685 0.50000000000000 126.904 > 16 63 I 0.09344960143940 0.82054231484685 0.50000000000000 126.904 > 16 64 I 0.59344960143940 0.82054231484685 0.50000000000000 126.904 > 16 65 I 0.17945768515315 0.09344960143940 0.50000000000000 126.904 > 17 66 I 0.67945768515315 0.09344960143940 0.50000000000000 126.904 > 17 67 I 0.17945768515315 0.59344960143940 0.50000000000000 126.904 > 17 68 I 0.67945768515315 0.59344960143940 0.50000000000000 126.904 > 17 69 I 0.32054231484685 0.40655039856060 0.50000000000000 126.904 > 18 70 I 0.82054231484685 0.40655039856060 0.50000000000000 126.904 > 18 71 I 0.32054231484685 0.90655039856060 0.50000000000000 126.904 > 18 72 I 0.82054231484685 0.90655039856060 0.50000000000000 126.904 > 18 73 I 0.25000000000000 0.25000000000000 0.20334381301521 126.904 > 19 74 I 0.75000000000000 0.25000000000000 0.20334381301521 126.904 > 19 75 I 0.25000000000000 0.75000000000000 0.20334381301521 126.904 > 19 76 I 0.75000000000000 0.75000000000000 0.20334381301521 126.904 > 19 77 I 0.15655039856060 0.07054231484685 0.00000000000000 126.904 > 20 78 I 0.65655039856060 0.07054231484685 0.00000000000000 126.904 > 20 79 I 0.15655039856060 0.57054231484685 0.00000000000000 126.904 > 20 80 I 0.65655039856060 0.57054231484685 0.00000000000000 126.904 > 20 81 I 0.42945768515315 0.15655039856060 0.00000000000000 126.904 > 21 82 I 0.92945768515315 0.15655039856060 0.00000000000000 126.904 > 21 83 I 0.42945768515315 0.65655039856060 0.00000000000000 126.904 > 21 84 I 0.92945768515315 0.65655039856060 0.00000000000000 126.904 > 21 85 I 0.25000000000000 0.25000000000000 0.79665618698479 126.904 > 22 86 I 0.75000000000000 0.25000000000000 0.79665618698479 126.904 > 22 87 I 0.25000000000000 0.75000000000000 0.79665618698479 126.904 > 22 88 I 0.75000000000000 0.75000000000000 0.79665618698479 126.904 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4978531 0.0000000 0.0000000 0.0000000 7.4978531 0.0000000 0.0000000 0.0000000 7.4564919 -------------------------- Born effective charges -------------------------- 1 Tl 2.2343890 0.2864664 0.2505897 0.2864664 2.2343890 0.2505897 0.3103037 0.3103037 2.2362834 2 Tl 2.2343890 0.2864664 0.2505897 0.2864664 2.2343890 0.2505897 0.3103037 0.3103037 2.2362834 3 Tl 2.2343890 0.2864664 -0.2505897 0.2864664 2.2343890 -0.2505897 -0.3103037 -0.3103037 2.2362834 4 Tl 2.2343890 -0.2864664 0.2505897 -0.2864664 2.2343890 -0.2505897 0.3103037 -0.3103037 2.2362834 5 Tl 2.2343890 -0.2864664 -0.2505897 -0.2864664 2.2343890 0.2505897 -0.3103037 0.3103037 2.2362834 6 Tl 2.2343890 0.2864664 -0.2505897 0.2864664 2.2343890 -0.2505897 -0.3103037 -0.3103037 2.2362834 7 Tl 2.2343890 -0.2864664 -0.2505897 -0.2864664 2.2343890 0.2505897 -0.3103037 0.3103037 2.2362834 8 Tl 2.2343890 -0.2864664 0.2505897 -0.2864664 2.2343890 -0.2505897 0.3103037 -0.3103037 2.2362834 9 Cd 2.7282077 0.0193628 0.0000000 -0.0193628 2.7282077 0.0000000 0.0000000 0.0000000 2.5351705 10 Cd 2.7282077 -0.0193628 0.0000000 0.0193628 2.7282077 0.0000000 0.0000000 0.0000000 2.5351705 11 I -1.8563460 -0.1070740 0.0000000 -0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 12 I -2.0711607 -0.0808103 0.0000000 0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 13 I -2.0711607 -0.0808103 0.0000000 0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 14 I -1.9053750 -0.2482808 0.0000000 -0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 15 I -1.8563460 0.1070740 0.0000000 0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 16 I -1.8563460 -0.1070740 0.0000000 -0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 17 I -1.9053750 0.2482808 0.0000000 0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 18 I -1.9053750 0.2482808 0.0000000 0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 19 I -2.0711607 0.0808103 0.0000000 -0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 20 I -1.8563460 0.1070740 0.0000000 0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 21 I -1.9053750 -0.2482808 0.0000000 -0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 22 I -2.0711607 0.0808103 0.0000000 -0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 614 Number of blocks in projector: 614 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 173 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 98 Use standard eigh solver. Tree of FC basis block matrices: - (614, 598), data: False |-- (98, 94), data: True |-- (159, 154), data: True |-- (173, 168), data: True |-- (184, 182), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.415 Solver_block: 200 / 240 - Time: 0.425 Solver_block: 240 / 240 - Time: 0.227 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.076 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 614 Number of blocks in projector: 614 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 173 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 98 Use standard eigh solver. Tree of FC basis block matrices: - (614, 598), data: False |-- (98, 94), data: True |-- (159, 154), data: True |-- (173, 168), data: True |-- (184, 182), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:53:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:53:29]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mnc (128) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.971444010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.971444010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): 1 Tl 0.14622082689930 0.35377917310070 0.25000000000000 204.383 2 Tl 0.85377917310070 0.64622082689930 0.75000000000000 204.383 3 Tl 0.14622082689930 0.35377917310070 0.75000000000000 204.383 4 Tl 0.35377917310070 0.85377917310070 0.25000000000000 204.383 5 Tl 0.35377917310070 0.85377917310070 0.75000000000000 204.383 6 Tl 0.85377917310070 0.64622082689930 0.25000000000000 204.383 7 Tl 0.64622082689930 0.14622082689930 0.25000000000000 204.383 8 Tl 0.64622082689930 0.14622082689930 0.75000000000000 204.383 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 I 0.81310079712120 0.35891537030630 0.50000000000000 126.904 12 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 13 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 14 I 0.14108462969370 0.68689920287880 0.00000000000000 126.904 15 I 0.68689920287880 0.85891537030630 0.00000000000000 126.904 16 I 0.18689920287880 0.64108462969370 0.50000000000000 126.904 17 I 0.35891537030630 0.18689920287880 0.50000000000000 126.904 18 I 0.64108462969370 0.81310079712120 0.50000000000000 126.904 19 I 0.50000000000000 0.50000000000000 0.20334381301521 126.904 20 I 0.31310079712120 0.14108462969370 0.00000000000000 126.904 21 I 0.85891537030630 0.31310079712120 0.00000000000000 126.904 22 I 0.50000000000000 0.50000000000000 0.79665618698479 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.942888020000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.942888020000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): 1 Tl 0.07311041344965 0.17688958655035 0.25000000000000 204.383 > 1 2 Tl 0.57311041344965 0.17688958655035 0.25000000000000 204.383 > 1 3 Tl 0.07311041344965 0.67688958655035 0.25000000000000 204.383 > 1 4 Tl 0.57311041344965 0.67688958655035 0.25000000000000 204.383 > 1 5 Tl 0.42688958655035 0.32311041344965 0.75000000000000 204.383 > 5 6 Tl 0.92688958655035 0.32311041344965 0.75000000000000 204.383 > 5 7 Tl 0.42688958655035 0.82311041344965 0.75000000000000 204.383 > 5 8 Tl 0.92688958655035 0.82311041344965 0.75000000000000 204.383 > 5 9 Tl 0.07311041344965 0.17688958655035 0.75000000000000 204.383 > 9 10 Tl 0.57311041344965 0.17688958655035 0.75000000000000 204.383 > 9 11 Tl 0.07311041344965 0.67688958655035 0.75000000000000 204.383 > 9 12 Tl 0.57311041344965 0.67688958655035 0.75000000000000 204.383 > 9 13 Tl 0.17688958655035 0.42688958655035 0.25000000000000 204.383 > 13 14 Tl 0.67688958655035 0.42688958655035 0.25000000000000 204.383 > 13 15 Tl 0.17688958655035 0.92688958655035 0.25000000000000 204.383 > 13 16 Tl 0.67688958655035 0.92688958655035 0.25000000000000 204.383 > 13 17 Tl 0.17688958655035 0.42688958655035 0.75000000000000 204.383 > 17 18 Tl 0.67688958655035 0.42688958655035 0.75000000000000 204.383 > 17 19 Tl 0.17688958655035 0.92688958655035 0.75000000000000 204.383 > 17 20 Tl 0.67688958655035 0.92688958655035 0.75000000000000 204.383 > 17 21 Tl 0.42688958655035 0.32311041344965 0.25000000000000 204.383 > 21 22 Tl 0.92688958655035 0.32311041344965 0.25000000000000 204.383 > 21 23 Tl 0.42688958655035 0.82311041344965 0.25000000000000 204.383 > 21 24 Tl 0.92688958655035 0.82311041344965 0.25000000000000 204.383 > 21 25 Tl 0.32311041344965 0.07311041344965 0.25000000000000 204.383 > 25 26 Tl 0.82311041344965 0.07311041344965 0.25000000000000 204.383 > 25 27 Tl 0.32311041344965 0.57311041344965 0.25000000000000 204.383 > 25 28 Tl 0.82311041344965 0.57311041344965 0.25000000000000 204.383 > 25 29 Tl 0.32311041344965 0.07311041344965 0.75000000000000 204.383 > 29 30 Tl 0.82311041344965 0.07311041344965 0.75000000000000 204.383 > 29 31 Tl 0.32311041344965 0.57311041344965 0.75000000000000 204.383 > 29 32 Tl 0.82311041344965 0.57311041344965 0.75000000000000 204.383 > 29 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 37 38 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 37 39 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 37 40 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 37 41 I 0.40655039856060 0.17945768515315 0.50000000000000 126.904 > 41 42 I 0.90655039856060 0.17945768515315 0.50000000000000 126.904 > 41 43 I 0.40655039856060 0.67945768515315 0.50000000000000 126.904 > 41 44 I 0.90655039856060 0.67945768515315 0.50000000000000 126.904 > 41 45 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 > 45 46 I 0.50000000000000 0.00000000000000 0.29665618698479 126.904 > 45 47 I 0.00000000000000 0.50000000000000 0.29665618698479 126.904 > 45 48 I 0.50000000000000 0.50000000000000 0.29665618698479 126.904 > 45 49 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 > 49 50 I 0.50000000000000 0.00000000000000 0.70334381301521 126.904 > 49 51 I 0.00000000000000 0.50000000000000 0.70334381301521 126.904 > 49 52 I 0.50000000000000 0.50000000000000 0.70334381301521 126.904 > 49 53 I 0.07054231484685 0.34344960143940 0.00000000000000 126.904 > 53 54 I 0.57054231484685 0.34344960143940 0.00000000000000 126.904 > 53 55 I 0.07054231484685 0.84344960143940 0.00000000000000 126.904 > 53 56 I 0.57054231484685 0.84344960143940 0.00000000000000 126.904 > 53 57 I 0.34344960143940 0.42945768515315 0.00000000000000 126.904 > 57 58 I 0.84344960143940 0.42945768515315 0.00000000000000 126.904 > 57 59 I 0.34344960143940 0.92945768515315 0.00000000000000 126.904 > 57 60 I 0.84344960143940 0.92945768515315 0.00000000000000 126.904 > 57 61 I 0.09344960143940 0.32054231484685 0.50000000000000 126.904 > 61 62 I 0.59344960143940 0.32054231484685 0.50000000000000 126.904 > 61 63 I 0.09344960143940 0.82054231484685 0.50000000000000 126.904 > 61 64 I 0.59344960143940 0.82054231484685 0.50000000000000 126.904 > 61 65 I 0.17945768515315 0.09344960143940 0.50000000000000 126.904 > 65 66 I 0.67945768515315 0.09344960143940 0.50000000000000 126.904 > 65 67 I 0.17945768515315 0.59344960143940 0.50000000000000 126.904 > 65 68 I 0.67945768515315 0.59344960143940 0.50000000000000 126.904 > 65 69 I 0.32054231484685 0.40655039856060 0.50000000000000 126.904 > 69 70 I 0.82054231484685 0.40655039856060 0.50000000000000 126.904 > 69 71 I 0.32054231484685 0.90655039856060 0.50000000000000 126.904 > 69 72 I 0.82054231484685 0.90655039856060 0.50000000000000 126.904 > 69 73 I 0.25000000000000 0.25000000000000 0.20334381301521 126.904 > 73 74 I 0.75000000000000 0.25000000000000 0.20334381301521 126.904 > 73 75 I 0.25000000000000 0.75000000000000 0.20334381301521 126.904 > 73 76 I 0.75000000000000 0.75000000000000 0.20334381301521 126.904 > 73 77 I 0.15655039856060 0.07054231484685 0.00000000000000 126.904 > 77 78 I 0.65655039856060 0.07054231484685 0.00000000000000 126.904 > 77 79 I 0.15655039856060 0.57054231484685 0.00000000000000 126.904 > 77 80 I 0.65655039856060 0.57054231484685 0.00000000000000 126.904 > 77 81 I 0.42945768515315 0.15655039856060 0.00000000000000 126.904 > 81 82 I 0.92945768515315 0.15655039856060 0.00000000000000 126.904 > 81 83 I 0.42945768515315 0.65655039856060 0.00000000000000 126.904 > 81 84 I 0.92945768515315 0.65655039856060 0.00000000000000 126.904 > 81 85 I 0.25000000000000 0.25000000000000 0.79665618698479 126.904 > 85 86 I 0.75000000000000 0.25000000000000 0.79665618698479 126.904 > 85 87 I 0.25000000000000 0.75000000000000 0.79665618698479 126.904 > 85 88 I 0.75000000000000 0.75000000000000 0.79665618698479 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4978531 0.0000000 0.0000000 0.0000000 7.4978531 0.0000000 0.0000000 0.0000000 7.4564919 -------------------------- Born effective charges -------------------------- 1 Tl 2.2343890 0.2864664 0.2505897 0.2864664 2.2343890 0.2505897 0.3103037 0.3103037 2.2362834 2 Tl 2.2343890 0.2864664 0.2505897 0.2864664 2.2343890 0.2505897 0.3103037 0.3103037 2.2362834 3 Tl 2.2343890 0.2864664 -0.2505897 0.2864664 2.2343890 -0.2505897 -0.3103037 -0.3103037 2.2362834 4 Tl 2.2343890 -0.2864664 0.2505897 -0.2864664 2.2343890 -0.2505897 0.3103037 -0.3103037 2.2362834 5 Tl 2.2343890 -0.2864664 -0.2505897 -0.2864664 2.2343890 0.2505897 -0.3103037 0.3103037 2.2362834 6 Tl 2.2343890 0.2864664 -0.2505897 0.2864664 2.2343890 -0.2505897 -0.3103037 -0.3103037 2.2362834 7 Tl 2.2343890 -0.2864664 -0.2505897 -0.2864664 2.2343890 0.2505897 -0.3103037 0.3103037 2.2362834 8 Tl 2.2343890 -0.2864664 0.2505897 -0.2864664 2.2343890 -0.2505897 0.3103037 -0.3103037 2.2362834 9 Cd 2.7282077 0.0193628 0.0000000 -0.0193628 2.7282077 0.0000000 0.0000000 0.0000000 2.5351705 10 Cd 2.7282077 -0.0193628 0.0000000 0.0193628 2.7282077 0.0000000 0.0000000 0.0000000 2.5351705 11 I -1.8563460 -0.1070740 0.0000000 -0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 12 I -2.0711607 -0.0808103 0.0000000 0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 13 I -2.0711607 -0.0808103 0.0000000 0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 14 I -1.9053750 -0.2482808 0.0000000 -0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 15 I -1.8563460 0.1070740 0.0000000 0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 16 I -1.8563460 -0.1070740 0.0000000 -0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 17 I -1.9053750 0.2482808 0.0000000 0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 18 I -1.9053750 0.2482808 0.0000000 0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 19 I -2.0711607 0.0808103 0.0000000 -0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 20 I -1.8563460 0.1070740 0.0000000 0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 21 I -1.9053750 -0.2482808 0.0000000 -0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 22 I -2.0711607 0.0808103 0.0000000 -0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 ---------------------------------------------------------------------------- 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[ 33, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) 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 18:53:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:53:38]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mnc (128) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.971444010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.971444010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): 1 Tl 0.14622082689930 0.35377917310070 0.25000000000000 204.383 2 Tl 0.85377917310070 0.64622082689930 0.75000000000000 204.383 3 Tl 0.14622082689930 0.35377917310070 0.75000000000000 204.383 4 Tl 0.35377917310070 0.85377917310070 0.25000000000000 204.383 5 Tl 0.35377917310070 0.85377917310070 0.75000000000000 204.383 6 Tl 0.85377917310070 0.64622082689930 0.25000000000000 204.383 7 Tl 0.64622082689930 0.14622082689930 0.25000000000000 204.383 8 Tl 0.64622082689930 0.14622082689930 0.75000000000000 204.383 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 I 0.81310079712120 0.35891537030630 0.50000000000000 126.904 12 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 13 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 14 I 0.14108462969370 0.68689920287880 0.00000000000000 126.904 15 I 0.68689920287880 0.85891537030630 0.00000000000000 126.904 16 I 0.18689920287880 0.64108462969370 0.50000000000000 126.904 17 I 0.35891537030630 0.18689920287880 0.50000000000000 126.904 18 I 0.64108462969370 0.81310079712120 0.50000000000000 126.904 19 I 0.50000000000000 0.50000000000000 0.20334381301521 126.904 20 I 0.31310079712120 0.14108462969370 0.00000000000000 126.904 21 I 0.85891537030630 0.31310079712120 0.00000000000000 126.904 22 I 0.50000000000000 0.50000000000000 0.79665618698479 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.942888020000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.942888020000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.568076039999999 Atomic positions (fractional): 1 Tl 0.07311041344965 0.17688958655035 0.25000000000000 204.383 > 1 2 Tl 0.57311041344965 0.17688958655035 0.25000000000000 204.383 > 1 3 Tl 0.07311041344965 0.67688958655035 0.25000000000000 204.383 > 1 4 Tl 0.57311041344965 0.67688958655035 0.25000000000000 204.383 > 1 5 Tl 0.42688958655035 0.32311041344965 0.75000000000000 204.383 > 5 6 Tl 0.92688958655035 0.32311041344965 0.75000000000000 204.383 > 5 7 Tl 0.42688958655035 0.82311041344965 0.75000000000000 204.383 > 5 8 Tl 0.92688958655035 0.82311041344965 0.75000000000000 204.383 > 5 9 Tl 0.07311041344965 0.17688958655035 0.75000000000000 204.383 > 9 10 Tl 0.57311041344965 0.17688958655035 0.75000000000000 204.383 > 9 11 Tl 0.07311041344965 0.67688958655035 0.75000000000000 204.383 > 9 12 Tl 0.57311041344965 0.67688958655035 0.75000000000000 204.383 > 9 13 Tl 0.17688958655035 0.42688958655035 0.25000000000000 204.383 > 13 14 Tl 0.67688958655035 0.42688958655035 0.25000000000000 204.383 > 13 15 Tl 0.17688958655035 0.92688958655035 0.25000000000000 204.383 > 13 16 Tl 0.67688958655035 0.92688958655035 0.25000000000000 204.383 > 13 17 Tl 0.17688958655035 0.42688958655035 0.75000000000000 204.383 > 17 18 Tl 0.67688958655035 0.42688958655035 0.75000000000000 204.383 > 17 19 Tl 0.17688958655035 0.92688958655035 0.75000000000000 204.383 > 17 20 Tl 0.67688958655035 0.92688958655035 0.75000000000000 204.383 > 17 21 Tl 0.42688958655035 0.32311041344965 0.25000000000000 204.383 > 21 22 Tl 0.92688958655035 0.32311041344965 0.25000000000000 204.383 > 21 23 Tl 0.42688958655035 0.82311041344965 0.25000000000000 204.383 > 21 24 Tl 0.92688958655035 0.82311041344965 0.25000000000000 204.383 > 21 25 Tl 0.32311041344965 0.07311041344965 0.25000000000000 204.383 > 25 26 Tl 0.82311041344965 0.07311041344965 0.25000000000000 204.383 > 25 27 Tl 0.32311041344965 0.57311041344965 0.25000000000000 204.383 > 25 28 Tl 0.82311041344965 0.57311041344965 0.25000000000000 204.383 > 25 29 Tl 0.32311041344965 0.07311041344965 0.75000000000000 204.383 > 29 30 Tl 0.82311041344965 0.07311041344965 0.75000000000000 204.383 > 29 31 Tl 0.32311041344965 0.57311041344965 0.75000000000000 204.383 > 29 32 Tl 0.82311041344965 0.57311041344965 0.75000000000000 204.383 > 29 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 37 38 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 37 39 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 37 40 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 37 41 I 0.40655039856060 0.17945768515315 0.50000000000000 126.904 > 41 42 I 0.90655039856060 0.17945768515315 0.50000000000000 126.904 > 41 43 I 0.40655039856060 0.67945768515315 0.50000000000000 126.904 > 41 44 I 0.90655039856060 0.67945768515315 0.50000000000000 126.904 > 41 45 I 0.00000000000000 0.00000000000000 0.29665618698479 126.904 > 45 46 I 0.50000000000000 0.00000000000000 0.29665618698479 126.904 > 45 47 I 0.00000000000000 0.50000000000000 0.29665618698479 126.904 > 45 48 I 0.50000000000000 0.50000000000000 0.29665618698479 126.904 > 45 49 I 0.00000000000000 0.00000000000000 0.70334381301521 126.904 > 49 50 I 0.50000000000000 0.00000000000000 0.70334381301521 126.904 > 49 51 I 0.00000000000000 0.50000000000000 0.70334381301521 126.904 > 49 52 I 0.50000000000000 0.50000000000000 0.70334381301521 126.904 > 49 53 I 0.07054231484685 0.34344960143940 0.00000000000000 126.904 > 53 54 I 0.57054231484685 0.34344960143940 0.00000000000000 126.904 > 53 55 I 0.07054231484685 0.84344960143940 0.00000000000000 126.904 > 53 56 I 0.57054231484685 0.84344960143940 0.00000000000000 126.904 > 53 57 I 0.34344960143940 0.42945768515315 0.00000000000000 126.904 > 57 58 I 0.84344960143940 0.42945768515315 0.00000000000000 126.904 > 57 59 I 0.34344960143940 0.92945768515315 0.00000000000000 126.904 > 57 60 I 0.84344960143940 0.92945768515315 0.00000000000000 126.904 > 57 61 I 0.09344960143940 0.32054231484685 0.50000000000000 126.904 > 61 62 I 0.59344960143940 0.32054231484685 0.50000000000000 126.904 > 61 63 I 0.09344960143940 0.82054231484685 0.50000000000000 126.904 > 61 64 I 0.59344960143940 0.82054231484685 0.50000000000000 126.904 > 61 65 I 0.17945768515315 0.09344960143940 0.50000000000000 126.904 > 65 66 I 0.67945768515315 0.09344960143940 0.50000000000000 126.904 > 65 67 I 0.17945768515315 0.59344960143940 0.50000000000000 126.904 > 65 68 I 0.67945768515315 0.59344960143940 0.50000000000000 126.904 > 65 69 I 0.32054231484685 0.40655039856060 0.50000000000000 126.904 > 69 70 I 0.82054231484685 0.40655039856060 0.50000000000000 126.904 > 69 71 I 0.32054231484685 0.90655039856060 0.50000000000000 126.904 > 69 72 I 0.82054231484685 0.90655039856060 0.50000000000000 126.904 > 69 73 I 0.25000000000000 0.25000000000000 0.20334381301521 126.904 > 73 74 I 0.75000000000000 0.25000000000000 0.20334381301521 126.904 > 73 75 I 0.25000000000000 0.75000000000000 0.20334381301521 126.904 > 73 76 I 0.75000000000000 0.75000000000000 0.20334381301521 126.904 > 73 77 I 0.15655039856060 0.07054231484685 0.00000000000000 126.904 > 77 78 I 0.65655039856060 0.07054231484685 0.00000000000000 126.904 > 77 79 I 0.15655039856060 0.57054231484685 0.00000000000000 126.904 > 77 80 I 0.65655039856060 0.57054231484685 0.00000000000000 126.904 > 77 81 I 0.42945768515315 0.15655039856060 0.00000000000000 126.904 > 81 82 I 0.92945768515315 0.15655039856060 0.00000000000000 126.904 > 81 83 I 0.42945768515315 0.65655039856060 0.00000000000000 126.904 > 81 84 I 0.92945768515315 0.65655039856060 0.00000000000000 126.904 > 81 85 I 0.25000000000000 0.25000000000000 0.79665618698479 126.904 > 85 86 I 0.75000000000000 0.25000000000000 0.79665618698479 126.904 > 85 87 I 0.25000000000000 0.75000000000000 0.79665618698479 126.904 > 85 88 I 0.75000000000000 0.75000000000000 0.79665618698479 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4978531 0.0000000 0.0000000 0.0000000 7.4978531 0.0000000 0.0000000 0.0000000 7.4564919 -------------------------- Born effective charges -------------------------- 1 Tl 2.2343890 0.2864664 0.2505897 0.2864664 2.2343890 0.2505897 0.3103037 0.3103037 2.2362834 2 Tl 2.2343890 0.2864664 0.2505897 0.2864664 2.2343890 0.2505897 0.3103037 0.3103037 2.2362834 3 Tl 2.2343890 0.2864664 -0.2505897 0.2864664 2.2343890 -0.2505897 -0.3103037 -0.3103037 2.2362834 4 Tl 2.2343890 -0.2864664 0.2505897 -0.2864664 2.2343890 -0.2505897 0.3103037 -0.3103037 2.2362834 5 Tl 2.2343890 -0.2864664 -0.2505897 -0.2864664 2.2343890 0.2505897 -0.3103037 0.3103037 2.2362834 6 Tl 2.2343890 0.2864664 -0.2505897 0.2864664 2.2343890 -0.2505897 -0.3103037 -0.3103037 2.2362834 7 Tl 2.2343890 -0.2864664 -0.2505897 -0.2864664 2.2343890 0.2505897 -0.3103037 0.3103037 2.2362834 8 Tl 2.2343890 -0.2864664 0.2505897 -0.2864664 2.2343890 -0.2505897 0.3103037 -0.3103037 2.2362834 9 Cd 2.7282077 0.0193628 0.0000000 -0.0193628 2.7282077 0.0000000 0.0000000 0.0000000 2.5351705 10 Cd 2.7282077 -0.0193628 0.0000000 0.0193628 2.7282077 0.0000000 0.0000000 0.0000000 2.5351705 11 I -1.8563460 -0.1070740 0.0000000 -0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 12 I -2.0711607 -0.0808103 0.0000000 0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 13 I -2.0711607 -0.0808103 0.0000000 0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 14 I -1.9053750 -0.2482808 0.0000000 -0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 15 I -1.8563460 0.1070740 0.0000000 0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 16 I -1.8563460 -0.1070740 0.0000000 -0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 17 I -1.9053750 0.2482808 0.0000000 0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 18 I -1.9053750 0.2482808 0.0000000 0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 19 I -2.0711607 0.0808103 0.0000000 -0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 20 I -1.8563460 0.1070740 0.0000000 0.2482808 -1.9053750 0.0000000 0.0000000 0.0000000 -2.2687350 21 I -1.9053750 -0.2482808 0.0000000 -0.1070740 -1.8563460 0.0000000 0.0000000 0.0000000 -2.2687350 22 I -2.0711607 0.0808103 0.0000000 -0.0808103 -2.0711607 0.0000000 0.0000000 0.0000000 -1.2026820 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 5 ] 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: 0.45, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 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 0.525 ( 0.000 0.000 0.000) 0.000 0.525 ( 0.000 0.000 0.000) 0.000 0.758 ( 0.000 0.000 0.000) 0.000 0.758 ( 0.000 0.000 0.000) 0.000 0.817 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 11.745 0.000 0.000) 11.745 0.238 ( 12.487 0.000 0.000) 12.487 0.354 ( 18.227 0.000 0.000) 18.227 0.550 ( 2.226 0.000 0.000) 2.226 0.552 ( 2.775 0.000 0.000) 2.775 0.769 ( 1.092 0.000 0.000) 1.092 0.770 ( 1.290 0.000 0.000) 1.290 0.824 ( 0.695 0.000 0.000) 0.695 0.832 ( -2.542 0.000 0.000) 2.542 0.879 ( 1.184 0.000 0.000) 1.184 0.880 ( 0.635 0.000 0.000) 0.635 0.928 ( -4.629 0.000 0.000) 4.629 1.017 ( -3.668 0.000 0.000) 3.668 1.036 ( -1.763 0.000 0.000) 1.763 1.036 ( -1.385 0.000 0.000) 1.385 1.058 ( -0.298 0.000 0.000) 0.298 1.076 ( -1.453 0.000 0.000) 1.453 1.102 ( 3.619 0.000 0.000) 3.619 1.109 ( 0.523 0.000 0.000) 0.523 1.116 ( 1.546 0.000 0.000) 1.546 1.167 ( -1.056 0.000 0.000) 1.056 1.239 ( -0.124 0.000 0.000) 0.124 1.251 ( -0.428 0.000 0.000) 0.428 1.343 ( 1.490 0.000 0.000) 1.490 1.347 ( -2.695 0.000 0.000) 2.695 1.387 ( -4.774 0.000 0.000) 4.774 1.401 ( -2.413 0.000 0.000) 2.413 1.441 ( -0.765 0.000 0.000) 0.765 1.580 ( 2.079 0.000 0.000) 2.079 1.631 ( 1.151 0.000 0.000) 1.151 1.640 ( 1.885 0.000 0.000) 1.885 1.702 ( -1.714 0.000 0.000) 1.714 1.727 ( -0.006 0.000 0.000) 0.006 1.812 ( -5.887 0.000 0.000) 5.887 1.822 ( -2.706 0.000 0.000) 2.706 1.823 ( -2.339 0.000 0.000) 2.339 1.850 ( -2.149 0.000 0.000) 2.149 1.868 ( -1.110 0.000 0.000) 1.110 1.877 ( 0.756 0.000 0.000) 0.756 1.913 ( 2.234 0.000 0.000) 2.234 1.923 ( 2.348 0.000 0.000) 2.348 1.934 ( 0.402 0.000 0.000) 0.402 1.935 ( -2.020 0.000 0.000) 2.020 1.979 ( 1.262 0.000 0.000) 1.262 2.000 ( 1.348 0.000 0.000) 1.348 2.003 ( -1.820 0.000 0.000) 1.820 2.007 ( 0.756 0.000 0.000) 0.756 2.017 ( -0.529 0.000 0.000) 0.529 2.021 ( 0.680 0.000 0.000) 0.680 2.064 ( 4.032 0.000 0.000) 4.032 2.161 ( 4.422 0.000 0.000) 4.422 2.181 ( 1.847 0.000 0.000) 1.847 2.298 ( -1.508 0.000 0.000) 1.508 2.313 ( -5.186 0.000 0.000) 5.186 2.341 ( 0.750 0.000 0.000) 0.750 2.385 ( 1.961 0.000 0.000) 1.961 2.481 ( -0.185 0.000 0.000) 0.185 2.521 ( 1.882 0.000 0.000) 1.882 2.586 ( 5.380 0.000 0.000) 5.380 2.612 ( -1.674 0.000 0.000) 1.674 2.690 ( -0.579 0.000 0.000) 0.579 2.887 ( -1.652 0.000 0.000) 1.652 3.194 ( 0.807 0.000 0.000) 0.807 3.258 ( -0.299 0.000 0.000) 0.299 4.578 ( 0.062 0.000 0.000) 0.062 4.579 ( 0.035 0.000 0.000) 0.035 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 8.723 0.000 0.000) 8.723 0.458 ( 11.027 0.000 0.000) 11.027 0.583 ( 0.537 0.000 0.000) 0.537 0.621 ( 4.331 0.000 0.000) 4.331 0.641 ( 10.303 0.000 0.000) 10.303 0.773 ( -3.610 0.000 0.000) 3.610 0.789 ( 0.683 0.000 0.000) 0.683 0.796 ( -0.872 0.000 0.000) 0.872 0.848 ( -1.564 0.000 0.000) 1.564 0.854 ( 4.488 0.000 0.000) 4.488 0.892 ( 0.600 0.000 0.000) 0.600 0.900 ( 0.679 0.000 0.000) 0.679 0.930 ( -4.820 0.000 0.000) 4.820 1.011 ( -0.534 0.000 0.000) 0.534 1.028 ( 0.704 0.000 0.000) 0.704 1.048 ( -1.587 0.000 0.000) 1.587 1.056 ( 0.107 0.000 0.000) 0.107 1.108 ( -0.323 0.000 0.000) 0.323 1.138 ( -2.066 0.000 0.000) 2.066 1.152 ( 2.059 0.000 0.000) 2.059 1.167 ( 3.139 0.000 0.000) 3.139 1.229 ( -1.286 0.000 0.000) 1.286 1.237 ( -1.360 0.000 0.000) 1.360 1.254 ( -9.215 0.000 0.000) 9.215 1.299 ( -1.658 0.000 0.000) 1.658 1.346 ( -3.095 0.000 0.000) 3.095 1.373 ( 1.677 0.000 0.000) 1.677 1.425 ( -1.008 0.000 0.000) 1.008 1.623 ( 1.822 0.000 0.000) 1.822 1.646 ( -2.500 0.000 0.000) 2.500 1.660 ( 1.873 0.000 0.000) 1.873 1.679 ( 2.001 0.000 0.000) 2.001 1.712 ( -3.180 0.000 0.000) 3.180 1.751 ( 0.842 0.000 0.000) 0.842 1.783 ( -1.943 0.000 0.000) 1.943 1.786 ( -1.328 0.000 0.000) 1.328 1.795 ( -3.289 0.000 0.000) 3.289 1.810 ( -3.764 0.000 0.000) 3.764 1.900 ( 1.603 0.000 0.000) 1.603 1.936 ( 0.830 0.000 0.000) 0.830 1.939 ( 0.319 0.000 0.000) 0.319 1.951 ( 1.845 0.000 0.000) 1.845 1.968 ( -1.870 0.000 0.000) 1.870 1.983 ( 3.715 0.000 0.000) 3.715 2.003 ( -0.970 0.000 0.000) 0.970 2.005 ( 1.391 0.000 0.000) 1.391 2.021 ( 0.227 0.000 0.000) 0.227 2.031 ( 1.613 0.000 0.000) 1.613 2.033 ( 0.974 0.000 0.000) 0.974 2.154 ( 5.071 0.000 0.000) 5.071 2.156 ( -4.409 0.000 0.000) 4.409 2.223 ( 1.976 0.000 0.000) 1.976 2.253 ( -1.005 0.000 0.000) 1.005 2.275 ( -1.365 0.000 0.000) 1.365 2.360 ( 1.233 0.000 0.000) 1.233 2.402 ( -0.162 0.000 0.000) 0.162 2.485 ( 0.595 0.000 0.000) 0.595 2.533 ( -1.366 0.000 0.000) 1.366 2.604 ( 1.707 0.000 0.000) 1.707 2.674 ( -1.066 0.000 0.000) 1.066 2.686 ( 5.067 0.000 0.000) 5.067 2.843 ( -3.066 0.000 0.000) 3.066 3.213 ( 1.136 0.000 0.000) 1.136 3.249 ( -0.674 0.000 0.000) 0.674 4.579 ( 0.070 0.000 0.000) 0.070 4.580 ( 0.027 0.000 0.000) 0.027 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -4.401 0.000 0.000) 4.401 0.548 ( 4.401 0.000 0.000) 4.401 0.639 ( -7.874 0.000 0.000) 7.874 0.639 ( 7.874 0.000 0.000) 7.874 0.701 ( -4.134 0.000 0.000) 4.134 0.701 ( 4.134 0.000 0.000) 4.134 0.782 ( -1.356 0.000 0.000) 1.356 0.782 ( 1.356 0.000 0.000) 1.356 0.864 ( -2.017 0.000 0.000) 2.017 0.864 ( 2.017 0.000 0.000) 2.017 0.901 ( -0.354 0.000 0.000) 0.354 0.901 ( 0.354 0.000 0.000) 0.354 1.019 ( -1.343 0.000 0.000) 1.343 1.019 ( 1.343 0.000 0.000) 1.343 1.043 ( -12.381 0.000 0.000) 12.381 1.043 ( 12.381 0.000 0.000) 12.381 1.053 ( -1.083 0.000 0.000) 1.083 1.053 ( 1.083 0.000 0.000) 1.083 1.105 ( -0.646 0.000 0.000) 0.646 1.105 ( 0.646 0.000 0.000) 0.646 1.192 ( -2.255 0.000 0.000) 2.255 1.192 ( 2.255 0.000 0.000) 2.255 1.213 ( -1.800 0.000 0.000) 1.800 1.213 ( 1.800 0.000 0.000) 1.800 1.300 ( -1.530 0.000 0.000) 1.530 1.300 ( 1.530 0.000 0.000) 1.530 1.402 ( -1.408 0.000 0.000) 1.408 1.402 ( 1.408 0.000 0.000) 1.408 1.626 ( -0.250 0.000 0.000) 0.250 1.626 ( 0.250 0.000 0.000) 0.250 1.694 ( -1.084 0.000 0.000) 1.084 1.694 ( 1.084 0.000 0.000) 1.084 1.723 ( -2.976 0.000 0.000) 2.976 1.723 ( 2.976 0.000 0.000) 2.976 1.757 ( -0.154 0.000 0.000) 0.154 1.757 ( 0.154 0.000 0.000) 0.154 1.775 ( -0.104 0.000 0.000) 0.104 1.775 ( 0.104 0.000 0.000) 0.104 1.933 ( -1.904 0.000 0.000) 1.904 1.933 ( 1.904 0.000 0.000) 1.904 1.944 ( -0.054 0.000 0.000) 0.054 1.944 ( 0.054 0.000 0.000) 0.054 1.981 ( -1.393 0.000 0.000) 1.393 1.981 ( 1.393 0.000 0.000) 1.393 2.017 ( -0.526 0.000 0.000) 0.526 2.017 ( 0.526 0.000 0.000) 0.526 2.046 ( -0.145 0.000 0.000) 0.145 2.046 ( 0.145 0.000 0.000) 0.145 2.068 ( -4.458 0.000 0.000) 4.458 2.068 ( 4.458 0.000 0.000) 4.458 2.235 ( -3.253 0.000 0.000) 3.253 2.235 ( 3.253 0.000 0.000) 3.253 2.242 ( -0.505 0.000 0.000) 0.505 2.242 ( 0.505 0.000 0.000) 0.505 2.385 ( -1.374 0.000 0.000) 1.374 2.385 ( 1.374 0.000 0.000) 1.374 2.502 ( -1.355 0.000 0.000) 1.355 2.502 ( 1.355 0.000 0.000) 1.355 2.644 ( -2.013 0.000 0.000) 2.013 2.644 ( 2.013 0.000 0.000) 2.013 2.774 ( -4.274 0.000 0.000) 4.274 2.774 ( 4.274 0.000 0.000) 4.274 3.233 ( -1.020 0.000 0.000) 1.020 3.233 ( 1.020 0.000 0.000) 1.020 4.580 ( -0.024 0.000 0.000) 0.024 4.580 ( 0.024 0.000 0.000) 0.024 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 6.692 6.692 0.000) 9.465 0.318 ( 7.567 7.567 0.000) 10.701 0.529 ( 13.199 13.199 0.000) 18.667 0.553 ( 1.303 1.303 0.000) 1.843 0.590 ( 2.769 2.769 0.000) 3.916 0.771 ( 0.148 0.148 0.000) 0.209 0.782 ( 1.150 1.150 0.000) 1.627 0.809 ( -2.281 -2.281 0.000) 3.226 0.815 ( -0.577 -0.577 0.000) 0.816 0.884 ( 0.427 0.427 0.000) 0.604 0.888 ( 0.815 0.815 0.000) 1.153 0.908 ( -1.954 -1.954 0.000) 2.763 0.964 ( -3.833 -3.833 0.000) 5.421 1.014 ( -2.092 -2.092 0.000) 2.959 1.027 ( -0.354 -0.354 0.000) 0.501 1.062 ( -0.058 -0.058 0.000) 0.083 1.066 ( -1.034 -1.034 0.000) 1.463 1.114 ( 0.210 0.210 0.000) 0.298 1.119 ( 0.741 0.741 0.000) 1.048 1.136 ( 2.974 2.974 0.000) 4.205 1.158 ( -0.956 -0.956 0.000) 1.352 1.239 ( -0.192 -0.192 0.000) 0.271 1.278 ( 1.136 1.136 0.000) 1.606 1.306 ( -1.494 -1.494 0.000) 2.113 1.324 ( -2.137 -2.137 0.000) 3.022 1.372 ( -1.940 -1.940 0.000) 2.744 1.383 ( -1.782 -1.782 0.000) 2.520 1.431 ( -1.143 -1.143 0.000) 1.616 1.585 ( 0.322 0.322 0.000) 0.455 1.635 ( 0.567 0.567 0.000) 0.802 1.662 ( 2.028 2.028 0.000) 2.868 1.677 ( -3.430 -3.430 0.000) 4.851 1.712 ( 0.529 0.529 0.000) 0.748 1.789 ( -2.567 -2.567 0.000) 3.630 1.800 ( -1.560 -1.560 0.000) 2.207 1.841 ( -1.600 -1.600 0.000) 2.263 1.851 ( -0.312 -0.312 0.000) 0.441 1.876 ( -1.571 -1.571 0.000) 2.222 1.896 ( 0.355 0.355 0.000) 0.502 1.900 ( 0.833 0.833 0.000) 1.179 1.911 ( -0.177 -0.177 0.000) 0.250 1.911 ( 0.774 0.774 0.000) 1.095 1.961 ( -1.162 -1.162 0.000) 1.643 1.978 ( 1.001 1.001 0.000) 1.415 1.983 ( 1.139 1.139 0.000) 1.610 2.011 ( -0.512 -0.512 0.000) 0.724 2.028 ( 0.084 0.084 0.000) 0.118 2.037 ( 1.194 1.194 0.000) 1.688 2.043 ( 0.541 0.541 0.000) 0.765 2.050 ( 2.527 2.527 0.000) 3.573 2.149 ( -2.518 -2.518 0.000) 3.560 2.172 ( 1.929 1.929 0.000) 2.728 2.290 ( -2.376 -2.376 0.000) 3.360 2.326 ( 0.341 0.341 0.000) 0.483 2.334 ( 1.858 1.858 0.000) 2.627 2.420 ( 2.030 2.030 0.000) 2.871 2.450 ( -0.609 -0.609 0.000) 0.861 2.563 ( 0.411 0.411 0.000) 0.582 2.604 ( 2.975 2.975 0.000) 4.207 2.616 ( 0.654 0.654 0.000) 0.925 2.695 ( 0.037 0.037 0.000) 0.052 2.864 ( -1.812 -1.812 0.000) 2.562 3.199 ( 0.563 0.563 0.000) 0.796 3.255 ( -0.371 -0.371 0.000) 0.525 4.578 ( 0.059 0.059 0.000) 0.084 4.580 ( 0.035 0.035 0.000) 0.049 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 9.934 -0.322 0.000) 9.940 0.461 ( 7.003 3.472 0.000) 7.817 0.585 ( 1.224 0.429 0.000) 1.297 0.641 ( 2.692 1.824 0.000) 3.252 0.716 ( 2.065 4.652 0.000) 5.089 0.755 ( -3.252 -1.844 0.000) 3.739 0.769 ( -2.011 -2.790 0.000) 3.439 0.785 ( -1.306 -0.875 0.000) 1.572 0.850 ( 7.447 1.564 0.000) 7.609 0.873 ( 1.481 2.670 0.000) 3.053 0.895 ( 0.629 0.451 0.000) 0.774 0.902 ( 0.495 0.245 0.000) 0.552 0.919 ( -1.436 -0.860 0.000) 1.674 0.982 ( -0.614 -2.294 0.000) 2.374 1.034 ( 1.032 0.871 0.000) 1.350 1.039 ( -1.844 -1.063 0.000) 2.128 1.059 ( 0.105 0.129 0.000) 0.166 1.110 ( -0.737 -0.225 0.000) 0.771 1.132 ( -0.836 -0.501 0.000) 0.974 1.145 ( 1.005 -0.386 0.000) 1.077 1.196 ( 3.000 2.874 0.000) 4.155 1.220 ( -2.085 -1.234 0.000) 2.423 1.241 ( -5.478 -1.109 0.000) 5.590 1.282 ( -2.321 3.177 0.000) 3.935 1.293 ( -0.559 -0.339 0.000) 0.653 1.341 ( -2.458 -0.546 0.000) 2.518 1.354 ( 1.191 -1.184 0.000) 1.680 1.409 ( -1.180 -1.676 0.000) 2.050 1.580 ( -0.753 -1.995 0.000) 2.132 1.620 ( -2.600 -3.755 0.000) 4.568 1.652 ( 1.300 -0.390 0.000) 1.357 1.702 ( 1.465 1.913 0.000) 2.410 1.719 ( 0.664 1.046 0.000) 1.239 1.745 ( -1.345 -2.255 0.000) 2.626 1.770 ( -1.078 -0.309 0.000) 1.121 1.793 ( -1.411 0.619 0.000) 1.540 1.825 ( -2.491 1.539 0.000) 2.928 1.826 ( -3.882 1.205 0.000) 4.064 1.909 ( 1.082 0.943 0.000) 1.436 1.913 ( 1.493 -1.438 0.000) 2.073 1.937 ( 1.788 -1.837 0.000) 2.563 1.940 ( 1.291 -0.830 0.000) 1.535 1.957 ( 0.445 -2.473 0.000) 2.513 1.985 ( -0.422 1.212 0.000) 1.283 1.986 ( -1.538 1.326 0.000) 2.030 2.004 ( -0.985 0.370 0.000) 1.052 2.016 ( 1.685 0.504 0.000) 1.759 2.049 ( 0.128 1.600 0.000) 1.605 2.080 ( 0.513 1.610 0.000) 1.690 2.108 ( 4.187 -3.757 0.000) 5.625 2.116 ( -0.256 -2.389 0.000) 2.403 2.211 ( 1.809 -0.591 0.000) 1.903 2.240 ( -2.836 -3.568 0.000) 4.558 2.303 ( -2.592 3.661 0.000) 4.485 2.380 ( 2.619 2.582 0.000) 3.678 2.440 ( 0.019 2.424 0.000) 2.424 2.466 ( 1.691 -1.956 0.000) 2.586 2.535 ( -2.187 -0.970 0.000) 2.393 2.634 ( 1.564 3.099 0.000) 3.471 2.683 ( 0.644 1.039 0.000) 1.222 2.692 ( 3.185 0.785 0.000) 3.280 2.825 ( -2.458 -1.473 0.000) 2.865 3.213 ( 0.857 0.043 0.000) 0.858 3.245 ( -0.699 -0.467 0.000) 0.841 4.580 ( 0.066 0.051 0.000) 0.083 4.580 ( 0.028 0.036 0.000) 0.046 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -3.678 1.375 0.000) 3.927 0.563 ( 3.678 1.375 0.000) 3.927 0.616 ( -8.717 -2.509 0.000) 9.071 0.616 ( 8.717 -2.509 0.000) 9.071 0.696 ( -3.119 -0.491 0.000) 3.157 0.696 ( 3.119 -0.491 0.000) 3.157 0.764 ( -1.081 -0.756 0.000) 1.319 0.764 ( 1.081 -0.756 0.000) 1.319 0.888 ( -1.743 1.774 0.000) 2.487 0.888 ( 1.743 1.774 0.000) 2.487 0.904 ( -0.252 0.468 0.000) 0.532 0.904 ( 0.252 0.468 0.000) 0.532 0.995 ( -1.398 -1.719 0.000) 2.215 0.995 ( 1.398 -1.719 0.000) 2.215 1.055 ( -1.078 0.114 0.000) 1.084 1.055 ( 1.078 0.114 0.000) 1.084 1.076 ( -10.581 2.341 0.000) 10.837 1.076 ( 10.581 2.341 0.000) 10.837 1.110 ( -1.184 0.315 0.000) 1.225 1.110 ( 1.184 0.315 0.000) 1.225 1.176 ( -2.142 -1.446 0.000) 2.584 1.176 ( 2.142 -1.446 0.000) 2.584 1.246 ( -2.084 3.332 0.000) 3.930 1.246 ( 2.084 3.332 0.000) 3.930 1.303 ( -1.446 0.230 0.000) 1.464 1.303 ( 1.446 0.230 0.000) 1.464 1.383 ( -1.592 -1.772 0.000) 2.382 1.383 ( 1.592 -1.772 0.000) 2.382 1.581 ( -1.241 -3.120 0.000) 3.358 1.581 ( 1.241 -3.120 0.000) 3.358 1.683 ( -1.961 -0.995 0.000) 2.199 1.683 ( 1.961 -0.995 0.000) 2.199 1.754 ( -2.995 0.976 0.000) 3.150 1.754 ( 2.995 0.976 0.000) 3.150 1.773 ( -2.813 1.520 0.000) 3.197 1.773 ( 2.813 1.520 0.000) 3.197 1.775 ( -0.905 0.281 0.000) 0.948 1.775 ( 0.905 0.281 0.000) 0.948 1.936 ( -1.465 0.150 0.000) 1.472 1.936 ( 1.465 0.150 0.000) 1.472 1.946 ( -1.907 -0.907 0.000) 2.111 1.946 ( 1.907 -0.907 0.000) 2.111 1.964 ( -1.046 -2.214 0.000) 2.449 1.964 ( 1.046 -2.214 0.000) 2.449 1.985 ( -1.042 0.437 0.000) 1.130 1.985 ( 1.042 0.437 0.000) 1.130 2.041 ( -0.974 0.692 0.000) 1.195 2.041 ( 0.974 0.692 0.000) 1.195 2.105 ( -1.640 0.243 0.000) 1.658 2.105 ( 1.640 0.243 0.000) 1.658 2.181 ( -3.575 -4.363 0.000) 5.641 2.181 ( 3.575 -4.363 0.000) 5.641 2.249 ( -2.656 1.534 0.000) 3.067 2.249 ( 2.656 1.534 0.000) 3.067 2.422 ( -1.810 2.793 0.000) 3.328 2.422 ( 1.810 2.793 0.000) 3.328 2.498 ( -1.775 -1.347 0.000) 2.228 2.498 ( 1.775 -1.347 0.000) 2.228 2.663 ( -1.453 2.155 0.000) 2.599 2.663 ( 1.453 2.155 0.000) 2.599 2.769 ( -3.671 -0.297 0.000) 3.683 2.769 ( 3.671 -0.297 0.000) 3.683 3.229 ( -0.886 -0.363 0.000) 0.957 3.229 ( 0.886 -0.363 0.000) 0.957 4.580 ( -0.020 0.042 0.000) 0.047 4.580 ( 0.020 0.042 0.000) 0.047 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 3.564 3.564 0.000) 5.040 0.531 ( 3.607 3.607 0.000) 5.101 0.598 ( 0.655 0.655 0.000) 0.927 0.668 ( -5.892 -5.892 0.000) 8.332 0.673 ( 1.230 1.230 0.000) 1.740 0.714 ( -2.119 -2.119 0.000) 2.997 0.765 ( -0.259 -0.259 0.000) 0.367 0.776 ( 0.279 0.279 0.000) 0.395 0.906 ( 0.358 0.358 0.000) 0.506 0.906 ( 2.379 2.379 0.000) 3.364 0.910 ( 1.046 1.046 0.000) 1.480 0.911 ( 0.818 0.818 0.000) 1.157 0.944 ( -1.407 -1.407 0.000) 1.990 0.977 ( 7.639 7.639 0.000) 10.803 1.008 ( -2.112 -2.112 0.000) 2.987 1.052 ( -0.445 -0.445 0.000) 0.629 1.062 ( 1.576 1.576 0.000) 2.228 1.087 ( -1.728 -1.728 0.000) 2.443 1.126 ( -0.423 -0.423 0.000) 0.599 1.146 ( 0.436 0.436 0.000) 0.617 1.184 ( -2.130 -2.130 0.000) 3.012 1.202 ( -3.223 -3.223 0.000) 4.558 1.262 ( 3.784 3.784 0.000) 5.352 1.294 ( 0.400 0.400 0.000) 0.566 1.321 ( 0.859 0.859 0.000) 1.215 1.326 ( -1.065 -1.065 0.000) 1.506 1.351 ( 0.380 0.380 0.000) 0.538 1.373 ( -1.677 -1.677 0.000) 2.372 1.551 ( -1.650 -1.650 0.000) 2.333 1.555 ( -2.478 -2.478 0.000) 3.504 1.650 ( 0.220 0.220 0.000) 0.311 1.696 ( -2.095 -2.095 0.000) 2.963 1.736 ( 1.011 1.011 0.000) 1.430 1.750 ( -1.364 -1.364 0.000) 1.929 1.754 ( 2.714 2.714 0.000) 3.839 1.776 ( -1.625 -1.625 0.000) 2.299 1.837 ( -0.405 -0.405 0.000) 0.572 1.839 ( -0.434 -0.434 0.000) 0.614 1.879 ( -0.982 -0.982 0.000) 1.389 1.926 ( 0.075 0.075 0.000) 0.106 1.930 ( 0.607 0.607 0.000) 0.858 1.934 ( 1.467 1.467 0.000) 2.075 1.939 ( -0.516 -0.516 0.000) 0.729 1.992 ( -0.268 -0.268 0.000) 0.379 2.012 ( 0.325 0.325 0.000) 0.459 2.012 ( -0.905 -0.905 0.000) 1.279 2.021 ( -0.499 -0.499 0.000) 0.705 2.059 ( 0.289 0.289 0.000) 0.409 2.062 ( 0.550 0.550 0.000) 0.778 2.075 ( 0.612 0.612 0.000) 0.866 2.105 ( -1.079 -1.079 0.000) 1.526 2.169 ( -3.685 -3.685 0.000) 5.212 2.233 ( 2.841 2.841 0.000) 4.017 2.351 ( 0.188 0.188 0.000) 0.265 2.422 ( -1.417 -1.417 0.000) 2.004 2.430 ( 2.470 2.470 0.000) 3.492 2.470 ( 0.655 0.655 0.000) 0.927 2.494 ( -2.785 -2.785 0.000) 3.939 2.691 ( 1.634 1.634 0.000) 2.311 2.707 ( 0.600 0.600 0.000) 0.848 2.717 ( 3.136 3.136 0.000) 4.434 2.801 ( -1.129 -1.129 0.000) 1.596 3.215 ( 0.218 0.218 0.000) 0.308 3.233 ( -0.669 -0.669 0.000) 0.946 4.581 ( 0.054 0.054 0.000) 0.076 4.581 ( 0.033 0.033 0.000) 0.047 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -5.558 -3.018 0.000) 6.324 0.558 ( 5.558 -3.018 0.000) 6.324 0.586 ( -2.113 0.800 0.000) 2.260 0.586 ( 2.113 0.800 0.000) 2.260 0.689 ( -0.831 -0.153 0.000) 0.845 0.689 ( 0.831 -0.153 0.000) 0.845 0.770 ( -0.727 1.099 0.000) 1.318 0.770 ( 0.727 1.099 0.000) 1.318 0.915 ( -0.962 0.624 0.000) 1.146 0.915 ( 0.962 0.624 0.000) 1.146 0.923 ( -0.070 1.484 0.000) 1.486 0.923 ( 0.070 1.484 0.000) 1.486 0.963 ( -2.532 -1.325 0.000) 2.857 0.963 ( 2.532 -1.325 0.000) 2.857 1.052 ( -0.931 -0.578 0.000) 1.096 1.052 ( 0.931 -0.578 0.000) 1.096 1.104 ( -1.945 -0.975 0.000) 2.176 1.104 ( 1.945 -0.975 0.000) 2.176 1.114 ( -6.258 1.517 0.000) 6.439 1.114 ( 6.258 1.517 0.000) 6.439 1.157 ( -0.798 -0.274 0.000) 0.844 1.157 ( 0.798 -0.274 0.000) 0.844 1.306 ( -0.914 0.103 0.000) 0.920 1.306 ( 0.914 0.103 0.000) 0.920 1.318 ( -1.799 3.643 0.000) 4.063 1.318 ( 1.799 3.643 0.000) 4.063 1.352 ( -0.932 -1.063 0.000) 1.414 1.352 ( 0.932 -1.063 0.000) 1.414 1.532 ( -0.395 -2.141 0.000) 2.177 1.532 ( 0.395 -2.141 0.000) 2.177 1.663 ( -1.256 -0.957 0.000) 1.579 1.663 ( 1.256 -0.957 0.000) 1.579 1.737 ( -0.209 -1.897 0.000) 1.908 1.737 ( 0.209 -1.897 0.000) 1.908 1.794 ( -2.905 1.899 0.000) 3.471 1.794 ( 2.905 1.899 0.000) 3.471 1.806 ( -2.649 1.840 0.000) 3.226 1.806 ( 2.649 1.840 0.000) 3.226 1.906 ( -2.586 -2.426 0.000) 3.545 1.906 ( 2.586 -2.426 0.000) 3.545 1.933 ( -0.526 -0.462 0.000) 0.700 1.933 ( 0.526 -0.462 0.000) 0.700 1.969 ( -1.858 1.380 0.000) 2.314 1.969 ( 1.858 1.380 0.000) 2.314 1.997 ( -1.023 0.746 0.000) 1.266 1.997 ( 1.023 0.746 0.000) 1.266 2.054 ( -2.349 -0.473 0.000) 2.396 2.054 ( 2.349 -0.473 0.000) 2.396 2.082 ( -1.239 -1.084 0.000) 1.646 2.082 ( 1.239 -1.084 0.000) 1.646 2.106 ( -3.105 -3.202 0.000) 4.460 2.106 ( 3.105 -3.202 0.000) 4.460 2.298 ( -3.931 3.245 0.000) 5.098 2.298 ( 3.931 3.245 0.000) 5.098 2.444 ( -2.461 -3.924 0.000) 4.631 2.444 ( 2.461 -3.924 0.000) 4.631 2.465 ( -1.155 1.584 0.000) 1.960 2.465 ( 1.155 1.584 0.000) 1.960 2.707 ( -0.432 1.811 0.000) 1.862 2.707 ( 0.432 1.811 0.000) 1.862 2.773 ( -2.230 0.767 0.000) 2.358 2.773 ( 2.230 0.767 0.000) 2.358 3.222 ( -0.521 -0.381 0.000) 0.645 3.222 ( 0.521 -0.381 0.000) 0.645 4.581 ( -0.010 0.042 0.000) 0.043 4.581 ( 0.010 0.042 0.000) 0.043 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 0.000 0.000) 0.000 0.527 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.092 ( -0.000 -0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.858 ( -0.000 -0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.018 ( -0.000 -0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.075 ( -0.000 -0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.350 ( -0.000 -0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 0.000 11.737) 11.737 0.261 ( -0.000 0.000 11.737) 11.737 0.402 ( 0.000 0.000 18.533) 18.533 0.545 ( -0.000 0.000 1.541) 1.541 0.545 ( 0.000 0.000 1.541) 1.541 0.757 ( 0.000 0.000 -0.057) 0.057 0.757 ( 0.000 0.000 -0.057) 0.057 0.838 ( -0.000 0.000 1.815) 1.815 0.870 ( 0.000 0.000 0.533) 0.533 0.876 ( -0.000 -0.000 0.011) 0.011 0.876 ( -0.000 0.000 0.011) 0.011 0.999 ( -0.000 0.000 -2.307) 2.307 0.999 ( -0.000 0.000 -2.307) 2.307 1.025 ( 0.000 -0.000 3.420) 3.420 1.042 ( 0.000 0.000 0.106) 0.106 1.074 ( 0.000 0.000 -0.198) 0.198 1.074 ( 0.000 0.000 -0.198) 0.198 1.084 ( -0.000 0.000 -1.465) 1.465 1.158 ( 0.000 0.000 5.096) 5.096 1.165 ( 0.000 0.000 -1.185) 1.185 1.212 ( 0.000 0.000 1.060) 1.060 1.236 ( 0.000 0.000 -0.562) 0.562 1.284 ( 0.000 0.000 2.451) 2.451 1.284 ( -0.000 0.000 2.451) 2.451 1.341 ( 0.000 0.000 -3.132) 3.132 1.412 ( -0.000 0.000 -1.834) 1.834 1.439 ( 0.000 0.000 -1.084) 1.084 1.439 ( 0.000 0.000 -1.084) 1.084 1.533 ( 0.000 -0.000 1.018) 1.018 1.630 ( 0.000 0.000 0.965) 0.965 1.630 ( 0.000 0.000 0.965) 0.965 1.695 ( 0.000 0.000 0.024) 0.024 1.695 ( -0.000 -0.000 0.024) 0.024 1.698 ( 0.000 0.000 -4.668) 4.668 1.839 ( 0.000 0.000 -1.094) 1.094 1.839 ( 0.000 0.000 -1.094) 1.094 1.855 ( 0.000 0.000 0.315) 0.315 1.894 ( 0.000 0.000 1.352) 1.352 1.894 ( 0.000 0.000 1.352) 1.352 1.939 ( 0.000 0.000 1.656) 1.656 1.942 ( 0.000 0.000 3.149) 3.149 1.946 ( 0.000 0.000 3.231) 3.231 1.967 ( -0.000 -0.000 -3.597) 3.597 1.967 ( 0.000 0.000 -3.597) 3.597 1.970 ( -0.000 -0.000 -1.894) 1.894 1.986 ( -0.000 -0.000 -1.253) 1.253 1.986 ( 0.000 0.000 -1.253) 1.253 2.003 ( 0.000 0.000 -0.089) 0.089 2.010 ( 0.000 0.000 2.741) 2.741 2.021 ( 0.000 0.000 -0.322) 0.322 2.186 ( 0.000 0.000 2.693) 2.693 2.186 ( 0.000 0.000 2.693) 2.693 2.320 ( 0.000 0.000 -1.252) 1.252 2.320 ( -0.000 0.000 -1.252) 1.252 2.321 ( -0.000 0.000 -3.280) 3.280 2.412 ( 0.000 0.000 3.542) 3.542 2.441 ( 0.000 0.000 -4.860) 4.860 2.531 ( 0.000 0.000 2.019) 2.019 2.531 ( -0.000 0.000 2.019) 2.019 2.637 ( -0.000 0.000 -1.673) 1.673 2.680 ( 0.000 0.000 -1.454) 1.454 2.680 ( -0.000 -0.000 -1.454) 1.454 3.164 ( -0.000 -0.000 -1.604) 1.604 3.234 ( 0.000 0.000 -2.395) 2.395 4.602 ( 0.000 0.000 2.143) 2.143 4.711 ( 0.000 -0.000 -0.445) 0.445 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 6.003 0.000 8.168) 10.137 0.347 ( 7.854 0.000 8.247) 11.388 0.518 ( 6.984 0.000 8.061) 10.666 0.573 ( 2.666 0.000 1.843) 3.241 0.591 ( 5.691 0.000 4.953) 7.544 0.768 ( 0.981 0.000 -0.061) 0.983 0.773 ( 1.885 0.000 0.713) 2.016 0.831 ( -0.422 0.000 1.058) 1.139 0.839 ( -2.384 0.000 0.458) 2.427 0.885 ( 0.232 0.000 -0.348) 0.418 0.889 ( 1.057 0.000 -0.367) 1.119 0.942 ( -4.186 0.000 1.311) 4.387 0.979 ( -3.145 0.000 -4.106) 5.172 1.014 ( -2.619 0.000 -0.196) 2.626 1.020 ( -0.462 0.000 0.576) 0.739 1.049 ( 0.473 0.000 -0.646) 0.801 1.103 ( -0.430 0.000 0.278) 0.512 1.121 ( 3.431 0.000 1.176) 3.626 1.140 ( -1.416 0.000 3.964) 4.209 1.154 ( -1.147 0.000 -1.232) 1.683 1.167 ( -1.943 0.000 2.957) 3.539 1.235 ( -0.161 0.000 -0.672) 0.691 1.285 ( -0.054 0.000 2.642) 2.643 1.317 ( -2.115 0.000 -2.447) 3.234 1.341 ( 2.648 0.000 0.772) 2.758 1.378 ( -3.317 0.000 -1.073) 3.486 1.437 ( -1.160 0.000 1.564) 1.947 1.444 ( 0.068 0.000 -0.135) 0.151 1.550 ( 1.987 0.000 -1.590) 2.545 1.635 ( -0.133 0.000 -0.963) 0.972 1.646 ( 1.040 0.000 1.081) 1.500 1.685 ( -0.361 0.000 -1.635) 1.674 1.708 ( 1.087 0.000 -0.779) 1.337 1.721 ( 0.312 0.000 -3.453) 3.467 1.820 ( -1.230 0.000 -0.913) 1.531 1.832 ( -1.852 0.000 0.198) 1.862 1.842 ( -0.291 0.000 -0.754) 0.808 1.866 ( -3.571 0.000 -0.016) 3.571 1.882 ( -2.901 0.000 1.746) 3.386 1.900 ( 0.582 0.000 0.550) 0.800 1.928 ( -1.404 0.000 -0.541) 1.504 1.958 ( -1.298 0.000 -3.199) 3.453 1.960 ( 2.139 0.000 1.576) 2.657 1.967 ( 2.034 0.000 1.372) 2.453 1.992 ( 0.467 0.000 -1.378) 1.455 2.000 ( 1.078 0.000 0.350) 1.133 2.005 ( 0.128 0.000 3.369) 3.371 2.016 ( -0.230 0.000 -0.297) 0.375 2.022 ( 1.087 0.000 0.008) 1.087 2.033 ( 4.274 0.000 -2.196) 4.805 2.204 ( 2.106 0.000 2.463) 3.241 2.208 ( 0.729 0.000 1.765) 1.910 2.276 ( -3.347 0.000 -2.799) 4.363 2.303 ( -1.346 0.000 -0.092) 1.349 2.334 ( 1.435 0.000 -0.591) 1.552 2.424 ( 0.521 0.000 2.657) 2.708 2.443 ( 0.637 0.000 -3.353) 3.413 2.539 ( 0.759 0.000 1.402) 1.594 2.581 ( 4.327 0.000 0.093) 4.328 2.608 ( -1.716 0.000 -0.562) 1.806 2.676 ( -0.423 0.000 -1.296) 1.363 2.760 ( 3.715 0.000 -6.114) 7.155 3.171 ( 0.643 0.000 -1.760) 1.873 3.227 ( -0.515 0.000 -2.414) 2.468 4.602 ( 0.033 0.000 2.090) 2.090 4.659 ( -3.195 0.000 2.893) 4.310 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 8.313 0.000 2.738) 8.752 0.505 ( 8.111 0.000 4.082) 9.081 0.615 ( 4.800 0.000 0.607) 4.838 0.621 ( 1.877 0.000 3.023) 3.559 0.704 ( 4.109 0.000 2.425) 4.771 0.766 ( -2.179 0.000 -0.538) 2.245 0.799 ( -2.104 0.000 0.239) 2.118 0.801 ( -1.072 0.000 0.899) 1.400 0.846 ( 2.344 0.000 0.464) 2.389 0.874 ( -0.952 0.000 2.779) 2.937 0.880 ( -0.947 0.000 -3.456) 3.583 0.906 ( -2.701 0.000 -1.197) 2.955 0.916 ( 1.872 0.000 0.560) 1.954 0.988 ( -0.950 0.000 -0.941) 1.337 1.015 ( -0.285 0.000 0.667) 0.726 1.059 ( 1.142 0.000 0.682) 1.330 1.065 ( -3.296 0.000 -1.025) 3.452 1.117 ( -0.468 0.000 1.603) 1.670 1.126 ( -1.733 0.000 -0.956) 1.980 1.157 ( 0.815 0.000 1.958) 2.120 1.189 ( 3.754 0.000 1.338) 3.985 1.219 ( -1.748 0.000 -0.539) 1.830 1.256 ( -4.172 0.000 0.536) 4.207 1.298 ( 0.648 0.000 0.643) 0.913 1.315 ( -2.527 0.000 3.837) 4.594 1.365 ( -0.447 0.000 1.719) 1.776 1.408 ( -0.909 0.000 2.632) 2.784 1.432 ( -1.231 0.000 0.612) 1.374 1.592 ( 1.838 0.000 -2.664) 3.237 1.615 ( -1.308 0.000 -2.143) 2.510 1.668 ( 1.444 0.000 0.635) 1.577 1.680 ( -2.323 0.000 -1.602) 2.822 1.698 ( 0.955 0.000 0.185) 0.972 1.721 ( -0.316 0.000 -1.648) 1.678 1.792 ( -3.070 0.000 -0.704) 3.150 1.795 ( -1.518 0.000 0.858) 1.743 1.819 ( -1.677 0.000 1.253) 2.093 1.835 ( -2.021 0.000 3.367) 3.927 1.844 ( 2.298 0.000 -2.929) 3.723 1.912 ( -0.800 0.000 -1.760) 1.934 1.925 ( 1.463 0.000 -1.175) 1.877 1.947 ( -0.085 0.000 -1.893) 1.895 1.990 ( 0.589 0.000 2.876) 2.936 1.996 ( -0.026 0.000 -0.122) 0.124 2.004 ( 1.249 0.000 -0.764) 1.464 2.016 ( 2.297 0.000 2.340) 3.279 2.018 ( 0.420 0.000 -0.654) 0.777 2.030 ( 1.605 0.000 0.578) 1.706 2.039 ( 0.704 0.000 0.442) 0.831 2.118 ( 4.546 0.000 -2.642) 5.258 2.157 ( -4.751 0.000 -0.293) 4.760 2.240 ( -1.678 0.000 -0.991) 1.949 2.249 ( 2.286 0.000 1.696) 2.846 2.288 ( -0.292 0.000 0.794) 0.846 2.365 ( 1.675 0.000 0.405) 1.723 2.422 ( -0.842 0.000 1.567) 1.779 2.463 ( 1.348 0.000 -1.943) 2.365 2.529 ( -2.018 0.000 -0.449) 2.067 2.604 ( 1.521 0.000 0.028) 1.521 2.658 ( 0.887 0.000 -1.563) 1.797 2.672 ( 2.592 0.000 -0.792) 2.710 2.781 ( -0.912 0.000 -4.531) 4.622 3.186 ( 0.922 0.000 -2.107) 2.300 3.217 ( -0.653 0.000 -2.545) 2.628 4.604 ( 0.124 0.000 2.025) 2.029 4.621 ( -1.151 0.000 2.710) 2.944 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -3.497 0.000 1.584) 3.838 0.559 ( 3.497 0.000 1.584) 3.838 0.687 ( -5.807 0.000 2.938) 6.507 0.687 ( 5.807 0.000 2.938) 6.507 0.703 ( -4.263 0.000 0.310) 4.274 0.703 ( 4.263 0.000 0.310) 4.274 0.777 ( -1.561 0.000 -0.699) 1.711 0.777 ( 1.561 0.000 -0.699) 1.711 0.861 ( -0.871 0.000 -0.351) 0.939 0.861 ( 0.871 0.000 -0.351) 0.939 0.886 ( -0.370 0.000 -0.939) 1.009 0.886 ( 0.370 0.000 -0.939) 1.009 0.964 ( -2.152 0.000 -2.257) 3.119 0.964 ( 2.152 0.000 -2.257) 3.119 1.016 ( -1.010 0.000 -0.214) 1.032 1.016 ( 1.010 0.000 -0.214) 1.032 1.093 ( -1.817 0.000 -0.660) 1.933 1.093 ( 1.817 0.000 -0.660) 1.933 1.156 ( -4.851 0.000 3.575) 6.026 1.156 ( 4.851 0.000 3.575) 6.026 1.185 ( -2.055 0.000 0.489) 2.113 1.185 ( 2.055 0.000 0.489) 2.113 1.258 ( -3.436 0.000 2.820) 4.445 1.258 ( 3.436 0.000 2.820) 4.445 1.333 ( -2.162 0.000 3.335) 3.974 1.333 ( 2.162 0.000 3.335) 3.974 1.411 ( -0.755 0.000 0.683) 1.019 1.411 ( 0.755 0.000 0.683) 1.019 1.602 ( -0.053 0.000 -2.092) 2.093 1.602 ( 0.054 0.000 -2.092) 2.093 1.685 ( -2.180 0.000 -2.138) 3.053 1.685 ( 2.180 0.000 -2.138) 3.053 1.698 ( -1.393 0.000 -0.063) 1.394 1.698 ( 1.393 0.000 -0.063) 1.394 1.775 ( -0.537 0.000 0.207) 0.575 1.775 ( 0.537 0.000 0.207) 0.575 1.807 ( -0.698 0.000 3.324) 3.397 1.807 ( 0.698 0.000 3.324) 3.397 1.886 ( -1.990 0.000 -2.502) 3.197 1.886 ( 1.990 0.000 -2.502) 3.197 1.944 ( -0.492 0.000 -1.259) 1.351 1.944 ( 0.492 0.000 -1.259) 1.351 1.995 ( -0.107 0.000 1.554) 1.558 1.995 ( 0.107 0.000 1.554) 1.558 2.020 ( -0.409 0.000 -0.522) 0.663 2.020 ( 0.409 0.000 -0.522) 0.663 2.046 ( -0.213 0.000 0.188) 0.284 2.046 ( 0.213 0.000 0.188) 0.284 2.075 ( -3.746 0.000 0.585) 3.792 2.075 ( 3.746 0.000 0.585) 3.792 2.193 ( -3.355 0.000 -2.173) 3.997 2.193 ( 3.355 0.000 -2.173) 3.997 2.280 ( -0.918 0.000 1.642) 1.881 2.280 ( 0.918 0.000 1.642) 1.881 2.396 ( -1.710 0.000 0.976) 1.969 2.396 ( 1.710 0.000 0.976) 1.969 2.491 ( -1.750 0.000 -1.058) 2.046 2.491 ( 1.750 0.000 -1.058) 2.046 2.637 ( -1.667 0.000 -0.646) 1.787 2.637 ( 1.667 0.000 -0.646) 1.787 2.741 ( -3.229 0.000 -2.628) 4.164 2.741 ( 3.229 0.000 -2.628) 4.164 3.203 ( -0.859 0.000 -2.427) 2.574 3.203 ( 0.859 0.000 -2.427) 2.574 4.608 ( -0.379 0.000 2.164) 2.196 4.608 ( 0.379 0.000 2.164) 2.196 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 4.274 4.274 7.206) 9.405 0.363 ( 5.774 5.774 5.675) 9.944 0.549 ( 1.864 1.864 1.768) 3.175 0.612 ( 2.796 2.796 1.825) 4.355 0.666 ( 7.518 7.518 6.817) 12.629 0.769 ( 0.169 0.169 -0.152) 0.284 0.789 ( 1.186 1.186 1.474) 2.233 0.823 ( -0.896 -0.896 0.752) 1.474 0.823 ( -1.376 -1.376 1.043) 2.207 0.875 ( -0.525 -0.525 -1.981) 2.115 0.892 ( -0.238 -0.238 0.685) 0.764 0.924 ( -1.452 -1.452 0.686) 2.165 0.960 ( -2.805 -2.805 -3.241) 5.122 0.982 ( -1.502 -1.502 1.508) 2.604 1.027 ( -0.191 -0.191 -1.754) 1.774 1.027 ( -0.783 -0.783 -0.646) 1.282 1.116 ( -0.543 -0.543 3.580) 3.662 1.126 ( -0.321 -0.321 1.098) 1.188 1.138 ( -1.203 -1.203 -0.621) 1.811 1.146 ( 2.332 2.332 1.433) 3.596 1.160 ( -0.552 -0.552 1.303) 1.519 1.233 ( -0.422 -0.422 -0.882) 1.065 1.301 ( -1.208 -1.208 -1.493) 2.269 1.307 ( -1.954 -1.954 0.063) 2.763 1.311 ( 1.006 1.006 2.337) 2.736 1.373 ( -0.622 -0.622 0.213) 0.905 1.422 ( -1.368 -1.368 2.676) 3.302 1.447 ( -0.408 -0.408 0.909) 1.077 1.560 ( 0.700 0.700 -1.879) 2.124 1.617 ( -1.056 -1.056 -1.643) 2.220 1.665 ( 1.317 1.317 0.193) 1.873 1.670 ( -1.160 -1.160 -0.376) 1.683 1.699 ( 0.498 0.498 -0.875) 1.123 1.763 ( 1.433 1.433 -4.239) 4.698 1.801 ( -1.771 -1.771 0.767) 2.620 1.808 ( -1.229 -1.229 -0.424) 1.789 1.855 ( -0.814 -0.814 -1.150) 1.628 1.862 ( -2.153 -2.153 1.269) 3.298 1.881 ( 1.139 1.139 -0.904) 1.847 1.887 ( -1.125 -1.125 -0.141) 1.597 1.916 ( 0.070 0.070 0.315) 0.330 1.954 ( 0.640 0.640 2.393) 2.559 1.962 ( -0.555 -0.555 -0.331) 0.852 1.971 ( 0.324 0.324 -1.369) 1.444 1.997 ( 0.464 0.464 -1.046) 1.235 2.003 ( -0.088 -0.088 -0.914) 0.923 2.006 ( 0.266 0.266 1.795) 1.833 2.027 ( 1.319 1.319 0.560) 1.947 2.038 ( 1.133 1.133 -0.168) 1.611 2.043 ( 2.194 2.194 -0.571) 3.155 2.182 ( -2.151 -2.151 1.964) 3.620 2.211 ( 0.610 0.610 2.230) 2.391 2.284 ( -1.952 -1.952 -0.487) 2.803 2.296 ( 0.752 0.752 -2.438) 2.660 2.341 ( 1.755 1.755 0.279) 2.498 2.438 ( 0.267 0.267 -2.004) 2.040 2.446 ( 1.189 1.189 2.264) 2.820 2.550 ( -0.024 -0.024 -0.593) 0.594 2.605 ( 2.644 2.644 0.193) 3.744 2.609 ( 0.345 0.345 -0.503) 0.701 2.681 ( 0.123 0.123 -1.279) 1.290 2.771 ( 0.803 0.803 -5.803) 5.913 3.175 ( 0.459 0.459 -1.862) 1.972 3.223 ( -0.416 -0.416 -2.464) 2.533 4.602 ( 0.020 0.020 2.034) 2.034 4.638 ( -1.560 -1.560 3.063) 3.775 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 7.063 2.067 3.018) 7.954 0.496 ( 7.014 0.971 3.636) 7.960 0.591 ( 2.409 -0.500 0.789) 2.583 0.660 ( 2.037 1.828 1.764) 3.257 0.744 ( -0.620 1.627 1.165) 2.095 0.755 ( -2.517 -1.291 -0.220) 2.837 0.776 ( -2.868 -1.963 0.473) 3.508 0.791 ( -0.699 -0.938 0.464) 1.258 0.856 ( 0.730 0.832 -1.553) 1.907 0.886 ( 3.186 2.619 2.832) 5.003 0.890 ( 1.966 -0.976 -0.879) 2.364 0.900 ( -1.494 0.713 -1.770) 2.423 0.911 ( -0.642 0.564 0.342) 0.921 0.971 ( -0.201 -1.681 0.066) 1.694 1.012 ( -0.297 -0.136 -0.371) 0.494 1.034 ( 0.228 -1.227 -1.455) 1.916 1.091 ( -1.196 0.377 2.377) 2.687 1.112 ( -1.116 -0.262 -0.150) 1.156 1.120 ( -0.493 -0.495 -0.194) 0.725 1.151 ( 0.284 -0.376 0.976) 1.083 1.202 ( 0.853 0.702 0.280) 1.139 1.215 ( 0.019 -0.350 -0.335) 0.485 1.245 ( -3.323 -0.863 0.639) 3.493 1.296 ( 0.446 -0.051 0.368) 0.580 1.327 ( 0.080 1.230 3.168) 3.400 1.363 ( -0.721 0.132 2.046) 2.174 1.394 ( -1.119 -1.061 3.078) 3.443 1.424 ( -1.787 -1.172 1.159) 2.431 1.564 ( -0.164 -1.482 -1.398) 2.043 1.598 ( -1.436 -2.206 -1.615) 3.088 1.659 ( 0.456 -0.770 0.213) 0.920 1.694 ( 1.582 2.447 -1.099) 3.115 1.707 ( -0.116 0.207 -0.347) 0.420 1.758 ( -1.000 1.444 -2.110) 2.745 1.770 ( -2.361 -1.137 0.349) 2.644 1.778 ( -0.552 -1.554 0.491) 1.721 1.828 ( -2.617 1.817 1.020) 3.345 1.838 ( 0.244 -0.826 -0.132) 0.872 1.861 ( -0.141 0.538 -1.110) 1.242 1.913 ( 1.968 -0.108 -0.454) 2.023 1.925 ( -2.033 0.329 -1.832) 2.756 1.939 ( 1.276 -1.616 0.257) 2.075 1.972 ( 0.320 0.050 0.702) 0.773 1.984 ( -0.251 -1.345 0.776) 1.573 1.994 ( 0.606 0.413 0.322) 0.801 2.012 ( 0.224 -0.030 0.301) 0.376 2.023 ( 1.525 0.298 0.643) 1.682 2.048 ( 0.315 0.989 0.322) 1.087 2.068 ( 2.256 1.767 -0.386) 2.892 2.098 ( 3.349 -0.747 -1.042) 3.586 2.140 ( -1.969 -2.119 1.373) 3.202 2.220 ( -1.022 -1.639 0.119) 1.935 2.240 ( -1.081 -1.389 0.329) 1.791 2.296 ( -1.148 1.055 -0.740) 1.725 2.385 ( 2.561 2.331 0.359) 3.481 2.446 ( 0.025 1.275 0.162) 1.286 2.465 ( 1.071 -0.031 0.034) 1.072 2.524 ( -2.014 -1.168 -0.825) 2.470 2.627 ( 1.435 2.589 -0.555) 3.012 2.666 ( 1.515 1.098 -1.403) 2.338 2.680 ( 1.647 0.840 -0.841) 2.031 2.772 ( -0.851 -0.752 -4.041) 4.198 3.186 ( 0.711 0.066 -2.100) 2.218 3.213 ( -0.636 -0.358 -2.486) 2.591 4.603 ( 0.092 -0.021 1.956) 1.958 4.616 ( -0.790 -0.417 2.500) 2.655 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -2.089 0.901 1.347) 2.644 0.570 ( 2.089 0.901 1.347) 2.644 0.650 ( -5.966 -3.042 1.944) 6.973 0.650 ( 5.966 -3.042 1.944) 6.973 0.703 ( -2.655 -0.349 0.688) 2.765 0.703 ( 2.655 -0.349 0.688) 2.765 0.770 ( -1.091 -0.255 0.264) 1.152 0.770 ( 1.091 -0.255 0.264) 1.152 0.877 ( -1.316 1.099 -1.232) 2.111 0.877 ( 1.316 1.099 -1.232) 2.111 0.897 ( -0.437 1.019 -0.160) 1.121 0.897 ( 0.437 1.019 -0.160) 1.121 0.959 ( -1.678 -0.102 -2.508) 3.019 0.959 ( 1.678 -0.102 -2.508) 3.019 1.020 ( -1.031 -0.110 -0.530) 1.165 1.020 ( 1.031 -0.110 -0.530) 1.165 1.097 ( -0.715 0.395 -0.684) 1.066 1.097 ( 0.715 0.395 -0.684) 1.066 1.148 ( -4.216 -0.785 2.504) 4.966 1.148 ( 4.216 -0.785 2.504) 4.966 1.174 ( -1.683 -1.340 0.104) 2.154 1.174 ( 1.683 -1.340 0.104) 2.154 1.279 ( -2.749 2.369 2.467) 4.387 1.279 ( 2.749 2.369 2.467) 4.387 1.338 ( -1.515 0.549 3.495) 3.849 1.338 ( 1.515 0.549 3.495) 3.849 1.395 ( -1.004 -1.422 0.987) 2.001 1.395 ( 1.004 -1.422 0.987) 2.001 1.569 ( -1.026 -2.107 -1.164) 2.617 1.569 ( 1.026 -2.107 -1.164) 2.617 1.683 ( -1.748 -1.019 -0.076) 2.025 1.683 ( 1.748 -1.019 -0.076) 2.025 1.731 ( -1.866 3.038 -1.804) 3.996 1.731 ( 1.866 3.038 -1.804) 3.996 1.760 ( -0.733 -1.159 -0.077) 1.373 1.760 ( 0.733 -1.159 -0.077) 1.373 1.819 ( -1.372 0.498 2.599) 2.980 1.819 ( 1.372 0.498 2.599) 2.980 1.887 ( -2.093 -0.070 -2.445) 3.219 1.887 ( 2.093 -0.070 -2.445) 3.219 1.942 ( -1.040 -0.022 -0.543) 1.173 1.942 ( 1.040 -0.022 -0.543) 1.173 1.978 ( -0.818 -1.669 0.581) 1.947 1.978 ( 0.818 -1.669 0.581) 1.947 2.006 ( -0.634 -0.019 1.283) 1.431 2.006 ( 0.634 -0.019 1.283) 1.431 2.045 ( -0.637 0.455 0.434) 0.895 2.045 ( 0.637 0.455 0.434) 0.895 2.108 ( -1.730 1.186 -0.186) 2.106 2.108 ( 1.730 1.186 -0.186) 2.106 2.163 ( -3.527 -2.581 -1.098) 4.507 2.163 ( 3.527 -2.581 -1.098) 4.507 2.262 ( -2.027 -0.716 0.749) 2.276 2.262 ( 2.027 -0.716 0.749) 2.276 2.428 ( -1.858 2.420 0.453) 3.085 2.428 ( 1.858 2.420 0.453) 3.085 2.490 ( -1.590 -0.998 -0.699) 2.003 2.490 ( 1.590 -0.998 -0.699) 2.003 2.653 ( -1.253 1.982 -0.894) 2.510 2.653 ( 1.253 1.982 -0.894) 2.510 2.738 ( -2.748 -0.075 -2.401) 3.649 2.738 ( 2.748 -0.075 -2.401) 3.649 3.200 ( -0.755 -0.248 -2.345) 2.476 3.200 ( 0.755 -0.248 -2.345) 2.476 4.607 ( -0.292 -0.115 2.053) 2.077 4.607 ( 0.292 -0.115 2.053) 2.077 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 2.680 2.680 2.919) 4.784 0.555 ( 3.243 3.243 2.307) 5.134 0.597 ( 0.922 0.922 0.005) 1.304 0.663 ( -3.075 -3.075 0.539) 4.382 0.710 ( -1.419 -1.419 2.125) 2.923 0.713 ( -2.174 -2.174 -0.009) 3.074 0.768 ( -0.016 -0.016 0.329) 0.330 0.788 ( -0.066 -0.066 0.925) 0.929 0.866 ( 0.591 0.591 -2.367) 2.510 0.897 ( 1.777 1.777 -0.880) 2.663 0.907 ( -0.176 -0.176 -2.425) 2.438 0.932 ( 0.837 0.837 0.892) 1.482 0.938 ( -0.840 -0.840 0.530) 1.301 0.960 ( 3.226 3.226 -1.519) 4.808 1.001 ( -1.120 -1.120 -0.235) 1.602 1.016 ( -0.508 -0.508 -2.206) 2.320 1.089 ( -0.086 -0.086 1.929) 1.933 1.092 ( -0.126 -0.126 0.328) 0.373 1.121 ( -0.512 -0.512 -0.366) 0.811 1.146 ( -0.081 -0.081 -0.073) 0.136 1.176 ( -1.973 -1.973 -0.710) 2.880 1.190 ( -2.687 -2.687 -1.140) 3.968 1.280 ( 3.642 3.642 2.159) 5.585 1.307 ( 1.028 1.028 1.379) 2.004 1.342 ( 0.546 0.546 1.768) 1.929 1.368 ( -0.438 -0.438 3.301) 3.358 1.380 ( -0.028 -0.028 2.332) 2.333 1.392 ( -1.884 -1.884 1.387) 3.003 1.543 ( -0.802 -0.802 -0.946) 1.477 1.566 ( -1.267 -1.267 0.809) 1.966 1.651 ( 0.152 0.152 0.286) 0.358 1.692 ( -1.555 -1.555 0.027) 2.200 1.734 ( 0.428 0.428 -1.767) 1.867 1.745 ( -0.999 -0.999 -0.171) 1.424 1.751 ( 0.367 0.367 -0.019) 0.519 1.792 ( 0.119 0.119 -3.085) 3.090 1.802 ( -0.101 -0.101 2.390) 2.395 1.854 ( -0.271 -0.271 0.568) 0.685 1.874 ( 0.958 0.958 -1.412) 1.957 1.905 ( -0.313 -0.313 1.869) 1.921 1.926 ( 0.958 0.958 0.005) 1.354 1.938 ( -0.926 -0.926 0.128) 1.316 1.948 ( -0.676 -0.676 -1.454) 1.741 1.980 ( -0.263 -0.263 0.540) 0.656 2.003 ( 0.174 0.174 0.221) 0.331 2.012 ( -0.098 -0.098 0.233) 0.271 2.038 ( 1.227 1.227 -0.168) 1.744 2.068 ( 0.373 0.373 -0.154) 0.549 2.079 ( 1.044 1.044 2.523) 2.923 2.104 ( 0.070 0.070 -0.724) 0.731 2.104 ( -1.009 -1.009 2.049) 2.497 2.177 ( -2.865 -2.865 0.700) 4.112 2.232 ( 1.189 1.189 -0.267) 1.703 2.310 ( -0.448 -0.448 -3.637) 3.692 2.432 ( 2.370 2.370 0.099) 3.353 2.436 ( -0.926 -0.926 1.036) 1.670 2.475 ( 0.352 0.352 0.450) 0.672 2.485 ( -2.480 -2.480 -0.564) 3.552 2.684 ( 1.485 1.485 -0.615) 2.189 2.693 ( 2.888 2.888 -1.956) 4.528 2.696 ( 0.668 0.668 -0.908) 1.310 2.761 ( -0.440 -0.440 -3.186) 3.246 3.189 ( 0.214 0.214 -2.106) 2.128 3.204 ( -0.546 -0.546 -2.338) 2.462 4.603 ( 0.017 0.017 1.838) 1.838 4.609 ( -0.325 -0.325 2.095) 2.145 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -3.937 -1.510 1.336) 4.423 0.572 ( 3.937 -1.510 1.336) 4.423 0.602 ( -1.497 -1.109 1.189) 2.209 0.602 ( 1.497 -1.109 1.189) 2.209 0.698 ( -0.664 0.115 0.824) 1.065 0.698 ( 0.664 0.115 0.824) 1.065 0.777 ( -0.879 0.923 0.633) 1.424 0.777 ( 0.879 0.923 0.633) 1.424 0.888 ( -1.472 0.145 -1.909) 2.415 0.888 ( 1.472 0.145 -1.909) 2.415 0.924 ( -0.684 1.537 -0.325) 1.714 0.924 ( 0.684 1.537 -0.325) 1.714 0.960 ( -1.349 0.053 -1.018) 1.691 0.960 ( 1.349 0.053 -1.018) 1.691 1.004 ( -0.772 -1.480 -2.157) 2.727 1.004 ( 0.772 -1.480 -2.157) 2.727 1.102 ( -0.968 -0.338 -0.234) 1.052 1.102 ( 0.968 -0.338 -0.234) 1.052 1.130 ( -3.321 -0.571 0.147) 3.373 1.130 ( 3.321 -0.571 0.147) 3.373 1.151 ( -0.786 -0.792 -0.397) 1.184 1.151 ( 0.786 -0.792 -0.397) 1.184 1.323 ( -0.236 1.496 1.826) 2.373 1.323 ( 0.236 1.496 1.826) 2.373 1.354 ( -1.010 0.706 2.382) 2.682 1.354 ( 1.010 0.706 2.382) 2.682 1.374 ( -0.601 -0.033 2.116) 2.200 1.374 ( 0.601 -0.033 2.116) 2.200 1.543 ( -0.905 -0.648 0.688) 1.308 1.543 ( 0.905 -0.648 0.688) 1.308 1.665 ( -1.211 -0.781 0.324) 1.477 1.665 ( 1.211 -0.781 0.324) 1.477 1.726 ( -0.260 -1.832 -0.778) 2.008 1.726 ( 0.260 -1.832 -0.778) 2.008 1.782 ( -1.399 1.408 -2.017) 2.830 1.782 ( 1.399 1.408 -2.017) 2.830 1.826 ( -1.571 1.216 2.183) 2.952 1.826 ( 1.571 1.216 2.183) 2.952 1.899 ( -1.788 1.223 -1.312) 2.533 1.899 ( 1.788 1.223 -1.312) 2.533 1.925 ( -1.343 -1.599 1.189) 2.403 1.925 ( 1.343 -1.599 1.189) 2.403 1.963 ( -1.388 -0.637 -0.254) 1.548 1.963 ( 1.388 -0.637 -0.254) 1.548 2.006 ( -0.194 -0.111 0.764) 0.796 2.006 ( 0.194 -0.111 0.764) 0.796 2.060 ( -0.951 1.000 -0.251) 1.403 2.060 ( 0.951 1.000 -0.251) 1.403 2.099 ( -0.284 -1.432 0.903) 1.717 2.099 ( 0.284 -1.432 0.903) 1.717 2.122 ( -2.925 -1.636 1.742) 3.777 2.122 ( 2.925 -1.636 1.742) 3.777 2.273 ( -2.750 1.553 -2.670) 4.136 2.273 ( 2.750 1.553 -2.670) 4.136 2.444 ( -1.629 -2.860 0.362) 3.312 2.444 ( 1.629 -2.860 0.362) 3.312 2.467 ( -1.211 1.216 0.155) 1.724 2.467 ( 1.211 1.216 0.155) 1.724 2.697 ( -0.348 1.907 -0.896) 2.136 2.697 ( 0.348 1.907 -0.896) 2.136 2.744 ( -1.798 0.768 -2.370) 3.073 2.744 ( 1.798 0.768 -2.370) 3.073 3.195 ( -0.449 -0.274 -2.184) 2.247 3.195 ( 0.449 -0.274 -2.184) 2.247 4.604 ( -0.134 -0.096 1.847) 1.855 4.604 ( 0.134 -0.096 1.847) 1.855 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 0.000 1.843) 1.843 0.549 ( 0.000 0.000 1.843) 1.843 0.596 ( 0.000 0.000 0.312) 0.312 0.596 ( 0.000 0.000 0.312) 0.312 0.702 ( 0.000 0.000 1.140) 1.140 0.702 ( 0.000 0.000 1.140) 1.140 0.791 ( 0.000 0.000 0.453) 0.453 0.791 ( 0.000 0.000 0.453) 0.453 0.886 ( 0.000 0.000 -1.791) 1.791 0.886 ( 0.000 0.000 -1.791) 1.791 0.940 ( 0.000 0.000 -0.738) 0.738 0.940 ( 0.000 0.000 -0.738) 0.738 0.966 ( 0.000 0.000 1.110) 1.110 0.966 ( 0.000 0.000 1.110) 1.110 0.980 ( 0.000 0.000 -4.261) 4.261 0.980 ( 0.000 0.000 -4.261) 4.261 1.091 ( -0.000 -0.000 -0.107) 0.107 1.091 ( 0.000 0.000 -0.107) 0.107 1.131 ( 0.000 0.000 -0.559) 0.559 1.131 ( 0.000 0.000 -0.559) 0.559 1.143 ( 0.000 0.000 -1.087) 1.087 1.143 ( 0.000 0.000 -1.087) 1.087 1.336 ( 0.000 0.000 2.639) 2.639 1.336 ( 0.000 0.000 2.639) 2.639 1.351 ( 0.000 0.000 1.359) 1.359 1.351 ( 0.000 0.000 1.359) 1.359 1.387 ( 0.000 0.000 1.564) 1.564 1.387 ( 0.000 0.000 1.564) 1.564 1.539 ( 0.000 0.000 2.080) 2.080 1.539 ( 0.000 0.000 2.080) 2.080 1.657 ( 0.000 0.000 0.541) 0.541 1.657 ( 0.000 0.000 0.541) 0.541 1.705 ( 0.000 0.000 -0.546) 0.546 1.705 ( 0.000 0.000 -0.546) 0.546 1.794 ( 0.000 0.000 -2.763) 2.763 1.794 ( 0.000 0.000 -2.763) 2.763 1.849 ( 0.000 0.000 1.120) 1.120 1.849 ( 0.000 0.000 1.120) 1.120 1.898 ( 0.000 0.000 3.017) 3.017 1.898 ( 0.000 0.000 3.017) 3.017 1.933 ( -0.000 -0.000 -2.477) 2.477 1.933 ( 0.000 0.000 -2.477) 2.477 1.936 ( 0.000 0.000 0.756) 0.756 1.936 ( 0.000 0.000 0.756) 0.756 2.005 ( 0.000 0.000 0.370) 0.370 2.005 ( 0.000 0.000 0.370) 0.370 2.076 ( -0.000 -0.000 -0.205) 0.205 2.076 ( 0.000 0.000 -0.205) 0.205 2.081 ( -0.000 -0.000 0.535) 0.535 2.081 ( 0.000 0.000 0.535) 0.535 2.103 ( 0.000 0.000 3.504) 3.504 2.103 ( 0.000 0.000 3.504) 3.504 2.294 ( -0.000 -0.000 -5.041) 5.041 2.294 ( 0.000 0.000 -5.041) 5.041 2.409 ( 0.000 0.000 2.086) 2.086 2.409 ( 0.000 0.000 2.086) 2.086 2.479 ( 0.000 0.000 -0.041) 0.041 2.479 ( 0.000 0.000 -0.041) 0.041 2.713 ( 0.000 0.000 -0.842) 0.842 2.713 ( 0.000 0.000 -0.842) 0.842 2.756 ( 0.000 0.000 -2.408) 2.408 2.756 ( 0.000 0.000 -2.408) 2.408 3.192 ( 0.000 0.000 -2.103) 2.103 3.192 ( 0.000 0.000 -2.103) 2.103 4.603 ( 0.000 0.000 1.751) 1.751 4.603 ( 0.000 0.000 1.751) 1.751 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 0.000 7.776) 7.776 0.471 ( 0.000 0.000 7.776) 7.776 0.562 ( 0.000 0.000 -0.910) 0.910 0.562 ( 0.000 -0.000 -0.910) 0.910 0.757 ( 0.000 0.000 14.915) 14.915 0.764 ( -0.000 0.000 1.272) 1.272 0.764 ( 0.000 0.000 1.272) 1.272 0.825 ( 0.000 0.000 -4.042) 4.042 0.825 ( 0.000 0.000 -4.042) 4.042 0.874 ( -0.000 0.000 1.139) 1.139 0.881 ( 0.000 0.000 0.329) 0.329 0.999 ( -0.000 -0.000 -7.632) 7.632 1.004 ( -0.000 -0.000 2.234) 2.234 1.004 ( -0.000 0.000 2.234) 2.234 1.052 ( 0.000 0.000 -1.857) 1.857 1.052 ( -0.000 0.000 -1.857) 1.857 1.069 ( 0.000 -0.000 2.384) 2.384 1.119 ( -0.000 -0.000 5.106) 5.106 1.126 ( -0.000 -0.000 -2.536) 2.536 1.208 ( -0.000 0.000 -2.463) 2.463 1.229 ( 0.000 0.000 0.671) 0.671 1.263 ( 0.000 0.000 -3.403) 3.403 1.266 ( 0.000 -0.000 4.890) 4.890 1.343 ( -0.000 -0.000 2.982) 2.982 1.343 ( 0.000 -0.000 2.982) 2.982 1.355 ( 0.000 0.000 -3.558) 3.558 1.402 ( -0.000 -0.000 -2.418) 2.418 1.402 ( 0.000 0.000 -2.418) 2.418 1.560 ( -0.000 -0.000 1.498) 1.498 1.606 ( -0.000 0.000 -3.346) 3.346 1.659 ( 0.000 0.000 1.644) 1.644 1.659 ( 0.000 0.000 1.644) 1.644 1.688 ( 0.000 0.000 -0.917) 0.917 1.688 ( -0.000 0.000 -0.917) 0.917 1.835 ( -0.000 -0.000 1.072) 1.072 1.835 ( -0.000 -0.000 1.072) 1.072 1.881 ( 0.000 0.000 1.876) 1.876 1.886 ( 0.000 0.000 -3.546) 3.546 1.886 ( -0.000 0.000 -3.546) 3.546 1.925 ( 0.000 0.000 1.579) 1.579 1.925 ( 0.000 -0.000 1.579) 1.579 1.925 ( -0.000 -0.000 -2.262) 2.262 1.958 ( 0.000 0.000 -1.514) 1.514 1.958 ( -0.000 0.000 -1.514) 1.514 1.966 ( -0.000 0.000 1.461) 1.461 1.984 ( 0.000 0.000 1.106) 1.106 1.993 ( 0.000 0.000 -0.930) 0.930 2.006 ( 0.000 0.000 -0.988) 0.988 2.059 ( 0.000 0.000 7.086) 7.086 2.131 ( 0.000 0.000 7.833) 7.833 2.212 ( 0.000 0.000 -6.804) 6.804 2.240 ( -0.000 -0.000 2.413) 2.413 2.240 ( 0.000 -0.000 2.413) 2.413 2.286 ( -0.000 -0.000 -1.923) 1.923 2.286 ( 0.000 0.000 -1.923) 1.923 2.303 ( 0.000 0.000 -7.961) 7.961 2.502 ( 0.000 -0.000 4.457) 4.457 2.583 ( 0.000 -0.000 2.728) 2.728 2.583 ( 0.000 0.000 2.728) 2.728 2.585 ( -0.000 -0.000 -3.321) 3.321 2.638 ( 0.000 0.000 -2.446) 2.446 2.638 ( 0.000 0.000 -2.446) 2.446 3.144 ( 0.000 0.000 0.196) 0.196 3.176 ( -0.000 -0.000 -2.585) 2.585 4.653 ( 0.000 0.000 2.374) 2.374 4.693 ( 0.000 0.000 -1.378) 1.378 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 2.096 0.000 8.722) 8.971 0.513 ( 4.072 0.000 6.533) 7.699 0.584 ( 2.230 0.000 0.118) 2.233 0.595 ( 3.357 0.000 -0.936) 3.484 0.702 ( -1.529 0.000 2.624) 3.037 0.774 ( -0.368 0.000 0.178) 0.409 0.791 ( -1.924 0.000 -4.543) 4.934 0.829 ( 0.691 0.000 -1.506) 1.657 0.849 ( -0.063 0.000 1.488) 1.489 0.863 ( -2.208 0.000 -0.047) 2.209 0.876 ( 3.698 0.000 4.173) 5.576 0.944 ( -2.549 0.000 -0.939) 2.716 0.988 ( -1.912 0.000 3.215) 3.741 1.016 ( -0.312 0.000 0.614) 0.689 1.032 ( -0.475 0.000 -0.305) 0.565 1.064 ( -0.529 0.000 2.343) 2.402 1.074 ( -0.055 0.000 -3.390) 3.390 1.118 ( -0.522 0.000 -2.240) 2.300 1.157 ( 2.663 0.000 2.360) 3.558 1.203 ( -0.484 0.000 -2.093) 2.148 1.205 ( -2.095 0.000 1.648) 2.665 1.243 ( -1.747 0.000 4.665) 4.982 1.256 ( -0.003 0.000 -3.125) 3.125 1.320 ( -2.655 0.000 -1.719) 3.163 1.363 ( 1.189 0.000 1.719) 2.090 1.375 ( 2.057 0.000 1.915) 2.811 1.424 ( 1.946 0.000 -1.611) 2.526 1.425 ( 2.375 0.000 -2.120) 3.184 1.549 ( -0.993 0.000 1.037) 1.436 1.585 ( -1.473 0.000 -2.620) 3.006 1.672 ( 0.969 0.000 1.329) 1.645 1.677 ( 1.046 0.000 0.473) 1.148 1.687 ( -0.206 0.000 -0.513) 0.553 1.695 ( 0.604 0.000 -0.724) 0.943 1.815 ( -2.372 0.000 0.721) 2.479 1.839 ( -0.634 0.000 0.274) 0.690 1.849 ( -3.064 0.000 -1.134) 3.267 1.849 ( -2.178 0.000 0.916) 2.363 1.879 ( 0.020 0.000 -0.890) 0.890 1.894 ( -0.745 0.000 -2.361) 2.476 1.923 ( -1.272 0.000 -0.012) 1.272 1.923 ( 0.024 0.000 0.108) 0.111 1.970 ( 1.490 0.000 -0.522) 1.579 1.971 ( 0.154 0.000 -0.116) 0.193 1.974 ( 1.391 0.000 0.539) 1.491 2.000 ( -0.437 0.000 -1.242) 1.317 2.011 ( 2.920 0.000 0.215) 2.928 2.019 ( 1.824 0.000 -0.300) 1.848 2.065 ( 0.455 0.000 5.296) 5.315 2.122 ( -0.935 0.000 6.976) 7.038 2.181 ( -2.521 0.000 -4.972) 5.574 2.236 ( -1.045 0.000 -1.769) 2.054 2.250 ( 1.095 0.000 2.031) 2.308 2.287 ( 0.211 0.000 -1.253) 1.271 2.318 ( 2.939 0.000 -0.811) 3.049 2.337 ( 3.287 0.000 -4.416) 5.505 2.500 ( -0.719 0.000 3.508) 3.581 2.555 ( -1.908 0.000 -1.076) 2.191 2.600 ( 0.379 0.000 0.841) 0.923 2.602 ( 1.937 0.000 1.790) 2.638 2.641 ( 0.394 0.000 -1.779) 1.822 2.665 ( 2.350 0.000 -3.431) 4.159 3.146 ( 0.184 0.000 -0.069) 0.197 3.173 ( -0.348 0.000 -2.368) 2.393 4.650 ( -0.254 0.000 2.103) 2.118 4.679 ( -1.208 0.000 -0.493) 1.305 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 3.789 0.000 6.833) 7.813 0.599 ( 4.171 0.000 3.839) 5.668 0.636 ( 3.204 0.000 0.992) 3.354 0.670 ( 3.609 0.000 0.876) 3.713 0.704 ( 1.813 0.000 -1.658) 2.457 0.715 ( -2.094 0.000 -6.154) 6.500 0.790 ( -2.708 0.000 -0.256) 2.720 0.800 ( -3.079 0.000 -0.246) 3.089 0.826 ( 0.830 0.000 0.872) 1.204 0.849 ( 0.444 0.000 -0.905) 1.008 0.910 ( -1.533 0.000 0.508) 1.615 0.917 ( -0.435 0.000 -0.070) 0.441 0.956 ( -1.981 0.000 3.580) 4.091 0.997 ( -2.818 0.000 0.366) 2.842 1.032 ( -2.234 0.000 -1.429) 2.652 1.036 ( 0.448 0.000 -0.306) 0.543 1.054 ( -0.474 0.000 1.732) 1.796 1.100 ( -1.593 0.000 -1.664) 2.303 1.166 ( 0.319 0.000 1.577) 1.609 1.197 ( -0.196 0.000 -1.488) 1.500 1.212 ( -0.134 0.000 3.178) 3.181 1.237 ( 3.410 0.000 2.937) 4.501 1.257 ( -2.502 0.000 -0.797) 2.626 1.287 ( 1.564 0.000 -1.502) 2.168 1.392 ( 1.867 0.000 2.416) 3.053 1.401 ( 0.981 0.000 1.161) 1.520 1.449 ( 0.146 0.000 1.192) 1.201 1.458 ( 0.218 0.000 1.649) 1.664 1.534 ( -0.185 0.000 -1.965) 1.974 1.558 ( -1.494 0.000 -3.086) 3.429 1.665 ( -1.535 0.000 0.176) 1.545 1.679 ( -0.964 0.000 -1.064) 1.436 1.683 ( -0.222 0.000 0.642) 0.680 1.697 ( -0.762 0.000 -0.896) 1.177 1.785 ( -1.147 0.000 0.114) 1.152 1.798 ( 1.174 0.000 -1.152) 1.645 1.818 ( -1.140 0.000 1.249) 1.691 1.850 ( 0.137 0.000 -0.139) 0.196 1.878 ( -0.559 0.000 0.097) 0.568 1.887 ( 0.317 0.000 0.510) 0.600 1.915 ( 0.231 0.000 -0.482) 0.535 1.921 ( -0.204 0.000 1.348) 1.363 1.965 ( 0.323 0.000 -2.104) 2.129 1.985 ( -0.214 0.000 -2.033) 2.044 2.009 ( 1.735 0.000 1.050) 2.028 2.029 ( 2.593 0.000 0.222) 2.602 2.048 ( 1.157 0.000 0.311) 1.198 2.058 ( 2.024 0.000 -0.795) 2.175 2.073 ( 0.272 0.000 2.496) 2.510 2.101 ( -0.620 0.000 4.682) 4.723 2.130 ( -2.823 0.000 -2.293) 3.636 2.199 ( -2.746 0.000 -3.484) 4.436 2.280 ( 1.839 0.000 1.244) 2.220 2.297 ( 0.707 0.000 -0.161) 0.725 2.375 ( 2.849 0.000 0.618) 2.915 2.402 ( 3.260 0.000 -2.274) 3.975 2.472 ( -2.037 0.000 2.120) 2.940 2.510 ( -2.695 0.000 -1.385) 3.030 2.609 ( 0.683 0.000 0.541) 0.871 2.627 ( 0.237 0.000 -1.141) 1.165 2.664 ( 2.012 0.000 0.351) 2.042 2.698 ( 0.870 0.000 -2.975) 3.100 3.151 ( 0.312 0.000 -0.693) 0.760 3.165 ( -0.430 0.000 -1.924) 1.972 4.645 ( -0.145 0.000 1.578) 1.585 4.658 ( -0.927 0.000 0.573) 1.090 ======================= Grid point 101 (24/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -2.460 0.000 2.260) 3.341 0.608 ( 2.460 0.000 2.260) 3.341 0.693 ( -1.298 0.000 -0.508) 1.393 0.693 ( 1.298 0.000 -0.508) 1.393 0.736 ( -0.432 0.000 0.138) 0.454 0.736 ( 0.432 0.000 0.138) 0.454 0.749 ( -0.689 0.000 -0.638) 0.939 0.749 ( 0.689 0.000 -0.638) 0.939 0.852 ( -0.379 0.000 -0.405) 0.555 0.852 ( 0.379 0.000 -0.405) 0.555 0.895 ( -1.302 0.000 1.530) 2.009 0.895 ( 1.302 0.000 1.530) 2.009 0.932 ( -1.720 0.000 -1.380) 2.205 0.932 ( 1.720 0.000 -1.380) 2.205 1.027 ( -0.729 0.000 1.290) 1.482 1.027 ( 0.729 0.000 1.290) 1.482 1.068 ( -1.623 0.000 -1.506) 2.214 1.068 ( 1.623 0.000 -1.506) 2.214 1.190 ( -1.014 0.000 0.362) 1.077 1.190 ( 1.014 0.000 0.362) 1.077 1.214 ( -1.267 0.000 1.293) 1.810 1.214 ( 1.267 0.000 1.293) 1.810 1.300 ( -1.556 0.000 0.978) 1.838 1.300 ( 1.556 0.000 0.978) 1.838 1.422 ( -1.047 0.000 0.687) 1.252 1.422 ( 1.047 0.000 0.687) 1.252 1.435 ( -1.410 0.000 5.202) 5.390 1.435 ( 1.410 0.000 5.202) 5.390 1.539 ( -0.475 0.000 -4.025) 4.053 1.539 ( 0.475 0.000 -4.025) 4.053 1.654 ( -0.826 0.000 -0.704) 1.085 1.654 ( 0.826 0.000 -0.704) 1.085 1.684 ( -0.382 0.000 -0.862) 0.943 1.684 ( 0.382 0.000 -0.862) 0.943 1.793 ( -1.126 0.000 1.609) 1.964 1.793 ( 1.126 0.000 1.609) 1.964 1.836 ( -1.657 0.000 -2.151) 2.715 1.836 ( 1.657 0.000 -2.151) 2.715 1.881 ( -0.662 0.000 2.816) 2.893 1.881 ( 0.662 0.000 2.816) 2.893 1.920 ( -0.098 0.000 -0.122) 0.156 1.920 ( 0.098 0.000 -0.122) 0.156 1.976 ( -0.647 0.000 -3.035) 3.103 1.976 ( 0.647 0.000 -3.035) 3.103 2.043 ( -1.424 0.000 2.525) 2.899 2.043 ( 1.424 0.000 2.525) 2.899 2.060 ( -0.349 0.000 1.027) 1.085 2.060 ( 0.349 0.000 1.027) 1.085 2.086 ( -1.725 0.000 0.161) 1.733 2.086 ( 1.725 0.000 0.161) 1.733 2.141 ( -3.404 0.000 -2.692) 4.340 2.141 ( 3.404 0.000 -2.692) 4.340 2.303 ( -0.356 0.000 0.566) 0.668 2.303 ( 0.356 0.000 0.566) 0.668 2.422 ( -2.118 0.000 1.302) 2.486 2.422 ( 2.118 0.000 1.302) 2.486 2.463 ( -2.251 0.000 -1.429) 2.667 2.463 ( 2.251 0.000 -1.429) 2.667 2.622 ( -0.573 0.000 -0.590) 0.822 2.622 ( 0.573 0.000 -0.590) 0.822 2.695 ( -1.079 0.000 -1.210) 1.621 2.695 ( 1.079 0.000 -1.210) 1.621 3.158 ( -0.392 0.000 -1.367) 1.422 3.158 ( 0.392 0.000 -1.367) 1.422 4.646 ( -0.296 0.000 1.117) 1.155 4.646 ( 0.296 0.000 1.117) 1.155 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.816 1.816 6.056) 6.578 0.526 ( 2.463 2.463 8.052) 8.773 0.582 ( 0.808 0.808 0.721) 1.351 0.639 ( 3.320 3.320 -0.495) 4.721 0.717 ( 1.163 1.163 -0.062) 1.646 0.767 ( -1.419 -1.419 -2.882) 3.512 0.787 ( 0.284 0.284 -1.607) 1.657 0.823 ( -1.030 -1.030 -0.923) 1.724 0.842 ( -1.749 -1.749 0.634) 2.553 0.855 ( 0.119 0.119 -0.926) 0.941 0.883 ( 0.322 0.322 1.724) 1.784 0.915 ( -2.312 -2.312 -1.228) 3.492 0.985 ( -0.223 -0.223 5.236) 5.245 1.011 ( -0.560 -0.560 0.578) 0.981 1.017 ( -0.439 -0.439 0.355) 0.714 1.036 ( -1.822 -1.822 1.187) 2.837 1.108 ( -0.634 -0.634 -1.675) 1.900 1.113 ( 1.091 1.091 -1.556) 2.191 1.167 ( 0.417 0.417 0.850) 1.035 1.193 ( -1.055 -1.055 -1.625) 2.206 1.203 ( 0.309 0.309 2.436) 2.475 1.219 ( -1.824 -1.824 3.424) 4.287 1.265 ( 1.155 1.155 -1.650) 2.322 1.294 ( -2.332 -2.332 -1.757) 3.736 1.365 ( 0.698 0.698 2.516) 2.703 1.387 ( 0.766 0.766 0.880) 1.396 1.439 ( 1.340 1.340 -1.173) 2.228 1.444 ( 1.098 1.098 -1.175) 1.948 1.548 ( -0.169 -0.169 1.025) 1.052 1.577 ( -0.544 -0.544 -1.747) 1.909 1.670 ( -0.720 -0.720 0.222) 1.042 1.670 ( -0.505 -0.505 0.302) 0.776 1.690 ( 0.478 0.478 0.084) 0.681 1.702 ( 0.617 0.617 -1.507) 1.741 1.813 ( -1.959 -1.959 0.513) 2.817 1.819 ( 0.088 0.088 1.266) 1.272 1.835 ( -2.282 -2.282 -1.017) 3.384 1.859 ( -0.381 -0.381 -1.620) 1.707 1.870 ( -0.048 -0.048 -0.114) 0.133 1.877 ( -0.358 -0.358 -0.602) 0.787 1.921 ( 0.085 0.085 0.138) 0.183 1.935 ( 0.425 0.425 -1.400) 1.524 1.956 ( -0.258 -0.258 0.532) 0.645 1.973 ( 0.608 0.608 -0.689) 1.102 1.978 ( 0.786 0.786 0.273) 1.145 1.994 ( 0.058 0.058 -0.803) 0.807 2.038 ( 1.411 1.411 0.253) 2.011 2.040 ( 1.949 1.949 0.148) 2.760 2.070 ( 0.429 0.429 4.440) 4.481 2.114 ( -0.773 -0.773 6.337) 6.431 2.173 ( -1.332 -1.332 -3.669) 4.124 2.225 ( -1.021 -1.021 -2.160) 2.598 2.262 ( 0.476 0.476 0.181) 0.697 2.271 ( -0.869 -0.869 -0.491) 1.324 2.341 ( 2.323 2.323 -0.093) 3.286 2.366 ( 2.735 2.735 -3.318) 5.096 2.502 ( -0.234 -0.234 2.743) 2.763 2.544 ( -1.313 -1.313 -0.860) 2.046 2.607 ( 0.677 0.677 0.745) 1.213 2.617 ( 1.426 1.426 0.857) 2.190 2.648 ( 0.655 0.655 -1.377) 1.660 2.675 ( 1.149 1.149 -3.339) 3.713 3.147 ( 0.126 0.126 -0.272) 0.326 3.170 ( -0.292 -0.292 -2.207) 2.245 4.647 ( -0.232 -0.232 1.886) 1.914 4.669 ( -0.896 -0.896 0.015) 1.267 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 3.914 0.693 4.947) 6.346 0.585 ( 2.925 0.277 3.862) 4.852 0.613 ( 2.373 -1.112 1.404) 2.973 0.696 ( 1.699 1.216 1.070) 2.348 0.720 ( -2.265 0.558 -4.876) 5.405 0.736 ( -0.112 1.047 -1.879) 2.154 0.782 ( -1.729 0.027 0.819) 1.913 0.793 ( -2.288 -0.546 -0.026) 2.352 0.818 ( 1.666 -0.366 0.457) 1.766 0.855 ( -0.004 0.585 -1.482) 1.593 0.884 ( 0.509 -2.139 -0.841) 2.354 0.896 ( -0.306 -1.728 -0.389) 1.798 0.963 ( -2.442 0.468 1.925) 3.144 0.977 ( -3.037 -1.527 0.283) 3.411 1.012 ( 0.135 -1.009 -0.276) 1.055 1.024 ( -0.260 -1.424 0.909) 1.709 1.085 ( -1.455 1.960 -0.746) 2.552 1.108 ( -1.277 0.420 -0.111) 1.349 1.157 ( -0.335 -1.048 1.021) 1.501 1.176 ( -0.350 -2.292 0.290) 2.336 1.192 ( -0.892 -1.572 0.586) 1.900 1.216 ( -1.229 -2.443 -0.246) 2.746 1.276 ( 2.297 2.476 1.924) 3.887 1.304 ( 2.370 1.717 0.057) 2.927 1.386 ( 1.432 -0.284 2.226) 2.662 1.401 ( 0.777 0.153 0.976) 1.257 1.439 ( -0.732 -0.692 0.255) 1.039 1.458 ( -0.511 -0.848 1.853) 2.100 1.536 ( -0.977 -0.248 -0.257) 1.040 1.563 ( -1.376 0.563 -1.707) 2.264 1.663 ( 0.286 -0.012 -0.118) 0.309 1.666 ( 0.523 0.563 -0.807) 1.114 1.692 ( -0.254 0.290 -0.652) 0.758 1.714 ( 0.198 0.696 -1.485) 1.652 1.778 ( -1.203 -1.762 0.387) 2.168 1.789 ( -1.948 -2.050 0.659) 2.904 1.822 ( -0.712 2.415 -0.415) 2.552 1.838 ( 0.079 -0.098 -1.226) 1.232 1.867 ( 0.438 -0.400 1.039) 1.197 1.901 ( 1.340 0.020 -0.657) 1.493 1.915 ( -1.287 0.922 1.184) 1.977 1.938 ( 0.448 0.232 -0.533) 0.734 1.967 ( 0.496 0.289 -0.482) 0.750 1.980 ( 1.029 -1.113 -0.599) 1.629 2.005 ( 1.644 0.535 -0.650) 1.847 2.022 ( 2.057 0.197 0.862) 2.239 2.060 ( 0.704 0.854 0.786) 1.357 2.066 ( 0.883 0.319 0.580) 1.103 2.081 ( 0.168 0.876 1.961) 2.154 2.098 ( -0.078 -0.143 3.726) 3.730 2.135 ( -2.351 0.038 -2.116) 3.164 2.191 ( -2.712 -0.818 -3.060) 4.169 2.252 ( 0.352 -1.733 0.420) 1.817 2.282 ( 0.217 -2.406 -0.286) 2.432 2.393 ( 2.959 1.968 0.606) 3.605 2.420 ( 2.663 1.459 -1.951) 3.610 2.483 ( -1.541 0.725 1.310) 2.148 2.510 ( -2.099 -0.643 -0.666) 2.294 2.621 ( 0.789 1.489 0.248) 1.704 2.638 ( 0.279 1.376 -1.176) 1.832 2.669 ( 1.726 0.494 0.112) 1.798 2.697 ( 0.797 -0.047 -2.626) 2.745 3.151 ( 0.240 -0.004 -0.765) 0.802 3.163 ( -0.387 -0.205 -1.834) 1.885 4.643 ( -0.145 -0.210 1.460) 1.482 4.653 ( -0.737 -0.465 0.690) 1.112 ======================= Grid point 108 (27/30) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -0.491 0.502 2.572) 2.667 0.618 ( 0.491 0.502 2.572) 2.667 0.671 ( -3.722 -2.308 0.302) 4.390 0.671 ( 3.722 -2.308 0.302) 4.390 0.699 ( -1.337 -1.211 -1.606) 2.415 0.699 ( 1.337 -1.211 -1.606) 2.415 0.786 ( -0.385 1.600 1.422) 2.175 0.786 ( 0.385 1.600 1.422) 2.175 0.848 ( -1.111 -0.172 -1.274) 1.699 0.848 ( 1.111 -0.172 -1.274) 1.699 0.902 ( -1.678 0.588 0.268) 1.798 0.902 ( 1.678 0.588 0.268) 1.798 0.922 ( -2.143 -0.758 -0.849) 2.426 0.922 ( 2.143 -0.758 -0.849) 2.426 1.016 ( -0.362 -0.986 0.015) 1.050 1.016 ( 0.362 -0.986 0.015) 1.050 1.080 ( -1.066 0.893 -0.628) 1.526 1.080 ( 1.066 0.893 -0.628) 1.526 1.175 ( -0.839 -1.574 0.103) 1.787 1.175 ( 0.839 -1.574 0.103) 1.787 1.182 ( -0.966 -2.799 0.688) 3.039 1.182 ( 0.966 -2.799 0.688) 3.039 1.323 ( -1.050 2.089 1.354) 2.702 1.323 ( 1.050 2.089 1.354) 2.702 1.412 ( -1.051 -0.930 0.741) 1.587 1.412 ( 1.051 -0.930 0.741) 1.587 1.432 ( -1.284 -0.415 3.979) 4.201 1.432 ( 1.284 -0.415 3.979) 4.201 1.532 ( -1.105 0.051 -2.184) 2.448 1.532 ( 1.105 0.051 -2.184) 2.448 1.676 ( -0.541 0.792 -0.542) 1.102 1.676 ( 0.541 0.792 -0.542) 1.102 1.697 ( -1.501 1.638 -0.957) 2.419 1.697 ( 1.501 1.638 -0.957) 2.419 1.769 ( -0.468 -2.039 0.805) 2.241 1.769 ( 0.468 -2.039 0.805) 2.241 1.829 ( -0.953 -0.015 -1.657) 1.912 1.829 ( 0.953 -0.015 -1.657) 1.912 1.886 ( -1.414 0.534 2.169) 2.643 1.886 ( 1.414 0.534 2.169) 2.643 1.928 ( -1.084 0.447 -0.761) 1.398 1.928 ( 1.084 0.447 -0.761) 1.398 1.984 ( -0.601 0.148 -0.504) 0.798 1.984 ( 0.601 0.148 -0.504) 0.798 2.036 ( -1.003 -0.261 1.644) 1.944 2.036 ( 1.003 -0.261 1.644) 1.944 2.065 ( -0.360 0.203 1.465) 1.522 2.065 ( 0.360 0.203 1.465) 1.522 2.090 ( -1.580 0.537 -0.929) 1.910 2.090 ( 1.580 0.537 -0.929) 1.910 2.138 ( -2.661 -0.148 -1.613) 3.115 2.138 ( 2.661 -0.148 -1.613) 3.115 2.271 ( -1.249 -2.988 0.144) 3.241 2.271 ( 1.249 -2.988 0.144) 3.241 2.440 ( -1.631 1.437 0.619) 2.260 2.440 ( 1.631 1.437 0.619) 2.260 2.473 ( -1.567 0.358 -0.832) 1.810 2.473 ( 1.567 0.358 -0.832) 1.810 2.634 ( -0.519 1.587 -0.642) 1.789 2.634 ( 0.519 1.587 -0.642) 1.789 2.696 ( -0.901 0.125 -1.170) 1.483 2.696 ( 0.901 0.125 -1.170) 1.483 3.156 ( -0.344 -0.124 -1.335) 1.384 3.156 ( 0.344 -0.124 -1.335) 1.384 4.644 ( -0.234 -0.261 1.087) 1.142 4.644 ( 0.234 -0.261 1.087) 1.142 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.971 0.971 2.690) 3.020 0.598 ( 0.411 0.411 -0.119) 0.594 0.625 ( 1.339 1.339 3.987) 4.414 0.676 ( -3.138 -3.138 0.040) 4.438 0.712 ( -1.770 -1.770 -0.157) 2.508 0.728 ( -0.228 -0.228 -1.389) 1.426 0.784 ( 0.241 0.241 1.303) 1.347 0.803 ( 0.051 0.051 0.127) 0.146 0.831 ( 1.740 1.740 0.492) 2.509 0.862 ( -0.300 -0.300 -1.276) 1.345 0.866 ( 1.138 1.138 -1.684) 2.329 0.883 ( 0.975 0.975 -3.550) 3.809 0.950 ( -1.688 -1.688 0.584) 2.458 0.957 ( -1.354 -1.354 0.049) 1.915 0.998 ( -0.741 -0.741 -0.022) 1.048 0.999 ( -0.540 -0.540 -0.084) 0.769 1.100 ( -0.040 -0.040 0.497) 0.500 1.111 ( -0.865 -0.865 -0.366) 1.277 1.125 ( -1.536 -1.536 1.047) 2.412 1.140 ( -0.917 -0.917 -0.446) 1.371 1.162 ( -1.675 -1.675 -0.447) 2.410 1.166 ( -2.351 -2.351 -0.883) 3.440 1.334 ( 2.972 2.972 2.080) 4.689 1.342 ( 2.077 2.077 1.269) 3.200 1.389 ( 0.584 0.584 2.460) 2.595 1.407 ( 0.297 0.297 0.610) 0.740 1.417 ( -1.620 -1.620 0.941) 2.476 1.439 ( -0.818 -0.818 0.761) 1.385 1.527 ( -0.107 -0.107 0.975) 0.987 1.569 ( -0.549 -0.549 -1.131) 1.371 1.667 ( 0.626 0.626 1.101) 1.413 1.691 ( -0.317 -0.317 0.227) 0.503 1.692 ( 1.435 1.435 -1.687) 2.639 1.726 ( 0.510 0.510 -2.752) 2.845 1.743 ( -1.467 -1.467 0.152) 2.081 1.750 ( -1.657 -1.657 -0.351) 2.370 1.844 ( 0.590 0.590 1.516) 1.730 1.861 ( 1.299 1.299 0.031) 1.838 1.877 ( 0.276 0.276 0.951) 1.029 1.901 ( 1.184 1.184 -1.150) 2.031 1.929 ( -0.513 -0.513 -0.113) 0.734 1.939 ( 0.348 0.348 -0.284) 0.569 1.948 ( -0.246 -0.246 0.913) 0.977 1.972 ( -0.343 -0.343 -1.023) 1.132 2.027 ( 1.344 1.344 1.256) 2.278 2.039 ( 0.670 0.670 2.617) 2.783 2.071 ( 0.040 0.040 2.020) 2.021 2.072 ( 0.694 0.694 -1.246) 1.586 2.093 ( 0.062 0.062 3.529) 3.530 2.104 ( 1.061 1.061 -0.368) 1.545 2.123 ( -0.977 -0.977 -1.286) 1.887 2.169 ( -1.628 -1.628 -2.164) 3.160 2.222 ( -1.732 -1.732 -0.458) 2.492 2.231 ( -2.128 -2.128 -2.394) 3.846 2.434 ( 2.139 2.139 0.203) 3.031 2.443 ( 0.929 0.929 -0.448) 1.388 2.485 ( -1.537 -1.537 0.421) 2.214 2.486 ( -0.497 -0.497 0.400) 0.809 2.660 ( 1.963 1.963 -0.674) 2.856 2.667 ( 1.254 1.254 -0.965) 2.019 2.680 ( 0.763 0.763 -0.212) 1.100 2.699 ( 0.329 0.329 -2.155) 2.205 3.151 ( 0.060 0.060 -0.967) 0.971 3.158 ( -0.289 -0.289 -1.588) 1.639 4.639 ( -0.163 -0.163 1.221) 1.242 4.644 ( -0.426 -0.426 0.872) 1.060 ======================= Grid point 115 (29/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -2.589 -1.422 1.423) 3.279 0.606 ( 2.589 -1.422 1.423) 3.279 0.622 ( -2.127 -2.304 0.518) 3.178 0.622 ( 2.127 -2.304 0.518) 3.178 0.710 ( -1.207 1.615 0.019) 2.016 0.710 ( 1.207 1.615 0.019) 2.016 0.796 ( -0.668 -0.143 1.084) 1.281 0.796 ( 0.668 -0.143 1.084) 1.281 0.855 ( -0.769 0.772 -0.773) 1.335 0.855 ( 0.769 0.772 -0.773) 1.335 0.903 ( -1.304 -0.550 -2.401) 2.788 0.903 ( 1.304 -0.550 -2.401) 2.788 0.923 ( -0.854 0.789 -0.221) 1.183 0.923 ( 0.854 0.789 -0.221) 1.183 0.994 ( -0.305 -1.213 0.086) 1.254 0.994 ( 0.305 -1.213 0.086) 1.254 1.094 ( -0.251 0.480 -0.342) 0.640 1.094 ( 0.251 0.480 -0.342) 0.640 1.126 ( -1.315 -2.512 -0.211) 2.843 1.126 ( 1.315 -2.512 -0.211) 2.843 1.143 ( -0.488 -1.779 -0.319) 1.872 1.143 ( 0.488 -1.779 -0.319) 1.872 1.365 ( -0.320 2.136 1.494) 2.626 1.365 ( 0.320 2.136 1.494) 2.626 1.396 ( -0.412 -0.592 1.431) 1.602 1.396 ( 0.412 -0.592 1.431) 1.602 1.421 ( -1.156 -0.725 1.509) 2.035 1.421 ( 1.156 -0.725 1.509) 2.035 1.544 ( -1.684 0.802 -0.541) 1.943 1.544 ( 1.684 0.802 -0.541) 1.943 1.682 ( -0.747 0.032 1.280) 1.482 1.682 ( 0.747 0.032 1.280) 1.482 1.712 ( -0.871 -0.031 -0.702) 1.119 1.712 ( 0.871 -0.031 -0.702) 1.119 1.738 ( -0.154 -1.001 -1.584) 1.880 1.738 ( 0.154 -1.001 -1.584) 1.880 1.857 ( -0.899 2.559 0.397) 2.741 1.857 ( 0.899 2.559 0.397) 2.741 1.898 ( -1.951 0.794 1.346) 2.500 1.898 ( 1.951 0.794 1.346) 2.500 1.932 ( -1.225 0.037 -0.911) 1.527 1.932 ( 1.225 0.037 -0.911) 1.527 1.965 ( -0.700 -1.679 0.315) 1.846 1.965 ( 0.700 -1.679 0.315) 1.846 2.043 ( -0.032 0.194 2.721) 2.728 2.043 ( 0.032 0.194 2.721) 2.728 2.070 ( -0.578 0.853 1.133) 1.531 2.070 ( 0.578 0.853 1.133) 1.531 2.104 ( -0.938 0.545 -0.624) 1.251 2.104 ( 0.938 0.545 -0.624) 1.251 2.136 ( -1.752 -0.041 -1.116) 2.077 2.136 ( 1.752 -0.041 -1.116) 2.077 2.207 ( -0.418 -3.562 -2.195) 4.204 2.207 ( 0.418 -3.562 -2.195) 4.204 2.458 ( -0.656 -0.028 0.557) 0.861 2.458 ( 0.656 -0.028 0.557) 0.861 2.470 ( -1.000 0.158 0.115) 1.019 2.470 ( 1.000 0.158 0.115) 1.019 2.676 ( -0.214 2.233 -0.853) 2.400 2.676 ( 0.214 2.233 -0.853) 2.400 2.700 ( -0.681 0.244 -1.282) 1.472 2.700 ( 0.681 0.244 -1.282) 1.472 3.154 ( -0.203 -0.141 -1.264) 1.288 3.154 ( 0.203 -0.141 -1.264) 1.288 4.639 ( -0.112 -0.238 1.023) 1.056 4.639 ( 0.112 -0.238 1.023) 1.056 ======================= Grid point 125 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 0.000 1.432) 1.432 0.587 ( 0.000 0.000 1.432) 1.432 0.601 ( 0.000 0.000 -0.002) 0.002 0.601 ( 0.000 0.000 -0.002) 0.002 0.728 ( 0.000 0.000 1.019) 1.019 0.728 ( 0.000 0.000 1.019) 1.019 0.795 ( 0.000 0.000 -0.164) 0.164 0.795 ( 0.000 0.000 -0.164) 0.164 0.863 ( 0.000 0.000 0.098) 0.098 0.863 ( 0.000 0.000 0.098) 0.098 0.898 ( 0.000 0.000 -3.136) 3.136 0.898 ( 0.000 0.000 -3.136) 3.136 0.930 ( -0.000 -0.000 -0.084) 0.084 0.930 ( 0.000 0.000 -0.084) 0.084 0.982 ( 0.000 0.000 0.292) 0.292 0.982 ( 0.000 0.000 0.292) 0.292 1.091 ( 0.000 0.000 0.263) 0.263 1.091 ( 0.000 0.000 0.263) 0.263 1.108 ( -0.000 -0.000 -1.266) 1.266 1.108 ( 0.000 0.000 -1.266) 1.266 1.123 ( 0.000 0.000 -0.580) 0.580 1.123 ( 0.000 0.000 -0.580) 0.580 1.385 ( -0.000 -0.000 1.596) 1.596 1.385 ( 0.000 0.000 1.596) 1.596 1.401 ( 0.000 0.000 2.689) 2.689 1.401 ( 0.000 0.000 2.689) 2.689 1.406 ( -0.000 -0.000 -0.134) 0.134 1.406 ( 0.000 0.000 -0.134) 0.134 1.552 ( 0.000 0.000 -0.797) 0.797 1.552 ( 0.000 0.000 -0.797) 0.797 1.682 ( 0.000 0.000 1.822) 1.822 1.682 ( 0.000 0.000 1.822) 1.822 1.709 ( 0.000 0.000 0.618) 0.618 1.709 ( 0.000 0.000 0.618) 0.618 1.732 ( 0.000 0.000 -2.854) 2.854 1.732 ( 0.000 0.000 -2.854) 2.854 1.885 ( 0.000 0.000 1.858) 1.858 1.885 ( 0.000 0.000 1.858) 1.858 1.914 ( 0.000 0.000 0.518) 0.518 1.914 ( 0.000 0.000 0.518) 0.518 1.933 ( -0.000 -0.000 -0.323) 0.323 1.933 ( 0.000 0.000 -0.323) 0.323 1.942 ( 0.000 0.000 -0.289) 0.289 1.942 ( 0.000 0.000 -0.289) 0.289 2.040 ( 0.000 0.000 3.510) 3.510 2.040 ( 0.000 0.000 3.510) 3.510 2.091 ( -0.000 -0.000 0.254) 0.254 2.091 ( 0.000 0.000 0.254) 0.254 2.100 ( 0.000 0.000 2.523) 2.523 2.100 ( 0.000 0.000 2.523) 2.523 2.139 ( 0.000 0.000 -0.303) 0.303 2.139 ( 0.000 0.000 -0.303) 0.303 2.163 ( -0.000 -0.000 -6.641) 6.641 2.163 ( 0.000 0.000 -6.641) 6.641 2.453 ( 0.000 0.000 1.756) 1.756 2.453 ( 0.000 0.000 1.756) 1.756 2.475 ( 0.000 0.000 -0.474) 0.474 2.475 ( 0.000 0.000 -0.474) 0.474 2.695 ( 0.000 0.000 -0.523) 0.523 2.695 ( 0.000 0.000 -0.523) 0.523 2.706 ( 0.000 0.000 -1.760) 1.760 2.706 ( 0.000 0.000 -1.760) 1.760 3.152 ( 0.000 0.000 -1.224) 1.224 3.152 ( 0.000 0.000 -1.224) 1.224 4.636 ( 0.000 0.000 0.989) 0.989 4.636 ( 0.000 0.000 0.989) 0.989 =================== 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 3/11880 10.0 12.104 12.104 9.704 0.000 0.000 0.000 3/11880 20.0 2.616 2.616 2.232 0.000 0.000 0.000 3/11880 30.0 1.315 1.315 1.159 0.000 0.000 0.000 3/11880 40.0 0.877 0.877 0.788 0.000 0.000 0.000 3/11880 50.0 0.662 0.662 0.602 0.000 0.000 0.000 3/11880 60.0 0.534 0.534 0.490 0.000 0.000 0.000 3/11880 70.0 0.449 0.449 0.414 0.000 0.000 0.000 3/11880 80.0 0.388 0.388 0.359 0.000 0.000 0.000 3/11880 90.0 0.342 0.342 0.317 0.000 0.000 0.000 3/11880 100.0 0.306 0.306 0.285 0.000 0.000 0.000 3/11880 110.0 0.277 0.277 0.258 0.000 0.000 0.000 3/11880 120.0 0.253 0.253 0.236 0.000 0.000 0.000 3/11880 130.0 0.233 0.233 0.218 0.000 0.000 0.000 3/11880 140.0 0.216 0.216 0.202 0.000 0.000 0.000 3/11880 150.0 0.201 0.201 0.188 0.000 0.000 0.000 3/11880 160.0 0.188 0.188 0.176 0.000 0.000 0.000 3/11880 170.0 0.177 0.177 0.166 0.000 0.000 0.000 3/11880 180.0 0.167 0.167 0.157 0.000 0.000 0.000 3/11880 190.0 0.158 0.158 0.148 0.000 0.000 0.000 3/11880 200.0 0.150 0.150 0.141 0.000 0.000 0.000 3/11880 210.0 0.143 0.143 0.134 0.000 0.000 0.000 3/11880 220.0 0.136 0.136 0.128 0.000 0.000 0.000 3/11880 230.0 0.130 0.130 0.122 0.000 0.000 0.000 3/11880 240.0 0.125 0.125 0.117 0.000 0.000 0.000 3/11880 250.0 0.120 0.120 0.113 0.000 0.000 0.000 3/11880 260.0 0.115 0.115 0.108 0.000 0.000 0.000 3/11880 270.0 0.111 0.111 0.104 0.000 0.000 0.000 3/11880 280.0 0.107 0.107 0.101 0.000 0.000 0.000 3/11880 290.0 0.103 0.103 0.097 0.000 0.000 0.000 3/11880 300.0 0.100 0.100 0.094 0.000 0.000 0.000 3/11880 310.0 0.096 0.096 0.091 0.000 0.000 0.000 3/11880 320.0 0.093 0.093 0.088 0.000 0.000 0.000 3/11880 330.0 0.091 0.091 0.085 0.000 0.000 0.000 3/11880 340.0 0.088 0.088 0.083 0.000 0.000 0.000 3/11880 350.0 0.085 0.085 0.080 0.000 0.000 0.000 3/11880 360.0 0.083 0.083 0.078 0.000 0.000 0.000 3/11880 370.0 0.081 0.081 0.076 0.000 0.000 0.000 3/11880 380.0 0.079 0.079 0.074 0.000 0.000 0.000 3/11880 390.0 0.077 0.077 0.072 0.000 0.000 0.000 3/11880 400.0 0.075 0.075 0.070 0.000 0.000 0.000 3/11880 410.0 0.073 0.073 0.069 0.000 0.000 0.000 3/11880 420.0 0.071 0.071 0.067 0.000 0.000 0.000 3/11880 430.0 0.069 0.069 0.066 0.000 0.000 0.000 3/11880 440.0 0.068 0.068 0.064 0.000 0.000 0.000 3/11880 450.0 0.066 0.066 0.063 0.000 0.000 0.000 3/11880 460.0 0.065 0.065 0.061 0.000 0.000 0.000 3/11880 470.0 0.064 0.064 0.060 0.000 0.000 0.000 3/11880 480.0 0.062 0.062 0.059 0.000 0.000 0.000 3/11880 490.0 0.061 0.061 0.057 0.000 0.000 0.000 3/11880 500.0 0.060 0.060 0.056 0.000 0.000 0.000 3/11880 510.0 0.059 0.059 0.055 0.000 0.000 0.000 3/11880 520.0 0.057 0.057 0.054 0.000 0.000 0.000 3/11880 530.0 0.056 0.056 0.053 0.000 0.000 0.000 3/11880 540.0 0.055 0.055 0.052 0.000 0.000 0.000 3/11880 550.0 0.054 0.054 0.051 0.000 0.000 0.000 3/11880 560.0 0.053 0.053 0.050 0.000 0.000 0.000 3/11880 570.0 0.052 0.052 0.049 0.000 0.000 0.000 3/11880 580.0 0.051 0.051 0.049 0.000 0.000 0.000 3/11880 590.0 0.051 0.051 0.048 0.000 0.000 0.000 3/11880 600.0 0.050 0.050 0.047 0.000 0.000 0.000 3/11880 610.0 0.049 0.049 0.046 0.000 0.000 0.000 3/11880 620.0 0.048 0.048 0.045 0.000 0.000 0.000 3/11880 630.0 0.047 0.047 0.045 0.000 0.000 0.000 3/11880 640.0 0.047 0.047 0.044 0.000 0.000 0.000 3/11880 650.0 0.046 0.046 0.043 0.000 0.000 0.000 3/11880 660.0 0.045 0.045 0.043 0.000 0.000 0.000 3/11880 670.0 0.045 0.045 0.042 0.000 0.000 0.000 3/11880 680.0 0.044 0.044 0.041 0.000 0.000 0.000 3/11880 690.0 0.043 0.043 0.041 0.000 0.000 0.000 3/11880 700.0 0.043 0.043 0.040 0.000 0.000 0.000 3/11880 710.0 0.042 0.042 0.040 0.000 0.000 0.000 3/11880 720.0 0.041 0.041 0.039 0.000 0.000 0.000 3/11880 730.0 0.041 0.041 0.039 0.000 0.000 0.000 3/11880 740.0 0.040 0.040 0.038 0.000 0.000 0.000 3/11880 750.0 0.040 0.040 0.038 0.000 0.000 0.000 3/11880 760.0 0.039 0.039 0.037 0.000 0.000 0.000 3/11880 770.0 0.039 0.039 0.037 0.000 0.000 0.000 3/11880 780.0 0.038 0.038 0.036 0.000 0.000 0.000 3/11880 790.0 0.038 0.038 0.036 0.000 0.000 0.000 3/11880 800.0 0.037 0.037 0.035 0.000 0.000 0.000 3/11880 810.0 0.037 0.037 0.035 0.000 0.000 0.000 3/11880 820.0 0.036 0.036 0.034 0.000 0.000 0.000 3/11880 830.0 0.036 0.036 0.034 0.000 0.000 0.000 3/11880 840.0 0.036 0.036 0.034 0.000 0.000 0.000 3/11880 850.0 0.035 0.035 0.033 0.000 0.000 0.000 3/11880 860.0 0.035 0.035 0.033 0.000 0.000 0.000 3/11880 870.0 0.034 0.034 0.032 0.000 0.000 0.000 3/11880 880.0 0.034 0.034 0.032 0.000 0.000 0.000 3/11880 890.0 0.034 0.034 0.032 0.000 0.000 0.000 3/11880 900.0 0.033 0.033 0.031 0.000 0.000 0.000 3/11880 910.0 0.033 0.033 0.031 0.000 0.000 0.000 3/11880 920.0 0.032 0.032 0.031 0.000 0.000 0.000 3/11880 930.0 0.032 0.032 0.030 0.000 0.000 0.000 3/11880 940.0 0.032 0.032 0.030 0.000 0.000 0.000 3/11880 950.0 0.031 0.031 0.030 0.000 0.000 0.000 3/11880 960.0 0.031 0.031 0.029 0.000 0.000 0.000 3/11880 970.0 0.031 0.031 0.029 0.000 0.000 0.000 3/11880 980.0 0.030 0.030 0.029 0.000 0.000 0.000 3/11880 990.0 0.030 0.030 0.028 0.000 0.000 0.000 3/11880 1000.0 0.030 0.030 0.028 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:55:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|