----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:02:18]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.573882100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.573882100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.573882100000000 Atomic positions (fractional): *1 S 0.38633733751674 0.11366266248326 0.88633733751674 32.065 2 S 0.11366266248326 0.88633733751674 0.38633733751674 32.065 3 S 0.88633733751674 0.38633733751674 0.11366266248326 32.065 4 S 0.61366266248326 0.61366266248326 0.61366266248326 32.065 5 S 0.38633733751674 0.38633733751674 0.38633733751674 32.065 6 S 0.11366266248326 0.61366266248326 0.88633733751674 32.065 7 S 0.88633733751674 0.11366266248326 0.61366266248326 32.065 8 S 0.61366266248326 0.88633733751674 0.11366266248326 32.065 *9 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 10 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 11 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 12 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.573882100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.573882100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.573882100000000 Atomic positions (fractional): *1 S 0.38633733751674 0.11366266248326 0.88633733751674 32.065 > 1 2 S 0.11366266248326 0.88633733751674 0.38633733751674 32.065 > 2 3 S 0.88633733751674 0.38633733751674 0.11366266248326 32.065 > 3 4 S 0.61366266248326 0.61366266248326 0.61366266248326 32.065 > 4 5 S 0.38633733751674 0.38633733751674 0.38633733751674 32.065 > 5 6 S 0.11366266248326 0.61366266248326 0.88633733751674 32.065 > 6 7 S 0.88633733751674 0.11366266248326 0.61366266248326 32.065 > 7 8 S 0.61366266248326 0.88633733751674 0.11366266248326 32.065 > 8 *9 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 9 10 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 10 11 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 11 12 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.147764199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.147764199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.147764199999999 Atomic positions (fractional): *1 S 0.19316866875837 0.05683133124163 0.44316866875837 32.065 > 1 2 S 0.69316866875837 0.05683133124163 0.44316866875837 32.065 > 1 3 S 0.19316866875837 0.55683133124163 0.44316866875837 32.065 > 1 4 S 0.69316866875837 0.55683133124163 0.44316866875837 32.065 > 1 5 S 0.19316866875837 0.05683133124163 0.94316866875837 32.065 > 1 6 S 0.69316866875837 0.05683133124163 0.94316866875837 32.065 > 1 7 S 0.19316866875837 0.55683133124163 0.94316866875837 32.065 > 1 8 S 0.69316866875837 0.55683133124163 0.94316866875837 32.065 > 1 9 S 0.05683133124163 0.44316866875837 0.19316866875837 32.065 > 2 10 S 0.55683133124163 0.44316866875837 0.19316866875837 32.065 > 2 11 S 0.05683133124163 0.94316866875837 0.19316866875837 32.065 > 2 12 S 0.55683133124163 0.94316866875837 0.19316866875837 32.065 > 2 13 S 0.05683133124163 0.44316866875837 0.69316866875837 32.065 > 2 14 S 0.55683133124163 0.44316866875837 0.69316866875837 32.065 > 2 15 S 0.05683133124163 0.94316866875837 0.69316866875837 32.065 > 2 16 S 0.55683133124163 0.94316866875837 0.69316866875837 32.065 > 2 17 S 0.44316866875837 0.19316866875837 0.05683133124163 32.065 > 3 18 S 0.94316866875837 0.19316866875837 0.05683133124163 32.065 > 3 19 S 0.44316866875837 0.69316866875837 0.05683133124163 32.065 > 3 20 S 0.94316866875837 0.69316866875837 0.05683133124163 32.065 > 3 21 S 0.44316866875837 0.19316866875837 0.55683133124163 32.065 > 3 22 S 0.94316866875837 0.19316866875837 0.55683133124163 32.065 > 3 23 S 0.44316866875837 0.69316866875837 0.55683133124163 32.065 > 3 24 S 0.94316866875837 0.69316866875837 0.55683133124163 32.065 > 3 25 S 0.30683133124163 0.30683133124163 0.30683133124163 32.065 > 4 26 S 0.80683133124163 0.30683133124163 0.30683133124163 32.065 > 4 27 S 0.30683133124163 0.80683133124163 0.30683133124163 32.065 > 4 28 S 0.80683133124163 0.80683133124163 0.30683133124163 32.065 > 4 29 S 0.30683133124163 0.30683133124163 0.80683133124163 32.065 > 4 30 S 0.80683133124163 0.30683133124163 0.80683133124163 32.065 > 4 31 S 0.30683133124163 0.80683133124163 0.80683133124163 32.065 > 4 32 S 0.80683133124163 0.80683133124163 0.80683133124163 32.065 > 4 33 S 0.19316866875837 0.19316866875837 0.19316866875837 32.065 > 5 34 S 0.69316866875837 0.19316866875837 0.19316866875837 32.065 > 5 35 S 0.19316866875837 0.69316866875837 0.19316866875837 32.065 > 5 36 S 0.69316866875837 0.69316866875837 0.19316866875837 32.065 > 5 37 S 0.19316866875837 0.19316866875837 0.69316866875837 32.065 > 5 38 S 0.69316866875837 0.19316866875837 0.69316866875837 32.065 > 5 39 S 0.19316866875837 0.69316866875837 0.69316866875837 32.065 > 5 40 S 0.69316866875837 0.69316866875837 0.69316866875837 32.065 > 5 41 S 0.05683133124163 0.30683133124163 0.44316866875837 32.065 > 6 42 S 0.55683133124163 0.30683133124163 0.44316866875837 32.065 > 6 43 S 0.05683133124163 0.80683133124163 0.44316866875837 32.065 > 6 44 S 0.55683133124163 0.80683133124163 0.44316866875837 32.065 > 6 45 S 0.05683133124163 0.30683133124163 0.94316866875837 32.065 > 6 46 S 0.55683133124163 0.30683133124163 0.94316866875837 32.065 > 6 47 S 0.05683133124163 0.80683133124163 0.94316866875837 32.065 > 6 48 S 0.55683133124163 0.80683133124163 0.94316866875837 32.065 > 6 49 S 0.44316866875837 0.05683133124163 0.30683133124163 32.065 > 7 50 S 0.94316866875837 0.05683133124163 0.30683133124163 32.065 > 7 51 S 0.44316866875837 0.55683133124163 0.30683133124163 32.065 > 7 52 S 0.94316866875837 0.55683133124163 0.30683133124163 32.065 > 7 53 S 0.44316866875837 0.05683133124163 0.80683133124163 32.065 > 7 54 S 0.94316866875837 0.05683133124163 0.80683133124163 32.065 > 7 55 S 0.44316866875837 0.55683133124163 0.80683133124163 32.065 > 7 56 S 0.94316866875837 0.55683133124163 0.80683133124163 32.065 > 7 57 S 0.30683133124163 0.44316866875837 0.05683133124163 32.065 > 8 58 S 0.80683133124163 0.44316866875837 0.05683133124163 32.065 > 8 59 S 0.30683133124163 0.94316866875837 0.05683133124163 32.065 > 8 60 S 0.80683133124163 0.94316866875837 0.05683133124163 32.065 > 8 61 S 0.30683133124163 0.44316866875837 0.55683133124163 32.065 > 8 62 S 0.80683133124163 0.44316866875837 0.55683133124163 32.065 > 8 63 S 0.30683133124163 0.94316866875837 0.55683133124163 32.065 > 8 64 S 0.80683133124163 0.94316866875837 0.55683133124163 32.065 > 8 *65 Ru 0.00000000000000 0.25000000000000 0.25000000000000 101.070 > 9 66 Ru 0.50000000000000 0.25000000000000 0.25000000000000 101.070 > 9 67 Ru 0.00000000000000 0.75000000000000 0.25000000000000 101.070 > 9 68 Ru 0.50000000000000 0.75000000000000 0.25000000000000 101.070 > 9 69 Ru 0.00000000000000 0.25000000000000 0.75000000000000 101.070 > 9 70 Ru 0.50000000000000 0.25000000000000 0.75000000000000 101.070 > 9 71 Ru 0.00000000000000 0.75000000000000 0.75000000000000 101.070 > 9 72 Ru 0.50000000000000 0.75000000000000 0.75000000000000 101.070 > 9 73 Ru 0.25000000000000 0.25000000000000 0.00000000000000 101.070 > 10 74 Ru 0.75000000000000 0.25000000000000 0.00000000000000 101.070 > 10 75 Ru 0.25000000000000 0.75000000000000 0.00000000000000 101.070 > 10 76 Ru 0.75000000000000 0.75000000000000 0.00000000000000 101.070 > 10 77 Ru 0.25000000000000 0.25000000000000 0.50000000000000 101.070 > 10 78 Ru 0.75000000000000 0.25000000000000 0.50000000000000 101.070 > 10 79 Ru 0.25000000000000 0.75000000000000 0.50000000000000 101.070 > 10 80 Ru 0.75000000000000 0.75000000000000 0.50000000000000 101.070 > 10 81 Ru 0.25000000000000 0.00000000000000 0.25000000000000 101.070 > 11 82 Ru 0.75000000000000 0.00000000000000 0.25000000000000 101.070 > 11 83 Ru 0.25000000000000 0.50000000000000 0.25000000000000 101.070 > 11 84 Ru 0.75000000000000 0.50000000000000 0.25000000000000 101.070 > 11 85 Ru 0.25000000000000 0.00000000000000 0.75000000000000 101.070 > 11 86 Ru 0.75000000000000 0.00000000000000 0.75000000000000 101.070 > 11 87 Ru 0.25000000000000 0.50000000000000 0.75000000000000 101.070 > 11 88 Ru 0.75000000000000 0.50000000000000 0.75000000000000 101.070 > 11 89 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 12 90 Ru 0.50000000000000 0.00000000000000 0.00000000000000 101.070 > 12 91 Ru 0.00000000000000 0.50000000000000 0.00000000000000 101.070 > 12 92 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 12 93 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 12 94 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 12 95 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 12 96 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.6083075 0.0000000 0.0000000 0.0000000 16.6083075 0.0000000 0.0000000 0.0000000 16.6083075 -------------------------- Born effective charges -------------------------- 1 S 2.2351567 -0.2205612 0.1048599 -0.1048599 2.2351567 -0.2205612 0.2205612 -0.1048599 2.2351567 2 S 2.2351567 -0.2205612 -0.1048599 -0.1048599 2.2351567 0.2205612 -0.2205612 0.1048599 2.2351567 3 S 2.2351567 0.2205612 -0.1048599 0.1048599 2.2351567 -0.2205612 -0.2205612 -0.1048599 2.2351567 4 S 2.2351567 0.2205612 0.1048599 0.1048599 2.2351567 0.2205612 0.2205612 0.1048599 2.2351567 5 S 2.2351567 0.2205612 0.1048599 0.1048599 2.2351567 0.2205612 0.2205612 0.1048599 2.2351567 6 S 2.2351567 0.2205612 -0.1048599 0.1048599 2.2351567 -0.2205612 -0.2205612 -0.1048599 2.2351567 7 S 2.2351567 -0.2205612 -0.1048599 -0.1048599 2.2351567 0.2205612 -0.2205612 0.1048599 2.2351567 8 S 2.2351567 -0.2205612 0.1048599 -0.1048599 2.2351567 -0.2205612 0.2205612 -0.1048599 2.2351567 9 Ru -4.4703134 0.4537216 -0.1655358 0.1655358 -4.4703134 0.4537216 -0.4537216 0.1655358 -4.4703134 10 Ru -4.4703134 0.4537216 0.1655358 0.1655358 -4.4703134 -0.4537216 0.4537216 -0.1655358 -4.4703134 11 Ru -4.4703134 -0.4537216 0.1655358 -0.1655358 -4.4703134 0.4537216 0.4537216 0.1655358 -4.4703134 12 Ru -4.4703134 -0.4537216 -0.1655358 -0.1655358 -4.4703134 -0.4537216 -0.4537216 -0.1655358 -4.4703134 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.155 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.161 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:02:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:02:23]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.573882100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.573882100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.573882100000000 Atomic positions (fractional): 1 S 0.38633733751674 0.11366266248326 0.88633733751674 32.065 2 S 0.11366266248326 0.88633733751674 0.38633733751674 32.065 3 S 0.88633733751674 0.38633733751674 0.11366266248326 32.065 4 S 0.61366266248326 0.61366266248326 0.61366266248326 32.065 5 S 0.38633733751674 0.38633733751674 0.38633733751674 32.065 6 S 0.11366266248326 0.61366266248326 0.88633733751674 32.065 7 S 0.88633733751674 0.11366266248326 0.61366266248326 32.065 8 S 0.61366266248326 0.88633733751674 0.11366266248326 32.065 9 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 10 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 11 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 12 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.147764199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.147764199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.147764199999999 Atomic positions (fractional): 1 S 0.19316866875837 0.05683133124163 0.44316866875837 32.065 > 1 2 S 0.69316866875837 0.05683133124163 0.44316866875837 32.065 > 1 3 S 0.19316866875837 0.55683133124163 0.44316866875837 32.065 > 1 4 S 0.69316866875837 0.55683133124163 0.44316866875837 32.065 > 1 5 S 0.19316866875837 0.05683133124163 0.94316866875837 32.065 > 1 6 S 0.69316866875837 0.05683133124163 0.94316866875837 32.065 > 1 7 S 0.19316866875837 0.55683133124163 0.94316866875837 32.065 > 1 8 S 0.69316866875837 0.55683133124163 0.94316866875837 32.065 > 1 9 S 0.05683133124163 0.44316866875837 0.19316866875837 32.065 > 9 10 S 0.55683133124163 0.44316866875837 0.19316866875837 32.065 > 9 11 S 0.05683133124163 0.94316866875837 0.19316866875837 32.065 > 9 12 S 0.55683133124163 0.94316866875837 0.19316866875837 32.065 > 9 13 S 0.05683133124163 0.44316866875837 0.69316866875837 32.065 > 9 14 S 0.55683133124163 0.44316866875837 0.69316866875837 32.065 > 9 15 S 0.05683133124163 0.94316866875837 0.69316866875837 32.065 > 9 16 S 0.55683133124163 0.94316866875837 0.69316866875837 32.065 > 9 17 S 0.44316866875837 0.19316866875837 0.05683133124163 32.065 > 17 18 S 0.94316866875837 0.19316866875837 0.05683133124163 32.065 > 17 19 S 0.44316866875837 0.69316866875837 0.05683133124163 32.065 > 17 20 S 0.94316866875837 0.69316866875837 0.05683133124163 32.065 > 17 21 S 0.44316866875837 0.19316866875837 0.55683133124163 32.065 > 17 22 S 0.94316866875837 0.19316866875837 0.55683133124163 32.065 > 17 23 S 0.44316866875837 0.69316866875837 0.55683133124163 32.065 > 17 24 S 0.94316866875837 0.69316866875837 0.55683133124163 32.065 > 17 25 S 0.30683133124163 0.30683133124163 0.30683133124163 32.065 > 25 26 S 0.80683133124163 0.30683133124163 0.30683133124163 32.065 > 25 27 S 0.30683133124163 0.80683133124163 0.30683133124163 32.065 > 25 28 S 0.80683133124163 0.80683133124163 0.30683133124163 32.065 > 25 29 S 0.30683133124163 0.30683133124163 0.80683133124163 32.065 > 25 30 S 0.80683133124163 0.30683133124163 0.80683133124163 32.065 > 25 31 S 0.30683133124163 0.80683133124163 0.80683133124163 32.065 > 25 32 S 0.80683133124163 0.80683133124163 0.80683133124163 32.065 > 25 33 S 0.19316866875837 0.19316866875837 0.19316866875837 32.065 > 33 34 S 0.69316866875837 0.19316866875837 0.19316866875837 32.065 > 33 35 S 0.19316866875837 0.69316866875837 0.19316866875837 32.065 > 33 36 S 0.69316866875837 0.69316866875837 0.19316866875837 32.065 > 33 37 S 0.19316866875837 0.19316866875837 0.69316866875837 32.065 > 33 38 S 0.69316866875837 0.19316866875837 0.69316866875837 32.065 > 33 39 S 0.19316866875837 0.69316866875837 0.69316866875837 32.065 > 33 40 S 0.69316866875837 0.69316866875837 0.69316866875837 32.065 > 33 41 S 0.05683133124163 0.30683133124163 0.44316866875837 32.065 > 41 42 S 0.55683133124163 0.30683133124163 0.44316866875837 32.065 > 41 43 S 0.05683133124163 0.80683133124163 0.44316866875837 32.065 > 41 44 S 0.55683133124163 0.80683133124163 0.44316866875837 32.065 > 41 45 S 0.05683133124163 0.30683133124163 0.94316866875837 32.065 > 41 46 S 0.55683133124163 0.30683133124163 0.94316866875837 32.065 > 41 47 S 0.05683133124163 0.80683133124163 0.94316866875837 32.065 > 41 48 S 0.55683133124163 0.80683133124163 0.94316866875837 32.065 > 41 49 S 0.44316866875837 0.05683133124163 0.30683133124163 32.065 > 49 50 S 0.94316866875837 0.05683133124163 0.30683133124163 32.065 > 49 51 S 0.44316866875837 0.55683133124163 0.30683133124163 32.065 > 49 52 S 0.94316866875837 0.55683133124163 0.30683133124163 32.065 > 49 53 S 0.44316866875837 0.05683133124163 0.80683133124163 32.065 > 49 54 S 0.94316866875837 0.05683133124163 0.80683133124163 32.065 > 49 55 S 0.44316866875837 0.55683133124163 0.80683133124163 32.065 > 49 56 S 0.94316866875837 0.55683133124163 0.80683133124163 32.065 > 49 57 S 0.30683133124163 0.44316866875837 0.05683133124163 32.065 > 57 58 S 0.80683133124163 0.44316866875837 0.05683133124163 32.065 > 57 59 S 0.30683133124163 0.94316866875837 0.05683133124163 32.065 > 57 60 S 0.80683133124163 0.94316866875837 0.05683133124163 32.065 > 57 61 S 0.30683133124163 0.44316866875837 0.55683133124163 32.065 > 57 62 S 0.80683133124163 0.44316866875837 0.55683133124163 32.065 > 57 63 S 0.30683133124163 0.94316866875837 0.55683133124163 32.065 > 57 64 S 0.80683133124163 0.94316866875837 0.55683133124163 32.065 > 57 65 Ru 0.00000000000000 0.25000000000000 0.25000000000000 101.070 > 65 66 Ru 0.50000000000000 0.25000000000000 0.25000000000000 101.070 > 65 67 Ru 0.00000000000000 0.75000000000000 0.25000000000000 101.070 > 65 68 Ru 0.50000000000000 0.75000000000000 0.25000000000000 101.070 > 65 69 Ru 0.00000000000000 0.25000000000000 0.75000000000000 101.070 > 65 70 Ru 0.50000000000000 0.25000000000000 0.75000000000000 101.070 > 65 71 Ru 0.00000000000000 0.75000000000000 0.75000000000000 101.070 > 65 72 Ru 0.50000000000000 0.75000000000000 0.75000000000000 101.070 > 65 73 Ru 0.25000000000000 0.25000000000000 0.00000000000000 101.070 > 73 74 Ru 0.75000000000000 0.25000000000000 0.00000000000000 101.070 > 73 75 Ru 0.25000000000000 0.75000000000000 0.00000000000000 101.070 > 73 76 Ru 0.75000000000000 0.75000000000000 0.00000000000000 101.070 > 73 77 Ru 0.25000000000000 0.25000000000000 0.50000000000000 101.070 > 73 78 Ru 0.75000000000000 0.25000000000000 0.50000000000000 101.070 > 73 79 Ru 0.25000000000000 0.75000000000000 0.50000000000000 101.070 > 73 80 Ru 0.75000000000000 0.75000000000000 0.50000000000000 101.070 > 73 81 Ru 0.25000000000000 0.00000000000000 0.25000000000000 101.070 > 81 82 Ru 0.75000000000000 0.00000000000000 0.25000000000000 101.070 > 81 83 Ru 0.25000000000000 0.50000000000000 0.25000000000000 101.070 > 81 84 Ru 0.75000000000000 0.50000000000000 0.25000000000000 101.070 > 81 85 Ru 0.25000000000000 0.00000000000000 0.75000000000000 101.070 > 81 86 Ru 0.75000000000000 0.00000000000000 0.75000000000000 101.070 > 81 87 Ru 0.25000000000000 0.50000000000000 0.75000000000000 101.070 > 81 88 Ru 0.75000000000000 0.50000000000000 0.75000000000000 101.070 > 81 89 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 89 90 Ru 0.50000000000000 0.00000000000000 0.00000000000000 101.070 > 89 91 Ru 0.00000000000000 0.50000000000000 0.00000000000000 101.070 > 89 92 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 89 93 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 89 94 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 89 95 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 89 96 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.6083075 0.0000000 0.0000000 0.0000000 16.6083075 0.0000000 0.0000000 0.0000000 16.6083075 -------------------------- Born effective charges -------------------------- 1 S 2.2351567 -0.2205612 0.1048599 -0.1048599 2.2351567 -0.2205612 0.2205612 -0.1048599 2.2351567 2 S 2.2351567 -0.2205612 -0.1048599 -0.1048599 2.2351567 0.2205612 -0.2205612 0.1048599 2.2351567 3 S 2.2351567 0.2205612 -0.1048599 0.1048599 2.2351567 -0.2205612 -0.2205612 -0.1048599 2.2351567 4 S 2.2351567 0.2205612 0.1048599 0.1048599 2.2351567 0.2205612 0.2205612 0.1048599 2.2351567 5 S 2.2351567 0.2205612 0.1048599 0.1048599 2.2351567 0.2205612 0.2205612 0.1048599 2.2351567 6 S 2.2351567 0.2205612 -0.1048599 0.1048599 2.2351567 -0.2205612 -0.2205612 -0.1048599 2.2351567 7 S 2.2351567 -0.2205612 -0.1048599 -0.1048599 2.2351567 0.2205612 -0.2205612 0.1048599 2.2351567 8 S 2.2351567 -0.2205612 0.1048599 -0.1048599 2.2351567 -0.2205612 0.2205612 -0.1048599 2.2351567 9 Ru -4.4703134 0.4537216 -0.1655358 0.1655358 -4.4703134 0.4537216 -0.4537216 0.1655358 -4.4703134 10 Ru -4.4703134 0.4537216 0.1655358 0.1655358 -4.4703134 -0.4537216 0.4537216 -0.1655358 -4.4703134 11 Ru -4.4703134 -0.4537216 0.1655358 -0.1655358 -4.4703134 0.4537216 0.4537216 0.1655358 -4.4703134 12 Ru -4.4703134 -0.4537216 -0.1655358 -0.1655358 -4.4703134 -0.4537216 -0.4537216 -0.1655358 -4.4703134 ---------------------------------------------------------------------------- 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000011 (yyy) 0.00000011 (yyy) 0.00000011 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000017 (yx) 0.00000017 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:02:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:02:28]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.573882100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.573882100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.573882100000000 Atomic positions (fractional): 1 S 0.38633733751674 0.11366266248326 0.88633733751674 32.065 2 S 0.11366266248326 0.88633733751674 0.38633733751674 32.065 3 S 0.88633733751674 0.38633733751674 0.11366266248326 32.065 4 S 0.61366266248326 0.61366266248326 0.61366266248326 32.065 5 S 0.38633733751674 0.38633733751674 0.38633733751674 32.065 6 S 0.11366266248326 0.61366266248326 0.88633733751674 32.065 7 S 0.88633733751674 0.11366266248326 0.61366266248326 32.065 8 S 0.61366266248326 0.88633733751674 0.11366266248326 32.065 9 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 10 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 11 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 12 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.147764199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.147764199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.147764199999999 Atomic positions (fractional): 1 S 0.19316866875837 0.05683133124163 0.44316866875837 32.065 > 1 2 S 0.69316866875837 0.05683133124163 0.44316866875837 32.065 > 1 3 S 0.19316866875837 0.55683133124163 0.44316866875837 32.065 > 1 4 S 0.69316866875837 0.55683133124163 0.44316866875837 32.065 > 1 5 S 0.19316866875837 0.05683133124163 0.94316866875837 32.065 > 1 6 S 0.69316866875837 0.05683133124163 0.94316866875837 32.065 > 1 7 S 0.19316866875837 0.55683133124163 0.94316866875837 32.065 > 1 8 S 0.69316866875837 0.55683133124163 0.94316866875837 32.065 > 1 9 S 0.05683133124163 0.44316866875837 0.19316866875837 32.065 > 9 10 S 0.55683133124163 0.44316866875837 0.19316866875837 32.065 > 9 11 S 0.05683133124163 0.94316866875837 0.19316866875837 32.065 > 9 12 S 0.55683133124163 0.94316866875837 0.19316866875837 32.065 > 9 13 S 0.05683133124163 0.44316866875837 0.69316866875837 32.065 > 9 14 S 0.55683133124163 0.44316866875837 0.69316866875837 32.065 > 9 15 S 0.05683133124163 0.94316866875837 0.69316866875837 32.065 > 9 16 S 0.55683133124163 0.94316866875837 0.69316866875837 32.065 > 9 17 S 0.44316866875837 0.19316866875837 0.05683133124163 32.065 > 17 18 S 0.94316866875837 0.19316866875837 0.05683133124163 32.065 > 17 19 S 0.44316866875837 0.69316866875837 0.05683133124163 32.065 > 17 20 S 0.94316866875837 0.69316866875837 0.05683133124163 32.065 > 17 21 S 0.44316866875837 0.19316866875837 0.55683133124163 32.065 > 17 22 S 0.94316866875837 0.19316866875837 0.55683133124163 32.065 > 17 23 S 0.44316866875837 0.69316866875837 0.55683133124163 32.065 > 17 24 S 0.94316866875837 0.69316866875837 0.55683133124163 32.065 > 17 25 S 0.30683133124163 0.30683133124163 0.30683133124163 32.065 > 25 26 S 0.80683133124163 0.30683133124163 0.30683133124163 32.065 > 25 27 S 0.30683133124163 0.80683133124163 0.30683133124163 32.065 > 25 28 S 0.80683133124163 0.80683133124163 0.30683133124163 32.065 > 25 29 S 0.30683133124163 0.30683133124163 0.80683133124163 32.065 > 25 30 S 0.80683133124163 0.30683133124163 0.80683133124163 32.065 > 25 31 S 0.30683133124163 0.80683133124163 0.80683133124163 32.065 > 25 32 S 0.80683133124163 0.80683133124163 0.80683133124163 32.065 > 25 33 S 0.19316866875837 0.19316866875837 0.19316866875837 32.065 > 33 34 S 0.69316866875837 0.19316866875837 0.19316866875837 32.065 > 33 35 S 0.19316866875837 0.69316866875837 0.19316866875837 32.065 > 33 36 S 0.69316866875837 0.69316866875837 0.19316866875837 32.065 > 33 37 S 0.19316866875837 0.19316866875837 0.69316866875837 32.065 > 33 38 S 0.69316866875837 0.19316866875837 0.69316866875837 32.065 > 33 39 S 0.19316866875837 0.69316866875837 0.69316866875837 32.065 > 33 40 S 0.69316866875837 0.69316866875837 0.69316866875837 32.065 > 33 41 S 0.05683133124163 0.30683133124163 0.44316866875837 32.065 > 41 42 S 0.55683133124163 0.30683133124163 0.44316866875837 32.065 > 41 43 S 0.05683133124163 0.80683133124163 0.44316866875837 32.065 > 41 44 S 0.55683133124163 0.80683133124163 0.44316866875837 32.065 > 41 45 S 0.05683133124163 0.30683133124163 0.94316866875837 32.065 > 41 46 S 0.55683133124163 0.30683133124163 0.94316866875837 32.065 > 41 47 S 0.05683133124163 0.80683133124163 0.94316866875837 32.065 > 41 48 S 0.55683133124163 0.80683133124163 0.94316866875837 32.065 > 41 49 S 0.44316866875837 0.05683133124163 0.30683133124163 32.065 > 49 50 S 0.94316866875837 0.05683133124163 0.30683133124163 32.065 > 49 51 S 0.44316866875837 0.55683133124163 0.30683133124163 32.065 > 49 52 S 0.94316866875837 0.55683133124163 0.30683133124163 32.065 > 49 53 S 0.44316866875837 0.05683133124163 0.80683133124163 32.065 > 49 54 S 0.94316866875837 0.05683133124163 0.80683133124163 32.065 > 49 55 S 0.44316866875837 0.55683133124163 0.80683133124163 32.065 > 49 56 S 0.94316866875837 0.55683133124163 0.80683133124163 32.065 > 49 57 S 0.30683133124163 0.44316866875837 0.05683133124163 32.065 > 57 58 S 0.80683133124163 0.44316866875837 0.05683133124163 32.065 > 57 59 S 0.30683133124163 0.94316866875837 0.05683133124163 32.065 > 57 60 S 0.80683133124163 0.94316866875837 0.05683133124163 32.065 > 57 61 S 0.30683133124163 0.44316866875837 0.55683133124163 32.065 > 57 62 S 0.80683133124163 0.44316866875837 0.55683133124163 32.065 > 57 63 S 0.30683133124163 0.94316866875837 0.55683133124163 32.065 > 57 64 S 0.80683133124163 0.94316866875837 0.55683133124163 32.065 > 57 65 Ru 0.00000000000000 0.25000000000000 0.25000000000000 101.070 > 65 66 Ru 0.50000000000000 0.25000000000000 0.25000000000000 101.070 > 65 67 Ru 0.00000000000000 0.75000000000000 0.25000000000000 101.070 > 65 68 Ru 0.50000000000000 0.75000000000000 0.25000000000000 101.070 > 65 69 Ru 0.00000000000000 0.25000000000000 0.75000000000000 101.070 > 65 70 Ru 0.50000000000000 0.25000000000000 0.75000000000000 101.070 > 65 71 Ru 0.00000000000000 0.75000000000000 0.75000000000000 101.070 > 65 72 Ru 0.50000000000000 0.75000000000000 0.75000000000000 101.070 > 65 73 Ru 0.25000000000000 0.25000000000000 0.00000000000000 101.070 > 73 74 Ru 0.75000000000000 0.25000000000000 0.00000000000000 101.070 > 73 75 Ru 0.25000000000000 0.75000000000000 0.00000000000000 101.070 > 73 76 Ru 0.75000000000000 0.75000000000000 0.00000000000000 101.070 > 73 77 Ru 0.25000000000000 0.25000000000000 0.50000000000000 101.070 > 73 78 Ru 0.75000000000000 0.25000000000000 0.50000000000000 101.070 > 73 79 Ru 0.25000000000000 0.75000000000000 0.50000000000000 101.070 > 73 80 Ru 0.75000000000000 0.75000000000000 0.50000000000000 101.070 > 73 81 Ru 0.25000000000000 0.00000000000000 0.25000000000000 101.070 > 81 82 Ru 0.75000000000000 0.00000000000000 0.25000000000000 101.070 > 81 83 Ru 0.25000000000000 0.50000000000000 0.25000000000000 101.070 > 81 84 Ru 0.75000000000000 0.50000000000000 0.25000000000000 101.070 > 81 85 Ru 0.25000000000000 0.00000000000000 0.75000000000000 101.070 > 81 86 Ru 0.75000000000000 0.00000000000000 0.75000000000000 101.070 > 81 87 Ru 0.25000000000000 0.50000000000000 0.75000000000000 101.070 > 81 88 Ru 0.75000000000000 0.50000000000000 0.75000000000000 101.070 > 81 89 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 89 90 Ru 0.50000000000000 0.00000000000000 0.00000000000000 101.070 > 89 91 Ru 0.00000000000000 0.50000000000000 0.00000000000000 101.070 > 89 92 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 89 93 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 89 94 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 89 95 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 89 96 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.6083075 0.0000000 0.0000000 0.0000000 16.6083075 0.0000000 0.0000000 0.0000000 16.6083075 -------------------------- Born effective charges -------------------------- 1 S 2.2351567 -0.2205612 0.1048599 -0.1048599 2.2351567 -0.2205612 0.2205612 -0.1048599 2.2351567 2 S 2.2351567 -0.2205612 -0.1048599 -0.1048599 2.2351567 0.2205612 -0.2205612 0.1048599 2.2351567 3 S 2.2351567 0.2205612 -0.1048599 0.1048599 2.2351567 -0.2205612 -0.2205612 -0.1048599 2.2351567 4 S 2.2351567 0.2205612 0.1048599 0.1048599 2.2351567 0.2205612 0.2205612 0.1048599 2.2351567 5 S 2.2351567 0.2205612 0.1048599 0.1048599 2.2351567 0.2205612 0.2205612 0.1048599 2.2351567 6 S 2.2351567 0.2205612 -0.1048599 0.1048599 2.2351567 -0.2205612 -0.2205612 -0.1048599 2.2351567 7 S 2.2351567 -0.2205612 -0.1048599 -0.1048599 2.2351567 0.2205612 -0.2205612 0.1048599 2.2351567 8 S 2.2351567 -0.2205612 0.1048599 -0.1048599 2.2351567 -0.2205612 0.2205612 -0.1048599 2.2351567 9 Ru -4.4703134 0.4537216 -0.1655358 0.1655358 -4.4703134 0.4537216 -0.4537216 0.1655358 -4.4703134 10 Ru -4.4703134 0.4537216 0.1655358 0.1655358 -4.4703134 -0.4537216 0.4537216 -0.1655358 -4.4703134 11 Ru -4.4703134 -0.4537216 0.1655358 -0.1655358 -4.4703134 0.4537216 0.4537216 0.1655358 -4.4703134 12 Ru -4.4703134 -0.4537216 -0.1655358 -0.1655358 -4.4703134 -0.4537216 -0.4537216 -0.1655358 -4.4703134 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (yyy) 0.00000011 (yyy) 0.00000011 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.75, Number of G-points: 305, Lambda: 0.32 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 45 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 5.389 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 9.473 ( 0.000 0.000 0.000) 0.000 9.976 ( 0.000 0.000 0.000) 0.000 9.976 ( 0.000 0.000 0.000) 0.000 9.976 ( 0.000 0.000 0.000) 0.000 10.954 ( 0.000 0.000 0.000) 0.000 10.954 ( 0.000 0.000 0.000) 0.000 10.954 ( 0.000 0.000 0.000) 0.000 10.978 ( 0.000 0.000 0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 0.000 0.000) 0.000 11.121 ( 0.000 0.000 0.000) 0.000 11.121 ( 0.000 0.000 0.000) 0.000 11.577 ( 0.000 0.000 0.000) 0.000 11.577 ( 0.000 0.000 0.000) 0.000 11.577 ( 0.000 0.000 0.000) 0.000 11.867 ( 0.000 0.000 0.000) 0.000 11.867 ( 0.000 0.000 0.000) 0.000 11.867 ( 0.000 0.000 0.000) 0.000 13.167 ( 0.000 0.000 0.000) 0.000 13.167 ( 0.000 0.000 0.000) 0.000 13.167 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 40.623 0.000 0.000) 40.623 0.824 ( 41.112 0.000 0.000) 41.112 1.689 ( 82.791 0.000 0.000) 82.791 5.395 ( -1.745 0.000 0.000) 1.745 5.434 ( -10.841 0.000 0.000) 10.841 5.609 ( 6.672 0.000 0.000) 6.672 5.658 ( 11.171 0.000 0.000) 11.171 5.974 ( -1.669 0.000 0.000) 1.669 6.073 ( 5.820 0.000 0.000) 5.820 7.345 ( -4.393 0.000 0.000) 4.393 7.349 ( -1.686 0.000 0.000) 1.686 7.352 ( -1.174 0.000 0.000) 1.174 9.406 ( -6.257 0.000 0.000) 6.257 9.866 ( -10.607 0.000 0.000) 10.607 9.898 ( -7.906 0.000 0.000) 7.906 10.009 ( -11.651 0.000 0.000) 11.651 10.625 ( -20.518 0.000 0.000) 20.518 10.651 ( -14.097 0.000 0.000) 14.097 10.827 ( -7.456 0.000 0.000) 7.456 10.983 ( -11.176 0.000 0.000) 11.176 11.040 ( 0.226 0.000 0.000) 0.226 11.074 ( 2.714 0.000 0.000) 2.714 11.100 ( 2.722 0.000 0.000) 2.722 11.100 ( 6.916 0.000 0.000) 6.916 11.114 ( 3.701 0.000 0.000) 3.701 11.128 ( 3.040 0.000 0.000) 3.040 11.349 ( 16.928 0.000 0.000) 16.928 11.528 ( -4.461 0.000 0.000) 4.461 11.588 ( 1.030 0.000 0.000) 1.030 11.857 ( -0.970 0.000 0.000) 0.970 11.931 ( 4.994 0.000 0.000) 4.994 12.033 ( 13.747 0.000 0.000) 13.747 12.712 ( -1.132 0.000 0.000) 1.132 13.123 ( -4.040 0.000 0.000) 4.040 13.179 ( 1.074 0.000 0.000) 1.074 13.217 ( 4.484 0.000 0.000) 4.484 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 40.839 0.000 0.000) 40.839 1.635 ( 40.246 0.000 0.000) 40.246 3.253 ( 72.269 0.000 0.000) 72.269 5.138 ( -17.365 0.000 0.000) 17.365 5.195 ( -19.140 0.000 0.000) 19.140 5.800 ( 12.220 0.000 0.000) 12.220 5.949 ( 16.756 0.000 0.000) 16.756 6.060 ( 10.461 0.000 0.000) 10.461 6.236 ( 10.296 0.000 0.000) 10.296 7.217 ( -8.458 0.000 0.000) 8.458 7.280 ( -5.799 0.000 0.000) 5.799 7.315 ( -2.568 0.000 0.000) 2.568 9.251 ( -8.678 0.000 0.000) 8.678 9.593 ( -15.409 0.000 0.000) 15.409 9.657 ( -16.140 0.000 0.000) 16.140 9.704 ( -17.452 0.000 0.000) 17.452 10.244 ( -15.795 0.000 0.000) 15.795 10.440 ( -7.151 0.000 0.000) 7.151 10.688 ( -6.593 0.000 0.000) 6.593 10.693 ( -16.225 0.000 0.000) 16.225 11.039 ( -0.187 0.000 0.000) 0.187 11.073 ( -1.737 0.000 0.000) 1.737 11.111 ( 1.387 0.000 0.000) 1.387 11.147 ( -0.493 0.000 0.000) 0.493 11.266 ( 8.771 0.000 0.000) 8.771 11.279 ( 6.649 0.000 0.000) 6.649 11.417 ( -6.161 0.000 0.000) 6.161 11.613 ( 1.251 0.000 0.000) 1.251 11.642 ( 11.917 0.000 0.000) 11.917 11.859 ( 2.856 0.000 0.000) 2.856 11.998 ( 0.445 0.000 0.000) 0.445 12.313 ( 12.645 0.000 0.000) 12.645 12.698 ( 0.291 0.000 0.000) 0.291 13.035 ( -3.934 0.000 0.000) 3.934 13.205 ( 1.441 0.000 0.000) 1.441 13.317 ( 4.848 0.000 0.000) 4.848 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 38.797 0.000 0.000) 38.797 2.435 ( 40.770 0.000 0.000) 40.770 4.256 ( 6.527 0.000 0.000) 6.527 4.684 ( -30.744 0.000 0.000) 30.744 5.038 ( 28.716 0.000 0.000) 28.716 6.082 ( 15.644 0.000 0.000) 15.644 6.269 ( 13.930 0.000 0.000) 13.930 6.303 ( 11.372 0.000 0.000) 11.372 6.486 ( 15.175 0.000 0.000) 15.175 7.011 ( -12.090 0.000 0.000) 12.090 7.088 ( -14.359 0.000 0.000) 14.359 7.242 ( -5.106 0.000 0.000) 5.106 9.082 ( -7.624 0.000 0.000) 7.624 9.300 ( -17.662 0.000 0.000) 17.662 9.304 ( -12.468 0.000 0.000) 12.468 9.370 ( -14.801 0.000 0.000) 14.801 10.027 ( -6.036 0.000 0.000) 6.036 10.354 ( -1.754 0.000 0.000) 1.754 10.376 ( -14.845 0.000 0.000) 14.845 10.558 ( -6.383 0.000 0.000) 6.383 11.038 ( 0.296 0.000 0.000) 0.296 11.046 ( -0.802 0.000 0.000) 0.802 11.121 ( -1.935 0.000 0.000) 1.935 11.130 ( 0.187 0.000 0.000) 0.187 11.302 ( -4.917 0.000 0.000) 4.917 11.315 ( -2.279 0.000 0.000) 2.279 11.427 ( 7.126 0.000 0.000) 7.126 11.630 ( 0.297 0.000 0.000) 0.297 11.807 ( 4.627 0.000 0.000) 4.627 11.943 ( -4.843 0.000 0.000) 4.843 12.016 ( 11.995 0.000 0.000) 11.995 12.489 ( 4.097 0.000 0.000) 4.097 12.741 ( 4.072 0.000 0.000) 4.072 12.979 ( -2.029 0.000 0.000) 2.029 13.245 ( 2.881 0.000 0.000) 2.881 13.388 ( 1.847 0.000 0.000) 1.847 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( 36.304 0.000 0.000) 36.304 3.239 ( 39.703 0.000 0.000) 39.703 3.854 ( -30.985 0.000 0.000) 30.985 4.005 ( -36.738 0.000 0.000) 36.738 5.926 ( 44.177 0.000 0.000) 44.177 6.399 ( 14.217 0.000 0.000) 14.217 6.462 ( 4.818 0.000 0.000) 4.818 6.463 ( 4.328 0.000 0.000) 4.328 6.678 ( -26.071 0.000 0.000) 26.071 6.740 ( -14.810 0.000 0.000) 14.810 6.815 ( 16.328 0.000 0.000) 16.328 7.090 ( -10.680 0.000 0.000) 10.680 8.975 ( -2.301 0.000 0.000) 2.301 9.028 ( -8.351 0.000 0.000) 8.351 9.132 ( -4.156 0.000 0.000) 4.156 9.153 ( -6.323 0.000 0.000) 6.323 9.995 ( 2.627 0.000 0.000) 2.627 10.124 ( -9.989 0.000 0.000) 9.989 10.362 ( 2.380 0.000 0.000) 2.380 10.440 ( -5.201 0.000 0.000) 5.201 11.047 ( 0.906 0.000 0.000) 0.906 11.060 ( 2.022 0.000 0.000) 2.022 11.078 ( -2.090 0.000 0.000) 2.090 11.109 ( -2.246 0.000 0.000) 2.246 11.238 ( -1.279 0.000 0.000) 1.279 11.253 ( -2.618 0.000 0.000) 2.618 11.544 ( 4.645 0.000 0.000) 4.645 11.613 ( -2.197 0.000 0.000) 2.197 11.848 ( 0.393 0.000 0.000) 0.393 11.864 ( -2.163 0.000 0.000) 2.163 12.271 ( 12.292 0.000 0.000) 12.292 12.464 ( -6.186 0.000 0.000) 6.186 12.842 ( 5.336 0.000 0.000) 5.336 12.931 ( -3.324 0.000 0.000) 3.324 13.319 ( 4.136 0.000 0.000) 4.136 13.385 ( -2.000 0.000 0.000) 2.000 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 29.613 28.736 0.000) 41.264 1.613 ( 38.378 40.025 0.000) 55.452 2.090 ( 51.429 50.653 0.000) 72.185 5.420 ( 0.717 0.237 0.000) 0.755 5.492 ( -8.385 3.453 0.000) 9.068 5.564 ( 9.268 -7.016 0.000) 11.624 5.727 ( 6.624 10.878 0.000) 12.736 5.958 ( -3.777 -1.252 0.000) 3.980 6.089 ( 5.368 3.526 0.000) 6.422 7.316 ( -1.804 -3.487 0.000) 3.926 7.325 ( -3.512 -2.392 0.000) 4.249 7.340 ( -1.451 -0.912 0.000) 1.714 9.335 ( -6.599 -6.545 0.000) 9.294 9.782 ( -10.934 -8.403 0.000) 13.790 9.798 ( -7.041 -12.020 0.000) 13.930 9.850 ( -14.291 -11.757 0.000) 18.505 10.488 ( -12.142 -7.213 0.000) 14.123 10.637 ( 0.439 -16.523 0.000) 16.529 10.712 ( -11.702 0.250 0.000) 11.705 10.934 ( -7.075 -7.270 0.000) 10.144 11.002 ( 1.951 -2.839 0.000) 3.444 11.038 ( -4.256 1.153 0.000) 4.409 11.064 ( -0.217 -0.901 0.000) 0.927 11.068 ( -1.819 3.929 0.000) 4.329 11.203 ( 4.200 3.565 0.000) 5.509 11.261 ( 7.571 2.376 0.000) 7.935 11.396 ( 9.524 8.050 0.000) 12.470 11.556 ( 2.442 -3.033 0.000) 3.894 11.573 ( -2.602 3.884 0.000) 4.675 11.914 ( 4.637 -1.208 0.000) 4.792 12.008 ( -2.252 12.685 0.000) 12.883 12.075 ( 11.676 3.266 0.000) 12.125 12.718 ( -0.203 -0.046 0.000) 0.208 13.146 ( 1.786 -3.489 0.000) 3.920 13.157 ( -4.310 2.981 0.000) 5.241 13.239 ( 4.195 2.108 0.000) 4.695 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 36.245 18.738 0.000) 40.802 2.205 ( 29.235 47.324 0.000) 55.625 3.408 ( 67.701 16.593 0.000) 69.705 5.206 ( -17.312 6.624 0.000) 18.536 5.287 ( -16.279 8.208 0.000) 18.231 5.858 ( 17.261 -8.855 0.000) 19.399 5.890 ( 9.237 7.397 0.000) 11.834 5.979 ( 8.673 -7.227 0.000) 11.289 6.274 ( 12.190 4.743 0.000) 13.080 7.211 ( -7.773 -1.485 0.000) 7.914 7.272 ( -2.700 -3.738 0.000) 4.611 7.277 ( -5.435 -0.273 0.000) 5.442 9.169 ( -9.436 -7.333 0.000) 11.950 9.493 ( -19.685 -14.395 0.000) 24.386 9.511 ( -14.730 -8.140 0.000) 16.829 9.601 ( -12.608 -9.502 0.000) 15.788 10.239 ( -11.995 -0.548 0.000) 12.008 10.497 ( -8.096 4.271 0.000) 9.153 10.590 ( -7.151 -6.597 0.000) 9.729 10.734 ( -9.436 -1.034 0.000) 9.493 10.961 ( -2.958 -6.244 0.000) 6.909 11.028 ( -0.458 -2.342 0.000) 2.386 11.049 ( 0.237 -2.617 0.000) 2.628 11.113 ( 3.281 -1.618 0.000) 3.658 11.283 ( 3.305 0.177 0.000) 3.310 11.357 ( 2.141 2.711 0.000) 3.454 11.511 ( -1.686 7.243 0.000) 7.437 11.610 ( 2.678 -0.527 0.000) 2.730 11.647 ( 12.158 2.930 0.000) 12.506 11.957 ( -0.628 5.342 0.000) 5.379 12.002 ( 2.056 4.062 0.000) 4.552 12.306 ( 9.926 -1.267 0.000) 10.006 12.715 ( 0.701 1.652 0.000) 1.795 13.054 ( -5.048 1.862 0.000) 5.380 13.186 ( 2.324 -1.942 0.000) 3.029 13.337 ( 4.787 1.648 0.000) 5.063 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 36.787 13.790 0.000) 39.287 2.829 ( 32.992 35.258 0.000) 48.286 4.364 ( 5.469 10.773 0.000) 12.081 4.823 ( -28.386 13.229 0.000) 31.317 5.097 ( 28.126 6.128 0.000) 28.785 6.125 ( 13.876 2.659 0.000) 14.128 6.187 ( 14.294 -7.802 0.000) 16.284 6.200 ( 11.363 -9.031 0.000) 14.515 6.551 ( 15.101 6.532 0.000) 16.453 7.018 ( -11.536 -0.781 0.000) 11.562 7.093 ( -13.853 0.610 0.000) 13.867 7.204 ( -4.425 -3.019 0.000) 5.357 8.980 ( -8.906 -8.620 0.000) 12.394 9.118 ( -16.635 -12.988 0.000) 21.105 9.246 ( -10.956 -6.475 0.000) 12.726 9.334 ( -13.030 -7.195 0.000) 14.885 10.052 ( -5.974 2.355 0.000) 6.421 10.361 ( -12.979 -0.923 0.000) 13.012 10.399 ( -2.005 3.892 0.000) 4.378 10.597 ( -5.969 2.402 0.000) 6.434 10.931 ( -0.144 -8.977 0.000) 8.978 11.015 ( -0.794 -3.942 0.000) 4.021 11.048 ( -0.015 -2.599 0.000) 2.599 11.161 ( 1.108 1.294 0.000) 1.704 11.298 ( -1.879 -1.670 0.000) 2.514 11.321 ( -4.017 1.800 0.000) 4.402 11.547 ( 3.807 7.181 0.000) 8.128 11.655 ( 1.706 1.429 0.000) 2.225 11.829 ( 5.491 3.449 0.000) 6.485 11.927 ( -3.522 0.060 0.000) 3.523 12.078 ( 7.414 5.213 0.000) 9.063 12.433 ( 2.591 -5.507 0.000) 6.086 12.764 ( 3.879 2.352 0.000) 4.536 12.978 ( -2.711 0.171 0.000) 2.717 13.245 ( 3.793 -0.179 0.000) 3.797 13.406 ( 1.787 1.470 0.000) 2.314 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 34.557 10.705 0.000) 36.177 3.496 ( 32.212 23.637 0.000) 39.954 3.972 ( -28.092 11.809 0.000) 30.474 4.204 ( -32.689 18.827 0.000) 37.723 5.962 ( 42.537 3.751 0.000) 42.702 6.347 ( 4.973 -4.729 0.000) 6.862 6.384 ( 5.141 -6.764 0.000) 8.496 6.450 ( 15.222 -3.394 0.000) 15.596 6.692 ( -26.542 1.908 0.000) 26.610 6.755 ( -14.600 -0.993 0.000) 14.634 6.849 ( 13.886 4.350 0.000) 14.552 7.079 ( -8.685 0.013 0.000) 8.685 8.847 ( -3.515 -9.772 0.000) 10.384 8.875 ( -6.917 -11.073 0.000) 13.055 9.100 ( -3.171 -5.235 0.000) 6.121 9.131 ( -6.304 -5.397 0.000) 8.298 10.014 ( 2.200 2.285 0.000) 3.172 10.132 ( -9.248 1.219 0.000) 9.328 10.405 ( 2.385 3.614 0.000) 4.330 10.483 ( -5.136 3.401 0.000) 6.160 10.947 ( 1.585 -7.954 0.000) 8.111 10.985 ( -1.996 -6.812 0.000) 7.099 11.076 ( 2.899 0.687 0.000) 2.979 11.143 ( -2.858 2.281 0.000) 3.657 11.251 ( -1.657 -0.318 0.000) 1.687 11.254 ( -2.021 1.542 0.000) 2.542 11.618 ( 3.044 4.489 0.000) 5.424 11.663 ( -1.200 3.025 0.000) 3.254 11.870 ( -0.948 1.179 0.000) 1.513 11.874 ( -0.099 3.260 0.000) 3.262 12.261 ( 9.481 -0.486 0.000) 9.493 12.411 ( -4.719 -4.824 0.000) 6.748 12.850 ( 4.366 1.060 0.000) 4.493 12.925 ( -3.058 -0.126 0.000) 3.061 13.333 ( 4.489 0.939 0.000) 4.586 13.403 ( -2.094 1.306 0.000) 2.468 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 19.382 36.602 0.000) 41.417 2.223 ( 47.342 29.370 0.000) 55.712 3.401 ( 16.147 67.680 0.000) 69.580 5.256 ( 5.771 -18.058 0.000) 18.957 5.265 ( 11.906 -16.542 0.000) 20.381 5.703 ( -9.367 12.412 0.000) 15.550 5.959 ( 0.338 11.841 0.000) 11.846 6.100 ( -3.025 15.979 0.000) 16.263 6.211 ( 5.291 8.147 0.000) 9.714 7.187 ( -2.948 -8.863 0.000) 9.341 7.260 ( -2.013 -5.292 0.000) 5.662 7.312 ( -0.629 -1.929 0.000) 2.029 9.175 ( -7.027 -8.812 0.000) 11.271 9.468 ( -11.764 -17.586 0.000) 21.158 9.537 ( -10.862 -15.659 0.000) 19.058 9.599 ( -9.642 -14.412 0.000) 17.340 10.310 ( 5.897 -14.284 0.000) 15.453 10.371 ( -6.165 -4.277 0.000) 7.503 10.662 ( -3.579 -4.536 0.000) 5.778 10.699 ( -0.803 -14.163 0.000) 14.185 10.980 ( -2.404 0.231 0.000) 2.415 11.012 ( -4.931 -1.696 0.000) 5.215 11.112 ( -4.574 0.997 0.000) 4.681 11.172 ( -2.291 5.035 0.000) 5.532 11.255 ( 0.686 1.586 0.000) 1.728 11.271 ( 5.427 0.711 0.000) 5.474 11.475 ( 4.131 -4.907 0.000) 6.414 11.532 ( -1.510 3.545 0.000) 3.853 11.719 ( 3.911 9.898 0.000) 10.643 11.926 ( 5.625 3.899 0.000) 6.845 12.111 ( 8.383 -0.572 0.000) 8.403 12.274 ( -3.602 12.517 0.000) 13.025 12.718 ( 1.534 0.535 0.000) 1.625 13.064 ( 2.719 -3.819 0.000) 4.688 13.215 ( -1.999 2.351 0.000) 3.086 13.295 ( 0.678 3.177 0.000) 3.249 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 29.256 29.470 0.000) 41.526 3.084 ( 33.358 35.033 0.000) 48.374 3.995 ( 43.549 42.575 0.000) 60.903 5.370 ( 1.835 -7.713 0.000) 7.928 5.380 ( -13.012 8.571 0.000) 15.582 5.638 ( 15.295 -9.946 0.000) 18.245 5.839 ( -8.000 2.739 0.000) 8.456 6.103 ( 5.113 10.152 0.000) 11.367 6.439 ( 14.423 11.808 0.000) 18.640 7.091 ( -7.007 -10.063 0.000) 12.262 7.210 ( -2.585 -3.692 0.000) 4.507 7.271 ( -4.141 -0.339 0.000) 4.155 8.997 ( -10.158 -9.107 0.000) 13.642 9.171 ( -16.655 -16.084 0.000) 23.153 9.284 ( -13.129 -13.864 0.000) 19.094 9.365 ( -12.880 -13.449 0.000) 18.622 10.229 ( -7.374 -0.157 0.000) 7.376 10.429 ( 3.862 -8.816 0.000) 9.625 10.556 ( -5.657 0.767 0.000) 5.709 10.617 ( -5.920 -8.981 0.000) 10.757 10.889 ( -7.532 -2.087 0.000) 7.816 10.953 ( -1.098 -2.312 0.000) 2.560 11.067 ( 1.818 -2.840 0.000) 3.372 11.089 ( -3.700 3.975 0.000) 5.431 11.281 ( 0.789 -0.487 0.000) 0.927 11.379 ( 2.269 -0.270 0.000) 2.285 11.543 ( 2.050 -1.347 0.000) 2.453 11.565 ( 4.555 -4.611 0.000) 6.482 11.836 ( 7.720 11.463 0.000) 13.820 12.022 ( 2.367 5.839 0.000) 6.300 12.199 ( -2.654 10.951 0.000) 11.268 12.252 ( 4.912 -3.652 0.000) 6.121 12.755 ( 2.554 2.163 0.000) 3.347 13.105 ( -6.614 3.065 0.000) 7.290 13.135 ( 4.187 -2.792 0.000) 5.032 13.365 ( 4.210 0.716 0.000) 4.271 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( 32.405 23.870 0.000) 40.247 3.627 ( 24.250 39.980 0.000) 46.760 4.678 ( -0.723 20.116 0.000) 20.129 5.153 ( -20.808 17.251 0.000) 27.029 5.298 ( 27.739 14.732 0.000) 31.408 5.903 ( 12.106 -16.326 0.000) 20.324 5.984 ( 15.870 -11.739 0.000) 19.740 6.225 ( 6.437 3.954 0.000) 7.555 6.736 ( 14.418 11.256 0.000) 18.291 6.902 ( -11.896 -11.071 0.000) 16.251 7.117 ( -12.012 2.000 0.000) 12.177 7.166 ( -1.840 -1.380 0.000) 2.300 8.796 ( -9.346 -9.043 0.000) 13.005 8.857 ( -13.652 -12.169 0.000) 18.289 9.052 ( -9.625 -12.166 0.000) 15.513 9.115 ( -11.400 -13.079 0.000) 17.350 10.106 ( -4.284 2.813 0.000) 5.126 10.343 ( -9.493 -1.103 0.000) 9.556 10.475 ( -2.084 2.691 0.000) 3.403 10.604 ( 1.372 -2.643 0.000) 2.978 10.754 ( -4.091 -6.963 0.000) 8.075 10.917 ( -2.595 -3.669 0.000) 4.494 11.053 ( 0.248 1.874 0.000) 1.890 11.144 ( 4.609 -3.753 0.000) 5.944 11.265 ( -2.561 -0.872 0.000) 2.706 11.353 ( -3.508 0.938 0.000) 3.632 11.601 ( 3.037 -1.542 0.000) 3.406 11.640 ( 2.725 -3.582 0.000) 4.501 11.965 ( 3.359 7.600 0.000) 8.309 11.992 ( -4.226 6.740 0.000) 7.955 12.206 ( 2.953 7.151 0.000) 7.737 12.312 ( 1.937 -4.501 0.000) 4.900 12.820 ( 3.537 2.860 0.000) 4.548 12.999 ( -3.747 2.132 0.000) 4.311 13.231 ( 5.414 -1.292 0.000) 5.566 13.426 ( 1.508 0.061 0.000) 1.509 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.592 ( 31.421 19.872 0.000) 37.177 4.039 ( 5.949 26.908 0.000) 27.558 4.341 ( -9.401 25.646 0.000) 27.315 4.683 ( -24.660 26.970 0.000) 36.544 6.079 ( 33.993 7.560 0.000) 34.823 6.158 ( 9.649 -14.689 0.000) 17.575 6.220 ( 10.353 -8.859 0.000) 13.626 6.362 ( 8.852 -4.174 0.000) 9.787 6.629 ( -14.728 -11.187 0.000) 18.495 6.751 ( -24.004 3.962 0.000) 24.328 6.992 ( 9.379 8.863 0.000) 12.904 7.120 ( -3.565 3.158 0.000) 4.762 8.656 ( -3.962 -8.604 0.000) 9.473 8.664 ( -5.163 -9.308 0.000) 10.644 8.920 ( -3.085 -11.746 0.000) 12.144 8.942 ( -5.294 -12.137 0.000) 13.241 10.077 ( 1.574 3.436 0.000) 3.780 10.167 ( -7.202 1.803 0.000) 7.424 10.476 ( 2.076 2.645 0.000) 3.362 10.548 ( -4.727 2.752 0.000) 5.470 10.777 ( 3.930 -8.235 0.000) 9.125 10.854 ( -3.593 -5.192 0.000) 6.314 11.096 ( 3.818 1.433 0.000) 4.077 11.184 ( -4.122 1.702 0.000) 4.459 11.226 ( 2.375 -2.763 0.000) 3.643 11.280 ( -3.275 0.297 0.000) 3.288 11.650 ( 1.830 -1.476 0.000) 2.351 11.670 ( 0.132 -2.775 0.000) 2.778 11.925 ( -0.879 4.307 0.000) 4.396 11.958 ( -2.708 3.204 0.000) 4.195 12.285 ( 4.078 3.213 0.000) 5.191 12.335 ( -0.399 -0.762 0.000) 0.860 12.886 ( 3.099 2.573 0.000) 4.028 12.942 ( -2.518 2.082 0.000) 3.267 13.340 ( 5.125 -0.445 0.000) 5.145 13.418 ( -2.329 -0.186 0.000) 2.336 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 14.205 38.677 0.000) 41.203 2.835 ( 36.537 31.696 0.000) 48.369 4.399 ( 13.816 11.580 0.000) 18.027 4.761 ( 7.517 -30.055 0.000) 30.981 5.136 ( 9.831 23.375 0.000) 25.358 5.993 ( -8.810 16.217 0.000) 18.455 6.216 ( -2.651 12.547 0.000) 12.824 6.350 ( -4.793 7.503 0.000) 8.903 6.491 ( 7.244 19.092 0.000) 20.420 6.969 ( -4.255 -12.901 0.000) 13.585 7.080 ( -0.642 -13.565 0.000) 13.580 7.256 ( 0.986 -4.069 0.000) 4.186 9.006 ( -7.106 -7.587 0.000) 10.395 9.163 ( -11.621 -11.990 0.000) 16.698 9.203 ( -8.705 -16.179 0.000) 18.372 9.303 ( -7.623 -14.117 0.000) 16.043 10.104 ( 7.088 -6.161 0.000) 9.392 10.323 ( -3.056 -0.514 0.000) 3.099 10.416 ( 2.847 -13.496 0.000) 13.793 10.553 ( -0.927 -6.016 0.000) 6.087 10.987 ( -5.246 -0.623 0.000) 5.283 11.001 ( -2.310 1.861 0.000) 2.966 11.091 ( -4.492 -2.368 0.000) 5.078 11.204 ( 5.568 -1.376 0.000) 5.736 11.249 ( -0.636 -1.568 0.000) 1.692 11.340 ( -6.921 5.300 0.000) 8.717 11.364 ( 2.700 -5.941 0.000) 6.526 11.566 ( -3.923 -0.005 0.000) 3.923 11.876 ( 5.575 4.877 0.000) 7.408 12.056 ( 8.210 -3.930 0.000) 9.103 12.088 ( 6.072 11.360 0.000) 12.881 12.463 ( -2.711 5.594 0.000) 6.216 12.759 ( 1.762 3.880 0.000) 4.262 13.008 ( 2.777 -2.182 0.000) 3.532 13.254 ( -0.279 1.893 0.000) 1.914 13.345 ( -2.829 1.448 0.000) 3.178 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 23.572 34.134 0.000) 41.482 3.651 ( 40.082 24.933 0.000) 47.204 4.780 ( 23.448 16.957 0.000) 28.937 4.969 ( 12.839 -27.650 0.000) 30.485 5.416 ( 17.119 14.595 0.000) 22.496 5.756 ( -13.176 16.299 0.000) 20.958 6.061 ( -13.605 13.992 0.000) 19.516 6.270 ( -0.369 6.345 0.000) 6.356 6.716 ( 12.972 14.762 0.000) 19.652 6.837 ( -9.070 -15.125 0.000) 17.636 7.070 ( -0.108 -11.280 0.000) 11.280 7.259 ( -1.373 -1.265 0.000) 1.867 8.828 ( -10.008 -7.412 0.000) 12.454 8.903 ( -13.445 -9.935 0.000) 16.718 9.000 ( -10.717 -13.479 0.000) 17.220 9.094 ( -12.164 -13.018 0.000) 17.817 10.244 ( -4.452 1.825 0.000) 4.812 10.278 ( 9.383 -5.545 0.000) 10.899 10.434 ( -1.795 -8.642 0.000) 8.827 10.515 ( -2.601 -4.475 0.000) 5.176 10.855 ( -7.818 -1.092 0.000) 7.894 10.960 ( -1.971 2.990 0.000) 3.581 10.997 ( -2.294 -4.110 0.000) 4.706 11.185 ( -5.657 5.407 0.000) 7.825 11.264 ( 0.915 -0.975 0.000) 1.337 11.341 ( 4.902 -3.788 0.000) 6.195 11.440 ( 4.779 -6.957 0.000) 8.440 11.493 ( -3.123 -3.877 0.000) 4.978 11.999 ( 5.668 4.592 0.000) 7.295 12.195 ( 3.064 10.302 0.000) 10.748 12.198 ( 5.720 -1.532 0.000) 5.921 12.387 ( -4.275 7.142 0.000) 8.324 12.810 ( 3.303 3.880 0.000) 5.095 13.085 ( 4.825 -2.400 0.000) 5.389 13.169 ( -6.396 3.193 0.000) 7.149 13.356 ( 2.565 -1.671 0.000) 3.061 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( 27.812 29.457 0.000) 40.512 4.307 ( 25.108 27.821 0.000) 37.475 5.079 ( -6.260 15.448 0.000) 16.668 5.221 ( 9.427 -17.388 0.000) 19.779 5.676 ( 19.264 13.288 0.000) 23.403 5.789 ( -10.033 11.139 0.000) 14.992 5.814 ( 18.607 7.443 0.000) 20.041 6.277 ( 0.279 0.839 0.000) 0.884 6.610 ( -13.325 -17.513 0.000) 22.006 6.955 ( 9.391 9.837 0.000) 13.600 7.088 ( 2.108 -7.629 0.000) 7.915 7.176 ( -7.049 3.481 0.000) 7.862 8.638 ( -8.314 -6.437 0.000) 10.515 8.661 ( -10.104 -6.953 0.000) 12.265 8.802 ( -8.638 -11.854 0.000) 14.667 8.861 ( -10.438 -11.680 0.000) 15.665 10.166 ( -2.886 3.384 0.000) 4.448 10.316 ( -6.110 -1.316 0.000) 6.250 10.469 ( -1.545 -3.524 0.000) 3.848 10.491 ( 8.459 -6.940 0.000) 10.942 10.696 ( -7.030 0.376 0.000) 7.040 10.911 ( -3.246 3.499 0.000) 4.773 11.026 ( 4.152 -7.295 0.000) 8.394 11.115 ( -0.907 4.246 0.000) 4.342 11.267 ( -0.835 0.889 0.000) 1.219 11.345 ( -4.261 -1.864 0.000) 4.651 11.497 ( 3.101 -8.802 0.000) 9.332 11.528 ( 3.378 -6.827 0.000) 7.617 12.053 ( -0.516 2.937 0.000) 2.981 12.163 ( -5.690 9.230 0.000) 10.843 12.301 ( 4.652 1.032 0.000) 4.765 12.336 ( -0.447 5.198 0.000) 5.217 12.885 ( 4.028 4.401 0.000) 5.966 13.066 ( -3.417 4.620 0.000) 5.746 13.195 ( 5.985 -2.446 0.000) 6.466 13.397 ( 1.047 -3.041 0.000) 3.216 ======================= Grid point 31 (17/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.050 ( 27.950 25.398 0.000) 37.766 4.531 ( -13.524 23.467 0.000) 27.085 4.899 ( 6.961 26.147 0.000) 27.057 5.169 ( -13.011 17.018 0.000) 21.422 5.833 ( 11.968 -13.806 0.000) 18.271 5.985 ( 3.499 -11.768 0.000) 12.277 6.261 ( 8.811 -2.533 0.000) 9.168 6.268 ( -1.149 -5.852 0.000) 5.964 6.417 ( 11.075 1.575 0.000) 11.187 6.860 ( -18.749 7.092 0.000) 20.045 7.144 ( 2.597 -2.048 0.000) 3.308 7.146 ( 2.861 5.253 0.000) 5.982 8.518 ( -3.292 -5.035 0.000) 6.015 8.521 ( -3.688 -4.865 0.000) 6.104 8.681 ( -2.820 -11.124 0.000) 11.476 8.703 ( -4.890 -10.832 0.000) 11.884 10.142 ( 0.743 3.333 0.000) 3.415 10.198 ( -4.752 1.644 0.000) 5.028 10.467 ( 1.564 -4.098 0.000) 4.387 10.530 ( -4.212 -6.431 0.000) 7.688 10.701 ( 6.924 2.830 0.000) 7.480 10.827 ( -5.239 3.064 0.000) 6.069 11.121 ( 4.613 -6.823 0.000) 8.236 11.141 ( 2.558 2.984 0.000) 3.930 11.230 ( -2.479 2.706 0.000) 3.670 11.246 ( -4.704 -3.637 0.000) 5.946 11.550 ( 1.781 -8.092 0.000) 8.286 11.564 ( 0.399 -6.982 0.000) 6.994 12.020 ( -1.317 4.849 0.000) 5.025 12.046 ( -4.351 7.560 0.000) 8.722 12.350 ( 1.276 1.759 0.000) 2.173 12.360 ( 0.940 0.557 0.000) 1.093 12.962 ( 3.444 5.390 0.000) 6.396 13.017 ( -2.193 5.563 0.000) 5.980 13.310 ( 5.150 -2.691 0.000) 5.811 13.386 ( -2.273 -3.092 0.000) 3.837 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.353 ( 11.157 38.400 0.000) 39.988 3.470 ( 27.314 31.546 0.000) 41.728 4.070 ( 20.397 -27.654 0.000) 34.363 4.097 ( 9.071 -35.820 0.000) 36.951 5.965 ( 3.977 42.358 0.000) 42.544 6.327 ( -7.206 16.130 0.000) 17.667 6.408 ( -3.445 6.026 0.000) 6.942 6.449 ( -3.976 1.867 0.000) 4.392 6.673 ( -3.867 -19.873 0.000) 20.245 6.695 ( -1.105 -21.768 0.000) 21.796 6.855 ( 4.746 16.624 0.000) 17.288 7.124 ( 3.017 -9.861 0.000) 10.312 8.900 ( -6.901 -2.112 0.000) 7.217 8.954 ( -6.829 -7.850 0.000) 10.405 9.018 ( -9.719 -2.232 0.000) 9.972 9.076 ( -7.866 -7.805 0.000) 11.081 10.066 ( 6.572 2.235 0.000) 6.942 10.184 ( 5.246 -9.232 0.000) 10.618 10.349 ( -1.442 2.998 0.000) 3.327 10.435 ( -0.704 -5.413 0.000) 5.458 10.993 ( -5.278 1.328 0.000) 5.442 11.036 ( -4.942 -2.784 0.000) 5.673 11.058 ( 0.035 3.841 0.000) 3.841 11.144 ( 3.170 -4.256 0.000) 5.307 11.227 ( 0.442 -0.029 0.000) 0.443 11.262 ( 1.321 -3.664 0.000) 3.894 11.444 ( -7.680 4.927 0.000) 9.124 11.530 ( -6.199 -3.394 0.000) 7.068 11.935 ( 7.073 2.214 0.000) 7.411 11.986 ( 8.847 -3.002 0.000) 9.343 12.321 ( 4.080 10.770 0.000) 11.517 12.478 ( 0.673 -4.080 0.000) 4.135 12.860 ( 1.823 5.523 0.000) 5.816 12.954 ( 2.333 -3.618 0.000) 4.305 13.300 ( -1.888 2.666 0.000) 3.267 13.345 ( -3.408 -1.407 0.000) 3.687 ======================= Grid point 38 (19/45) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.664 ( 19.347 35.213 0.000) 40.178 4.133 ( 35.750 23.774 0.000) 42.933 4.352 ( 16.016 -33.371 0.000) 37.015 4.588 ( 29.038 -20.872 0.000) 35.761 6.075 ( 1.248 30.953 0.000) 30.979 6.135 ( -5.389 24.864 0.000) 25.441 6.285 ( -9.673 7.370 0.000) 12.161 6.346 ( -4.803 0.865 0.000) 4.880 6.502 ( -11.716 -17.833 0.000) 21.337 6.728 ( 3.190 -23.640 0.000) 23.854 6.994 ( 8.025 12.558 0.000) 14.903 7.190 ( 2.890 -6.504 0.000) 7.118 8.730 ( -9.335 -1.484 0.000) 9.453 8.788 ( -9.131 -7.145 0.000) 11.594 8.796 ( -11.411 -0.547 0.000) 11.424 8.876 ( -11.077 -8.102 0.000) 13.723 10.226 ( 8.635 0.459 0.000) 8.647 10.289 ( 4.143 -5.564 0.000) 6.937 10.304 ( -2.867 4.223 0.000) 5.104 10.406 ( -2.122 -5.744 0.000) 6.124 10.857 ( -7.429 1.480 0.000) 7.575 10.913 ( -5.532 -3.914 0.000) 6.776 11.062 ( 0.201 7.002 0.000) 7.005 11.220 ( 3.977 -7.936 0.000) 8.877 11.261 ( 2.431 1.134 0.000) 2.683 11.296 ( -6.462 5.473 0.000) 8.468 11.319 ( 3.989 -4.693 0.000) 6.159 11.400 ( -6.686 -5.005 0.000) 8.352 12.073 ( 5.800 3.904 0.000) 6.992 12.153 ( 7.252 -3.519 0.000) 8.061 12.382 ( 0.722 7.404 0.000) 7.439 12.461 ( -2.712 -0.087 0.000) 2.713 12.915 ( 3.666 6.031 0.000) 7.058 13.022 ( 4.361 -4.277 0.000) 6.108 13.234 ( -3.991 3.418 0.000) 5.255 13.303 ( -0.438 -3.348 0.000) 3.377 ======================= Grid point 39 (20/45) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.098 ( 23.613 31.309 0.000) 39.215 4.712 ( 19.393 -29.609 0.000) 35.394 4.773 ( 25.758 19.866 0.000) 32.529 5.102 ( 17.888 -11.644 0.000) 21.344 5.845 ( -10.139 16.184 0.000) 19.098 6.069 ( -11.203 12.539 0.000) 16.814 6.225 ( -15.152 -19.333 0.000) 24.563 6.242 ( -5.804 -4.851 0.000) 7.564 6.346 ( 15.690 28.145 0.000) 32.223 6.830 ( 7.262 -18.751 0.000) 20.108 7.121 ( 2.980 6.894 0.000) 7.510 7.210 ( -1.153 -1.252 0.000) 1.702 8.558 ( -7.271 -0.955 0.000) 7.333 8.594 ( -8.374 0.344 0.000) 8.381 8.614 ( -7.681 -6.439 0.000) 10.023 8.670 ( -8.948 -7.034 0.000) 11.382 10.248 ( -2.348 5.007 0.000) 5.530 10.310 ( -1.744 1.187 0.000) 2.110 10.363 ( -1.855 -6.158 0.000) 6.431 10.370 ( 4.055 -4.774 0.000) 6.264 10.749 ( -1.609 4.799 0.000) 5.062 10.875 ( 2.084 -7.374 0.000) 7.663 11.043 ( -2.995 9.152 0.000) 9.630 11.211 ( -0.825 4.798 0.000) 4.868 11.250 ( -5.984 -9.477 0.000) 11.208 11.305 ( 1.492 3.158 0.000) 3.493 11.315 ( 2.646 -6.073 0.000) 6.624 11.396 ( 3.060 -5.884 0.000) 6.632 12.144 ( 1.432 6.048 0.000) 6.215 12.263 ( 3.627 -4.856 0.000) 6.061 12.322 ( -6.054 6.069 0.000) 8.573 12.388 ( -3.899 -0.350 0.000) 3.915 13.003 ( 4.929 6.739 0.000) 8.350 13.123 ( 5.583 -4.894 0.000) 7.424 13.179 ( -1.448 6.473 0.000) 6.633 13.307 ( 0.244 -5.831 0.000) 5.836 ======================= Grid point 40 (21/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.579 ( 23.772 26.951 0.000) 35.937 4.978 ( -11.451 20.445 0.000) 23.433 5.083 ( 15.887 -21.428 0.000) 26.675 5.224 ( 2.080 1.555 0.000) 2.597 5.814 ( 0.709 -0.318 0.000) 0.777 5.868 ( -7.772 13.107 0.000) 15.238 6.000 ( -1.405 -14.506 0.000) 14.574 6.112 ( -7.215 -10.073 0.000) 12.390 6.704 ( 18.768 17.577 0.000) 25.713 7.009 ( 9.781 -11.661 0.000) 15.220 7.026 ( -11.987 8.844 0.000) 14.896 7.164 ( -4.660 -3.697 0.000) 5.948 8.461 ( -2.191 -0.460 0.000) 2.239 8.474 ( -3.465 0.321 0.000) 3.480 8.510 ( -2.107 -5.573 0.000) 5.958 8.535 ( -4.338 -5.766 0.000) 7.216 10.223 ( 0.066 5.094 0.000) 5.095 10.254 ( -2.785 4.355 0.000) 5.170 10.346 ( 0.390 -6.858 0.000) 6.869 10.376 ( -2.006 -7.601 0.000) 7.862 10.814 ( 6.460 7.227 0.000) 9.693 10.946 ( -6.124 7.881 0.000) 9.981 10.969 ( 6.387 -8.021 0.000) 10.254 11.108 ( -7.326 -7.416 0.000) 10.424 11.247 ( 3.280 5.252 0.000) 6.192 11.304 ( -1.748 4.802 0.000) 5.110 11.380 ( 3.073 -7.931 0.000) 8.506 11.421 ( -0.646 -6.835 0.000) 6.866 12.155 ( 0.634 7.958 0.000) 7.983 12.203 ( -4.607 7.597 0.000) 8.884 12.303 ( 0.905 -5.970 0.000) 6.038 12.326 ( -1.979 -4.121 0.000) 4.571 13.096 ( 4.034 7.390 0.000) 8.419 13.154 ( -1.751 7.544 0.000) 7.745 13.229 ( 4.569 -5.491 0.000) 7.144 13.294 ( -1.856 -6.066 0.000) 6.344 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 29.282 29.282 29.282) 50.718 1.804 ( 29.282 29.282 29.282) 50.718 2.423 ( 39.301 39.301 39.301) 68.071 5.429 ( 0.229 0.229 0.229) 0.396 5.613 ( 3.305 3.305 3.305) 5.724 5.641 ( 3.101 3.101 3.101) 5.371 5.641 ( 3.101 3.101 3.101) 5.371 6.016 ( 0.140 0.140 0.140) 0.243 6.016 ( 0.140 0.140 0.140) 0.243 7.307 ( -2.615 -2.615 -2.615) 4.530 7.307 ( -1.757 -1.757 -1.757) 3.043 7.307 ( -1.757 -1.757 -1.757) 3.043 9.262 ( -6.803 -6.803 -6.803) 11.784 9.670 ( -14.631 -14.631 -14.631) 25.341 9.704 ( -8.955 -8.955 -8.955) 15.510 9.704 ( -8.955 -8.955 -8.955) 15.510 10.496 ( -3.142 -3.142 -3.142) 5.443 10.567 ( -6.681 -6.681 -6.681) 11.572 10.567 ( -6.681 -6.681 -6.681) 11.572 10.949 ( -4.636 -4.636 -4.636) 8.029 10.949 ( -4.636 -4.636 -4.636) 8.029 11.060 ( 1.116 1.116 1.116) 1.932 11.060 ( 1.116 1.116 1.116) 1.932 11.110 ( 2.687 2.687 2.687) 4.654 11.238 ( 1.951 1.951 1.951) 3.379 11.238 ( 1.951 1.951 1.951) 3.379 11.446 ( 6.214 6.214 6.214) 10.763 11.567 ( 0.359 0.359 0.359) 0.622 11.567 ( 0.359 0.359 0.359) 0.622 12.037 ( 3.428 3.428 3.428) 5.937 12.058 ( 4.669 4.669 4.669) 8.087 12.058 ( 4.669 4.669 4.669) 8.087 12.733 ( 0.578 0.578 0.578) 1.000 13.149 ( -0.813 -0.813 -0.813) 1.409 13.149 ( -0.813 -0.813 -0.813) 1.409 13.251 ( 2.305 2.305 2.305) 3.993 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 28.171 27.856 26.354) 47.583 2.429 ( 28.066 28.661 30.947) 50.665 3.558 ( 63.091 16.686 16.177) 67.235 5.287 ( -15.285 4.458 6.409) 17.164 5.388 ( -16.512 9.828 10.668) 21.978 5.799 ( 9.719 8.559 -8.373) 15.422 5.893 ( 13.260 -6.468 2.811) 15.019 6.062 ( 12.388 -7.873 6.753) 16.157 6.175 ( 10.341 2.013 -7.719) 13.061 7.192 ( -7.801 -0.159 -2.002) 8.055 7.254 ( -4.805 -0.479 -2.192) 5.303 7.273 ( -2.071 -3.596 -0.152) 4.152 9.090 ( -9.821 -7.741 -7.387) 14.524 9.330 ( -17.437 -12.521 -12.709) 24.947 9.443 ( -15.323 -8.599 -8.576) 19.552 9.496 ( -12.589 -9.834 -9.818) 18.751 10.295 ( -11.773 -1.492 4.645) 12.744 10.416 ( -4.840 3.491 -6.460) 8.795 10.556 ( -2.891 -6.728 -3.248) 8.011 10.741 ( -10.112 -0.498 -1.058) 10.179 10.906 ( -3.094 -6.097 -5.079) 8.517 11.026 ( -1.499 1.254 0.293) 1.976 11.072 ( -0.077 -0.942 2.657) 2.820 11.216 ( 3.786 2.244 -4.364) 6.199 11.227 ( 0.902 -2.370 8.192) 8.576 11.334 ( 4.057 3.740 -3.921) 6.769 11.495 ( -4.195 1.755 2.072) 4.997 11.579 ( 3.477 5.804 -1.486) 6.928 11.693 ( 10.238 -1.951 3.359) 10.950 12.021 ( 0.405 7.652 4.639) 8.957 12.106 ( 1.149 0.471 8.671) 8.760 12.287 ( 10.761 0.635 -1.950) 10.955 12.737 ( 0.417 1.581 1.695) 2.356 13.060 ( -4.690 0.071 0.893) 4.775 13.189 ( 2.287 -2.697 -1.398) 3.802 13.316 ( 3.392 1.812 -0.558) 3.886 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( 32.221 19.920 21.049) 43.337 3.011 ( 30.398 24.411 25.049) 46.339 4.504 ( 9.909 10.471 13.535) 19.775 4.891 ( -26.480 12.318 6.701) 29.964 5.198 ( 21.938 6.496 10.086) 25.004 6.040 ( 13.882 3.500 -8.094) 16.447 6.152 ( 12.003 -6.112 -0.851) 13.496 6.307 ( 9.260 -7.900 4.858) 13.105 6.460 ( 17.131 1.860 -6.063) 18.267 7.005 ( -10.492 2.143 -1.663) 10.837 7.085 ( -13.000 0.570 -0.684) 13.031 7.221 ( -3.507 -3.016 1.437) 4.844 8.891 ( -9.372 -9.706 -8.305) 15.844 9.017 ( -13.590 -11.336 -8.713) 19.726 9.152 ( -12.200 -6.326 -9.039) 16.448 9.236 ( -12.479 -8.044 -9.227) 17.480 10.112 ( -5.873 1.008 5.375) 8.026 10.346 ( -4.258 0.302 -2.213) 4.808 10.409 ( -7.571 1.760 1.226) 7.869 10.597 ( -5.772 2.333 -0.515) 6.247 10.871 ( 0.042 -8.122 -5.016) 9.546 11.008 ( -0.977 -2.830 -2.326) 3.792 11.060 ( -0.436 -0.340 2.645) 2.702 11.212 ( -1.109 1.667 1.151) 2.309 11.268 ( -0.069 0.980 1.833) 2.080 11.354 ( -4.261 0.385 1.700) 4.603 11.449 ( 2.520 6.192 -6.616) 9.405 11.624 ( 0.824 4.745 -2.888) 5.615 11.866 ( 5.836 -0.029 3.920) 7.030 12.031 ( -1.881 -0.272 7.319) 7.561 12.153 ( 6.445 4.634 6.586) 10.315 12.441 ( 4.176 -2.752 0.182) 5.005 12.772 ( 3.266 1.513 0.957) 3.725 12.990 ( -2.479 -1.104 1.228) 2.979 13.238 ( 2.761 -1.638 -1.467) 3.530 13.365 ( 1.222 1.494 -3.051) 3.610 ======================= Grid point 94 (25/45) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.533 ( 31.513 11.658 19.692) 38.946 3.629 ( 30.663 20.475 16.362) 40.338 4.167 ( -26.360 10.355 18.010) 33.562 4.299 ( -31.198 18.423 9.887) 37.556 6.001 ( 40.545 3.744 3.968) 40.910 6.302 ( 8.908 -2.083 -5.640) 10.747 6.343 ( 7.016 -5.995 -2.618) 9.593 6.449 ( 7.049 -2.747 -1.776) 7.771 6.643 ( -7.523 -2.330 -7.748) 11.048 6.706 ( -24.749 1.544 1.056) 24.819 6.909 ( 8.170 4.774 4.077) 10.303 7.111 ( -8.191 -0.469 3.072) 8.760 8.760 ( -2.695 -10.621 -7.810) 13.455 8.805 ( -6.997 -10.706 -6.513) 14.352 8.999 ( -2.853 -5.113 -9.365) 11.045 9.038 ( -6.509 -6.076 -8.841) 12.548 10.072 ( 1.870 1.103 5.216) 5.650 10.178 ( -8.263 0.021 3.865) 9.122 10.397 ( 2.850 3.897 -0.797) 4.893 10.483 ( -5.367 3.590 -0.239) 6.461 10.901 ( 2.662 -7.115 -4.260) 8.710 10.963 ( -3.160 -5.516 -2.983) 7.022 11.088 ( 3.225 1.213 1.787) 3.882 11.166 ( -3.705 1.633 1.818) 4.439 11.249 ( -0.739 2.536 0.879) 2.784 11.269 ( -2.809 1.162 1.496) 3.388 11.525 ( 4.196 5.764 -6.963) 9.965 11.601 ( -2.958 5.335 -5.172) 7.998 11.935 ( 2.214 0.342 5.678) 6.104 11.981 ( -2.442 -0.186 7.790) 8.166 12.320 ( 8.544 0.059 5.086) 9.943 12.447 ( -3.460 -3.095 2.947) 5.499 12.856 ( 4.683 0.168 0.712) 4.740 12.938 ( -3.254 -1.001 1.196) 3.609 13.302 ( 3.449 -0.086 -2.976) 4.556 13.359 ( -1.832 0.922 -3.835) 4.349 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 24.264 24.177 34.595) 48.683 3.183 ( 32.431 33.461 9.636) 47.584 4.133 ( 41.310 40.831 14.366) 59.833 5.365 ( -3.413 -1.886 3.175) 5.029 5.569 ( -8.004 3.771 14.087) 16.635 5.698 ( 13.580 -9.682 5.891) 17.687 5.892 ( -5.137 0.367 4.952) 7.144 6.030 ( 4.156 11.343 -6.729) 13.828 6.313 ( 13.316 10.504 -11.767) 20.643 7.120 ( -5.486 -7.451 1.938) 9.454 7.204 ( -2.270 -3.392 -0.408) 4.102 7.246 ( -3.275 -0.342 -2.349) 4.045 8.899 ( -11.219 -10.865 -9.231) 18.142 9.050 ( -14.233 -13.781 -10.061) 22.220 9.210 ( -13.453 -14.115 -7.851) 21.021 9.255 ( -13.150 -13.118 -10.357) 21.267 10.259 ( -7.169 -1.971 2.381) 7.807 10.390 ( 0.988 -6.360 -3.793) 7.471 10.502 ( -0.106 1.003 -2.581) 2.771 10.646 ( -7.624 -7.190 0.714) 10.504 10.801 ( -4.870 -4.042 -7.161) 9.557 11.037 ( -2.637 -0.030 6.193) 6.731 11.077 ( 0.154 -1.188 1.721) 2.096 11.173 ( 0.560 -0.085 5.925) 5.952 11.268 ( -0.710 1.695 -0.663) 1.954 11.381 ( 4.817 1.074 -1.382) 5.125 11.537 ( -2.328 2.168 1.819) 3.664 11.585 ( 5.136 -5.410 1.803) 7.674 11.796 ( 6.980 10.292 -2.985) 12.789 12.097 ( 1.986 2.830 6.454) 7.322 12.241 ( -0.338 9.569 3.481) 10.188 12.277 ( 5.865 -1.079 2.055) 6.307 12.770 ( 1.746 1.628 1.331) 2.733 13.067 ( -3.102 -0.576 -2.294) 3.900 13.132 ( 0.056 -1.365 -2.128) 2.529 13.347 ( 2.544 0.884 -1.144) 2.926 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 28.128 20.789 27.428) 44.449 3.721 ( 24.216 37.713 9.472) 45.809 4.808 ( 1.647 19.367 12.666) 23.200 5.192 ( -12.620 15.815 4.354) 20.696 5.415 ( 16.479 15.548 10.899) 25.141 5.919 ( 11.933 -13.217 1.672) 17.885 6.060 ( 13.388 -14.160 6.712) 20.610 6.159 ( 7.256 4.408 -6.355) 10.605 6.563 ( 9.276 5.082 -12.976) 16.741 6.994 ( -5.447 -2.907 4.637) 7.722 7.109 ( -10.846 1.963 -0.599) 11.038 7.176 ( -1.133 -1.238 1.164) 2.042 8.679 ( -9.716 -10.680 -10.199) 17.677 8.786 ( -11.943 -10.854 -6.778) 17.504 8.959 ( -10.596 -12.106 -9.072) 18.470 9.007 ( -11.095 -13.461 -10.120) 20.168 10.139 ( -4.211 1.448 2.868) 5.297 10.329 ( -6.141 -1.300 -1.570) 6.470 10.470 ( -3.501 2.162 -0.365) 4.131 10.596 ( 1.818 -1.988 -0.706) 2.785 10.708 ( -2.912 -7.137 -4.437) 8.894 10.962 ( -3.887 -0.444 3.781) 5.441 11.076 ( -0.005 1.299 2.882) 3.161 11.220 ( 3.258 -2.795 6.404) 7.710 11.261 ( -1.145 -0.212 -0.518) 1.274 11.378 ( -4.043 1.658 2.670) 5.121 11.544 ( 2.979 2.830 -4.427) 6.040 11.659 ( 2.001 -2.729 0.874) 3.496 11.921 ( 3.929 4.986 -1.544) 6.533 12.082 ( -3.176 5.880 6.181) 9.103 12.262 ( 2.975 5.808 5.339) 8.431 12.359 ( 2.350 -3.930 4.041) 6.107 12.817 ( 2.976 2.645 -0.206) 3.987 12.987 ( -3.064 0.992 -1.276) 3.464 13.191 ( 4.364 -2.743 -4.123) 6.601 13.383 ( 0.610 -0.136 -3.688) 3.741 ======================= Grid point 103 (28/45) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.820 ( 27.966 17.878 20.984) 39.269 4.156 ( 12.713 27.576 10.962) 32.283 4.486 ( -14.193 21.784 14.111) 29.583 4.763 ( -23.899 26.016 8.052) 36.233 6.104 ( 25.834 2.784 2.080) 26.067 6.179 ( 14.530 -7.756 2.115) 16.606 6.231 ( 8.321 -6.419 -0.058) 10.509 6.324 ( 9.664 -5.931 -2.987) 11.725 6.552 ( -9.205 -8.204 -6.937) 14.148 6.767 ( -23.036 4.309 1.562) 23.488 7.028 ( 6.753 7.151 2.997) 10.282 7.141 ( -3.335 3.102 2.249) 5.080 8.551 ( -2.324 -9.439 -8.833) 13.134 8.596 ( -6.465 -9.488 -6.863) 13.376 8.816 ( -3.225 -11.982 -9.848) 15.842 8.838 ( -5.221 -12.605 -9.726) 16.755 10.108 ( 1.360 2.156 2.840) 3.816 10.189 ( -6.365 0.842 1.877) 6.689 10.463 ( 2.287 1.607 -1.270) 3.070 10.540 ( -4.870 1.424 -1.151) 5.203 10.762 ( 5.624 -5.464 -1.112) 7.920 10.874 ( -5.127 -2.286 1.501) 5.811 11.107 ( 3.204 1.085 1.904) 3.882 11.191 ( -4.575 0.883 1.212) 4.815 11.281 ( 1.700 -0.641 4.638) 4.982 11.310 ( -2.036 2.145 2.561) 3.913 11.612 ( 3.434 2.000 -3.575) 5.345 11.665 ( -1.411 -0.214 -1.110) 1.808 11.953 ( 0.901 1.486 2.527) 3.067 12.002 ( -3.912 2.627 4.547) 6.548 12.339 ( 3.863 1.918 5.235) 6.783 12.384 ( -0.262 -1.536 4.714) 4.965 12.880 ( 3.155 2.131 -0.752) 3.881 12.937 ( -2.476 1.185 -0.681) 2.828 13.287 ( 4.762 -1.516 -5.168) 7.189 13.363 ( -2.574 -0.754 -5.009) 5.682 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( 20.867 29.321 26.721) 44.823 3.737 ( 37.959 24.622 8.762) 46.086 4.878 ( 22.928 13.607 9.738) 28.384 5.078 ( 11.629 -21.967 10.190) 26.863 5.483 ( 17.460 12.077 6.897) 22.322 5.817 ( -12.822 14.057 5.543) 19.817 6.094 ( -10.292 12.974 2.109) 16.694 6.219 ( -2.945 7.396 -3.900) 8.865 6.531 ( 6.180 7.874 -13.035) 16.435 6.960 ( -1.621 -6.003 6.507) 9.000 7.077 ( 0.187 -10.450 0.816) 10.483 7.238 ( -0.402 -0.794 -1.776) 1.987 8.688 ( -10.981 -9.145 -11.266) 18.197 8.817 ( -10.797 -9.714 -8.533) 16.845 8.929 ( -12.038 -12.561 -7.249) 18.848 9.001 ( -13.203 -11.702 -9.278) 19.934 10.208 ( 1.321 -2.905 -1.298) 3.445 10.305 ( 0.215 -1.751 -0.226) 1.779 10.431 ( 1.112 -6.370 1.684) 6.682 10.554 ( -3.775 -3.363 1.750) 5.350 10.755 ( -5.953 0.102 -7.279) 9.404 10.991 ( 1.264 -4.406 1.074) 4.708 11.065 ( -2.433 1.377 6.555) 7.127 11.202 ( -0.211 1.308 0.710) 1.503 11.301 ( -4.016 2.388 4.140) 6.243 11.372 ( 4.701 -2.097 2.003) 5.524 11.450 ( 5.047 -7.251 1.495) 8.960 11.552 ( -3.814 -1.516 4.897) 6.390 11.961 ( 4.538 5.618 -2.743) 7.725 12.164 ( 5.887 1.239 -0.094) 6.017 12.280 ( 4.396 4.625 5.055) 8.140 12.419 ( -2.165 6.710 2.443) 7.462 12.808 ( 2.660 2.638 -0.069) 3.747 13.027 ( 2.212 -2.327 -4.465) 5.500 13.157 ( -5.279 2.646 -2.293) 6.335 13.342 ( 0.512 -1.494 -1.172) 1.967 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( 24.942 26.109 22.096) 42.332 4.373 ( 25.105 27.059 6.477) 37.475 5.167 ( -4.455 9.533 8.404) 13.467 5.322 ( 7.759 -9.497 9.707) 15.640 5.720 ( 11.916 5.551 3.879) 13.706 5.849 ( -6.239 9.093 5.486) 12.317 5.866 ( 19.229 12.840 5.751) 23.826 6.226 ( 1.084 1.795 -5.031) 5.451 6.518 ( -7.601 -10.380 -8.186) 15.249 7.004 ( 4.886 4.590 3.395) 7.514 7.102 ( 1.711 -5.919 1.630) 6.373 7.183 ( -4.579 3.546 0.950) 5.869 8.494 ( -7.648 -7.217 -11.148) 15.325 8.602 ( -10.135 -7.441 -7.158) 14.468 8.710 ( -9.480 -11.880 -9.027) 17.678 8.751 ( -11.000 -11.238 -10.426) 18.868 10.171 ( -2.369 1.967 0.680) 3.153 10.300 ( -3.255 -1.511 -1.515) 3.895 10.433 ( -1.734 -4.190 -1.445) 4.759 10.537 ( 2.842 -5.656 1.248) 6.451 10.656 ( -2.282 3.148 -2.261) 4.498 10.998 ( -3.980 3.945 7.252) 9.165 11.052 ( 4.025 -5.546 2.780) 7.395 11.179 ( -0.406 1.798 5.369) 5.676 11.269 ( -0.827 0.798 0.652) 1.322 11.388 ( -3.347 -0.949 3.807) 5.157 11.524 ( 1.866 -5.294 1.562) 5.826 11.549 ( 3.739 -7.273 2.471) 8.542 12.012 ( 0.546 4.494 -2.229) 5.046 12.235 ( -3.738 8.095 4.855) 10.153 12.295 ( 2.284 -0.466 1.647) 2.854 12.399 ( 0.303 4.570 4.779) 6.620 12.872 ( 3.570 3.292 -1.345) 5.039 13.027 ( -2.010 2.770 -3.823) 5.131 13.142 ( 4.088 -1.890 -5.364) 7.004 13.351 ( -0.133 -3.095 -4.204) 5.222 ======================= Grid point 112 (31/45) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.233 ( 25.362 23.059 17.250) 38.373 4.651 ( -7.972 22.732 11.137) 26.539 4.977 ( 3.657 23.868 7.756) 25.362 5.236 ( -13.715 17.411 6.564) 23.115 5.867 ( 11.511 -13.584 3.069) 18.068 6.010 ( 3.266 -11.471 2.264) 12.140 6.225 ( 1.006 -4.454 -3.491) 5.748 6.262 ( -1.763 -9.097 -1.436) 9.377 6.438 ( 19.582 9.448 3.021) 21.951 6.881 ( -17.688 7.384 2.179) 19.291 7.152 ( 4.400 1.846 1.503) 5.003 7.187 ( 1.341 2.102 3.373) 4.195 8.401 ( -1.442 -5.475 -9.852) 11.363 8.442 ( -5.398 -5.804 -8.115) 11.344 8.573 ( -3.423 -11.306 -10.432) 15.759 8.589 ( -4.849 -11.247 -10.659) 16.237 10.153 ( 0.888 2.531 1.163) 2.924 10.208 ( -4.426 1.334 0.982) 4.726 10.433 ( 1.832 -4.216 -2.746) 5.355 10.497 ( -4.184 -5.604 -2.996) 7.609 10.749 ( 7.969 4.055 4.093) 9.834 10.897 ( -6.354 4.380 5.923) 9.728 11.125 ( 3.501 -0.905 1.867) 4.070 11.193 ( -1.883 -0.842 2.615) 3.331 11.251 ( 1.926 -0.139 4.414) 4.818 11.315 ( -3.309 -1.364 4.744) 5.943 11.568 ( 1.838 -6.263 1.217) 6.639 11.587 ( 0.194 -6.782 2.005) 7.075 12.016 ( 1.153 5.478 0.681) 5.640 12.095 ( -6.761 6.751 4.006) 10.360 12.365 ( 2.988 0.094 2.163) 3.690 12.401 ( -0.595 0.848 3.822) 3.960 12.941 ( 3.171 4.302 -2.101) 5.742 12.992 ( -1.882 4.363 -2.588) 5.410 13.243 ( 5.062 -2.910 -6.617) 8.824 13.323 ( -2.783 -3.283 -5.958) 7.350 ======================= Grid point 119 (32/45) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.870 ( 18.058 30.921 18.953) 40.515 4.202 ( 33.114 20.247 7.693) 39.568 4.516 ( 16.479 -26.462 14.408) 34.342 4.688 ( 27.017 -21.183 10.461) 35.890 6.107 ( -3.025 24.532 2.827) 24.879 6.133 ( -1.642 22.188 0.127) 22.249 6.291 ( -2.490 6.190 -2.891) 7.272 6.330 ( -9.207 5.702 1.362) 10.915 6.473 ( -9.773 -11.185 -3.482) 15.255 6.751 ( 3.577 -22.391 2.293) 22.790 7.018 ( 6.774 9.207 2.720) 11.750 7.183 ( 3.503 -5.627 -0.196) 6.631 8.578 ( -9.473 -1.101 -11.349) 14.824 8.645 ( -8.776 -7.103 -10.561) 15.459 8.772 ( -12.261 -2.472 -6.096) 13.914 8.816 ( -12.393 -6.303 -7.453) 15.776 10.184 ( 4.704 1.022 -1.790) 5.136 10.246 ( 2.116 -4.517 -2.075) 5.403 10.385 ( 0.110 2.305 4.494) 5.051 10.465 ( -1.737 -4.914 3.544) 6.303 10.799 ( -4.949 3.786 -4.258) 7.547 10.892 ( -2.633 -5.195 -1.106) 5.928 11.128 ( 1.343 4.804 4.690) 6.847 11.208 ( 2.746 -1.178 -0.434) 3.019 11.300 ( 3.080 -3.476 4.355) 6.366 11.315 ( 2.859 -3.599 1.635) 4.878 11.390 ( -5.438 3.963 6.151) 9.117 11.483 ( -6.333 -4.640 6.608) 10.262 12.051 ( 5.198 4.325 -1.743) 6.983 12.134 ( 6.974 -3.434 -1.523) 7.922 12.413 ( 2.695 6.362 2.679) 7.410 12.486 ( -0.081 -0.315 1.874) 1.902 12.885 ( 2.530 4.763 -2.461) 5.928 12.972 ( 2.413 -3.520 -4.007) 5.854 13.220 ( -4.557 3.537 -1.852) 6.059 13.291 ( -2.256 -3.343 -1.241) 4.220 ======================= Grid point 120 (33/45) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.272 ( 21.796 28.195 16.325) 39.199 4.781 ( 23.160 -4.501 6.601) 24.500 4.890 ( 20.011 -2.325 11.165) 23.032 5.182 ( 18.047 -12.956 7.889) 23.575 5.868 ( -10.430 14.725 2.144) 18.171 6.079 ( -10.482 11.107 0.849) 15.296 6.179 ( -8.040 -10.278 -3.100) 13.413 6.243 ( -10.478 -7.961 -1.038) 13.200 6.412 ( 14.292 25.100 5.828) 29.466 6.861 ( 7.700 -17.438 3.084) 19.310 7.136 ( 3.052 6.429 1.553) 7.284 7.222 ( 0.107 -1.101 1.423) 1.802 8.413 ( -6.453 -0.388 -11.486) 13.180 8.478 ( -7.492 -5.831 -10.337) 14.035 8.545 ( -9.821 -2.773 -8.092) 13.024 8.581 ( -10.438 -5.520 -9.298) 15.030 10.220 ( -0.335 2.834 -1.462) 3.207 10.269 ( 0.559 -1.805 -2.322) 2.994 10.375 ( -2.882 -0.655 1.183) 3.184 10.422 ( -1.873 -4.866 1.527) 5.433 10.758 ( 2.044 6.464 1.532) 6.950 10.904 ( 3.917 -7.894 3.075) 9.333 11.123 ( -2.475 8.136 6.899) 10.951 11.245 ( -0.543 2.443 1.528) 2.932 11.288 ( -1.400 -0.281 4.172) 4.409 11.343 ( -2.042 -3.107 4.099) 5.534 11.374 ( 0.733 -5.829 5.551) 8.083 11.413 ( 2.515 -5.510 1.751) 6.304 12.124 ( 2.184 6.541 -1.407) 7.038 12.246 ( 4.159 -4.758 -1.072) 6.410 12.380 ( -5.769 5.561 5.170) 9.536 12.442 ( -3.633 -0.486 4.845) 6.075 12.960 ( 4.657 5.104 -4.226) 8.100 13.045 ( 4.659 -2.509 -6.824) 8.635 13.156 ( -1.590 4.297 -3.175) 5.574 13.263 ( -0.980 -5.432 -4.096) 6.874 ======================= Grid point 121 (34/45) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.715 ( 21.976 24.670 13.014) 35.509 5.076 ( -8.619 19.203 9.254) 22.993 5.170 ( 14.937 -17.566 8.269) 24.496 5.305 ( 1.306 0.663 7.898) 8.033 5.823 ( 0.904 0.443 0.918) 1.363 5.884 ( -7.796 9.565 1.389) 12.418 5.995 ( -2.131 -13.491 -0.484) 13.667 6.094 ( -6.759 -8.755 -1.737) 11.196 6.752 ( 17.904 17.297 4.693) 25.333 7.045 ( 7.608 -8.725 3.699) 12.153 7.056 ( -8.695 6.997 2.808) 11.509 7.195 ( -4.036 -3.617 3.140) 6.263 8.339 ( -0.862 -0.569 -10.936) 10.985 8.368 ( -3.319 -1.944 -10.140) 10.845 8.403 ( -3.721 -4.700 -10.338) 11.951 8.422 ( -5.061 -5.155 -10.753) 12.954 10.219 ( 0.839 4.226 -0.026) 4.309 10.256 ( -2.183 3.430 0.186) 4.070 10.329 ( 0.131 -5.257 -1.115) 5.375 10.369 ( -3.062 -6.345 -0.871) 7.099 10.870 ( 7.756 7.253 5.027) 11.748 11.017 ( 1.841 -1.469 5.369) 5.863 11.026 ( -1.797 1.515 6.047) 6.488 11.163 ( -6.941 -5.157 4.656) 9.821 11.286 ( 2.300 4.268 3.750) 6.130 11.328 ( -1.088 3.790 2.364) 4.597 11.413 ( 2.245 -7.723 3.081) 8.612 11.443 ( -0.185 -6.938 2.015) 7.227 12.161 ( 2.337 8.195 0.864) 8.565 12.244 ( -6.064 7.340 3.712) 10.219 12.310 ( 2.423 -5.701 1.144) 6.299 12.366 ( -3.441 -4.309 3.706) 6.644 13.051 ( 3.952 6.119 -4.490) 8.557 13.103 ( -0.697 5.923 -4.985) 7.772 13.169 ( 3.500 -4.182 -5.867) 8.010 13.234 ( -2.332 -5.584 -5.780) 8.368 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 25.520 25.520 25.520) 44.202 3.454 ( 25.520 25.520 25.520) 44.202 4.598 ( 32.167 32.167 32.167) 55.716 5.436 ( 0.732 0.732 0.732) 1.268 5.842 ( 2.626 2.626 2.626) 4.548 5.842 ( 2.626 2.626 2.626) 4.548 5.896 ( 5.225 5.225 5.225) 9.050 6.047 ( 1.029 1.029 1.029) 1.783 6.047 ( 1.029 1.029 1.029) 1.783 7.119 ( -2.974 -2.974 -2.974) 5.151 7.197 ( -1.164 -1.164 -1.164) 2.016 7.197 ( -1.164 -1.164 -1.164) 2.016 8.671 ( -12.391 -12.391 -12.391) 21.463 8.833 ( -11.047 -11.047 -11.047) 19.133 8.995 ( -13.566 -13.566 -13.566) 23.498 8.995 ( -13.566 -13.566 -13.566) 23.498 10.290 ( -2.545 -2.545 -2.545) 4.408 10.290 ( -2.545 -2.545 -2.545) 4.408 10.503 ( 2.593 2.593 2.593) 4.491 10.632 ( -5.305 -5.305 -5.305) 9.188 10.632 ( -5.305 -5.305 -5.305) 9.188 11.123 ( 0.951 0.951 0.951) 1.647 11.123 ( 0.951 0.951 0.951) 1.647 11.217 ( 0.900 0.900 0.900) 1.558 11.331 ( 1.896 1.896 1.896) 3.284 11.331 ( 1.896 1.896 1.896) 3.284 11.607 ( 0.340 0.340 0.340) 0.589 11.607 ( 0.340 0.340 0.340) 0.589 11.789 ( 5.064 5.064 5.064) 8.771 12.215 ( 3.311 3.311 3.311) 5.735 12.325 ( 4.141 4.141 4.141) 7.172 12.325 ( 4.141 4.141 4.141) 7.172 12.799 ( 1.287 1.287 1.287) 2.229 13.040 ( -3.039 -3.039 -3.039) 5.264 13.040 ( -3.039 -3.039 -3.039) 5.264 13.334 ( -0.465 -0.465 -0.465) 0.805 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.845 ( 21.629 25.417 25.566) 42.041 4.030 ( 25.047 22.925 23.639) 41.373 5.150 ( -0.278 16.082 19.764) 25.482 5.335 ( -4.033 14.870 10.343) 18.557 5.698 ( 7.058 14.595 16.461) 23.104 5.921 ( 8.604 0.664 -6.103) 10.569 6.026 ( 8.566 -4.355 -1.606) 9.743 6.199 ( 6.447 -8.626 1.630) 10.891 6.290 ( 12.561 -1.700 -9.530) 15.858 7.038 ( -3.697 1.164 0.188) 3.881 7.113 ( -7.057 2.885 1.624) 7.795 7.211 ( 1.293 -0.431 1.708) 2.185 8.450 ( -8.802 -11.456 -11.477) 18.451 8.616 ( -10.656 -10.596 -9.613) 17.840 8.721 ( -11.709 -12.689 -13.591) 21.973 8.754 ( -10.676 -14.260 -14.158) 22.754 10.197 ( -3.346 -0.162 2.199) 4.008 10.282 ( -1.360 -1.194 -2.493) 3.081 10.464 ( -5.518 -0.534 -0.597) 5.576 10.565 ( -2.303 -0.782 -4.310) 4.949 10.620 ( 4.702 -3.753 -1.016) 6.101 11.043 ( -5.674 3.912 4.187) 8.064 11.156 ( 0.707 1.440 3.634) 3.972 11.232 ( 0.459 2.465 -1.309) 2.828 11.348 ( 2.248 -1.399 3.843) 4.667 11.421 ( 2.695 3.668 -0.729) 4.609 11.502 ( -5.700 3.424 3.542) 7.534 11.641 ( 0.326 2.051 -3.081) 3.715 11.931 ( 6.364 0.754 2.615) 6.921 12.211 ( -3.194 5.038 6.347) 8.710 12.388 ( 3.952 5.492 5.785) 8.903 12.440 ( 4.778 -1.000 3.493) 6.003 12.817 ( 0.850 1.170 0.380) 1.495 12.949 ( -2.650 -2.640 -2.339) 4.411 13.069 ( 3.032 -5.885 -7.126) 9.726 13.312 ( -2.030 -2.021 -3.056) 4.189 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.293 ( 22.408 19.866 22.079) 37.206 4.476 ( 17.073 20.520 22.386) 34.838 4.839 ( -16.134 17.219 18.458) 29.959 5.015 ( -21.075 20.995 17.798) 34.665 6.112 ( 9.411 -3.250 -4.998) 11.141 6.144 ( 6.050 -2.675 -4.063) 7.763 6.253 ( 15.345 0.923 0.039) 15.373 6.291 ( 7.979 -6.558 -0.367) 10.335 6.404 ( 5.057 -0.455 -4.042) 6.490 6.821 ( -19.324 4.799 4.110) 20.331 7.101 ( 6.057 5.323 4.484) 9.227 7.208 ( -2.761 2.985 4.056) 5.743 8.350 ( -0.669 -10.591 -10.375) 14.841 8.425 ( -7.582 -10.615 -9.364) 16.058 8.568 ( -3.167 -13.234 -13.921) 19.467 8.592 ( -5.173 -13.747 -13.921) 20.237 10.171 ( 0.859 0.257 2.943) 3.077 10.223 ( -3.834 -0.248 1.211) 4.028 10.429 ( 1.640 -0.667 -2.072) 2.725 10.492 ( -3.997 -1.396 -3.666) 5.601 10.755 ( 7.761 1.168 1.118) 7.928 10.911 ( -7.485 3.456 2.723) 8.682 11.178 ( 2.166 0.928 4.641) 5.205 11.229 ( -1.740 1.557 2.064) 3.116 11.364 ( -0.389 2.183 3.082) 3.797 11.386 ( -2.180 2.935 4.796) 6.030 11.518 ( 4.561 6.012 -5.331) 9.240 11.608 ( -3.588 4.482 -4.519) 7.306 12.025 ( 4.043 -0.401 4.348) 5.950 12.118 ( -5.255 0.827 6.436) 8.350 12.470 ( 3.515 2.507 6.559) 7.852 12.500 ( 0.882 -0.877 5.979) 6.107 12.851 ( 2.559 -0.190 -2.108) 3.321 12.905 ( -2.452 -1.990 -2.616) 4.101 13.154 ( 5.052 -4.482 -7.116) 9.811 13.250 ( -4.170 -3.007 -5.550) 7.566 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.264 ( 19.936 20.247 29.332) 40.838 4.555 ( 24.436 25.091 11.471) 36.854 5.375 ( -1.515 0.951 11.110) 11.254 5.587 ( 4.408 2.353 16.086) 16.844 5.810 ( 3.233 -1.330 4.929) 6.043 5.962 ( -0.063 -1.362 5.338) 5.510 6.055 ( 9.382 15.425 8.460) 19.938 6.091 ( 6.628 7.423 -5.199) 11.228 6.323 ( 1.365 -0.623 -9.896) 10.010 7.050 ( 1.638 1.064 1.272) 2.331 7.157 ( 0.477 -1.186 4.060) 4.257 7.228 ( 1.502 3.481 3.265) 5.003 8.256 ( -7.404 -7.683 -11.652) 15.800 8.416 ( -10.181 -9.189 -10.450) 17.242 8.466 ( -11.323 -12.044 -14.423) 21.939 8.485 ( -11.554 -11.377 -15.140) 22.184 10.197 ( -1.399 0.253 1.814) 2.305 10.264 ( -0.015 -0.820 -1.843) 2.017 10.410 ( -4.130 -3.157 -1.040) 5.302 10.484 ( -2.722 -4.425 -5.043) 7.241 10.681 ( 6.158 6.185 4.026) 9.612 11.118 ( 1.031 -0.715 4.679) 4.844 11.153 ( -0.852 2.199 6.051) 6.494 11.256 ( 1.863 -0.339 1.092) 2.186 11.326 ( -1.381 1.441 5.711) 6.049 11.462 ( 1.096 0.133 1.798) 2.110 11.543 ( -1.740 -1.267 1.281) 2.504 11.602 ( 1.955 -4.155 1.613) 4.868 11.996 ( 3.162 4.842 1.052) 5.878 12.321 ( 3.254 1.506 5.269) 6.373 12.397 ( -4.052 1.665 6.837) 8.120 12.505 ( 2.238 4.991 5.089) 7.471 12.834 ( 1.169 -0.238 -2.311) 2.601 12.923 ( 0.364 -1.416 -6.190) 6.360 12.982 ( -0.209 -0.207 -10.086) 10.091 13.253 ( -3.178 -3.920 -5.195) 7.242 ======================= Grid point 193 (39/45) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.665 ( 19.724 18.819 23.934) 36.277 4.922 ( 5.580 21.575 14.945) 26.832 5.197 ( -4.189 17.467 13.442) 22.435 5.421 ( -15.406 16.627 11.553) 25.441 5.933 ( 9.751 -11.497 2.979) 15.367 6.056 ( 1.485 -9.340 1.431) 9.565 6.129 ( 2.224 -3.706 -5.675) 7.134 6.194 ( -5.203 -9.155 -5.160) 11.727 6.558 ( 22.751 14.305 8.856) 28.296 6.947 ( -14.174 8.111 4.470) 16.931 7.205 ( 5.874 3.143 3.812) 7.676 7.274 ( 0.300 2.835 5.023) 5.776 8.174 ( -0.453 -6.966 -11.784) 13.696 8.240 ( -6.690 -7.772 -11.040) 15.068 8.299 ( -3.973 -12.279 -15.822) 20.418 8.319 ( -5.224 -12.419 -15.454) 20.503 10.188 ( 0.931 1.507 2.206) 2.830 10.232 ( -2.905 1.028 1.143) 3.286 10.380 ( 1.270 -3.391 -2.295) 4.287 10.428 ( -2.970 -4.167 -3.547) 6.226 10.841 ( 9.247 6.546 5.091) 12.421 11.020 ( -7.888 6.951 5.983) 12.097 11.195 ( 2.743 0.394 4.833) 5.572 11.253 ( -2.314 0.934 3.479) 4.281 11.357 ( 3.229 -1.670 4.928) 6.123 11.414 ( -2.847 -0.330 4.869) 5.650 11.573 ( 2.667 -1.828 -1.150) 3.431 11.615 ( -1.069 -3.758 -0.022) 3.907 12.059 ( 4.058 4.449 3.539) 6.985 12.192 ( -9.244 6.373 5.430) 12.472 12.448 ( 4.459 -3.236 6.193) 8.289 12.511 ( -1.548 0.203 6.955) 7.128 12.870 ( 2.256 1.571 -5.572) 6.213 12.910 ( -1.544 2.469 -5.914) 6.592 13.062 ( 6.053 -4.106 -10.339) 12.664 13.175 ( -4.843 -4.312 -8.044) 10.332 ======================= Grid point 201 (40/45) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.681 ( 18.655 21.177 22.800) 36.281 4.965 ( 23.212 10.086 11.570) 27.828 5.170 ( 14.782 -9.477 15.438) 23.381 5.400 ( 16.529 -15.906 13.234) 26.484 5.920 ( -10.042 10.836 2.747) 15.027 6.086 ( -6.328 4.119 -1.420) 7.683 6.114 ( -7.627 -1.058 -2.876) 8.219 6.186 ( -8.477 -5.580 -4.697) 11.183 6.563 ( 14.362 22.876 9.168) 28.524 6.945 ( 8.507 -13.810 5.080) 16.996 7.190 ( 2.947 6.025 4.147) 7.886 7.278 ( 2.492 -0.819 4.248) 4.993 8.166 ( -7.538 -0.485 -12.196) 14.345 8.245 ( -8.431 -7.569 -12.016) 16.515 8.305 ( -11.514 -3.114 -14.938) 19.116 8.324 ( -11.960 -4.706 -15.317) 19.995 10.212 ( 1.062 1.265 0.540) 1.738 10.242 ( 1.073 -1.487 -0.425) 1.882 10.378 ( -3.358 0.137 -0.987) 3.502 10.410 ( -3.831 -2.885 -2.103) 5.237 10.828 ( 6.260 8.308 5.371) 11.707 10.998 ( 6.019 -8.235 6.194) 11.933 11.252 ( 0.333 4.561 4.770) 6.608 11.268 ( 2.931 1.548 1.295) 3.559 11.385 ( -2.915 3.186 4.564) 6.283 11.436 ( 0.052 -1.836 4.534) 4.892 11.463 ( 0.762 -3.692 2.962) 4.795 11.510 ( -3.535 -5.457 6.461) 9.166 12.109 ( 3.918 6.465 0.249) 7.564 12.241 ( 5.782 -6.231 1.074) 8.568 12.505 ( -4.889 5.143 6.898) 9.896 12.560 ( -1.793 -0.017 6.337) 6.586 12.838 ( 2.403 1.527 -7.795) 8.298 12.881 ( 2.374 -2.269 -8.905) 9.491 13.049 ( -3.224 5.113 -7.045) 9.283 13.158 ( -3.764 -5.438 -6.119) 9.010 ======================= Grid point 202 (41/45) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.050 ( 17.893 19.441 19.202) 32.662 5.309 ( 0.618 16.654 12.988) 21.129 5.383 ( 10.577 -7.785 12.331) 18.015 5.519 ( -1.210 -2.384 12.573) 12.854 5.850 ( 1.081 0.493 1.700) 2.074 5.914 ( -6.923 3.043 1.426) 7.695 5.981 ( -3.875 -10.594 -0.888) 11.316 6.046 ( -5.356 -5.629 -3.013) 8.334 6.880 ( 15.981 16.259 7.699) 24.063 7.128 ( -0.619 3.383 4.250) 5.467 7.155 ( 2.205 -2.376 7.139) 7.841 7.287 ( -2.947 -3.326 5.856) 7.352 8.077 ( -0.828 -2.077 -14.249) 14.424 8.114 ( -3.445 -5.284 -14.629) 15.931 8.133 ( -5.553 -3.231 -15.182) 16.486 8.145 ( -5.702 -4.435 -15.908) 17.471 10.232 ( 1.477 2.760 1.296) 3.388 10.262 ( -0.112 1.425 0.449) 1.498 10.315 ( -1.232 -2.342 -0.215) 2.655 10.345 ( -2.837 -3.783 -1.236) 4.887 10.990 ( 9.355 7.929 6.746) 13.997 11.137 ( 6.883 -5.403 6.754) 11.054 11.172 ( -7.347 6.583 7.490) 12.386 11.266 ( -4.299 -0.880 5.402) 6.959 11.369 ( 1.403 3.302 3.642) 5.113 11.396 ( -1.402 0.148 4.248) 4.476 11.477 ( 0.926 -5.767 2.472) 6.342 11.494 ( -0.613 -6.891 2.825) 7.473 12.194 ( 5.254 8.181 2.240) 9.978 12.334 ( -6.065 4.638 4.595) 8.911 12.355 ( 2.313 -4.022 3.364) 5.731 12.464 ( -5.975 -4.755 5.664) 9.507 12.920 ( 4.372 3.263 -8.500) 10.100 12.969 ( 2.847 0.914 -7.884) 8.432 13.007 ( 0.176 0.398 -9.617) 9.626 13.084 ( -4.063 -4.683 -8.500) 10.521 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.816 ( 19.707 19.707 19.707) 34.133 4.816 ( 19.707 19.707 19.707) 34.133 5.548 ( 3.682 3.682 3.682) 6.377 5.865 ( 4.277 4.277 4.277) 7.408 5.911 ( 0.177 0.177 0.177) 0.307 5.911 ( 0.177 0.177 0.177) 0.307 6.055 ( -1.524 -1.524 -1.524) 2.640 6.055 ( -1.524 -1.524 -1.524) 2.640 6.415 ( 16.323 16.323 16.323) 28.272 7.081 ( 2.430 2.430 2.430) 4.209 7.272 ( 3.682 3.682 3.682) 6.377 7.272 ( 3.682 3.682 3.682) 6.377 8.057 ( -7.939 -7.939 -7.939) 13.751 8.186 ( -12.979 -12.979 -12.979) 22.480 8.186 ( -12.979 -12.979 -12.979) 22.480 8.212 ( -9.973 -9.973 -9.973) 17.274 10.235 ( 0.439 0.439 0.439) 0.760 10.235 ( 0.439 0.439 0.439) 0.760 10.389 ( -2.512 -2.512 -2.512) 4.350 10.389 ( -2.512 -2.512 -2.512) 4.350 10.793 ( 7.215 7.215 7.215) 12.496 11.220 ( 2.672 2.672 2.672) 4.628 11.220 ( 2.672 2.672 2.672) 4.628 11.278 ( 1.721 1.721 1.721) 2.981 11.439 ( 1.322 1.322 1.322) 2.290 11.439 ( 1.322 1.322 1.322) 2.290 11.581 ( -1.145 -1.145 -1.145) 1.983 11.581 ( -1.145 -1.145 -1.145) 1.983 12.054 ( 3.984 3.984 3.984) 6.900 12.433 ( 3.064 3.064 3.064) 5.307 12.534 ( 1.984 1.984 1.984) 3.437 12.534 ( 1.984 1.984 1.984) 3.437 12.796 ( -4.216 -4.216 -4.216) 7.302 12.796 ( -4.216 -4.216 -4.216) 7.302 12.832 ( -0.530 -0.530 -0.530) 0.918 13.148 ( -5.470 -5.470 -5.470) 9.474 ======================= Grid point 274 (43/45) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.110 ( 14.547 18.937 19.315) 30.713 5.236 ( 13.815 15.645 16.862) 26.832 5.461 ( -6.254 13.020 12.004) 18.781 5.664 ( -15.701 11.696 11.291) 22.601 5.951 ( 6.205 -2.169 -3.984) 7.686 5.999 ( 3.034 -3.703 -2.667) 5.480 6.066 ( -0.922 -7.025 -2.999) 7.694 6.069 ( -1.145 -3.525 -6.808) 7.751 6.775 ( 18.187 12.137 12.456) 25.164 7.064 ( -8.477 7.202 7.422) 13.372 7.297 ( 4.962 5.435 4.552) 8.653 7.372 ( 0.775 4.312 4.340) 6.167 7.955 ( -1.705 -8.867 -10.747) 14.037 7.990 ( -4.368 -14.116 -13.296) 19.878 8.013 ( -5.095 -14.647 -13.669) 20.672 8.035 ( -6.892 -9.835 -9.481) 15.301 10.233 ( 0.662 1.444 2.101) 2.634 10.251 ( -0.488 1.194 0.929) 1.589 10.346 ( -0.121 -1.831 -1.270) 2.232 10.365 ( -1.363 -2.155 -2.676) 3.696 10.964 ( 9.536 8.111 7.516) 14.602 11.144 ( -7.461 8.247 6.784) 13.027 11.299 ( 2.292 1.591 5.079) 5.795 11.319 ( 1.771 2.688 2.831) 4.286 11.433 ( 1.331 0.056 2.414) 2.758 11.488 ( -2.957 0.560 1.816) 3.515 11.522 ( 2.385 1.770 -3.368) 4.491 11.578 ( -1.781 -0.047 -3.232) 3.691 12.141 ( 5.381 2.940 4.180) 7.421 12.297 ( -10.190 4.400 4.989) 12.169 12.584 ( 4.708 -5.745 4.460) 8.664 12.649 ( 2.205 4.025 3.904) 6.025 12.699 ( -1.525 -7.235 -9.012) 11.657 12.751 ( -2.651 2.241 -6.828) 7.660 12.912 ( 5.926 -5.879 -4.354) 9.415 13.033 ( -6.017 -6.018 -5.917) 10.365 ======================= Grid point 283 (44/45) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.431 ( 13.480 13.898 18.027) 26.455 5.554 ( 11.102 14.033 11.018) 21.014 5.632 ( 3.737 0.273 11.698) 12.284 5.758 ( -3.218 -3.700 10.113) 11.239 5.884 ( 0.654 -0.051 1.496) 1.634 5.935 ( -3.364 -2.313 0.487) 4.112 5.964 ( -5.228 -5.959 -0.786) 7.966 5.978 ( -2.595 -1.529 -3.598) 4.692 7.038 ( 13.350 13.584 7.777) 20.572 7.218 ( 2.992 3.849 4.836) 6.867 7.315 ( -0.203 -1.373 8.378) 8.492 7.416 ( -2.049 -2.287 6.739) 7.406 7.775 ( -3.824 -4.302 -16.542) 17.515 7.815 ( -2.789 -5.400 -14.232) 15.475 7.828 ( -5.744 -2.667 -13.323) 14.752 7.876 ( -6.260 -5.982 -10.708) 13.771 10.265 ( 1.322 1.601 1.851) 2.782 10.276 ( 1.072 0.869 0.987) 1.697 10.317 ( -1.226 -0.852 0.210) 1.508 10.326 ( -1.370 -1.609 -0.623) 2.203 11.140 ( 9.674 8.991 8.324) 15.611 11.284 ( 6.021 -3.062 7.878) 10.378 11.314 ( -4.963 6.072 6.735) 10.337 11.371 ( 0.260 2.014 4.798) 5.210 11.430 ( 0.558 1.520 2.736) 3.180 11.472 ( -2.684 -1.843 2.879) 4.346 11.501 ( 1.055 -2.574 -0.038) 2.783 11.527 ( -1.616 -4.326 0.062) 4.619 12.231 ( 5.750 6.456 1.060) 8.710 12.392 ( -0.936 -3.981 0.510) 4.121 12.411 ( -5.127 0.138 0.778) 5.188 12.535 ( -8.146 -7.138 -2.080) 11.029 12.753 ( 5.751 4.036 -4.698) 8.452 12.819 ( 5.452 -2.244 -5.608) 8.137 12.844 ( -2.804 3.494 -5.674) 7.230 12.929 ( -4.963 -4.483 -6.279) 9.174 ======================= Grid point 364 (45/45) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.07e-04 4.07e-04 4.07e-04 4.07e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.737 ( 9.512 9.512 9.512) 16.476 5.737 ( 9.512 9.512 9.512) 16.476 5.802 ( 3.566 3.566 3.566) 6.176 5.873 ( -0.793 -0.793 -0.793) 1.373 5.903 ( -0.138 -0.138 -0.138) 0.238 5.903 ( -0.138 -0.138 -0.138) 0.238 5.942 ( -1.137 -1.137 -1.137) 1.969 5.942 ( -1.137 -1.137 -1.137) 1.969 7.197 ( 8.830 8.830 8.830) 15.294 7.319 ( 3.550 3.550 3.550) 6.149 7.464 ( -1.906 -1.906 -1.906) 3.301 7.464 ( -1.906 -1.906 -1.906) 3.301 7.553 ( -3.400 -3.400 -3.400) 5.889 7.553 ( -3.400 -3.400 -3.400) 5.889 7.640 ( -5.335 -5.335 -5.335) 9.241 7.705 ( -6.881 -6.881 -6.881) 11.918 10.297 ( 1.036 1.036 1.036) 1.794 10.297 ( 1.036 1.036 1.036) 1.794 10.318 ( -0.287 -0.287 -0.287) 0.498 10.318 ( -0.287 -0.287 -0.287) 0.498 11.312 ( 8.335 8.335 8.335) 14.436 11.423 ( 2.239 2.239 2.239) 3.877 11.431 ( 3.244 3.244 3.244) 5.618 11.431 ( 3.244 3.244 3.244) 5.618 11.475 ( 0.001 0.001 0.001) 0.003 11.475 ( 0.001 0.001 0.001) 0.003 11.505 ( -0.671 -0.671 -0.671) 1.162 11.505 ( -0.671 -0.671 -0.671) 1.162 12.249 ( 2.146 2.146 2.146) 3.717 12.361 ( -4.550 -4.550 -4.550) 7.880 12.361 ( -4.550 -4.550 -4.550) 7.880 12.387 ( -5.037 -5.037 -5.037) 8.724 12.773 ( 1.211 1.211 1.211) 2.098 12.773 ( 1.211 1.211 1.211) 2.098 12.789 ( 0.068 0.068 0.068) 0.119 12.841 ( -3.118 -3.118 -3.118) 5.400 =================== 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 3/26244 10.0 2330.897 2330.897 2330.897 0.000 0.000 -0.000 3/26244 20.0 4161.996 4161.996 4161.996 0.000 0.000 -0.000 3/26244 30.0 2505.182 2505.182 2505.182 0.000 0.000 -0.000 3/26244 40.0 1400.697 1400.697 1400.697 0.000 0.000 -0.000 3/26244 50.0 859.902 859.902 859.902 0.000 0.000 -0.000 3/26244 60.0 574.019 574.019 574.019 0.000 0.000 -0.000 3/26244 70.0 407.466 407.466 407.466 0.000 0.000 -0.000 3/26244 80.0 303.477 303.477 303.477 0.000 0.000 -0.000 3/26244 90.0 235.428 235.428 235.428 0.000 0.000 -0.000 3/26244 100.0 189.176 189.176 189.176 0.000 0.000 -0.000 3/26244 110.0 156.637 156.637 156.637 0.000 0.000 -0.000 3/26244 120.0 132.995 132.995 132.995 0.000 0.000 -0.000 3/26244 130.0 115.303 115.303 115.303 0.000 0.000 -0.000 3/26244 140.0 101.703 101.703 101.703 0.000 0.000 -0.000 3/26244 150.0 90.997 90.997 90.997 0.000 0.000 -0.000 3/26244 160.0 82.388 82.388 82.388 0.000 0.000 -0.000 3/26244 170.0 75.335 75.335 75.335 0.000 0.000 -0.000 3/26244 180.0 69.459 69.459 69.459 0.000 0.000 -0.000 3/26244 190.0 64.494 64.494 64.494 0.000 0.000 -0.000 3/26244 200.0 60.244 60.244 60.244 0.000 0.000 -0.000 3/26244 210.0 56.564 56.564 56.564 0.000 0.000 -0.000 3/26244 220.0 53.346 53.346 53.346 0.000 0.000 -0.000 3/26244 230.0 50.506 50.506 50.506 0.000 0.000 -0.000 3/26244 240.0 47.981 47.981 47.981 0.000 0.000 -0.000 3/26244 250.0 45.719 45.719 45.719 0.000 0.000 -0.000 3/26244 260.0 43.680 43.680 43.680 0.000 0.000 -0.000 3/26244 270.0 41.831 41.831 41.831 0.000 0.000 -0.000 3/26244 280.0 40.146 40.146 40.146 0.000 0.000 -0.000 3/26244 290.0 38.604 38.604 38.604 0.000 0.000 -0.000 3/26244 300.0 37.185 37.185 37.185 0.000 0.000 -0.000 3/26244 310.0 35.876 35.876 35.876 0.000 0.000 -0.000 3/26244 320.0 34.664 34.664 34.664 0.000 0.000 -0.000 3/26244 330.0 33.537 33.537 33.537 0.000 0.000 -0.000 3/26244 340.0 32.486 32.486 32.486 0.000 0.000 -0.000 3/26244 350.0 31.504 31.504 31.504 0.000 0.000 -0.000 3/26244 360.0 30.584 30.584 30.584 0.000 0.000 -0.000 3/26244 370.0 29.720 29.720 29.720 0.000 0.000 -0.000 3/26244 380.0 28.906 28.906 28.906 0.000 0.000 -0.000 3/26244 390.0 28.139 28.139 28.139 0.000 0.000 -0.000 3/26244 400.0 27.414 27.414 27.414 0.000 0.000 -0.000 3/26244 410.0 26.728 26.728 26.728 0.000 0.000 -0.000 3/26244 420.0 26.077 26.077 26.077 0.000 0.000 -0.000 3/26244 430.0 25.459 25.459 25.459 0.000 0.000 -0.000 3/26244 440.0 24.870 24.870 24.870 0.000 0.000 -0.000 3/26244 450.0 24.310 24.310 24.310 0.000 0.000 -0.000 3/26244 460.0 23.776 23.776 23.776 0.000 0.000 -0.000 3/26244 470.0 23.266 23.266 23.266 0.000 0.000 -0.000 3/26244 480.0 22.779 22.779 22.779 0.000 0.000 -0.000 3/26244 490.0 22.312 22.312 22.312 0.000 0.000 -0.000 3/26244 500.0 21.865 21.865 21.865 0.000 0.000 -0.000 3/26244 510.0 21.436 21.436 21.436 0.000 0.000 -0.000 3/26244 520.0 21.024 21.024 21.024 0.000 0.000 -0.000 3/26244 530.0 20.629 20.629 20.629 0.000 0.000 -0.000 3/26244 540.0 20.248 20.248 20.248 0.000 0.000 -0.000 3/26244 550.0 19.882 19.882 19.882 0.000 0.000 -0.000 3/26244 560.0 19.530 19.530 19.530 0.000 0.000 -0.000 3/26244 570.0 19.190 19.190 19.190 0.000 0.000 -0.000 3/26244 580.0 18.862 18.862 18.862 0.000 0.000 -0.000 3/26244 590.0 18.546 18.546 18.546 0.000 0.000 -0.000 3/26244 600.0 18.240 18.240 18.240 0.000 0.000 -0.000 3/26244 610.0 17.944 17.944 17.944 0.000 0.000 -0.000 3/26244 620.0 17.659 17.659 17.659 0.000 0.000 -0.000 3/26244 630.0 17.382 17.382 17.382 0.000 0.000 -0.000 3/26244 640.0 17.114 17.114 17.114 0.000 0.000 -0.000 3/26244 650.0 16.855 16.855 16.855 0.000 0.000 -0.000 3/26244 660.0 16.603 16.603 16.603 0.000 0.000 -0.000 3/26244 670.0 16.360 16.360 16.360 0.000 0.000 -0.000 3/26244 680.0 16.123 16.123 16.123 0.000 0.000 -0.000 3/26244 690.0 15.893 15.893 15.893 0.000 0.000 -0.000 3/26244 700.0 15.670 15.670 15.670 0.000 0.000 -0.000 3/26244 710.0 15.453 15.453 15.453 0.000 0.000 -0.000 3/26244 720.0 15.242 15.242 15.242 0.000 0.000 -0.000 3/26244 730.0 15.037 15.037 15.037 0.000 0.000 -0.000 3/26244 740.0 14.838 14.838 14.838 0.000 0.000 -0.000 3/26244 750.0 14.644 14.644 14.644 0.000 0.000 -0.000 3/26244 760.0 14.455 14.455 14.455 0.000 0.000 -0.000 3/26244 770.0 14.271 14.271 14.271 0.000 0.000 -0.000 3/26244 780.0 14.092 14.092 14.092 0.000 0.000 -0.000 3/26244 790.0 13.917 13.917 13.917 0.000 0.000 -0.000 3/26244 800.0 13.746 13.746 13.746 0.000 0.000 -0.000 3/26244 810.0 13.580 13.580 13.580 0.000 0.000 -0.000 3/26244 820.0 13.418 13.418 13.418 0.000 0.000 -0.000 3/26244 830.0 13.260 13.260 13.260 0.000 0.000 -0.000 3/26244 840.0 13.105 13.105 13.105 0.000 0.000 -0.000 3/26244 850.0 12.954 12.954 12.954 0.000 0.000 -0.000 3/26244 860.0 12.807 12.807 12.807 0.000 0.000 -0.000 3/26244 870.0 12.663 12.663 12.663 0.000 0.000 -0.000 3/26244 880.0 12.522 12.522 12.522 0.000 0.000 -0.000 3/26244 890.0 12.384 12.384 12.384 0.000 0.000 -0.000 3/26244 900.0 12.250 12.250 12.250 0.000 0.000 -0.000 3/26244 910.0 12.118 12.118 12.118 0.000 0.000 -0.000 3/26244 920.0 11.989 11.989 11.989 0.000 0.000 -0.000 3/26244 930.0 11.863 11.863 11.863 0.000 0.000 -0.000 3/26244 940.0 11.739 11.739 11.739 0.000 0.000 -0.000 3/26244 950.0 11.619 11.619 11.619 0.000 0.000 -0.000 3/26244 960.0 11.500 11.500 11.500 0.000 0.000 -0.000 3/26244 970.0 11.384 11.384 11.384 0.000 0.000 -0.000 3/26244 980.0 11.271 11.271 11.271 0.000 0.000 -0.000 3/26244 990.0 11.159 11.159 11.159 0.000 0.000 -0.000 3/26244 1000.0 11.050 11.050 11.050 0.000 0.000 -0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:02:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|