----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:36:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.608374865000000 4.608374865000000 2.749401680000000 b 4.608374865000000 -4.608374865000000 2.749401680000000 c 4.608374865000000 4.608374865000000 -2.749401680000000 Atomic positions (fractional): *1 O 0.00000000000000 0.72115832278137 0.72115832278137 15.999 2 O 0.72115832278137 0.00000000000000 0.72115832278137 15.999 3 O 0.27884167721863 0.00000000000000 0.27884167721863 15.999 4 O 0.00000000000000 0.27884167721863 0.27884167721863 15.999 *5 K 0.19207381388780 0.50000000000000 0.69207381388780 39.098 6 K 0.80792618611220 0.50000000000000 0.30792618611220 39.098 7 K 0.50000000000000 0.19207381388780 0.69207381388780 39.098 8 K 0.50000000000000 0.80792618611220 0.30792618611220 39.098 *9 Cu 0.13884286431814 0.13884286431814 0.27768572863627 63.546 10 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 11 Cu 0.86115713568186 0.86115713568186 0.72231427136373 63.546 12 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.216749730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216749730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.498803360000000 Atomic positions (fractional): *1 O 0.72115832278137 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.22115832278137 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.77884167721863 0.50000000000000 15.999 > 3 4 O 0.27884167721863 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.22115832278137 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.72115832278137 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.27884167721863 0.00000000000000 15.999 > 3 8 O 0.77884167721863 0.50000000000000 0.50000000000000 15.999 > 4 *9 K 0.50000000000000 0.19207381388780 0.00000000000000 39.098 > 5 10 K 0.50000000000000 0.80792618611220 0.00000000000000 39.098 > 6 11 K 0.69207381388780 0.00000000000000 0.50000000000000 39.098 > 7 12 K 0.30792618611220 0.00000000000000 0.50000000000000 39.098 > 8 13 K 0.00000000000000 0.69207381388780 0.50000000000000 39.098 > 5 14 K 0.00000000000000 0.30792618611220 0.50000000000000 39.098 > 6 15 K 0.19207381388780 0.50000000000000 0.00000000000000 39.098 > 7 16 K 0.80792618611220 0.50000000000000 0.00000000000000 39.098 > 8 *17 Cu 0.13884286431814 0.13884286431814 0.00000000000000 63.546 > 9 18 Cu 0.36115713568186 0.63884286431814 0.50000000000000 63.546 > 10 19 Cu 0.36115713568186 0.36115713568186 0.50000000000000 63.546 > 11 20 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 > 12 21 Cu 0.63884286431814 0.63884286431814 0.50000000000000 63.546 > 9 22 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 > 10 23 Cu 0.86115713568186 0.86115713568186 0.00000000000000 63.546 > 11 24 Cu 0.63884286431814 0.36115713568186 0.50000000000000 63.546 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.216749730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216749730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.997606720000000 Atomic positions (fractional): *1 O 0.72115832278137 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.72115832278137 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.22115832278137 0.25000000000000 15.999 > 2 4 O 0.50000000000000 0.22115832278137 0.75000000000000 15.999 > 2 5 O 0.50000000000000 0.77884167721863 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.77884167721863 0.75000000000000 15.999 > 3 7 O 0.27884167721863 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.27884167721863 0.00000000000000 0.50000000000000 15.999 > 4 9 O 0.22115832278137 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.22115832278137 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.72115832278137 0.00000000000000 15.999 > 2 12 O 0.00000000000000 0.72115832278137 0.50000000000000 15.999 > 2 13 O 0.00000000000000 0.27884167721863 0.00000000000000 15.999 > 3 14 O 0.00000000000000 0.27884167721863 0.50000000000000 15.999 > 3 15 O 0.77884167721863 0.50000000000000 0.25000000000000 15.999 > 4 16 O 0.77884167721863 0.50000000000000 0.75000000000000 15.999 > 4 *17 K 0.50000000000000 0.19207381388780 0.00000000000000 39.098 > 5 18 K 0.50000000000000 0.19207381388780 0.50000000000000 39.098 > 5 19 K 0.50000000000000 0.80792618611220 0.00000000000000 39.098 > 6 20 K 0.50000000000000 0.80792618611220 0.50000000000000 39.098 > 6 21 K 0.69207381388780 0.00000000000000 0.25000000000000 39.098 > 7 22 K 0.69207381388780 0.00000000000000 0.75000000000000 39.098 > 7 23 K 0.30792618611220 0.00000000000000 0.25000000000000 39.098 > 8 24 K 0.30792618611220 0.00000000000000 0.75000000000000 39.098 > 8 25 K 0.00000000000000 0.69207381388780 0.25000000000000 39.098 > 5 26 K 0.00000000000000 0.69207381388780 0.75000000000000 39.098 > 5 27 K 0.00000000000000 0.30792618611220 0.25000000000000 39.098 > 6 28 K 0.00000000000000 0.30792618611220 0.75000000000000 39.098 > 6 29 K 0.19207381388780 0.50000000000000 0.00000000000000 39.098 > 7 30 K 0.19207381388780 0.50000000000000 0.50000000000000 39.098 > 7 31 K 0.80792618611220 0.50000000000000 0.00000000000000 39.098 > 8 32 K 0.80792618611220 0.50000000000000 0.50000000000000 39.098 > 8 *33 Cu 0.13884286431814 0.13884286431814 0.00000000000000 63.546 > 9 34 Cu 0.13884286431814 0.13884286431814 0.50000000000000 63.546 > 9 35 Cu 0.36115713568186 0.63884286431814 0.25000000000000 63.546 > 10 36 Cu 0.36115713568186 0.63884286431814 0.75000000000000 63.546 > 10 37 Cu 0.36115713568186 0.36115713568186 0.25000000000000 63.546 > 11 38 Cu 0.36115713568186 0.36115713568186 0.75000000000000 63.546 > 11 39 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 > 12 40 Cu 0.13884286431814 0.86115713568186 0.50000000000000 63.546 > 12 41 Cu 0.63884286431814 0.63884286431814 0.25000000000000 63.546 > 9 42 Cu 0.63884286431814 0.63884286431814 0.75000000000000 63.546 > 9 43 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 > 10 44 Cu 0.86115713568186 0.13884286431814 0.50000000000000 63.546 > 10 45 Cu 0.86115713568186 0.86115713568186 0.00000000000000 63.546 > 11 46 Cu 0.86115713568186 0.86115713568186 0.50000000000000 63.546 > 11 47 Cu 0.63884286431814 0.36115713568186 0.25000000000000 63.546 > 12 48 Cu 0.63884286431814 0.36115713568186 0.75000000000000 63.546 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2336746 0.0000000 0.0000000 0.0000000 4.2336746 0.0000000 0.0000000 0.0000000 3.3093946 -------------------------- Born effective charges -------------------------- 1 O -1.8150212 0.0000000 0.0000000 0.0000000 -1.6151395 0.0000000 0.0000000 0.0000000 -0.8090323 2 O -1.6151395 0.0000000 0.0000000 0.0000000 -1.8150212 0.0000000 0.0000000 0.0000000 -0.8090323 3 O -1.6151395 0.0000000 0.0000000 0.0000000 -1.8150212 0.0000000 0.0000000 0.0000000 -0.8090323 4 O -1.8150212 0.0000000 0.0000000 0.0000000 -1.6151395 0.0000000 0.0000000 0.0000000 -0.8090323 5 K 1.3873131 0.0000000 0.0000000 0.0000000 1.0112120 0.0000000 0.0000000 0.0000000 1.3054146 6 K 1.3873131 0.0000000 0.0000000 0.0000000 1.0112120 0.0000000 0.0000000 0.0000000 1.3054146 7 K 1.0112120 0.0000000 0.0000000 0.0000000 1.3873131 0.0000000 0.0000000 0.0000000 1.3054146 8 K 1.0112120 0.0000000 0.0000000 0.0000000 1.3873131 0.0000000 0.0000000 0.0000000 1.3054146 9 Cu 0.5158178 -0.9515972 0.0000000 -0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 10 Cu 0.5158178 0.9515972 0.0000000 0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 11 Cu 0.5158178 -0.9515972 0.0000000 -0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 12 Cu 0.5158178 0.9515972 0.0000000 0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.102 Solver_block: 160 / 160 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.140 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:36:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.608374865000000 4.608374865000000 2.749401680000000 b 4.608374865000000 -4.608374865000000 2.749401680000000 c 4.608374865000000 4.608374865000000 -2.749401680000000 Atomic positions (fractional): 1 O 0.00000000000000 0.72115832278137 0.72115832278137 15.999 2 O 0.72115832278137 0.00000000000000 0.72115832278137 15.999 3 O 0.27884167721863 0.00000000000000 0.27884167721863 15.999 4 O 0.00000000000000 0.27884167721863 0.27884167721863 15.999 5 K 0.19207381388780 0.50000000000000 0.69207381388780 39.098 6 K 0.80792618611220 0.50000000000000 0.30792618611220 39.098 7 K 0.50000000000000 0.19207381388780 0.69207381388780 39.098 8 K 0.50000000000000 0.80792618611220 0.30792618611220 39.098 9 Cu 0.13884286431814 0.13884286431814 0.27768572863627 63.546 10 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 11 Cu 0.86115713568186 0.86115713568186 0.72231427136373 63.546 12 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.216749730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216749730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.997606720000000 Atomic positions (fractional): 1 O 0.72115832278137 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.72115832278137 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.22115832278137 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.22115832278137 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.77884167721863 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.77884167721863 0.75000000000000 15.999 > 5 7 O 0.27884167721863 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.27884167721863 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.22115832278137 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.22115832278137 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.72115832278137 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.72115832278137 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.27884167721863 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.27884167721863 0.50000000000000 15.999 > 5 15 O 0.77884167721863 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.77884167721863 0.50000000000000 0.75000000000000 15.999 > 7 17 K 0.50000000000000 0.19207381388780 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.19207381388780 0.50000000000000 39.098 > 17 19 K 0.50000000000000 0.80792618611220 0.00000000000000 39.098 > 19 20 K 0.50000000000000 0.80792618611220 0.50000000000000 39.098 > 19 21 K 0.69207381388780 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.69207381388780 0.00000000000000 0.75000000000000 39.098 > 21 23 K 0.30792618611220 0.00000000000000 0.25000000000000 39.098 > 23 24 K 0.30792618611220 0.00000000000000 0.75000000000000 39.098 > 23 25 K 0.00000000000000 0.69207381388780 0.25000000000000 39.098 > 17 26 K 0.00000000000000 0.69207381388780 0.75000000000000 39.098 > 17 27 K 0.00000000000000 0.30792618611220 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.30792618611220 0.75000000000000 39.098 > 19 29 K 0.19207381388780 0.50000000000000 0.00000000000000 39.098 > 21 30 K 0.19207381388780 0.50000000000000 0.50000000000000 39.098 > 21 31 K 0.80792618611220 0.50000000000000 0.00000000000000 39.098 > 23 32 K 0.80792618611220 0.50000000000000 0.50000000000000 39.098 > 23 33 Cu 0.13884286431814 0.13884286431814 0.00000000000000 63.546 > 33 34 Cu 0.13884286431814 0.13884286431814 0.50000000000000 63.546 > 33 35 Cu 0.36115713568186 0.63884286431814 0.25000000000000 63.546 > 35 36 Cu 0.36115713568186 0.63884286431814 0.75000000000000 63.546 > 35 37 Cu 0.36115713568186 0.36115713568186 0.25000000000000 63.546 > 37 38 Cu 0.36115713568186 0.36115713568186 0.75000000000000 63.546 > 37 39 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 > 39 40 Cu 0.13884286431814 0.86115713568186 0.50000000000000 63.546 > 39 41 Cu 0.63884286431814 0.63884286431814 0.25000000000000 63.546 > 33 42 Cu 0.63884286431814 0.63884286431814 0.75000000000000 63.546 > 33 43 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 > 35 44 Cu 0.86115713568186 0.13884286431814 0.50000000000000 63.546 > 35 45 Cu 0.86115713568186 0.86115713568186 0.00000000000000 63.546 > 37 46 Cu 0.86115713568186 0.86115713568186 0.50000000000000 63.546 > 37 47 Cu 0.63884286431814 0.36115713568186 0.25000000000000 63.546 > 39 48 Cu 0.63884286431814 0.36115713568186 0.75000000000000 63.546 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2336746 0.0000000 0.0000000 0.0000000 4.2336746 0.0000000 0.0000000 0.0000000 3.3093946 -------------------------- Born effective charges -------------------------- 1 O -1.8150212 0.0000000 0.0000000 0.0000000 -1.6151395 0.0000000 0.0000000 0.0000000 -0.8090323 2 O -1.6151395 0.0000000 0.0000000 0.0000000 -1.8150212 0.0000000 0.0000000 0.0000000 -0.8090323 3 O -1.6151395 0.0000000 0.0000000 0.0000000 -1.8150212 0.0000000 0.0000000 0.0000000 -0.8090323 4 O -1.8150212 0.0000000 0.0000000 0.0000000 -1.6151395 0.0000000 0.0000000 0.0000000 -0.8090323 5 K 1.3873131 0.0000000 0.0000000 0.0000000 1.0112120 0.0000000 0.0000000 0.0000000 1.3054146 6 K 1.3873131 0.0000000 0.0000000 0.0000000 1.0112120 0.0000000 0.0000000 0.0000000 1.3054146 7 K 1.0112120 0.0000000 0.0000000 0.0000000 1.3873131 0.0000000 0.0000000 0.0000000 1.3054146 8 K 1.0112120 0.0000000 0.0000000 0.0000000 1.3873131 0.0000000 0.0000000 0.0000000 1.3054146 9 Cu 0.5158178 -0.9515972 0.0000000 -0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 10 Cu 0.5158178 0.9515972 0.0000000 0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 11 Cu 0.5158178 -0.9515972 0.0000000 -0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 12 Cu 0.5158178 0.9515972 0.0000000 0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.608374865000000 4.608374865000000 2.749401680000000 b 4.608374865000000 -4.608374865000000 2.749401680000000 c 4.608374865000000 4.608374865000000 -2.749401680000000 Atomic positions (fractional): 1 O 0.00000000000000 0.72115832278137 0.72115832278137 15.999 2 O 0.72115832278137 0.00000000000000 0.72115832278137 15.999 3 O 0.27884167721863 0.00000000000000 0.27884167721863 15.999 4 O 0.00000000000000 0.27884167721863 0.27884167721863 15.999 5 K 0.19207381388780 0.50000000000000 0.69207381388780 39.098 6 K 0.80792618611220 0.50000000000000 0.30792618611220 39.098 7 K 0.50000000000000 0.19207381388780 0.69207381388780 39.098 8 K 0.50000000000000 0.80792618611220 0.30792618611220 39.098 9 Cu 0.13884286431814 0.13884286431814 0.27768572863627 63.546 10 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 11 Cu 0.86115713568186 0.86115713568186 0.72231427136373 63.546 12 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.216749730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216749730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.997606720000000 Atomic positions (fractional): 1 O 0.72115832278137 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.72115832278137 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.22115832278137 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.22115832278137 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.77884167721863 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.77884167721863 0.75000000000000 15.999 > 5 7 O 0.27884167721863 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.27884167721863 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.22115832278137 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.22115832278137 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.72115832278137 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.72115832278137 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.27884167721863 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.27884167721863 0.50000000000000 15.999 > 5 15 O 0.77884167721863 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.77884167721863 0.50000000000000 0.75000000000000 15.999 > 7 17 K 0.50000000000000 0.19207381388780 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.19207381388780 0.50000000000000 39.098 > 17 19 K 0.50000000000000 0.80792618611220 0.00000000000000 39.098 > 19 20 K 0.50000000000000 0.80792618611220 0.50000000000000 39.098 > 19 21 K 0.69207381388780 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.69207381388780 0.00000000000000 0.75000000000000 39.098 > 21 23 K 0.30792618611220 0.00000000000000 0.25000000000000 39.098 > 23 24 K 0.30792618611220 0.00000000000000 0.75000000000000 39.098 > 23 25 K 0.00000000000000 0.69207381388780 0.25000000000000 39.098 > 17 26 K 0.00000000000000 0.69207381388780 0.75000000000000 39.098 > 17 27 K 0.00000000000000 0.30792618611220 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.30792618611220 0.75000000000000 39.098 > 19 29 K 0.19207381388780 0.50000000000000 0.00000000000000 39.098 > 21 30 K 0.19207381388780 0.50000000000000 0.50000000000000 39.098 > 21 31 K 0.80792618611220 0.50000000000000 0.00000000000000 39.098 > 23 32 K 0.80792618611220 0.50000000000000 0.50000000000000 39.098 > 23 33 Cu 0.13884286431814 0.13884286431814 0.00000000000000 63.546 > 33 34 Cu 0.13884286431814 0.13884286431814 0.50000000000000 63.546 > 33 35 Cu 0.36115713568186 0.63884286431814 0.25000000000000 63.546 > 35 36 Cu 0.36115713568186 0.63884286431814 0.75000000000000 63.546 > 35 37 Cu 0.36115713568186 0.36115713568186 0.25000000000000 63.546 > 37 38 Cu 0.36115713568186 0.36115713568186 0.75000000000000 63.546 > 37 39 Cu 0.13884286431814 0.86115713568186 0.00000000000000 63.546 > 39 40 Cu 0.13884286431814 0.86115713568186 0.50000000000000 63.546 > 39 41 Cu 0.63884286431814 0.63884286431814 0.25000000000000 63.546 > 33 42 Cu 0.63884286431814 0.63884286431814 0.75000000000000 63.546 > 33 43 Cu 0.86115713568186 0.13884286431814 0.00000000000000 63.546 > 35 44 Cu 0.86115713568186 0.13884286431814 0.50000000000000 63.546 > 35 45 Cu 0.86115713568186 0.86115713568186 0.00000000000000 63.546 > 37 46 Cu 0.86115713568186 0.86115713568186 0.50000000000000 63.546 > 37 47 Cu 0.63884286431814 0.36115713568186 0.25000000000000 63.546 > 39 48 Cu 0.63884286431814 0.36115713568186 0.75000000000000 63.546 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2336746 0.0000000 0.0000000 0.0000000 4.2336746 0.0000000 0.0000000 0.0000000 3.3093946 -------------------------- Born effective charges -------------------------- 1 O -1.8150212 0.0000000 0.0000000 0.0000000 -1.6151395 0.0000000 0.0000000 0.0000000 -0.8090323 2 O -1.6151395 0.0000000 0.0000000 0.0000000 -1.8150212 0.0000000 0.0000000 0.0000000 -0.8090323 3 O -1.6151395 0.0000000 0.0000000 0.0000000 -1.8150212 0.0000000 0.0000000 0.0000000 -0.8090323 4 O -1.8150212 0.0000000 0.0000000 0.0000000 -1.6151395 0.0000000 0.0000000 0.0000000 -0.8090323 5 K 1.3873131 0.0000000 0.0000000 0.0000000 1.0112120 0.0000000 0.0000000 0.0000000 1.3054146 6 K 1.3873131 0.0000000 0.0000000 0.0000000 1.0112120 0.0000000 0.0000000 0.0000000 1.3054146 7 K 1.0112120 0.0000000 0.0000000 0.0000000 1.3873131 0.0000000 0.0000000 0.0000000 1.3054146 8 K 1.0112120 0.0000000 0.0000000 0.0000000 1.3873131 0.0000000 0.0000000 0.0000000 1.3054146 9 Cu 0.5158178 -0.9515972 0.0000000 -0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 10 Cu 0.5158178 0.9515972 0.0000000 0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 11 Cu 0.5158178 -0.9515972 0.0000000 -0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 12 Cu 0.5158178 0.9515972 0.0000000 0.9515972 0.5158178 0.0000000 0.0000000 0.0000000 -0.4963822 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 90 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 9 9 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 15.933 ( 0.000 0.000 0.000) 0.000 15.933 ( 0.000 0.000 0.000) 0.000 16.300 ( 0.000 0.000 0.000) 0.000 16.974 ( 0.000 0.000 0.000) 0.000 17.291 ( 0.000 0.000 0.000) 0.000 18.326 ( 0.000 0.000 0.000) 0.000 18.326 ( 0.000 0.000 0.000) 0.000 18.445 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 10.483 10.483 0.000) 14.826 0.553 ( 12.878 12.878 0.000) 18.212 1.229 ( 26.056 26.056 0.000) 36.849 1.667 ( -3.814 -3.814 0.000) 5.393 1.911 ( 6.888 6.888 0.000) 9.742 2.189 ( -6.002 -6.002 0.000) 8.487 2.795 ( 3.038 3.038 0.000) 4.297 2.907 ( 11.693 11.693 0.000) 16.536 3.353 ( -2.873 -2.873 0.000) 4.063 3.667 ( 1.798 1.798 0.000) 2.543 3.762 ( -12.776 -12.776 0.000) 18.068 3.809 ( 4.109 4.109 0.000) 5.812 3.827 ( -1.605 -1.605 0.000) 2.270 4.062 ( -6.772 -6.772 0.000) 9.577 4.270 ( -1.960 -1.960 0.000) 2.772 4.444 ( -5.322 -5.322 0.000) 7.526 4.537 ( 2.685 2.685 0.000) 3.797 4.584 ( -2.620 -2.620 0.000) 3.705 4.669 ( -4.269 -4.269 0.000) 6.038 4.752 ( 7.516 7.516 0.000) 10.630 5.108 ( 3.276 3.276 0.000) 4.633 5.248 ( 3.564 3.564 0.000) 5.040 5.800 ( -0.399 -0.399 0.000) 0.564 5.888 ( -6.217 -6.217 0.000) 8.792 6.179 ( -1.000 -1.000 0.000) 1.414 7.340 ( -0.472 -0.472 0.000) 0.668 7.363 ( 0.437 0.437 0.000) 0.618 8.453 ( 0.492 0.492 0.000) 0.695 15.814 ( -4.302 -4.302 0.000) 6.084 15.902 ( -0.287 -0.287 0.000) 0.406 16.493 ( 6.431 6.431 0.000) 9.094 17.078 ( 3.730 3.730 0.000) 5.276 17.234 ( -2.072 -2.072 0.000) 2.931 18.324 ( -0.079 -0.079 0.000) 0.111 18.483 ( 1.502 1.502 0.000) 2.125 19.209 ( -1.063 -1.063 0.000) 1.504 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 7.483 7.483 0.000) 10.583 1.071 ( 9.498 9.498 0.000) 13.431 1.448 ( -5.264 -5.264 0.000) 7.445 1.842 ( -7.560 -7.560 0.000) 10.692 2.115 ( 12.374 12.374 0.000) 17.499 2.263 ( 7.359 7.359 0.000) 10.407 2.947 ( 2.880 2.880 0.000) 4.073 3.145 ( -3.599 -3.599 0.000) 5.090 3.245 ( -9.191 -9.191 0.000) 12.998 3.528 ( 12.010 12.010 0.000) 16.984 3.735 ( 0.833 0.833 0.000) 1.179 3.764 ( -0.922 -0.922 0.000) 1.304 3.833 ( -1.275 -1.275 0.000) 1.803 3.934 ( -2.135 -2.135 0.000) 3.019 4.215 ( -0.605 -0.605 0.000) 0.856 4.256 ( -1.353 -1.353 0.000) 1.913 4.409 ( -5.525 -5.525 0.000) 7.814 4.502 ( -2.102 -2.102 0.000) 2.973 4.621 ( 1.022 1.022 0.000) 1.445 4.982 ( 2.809 2.809 0.000) 3.972 5.170 ( 0.090 0.090 0.000) 0.127 5.366 ( 1.632 1.632 0.000) 2.308 5.630 ( -4.048 -4.048 0.000) 5.724 5.782 ( -0.335 -0.335 0.000) 0.474 6.137 ( -0.664 -0.664 0.000) 0.939 7.321 ( -0.281 -0.281 0.000) 0.397 7.381 ( 0.262 0.262 0.000) 0.371 8.473 ( 0.293 0.293 0.000) 0.414 15.659 ( -2.121 -2.121 0.000) 2.999 15.928 ( 0.885 0.885 0.000) 1.251 16.689 ( 1.794 1.794 0.000) 2.537 17.182 ( 0.005 0.005 0.000) 0.007 17.212 ( 1.826 1.826 0.000) 2.583 18.320 ( -0.063 -0.063 0.000) 0.089 18.543 ( 0.908 0.908 0.000) 1.284 19.160 ( -0.861 -0.861 0.000) 1.217 ======================= Grid point 5 (4/60) ======================= q-point: (-0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -0.000 -9.066 -11.120) 14.347 0.954 ( -0.000 -24.749 -9.293) 26.436 1.835 ( 0.000 -7.375 -35.306) 36.069 2.204 ( 0.000 4.581 -11.665) 12.532 2.303 ( 0.000 0.772 -16.927) 16.945 2.536 ( -0.000 -8.099 -13.100) 15.401 2.729 ( -0.000 -1.343 0.366) 1.392 2.816 ( -0.000 -4.607 -5.857) 7.452 3.377 ( 0.000 0.529 -0.655) 0.842 3.455 ( -0.000 -3.338 1.140) 3.527 3.731 ( -0.000 -3.182 0.273) 3.194 3.824 ( 0.000 1.501 1.146) 1.888 3.908 ( 0.000 9.048 7.636) 11.840 4.030 ( -0.000 -0.119 7.030) 7.031 4.203 ( 0.000 12.518 -1.046) 12.562 4.390 ( 0.000 7.731 2.491) 8.122 4.460 ( 0.000 3.833 2.142) 4.391 4.696 ( -0.000 -2.809 -4.503) 5.307 4.842 ( -0.000 -6.893 -4.265) 8.106 5.038 ( 0.000 1.562 -6.122) 6.318 5.081 ( 0.000 0.176 -1.765) 1.774 5.317 ( -0.000 -3.062 -3.493) 4.645 5.782 ( 0.000 3.007 -0.534) 3.054 5.867 ( -0.000 -2.005 1.562) 2.542 6.138 ( -0.000 -0.232 1.385) 1.404 7.448 ( 0.000 -0.322 -3.753) 3.767 7.467 ( 0.000 -1.548 -4.025) 4.312 8.890 ( 0.000 13.101 -4.055) 13.715 15.844 ( 0.000 6.187 -0.254) 6.192 15.962 ( -0.000 -2.069 -0.338) 2.096 16.365 ( -0.000 -4.596 0.414) 4.615 17.044 ( -0.000 -4.491 -0.484) 4.517 17.183 ( 0.000 4.548 2.139) 5.026 18.329 ( 0.000 0.483 -0.431) 0.647 18.514 ( 0.000 -0.661 -2.760) 2.838 18.630 ( -0.000 -18.499 8.303) 20.276 ======================= Grid point 7 (5/60) ======================= q-point: (-0.21 -0.01 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 13.835 7.123 -6.679) 16.934 1.524 ( 13.578 9.752 -10.611) 19.800 2.067 ( -0.624 -0.513 -17.946) 17.964 2.122 ( 4.284 0.190 -14.299) 14.928 2.343 ( 4.390 -8.196 -14.577) 17.289 2.413 ( 4.144 -4.017 -12.018) 13.332 2.829 ( 1.462 6.158 -0.117) 6.331 3.196 ( 1.202 0.205 -2.179) 2.497 3.343 ( 6.199 8.174 -1.774) 10.411 3.542 ( 1.930 4.253 1.092) 4.796 3.709 ( -8.667 0.227 1.543) 8.806 3.772 ( -5.360 2.098 0.918) 5.829 3.797 ( -2.420 -1.676 -1.187) 3.174 3.967 ( -0.457 0.118 -2.944) 2.981 4.016 ( 1.846 -4.245 2.701) 5.359 4.134 ( -4.411 -5.120 6.474) 9.358 4.367 ( -4.228 -1.749 3.832) 5.969 4.723 ( -0.996 -0.705 -4.804) 4.957 4.867 ( -6.479 -0.195 -5.430) 8.456 5.008 ( 4.274 0.220 -1.712) 4.609 5.165 ( 1.977 2.083 -2.270) 3.660 5.383 ( 3.350 -1.752 -1.282) 3.992 5.715 ( -4.266 -0.748 -0.704) 4.388 5.818 ( -0.971 -2.442 -0.209) 2.637 6.149 ( 0.561 0.171 -0.268) 0.645 7.447 ( 0.337 -0.616 -3.324) 3.397 7.499 ( 0.179 0.450 -5.512) 5.533 8.639 ( -4.552 -2.312 -5.264) 7.333 15.743 ( -2.707 -0.615 -0.987) 2.946 15.933 ( 2.123 -4.059 0.152) 4.583 16.561 ( 2.083 7.901 0.764) 8.207 17.070 ( -3.249 -1.096 3.260) 4.731 17.165 ( 2.776 2.046 -0.043) 3.449 18.354 ( 1.385 0.978 -0.591) 1.795 18.525 ( 0.373 -0.477 -0.795) 0.999 18.943 ( 7.279 0.143 9.106) 11.659 ======================= Grid point 8 (6/60) ======================= q-point: (-0.21 -0.01 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 3.859 -3.859 -5.468) 7.725 1.869 ( 0.091 -0.091 -17.063) 17.064 1.945 ( 1.488 -1.488 -3.175) 3.809 2.073 ( 3.466 -3.466 -21.976) 22.516 2.273 ( 1.610 -1.610 -12.669) 12.872 2.542 ( -0.872 0.872 -7.571) 7.671 2.945 ( -3.650 3.650 -0.328) 5.172 3.090 ( 9.054 -9.054 4.618) 13.612 3.544 ( -6.525 6.525 -14.689) 17.347 3.585 ( -5.877 5.877 1.266) 8.407 3.686 ( -0.338 0.338 2.548) 2.592 3.779 ( -4.002 4.002 -0.301) 5.667 3.795 ( 1.409 -1.409 -2.202) 2.970 3.899 ( 3.376 -3.376 7.245) 8.677 3.975 ( 3.016 -3.016 -0.521) 4.297 4.113 ( 2.488 -2.488 4.499) 5.712 4.218 ( -2.864 2.864 3.307) 5.229 4.697 ( -1.879 1.879 -5.523) 6.128 4.776 ( -1.283 1.283 -4.584) 4.930 5.065 ( 1.841 -1.841 -0.472) 2.645 5.203 ( 1.637 -1.637 -1.638) 2.836 5.400 ( -0.988 0.988 -1.338) 1.935 5.621 ( 0.513 -0.513 -1.683) 1.833 5.790 ( -0.412 0.412 -0.730) 0.935 6.160 ( 0.284 -0.284 -1.392) 1.449 7.442 ( 0.451 -0.451 -2.941) 3.010 7.502 ( -0.114 0.114 -6.149) 6.151 8.575 ( -0.242 0.242 -3.869) 3.884 15.702 ( 1.744 -1.744 -1.949) 3.143 15.919 ( 0.573 -0.573 1.227) 1.470 16.676 ( -2.631 2.631 0.212) 3.727 17.029 ( -1.479 1.479 4.211) 4.701 17.218 ( -1.320 1.320 0.002) 1.867 18.395 ( 2.226 -2.226 -1.884) 3.669 18.514 ( -0.441 0.441 1.528) 1.650 19.007 ( 2.669 -2.669 7.294) 8.212 ======================= Grid point 11 (7/60) ======================= q-point: (-0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.000 -1.915 -4.257) 4.668 1.685 ( -0.000 -11.374 -4.454) 12.215 2.343 ( 0.000 3.279 -1.754) 3.718 2.694 ( 0.000 1.830 -4.971) 5.297 2.759 ( -0.000 -1.275 -0.098) 1.279 2.876 ( -0.000 -4.568 -6.211) 7.710 3.117 ( -0.000 -1.477 -1.632) 2.201 3.154 ( -0.000 -4.140 -4.928) 6.436 3.388 ( 0.000 10.443 1.112) 10.502 3.498 ( -0.000 -2.937 -3.609) 4.653 3.658 ( 0.000 2.722 3.888) 4.746 3.702 ( -0.000 -2.892 -3.203) 4.315 3.703 ( 0.000 1.513 1.053) 1.843 3.944 ( 0.000 0.902 2.093) 2.279 4.004 ( -0.000 -5.477 -2.582) 6.055 4.208 ( 0.000 5.318 4.458) 6.939 4.221 ( 0.000 3.175 0.740) 3.260 4.866 ( -0.000 -1.213 -1.133) 1.660 4.866 ( -0.000 -2.685 3.118) 4.115 5.049 ( 0.000 4.224 -1.048) 4.352 5.267 ( 0.000 0.626 -1.518) 1.642 5.472 ( -0.000 -2.339 -0.534) 2.399 5.744 ( 0.000 1.686 -0.164) 1.694 5.829 ( -0.000 0.160 0.795) 0.811 6.223 ( 0.000 -0.326 -2.580) 2.600 7.577 ( 0.000 -0.116 -1.356) 1.361 7.641 ( -0.000 -1.252 -1.589) 2.023 8.762 ( 0.000 3.147 0.648) 3.213 15.751 ( 0.000 2.728 -0.162) 2.733 16.034 ( -0.000 -1.801 -0.433) 1.853 16.423 ( -0.000 -1.797 0.185) 1.807 17.011 ( 0.000 2.828 1.108) 3.038 17.146 ( -0.000 -2.530 -0.180) 2.536 18.336 ( 0.000 0.747 -0.488) 0.892 18.643 ( -0.000 -2.393 0.445) 2.435 18.673 ( -0.000 -2.201 -0.873) 2.368 ======================= Grid point 12 (8/60) ======================= q-point: (-0.42 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 6.246 -6.246 -10.893) 14.024 1.400 ( 9.544 -9.544 -5.002) 14.394 2.424 ( -4.844 4.844 -1.961) 7.126 2.721 ( 0.827 -0.827 -1.360) 1.793 2.799 ( 1.138 -1.138 -3.246) 3.623 2.818 ( -5.223 5.223 -8.840) 11.520 2.822 ( 2.742 -2.742 -4.910) 6.256 3.321 ( 7.618 -7.618 -4.026) 11.501 3.420 ( -5.612 5.612 -4.366) 9.058 3.504 ( 0.215 -0.215 -0.794) 0.850 3.668 ( -3.584 3.584 0.214) 5.073 3.715 ( 0.891 -0.891 5.029) 5.185 3.807 ( 0.416 -0.416 0.860) 1.043 3.864 ( 4.091 -4.091 -3.479) 6.751 3.963 ( -1.797 1.797 1.214) 2.816 4.245 ( -2.705 2.705 5.378) 6.600 4.285 ( -3.278 3.278 4.391) 6.385 4.820 ( 2.584 -2.584 4.527) 5.818 4.839 ( 1.180 -1.180 -1.112) 2.005 5.119 ( -2.027 2.027 -1.416) 3.197 5.295 ( 2.369 -2.369 -0.597) 3.403 5.413 ( -0.675 0.675 -1.424) 1.714 5.792 ( -0.793 0.793 1.386) 1.782 5.804 ( -0.937 0.937 0.153) 1.335 6.217 ( -0.863 0.863 -4.037) 4.217 7.584 ( 0.315 -0.315 -2.363) 2.404 7.610 ( 1.147 -1.147 -0.718) 1.774 8.809 ( -3.122 3.122 2.740) 5.197 15.880 ( -1.787 1.787 0.542) 2.584 15.888 ( -2.415 2.415 -1.390) 3.688 16.440 ( 5.959 -5.959 0.313) 8.433 17.051 ( -3.631 3.631 1.818) 5.447 17.104 ( 2.979 -2.979 -0.501) 4.242 18.390 ( 0.257 -0.257 -1.589) 1.630 18.522 ( 4.268 -4.268 2.577) 6.564 18.682 ( -1.558 1.558 -6.071) 6.459 ======================= Grid point 14 (9/60) ======================= q-point: (-0.42 -0.02 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 3.811 14.585 1.541) 15.154 1.739 ( -6.902 -0.555 2.338) 7.308 2.311 ( 2.783 -3.725 -2.657) 5.356 2.700 ( 1.996 0.272 -4.000) 4.479 2.770 ( 0.469 -0.267 -2.328) 2.389 2.887 ( -2.109 0.520 -3.164) 3.838 2.916 ( -2.857 -5.752 -1.167) 6.528 3.250 ( 9.300 -11.731 1.364) 15.033 3.447 ( -0.521 9.556 -0.999) 9.623 3.538 ( 2.728 -0.389 0.715) 2.847 3.625 ( -2.406 3.992 0.461) 4.684 3.685 ( -0.691 -1.081 -0.380) 1.338 3.802 ( -1.215 4.043 -1.343) 4.430 3.944 ( 3.418 -0.655 4.129) 5.400 4.074 ( -5.020 -0.590 3.978) 6.432 4.106 ( 2.742 -1.323 -4.038) 5.057 4.131 ( -1.818 -1.027 -5.419) 5.808 4.820 ( -5.478 1.596 -3.695) 6.798 4.870 ( -1.446 0.668 -0.671) 1.729 5.066 ( 4.572 -0.908 1.414) 4.871 5.306 ( 0.139 2.548 -1.549) 2.985 5.447 ( -1.890 -1.283 -0.660) 2.378 5.734 ( 0.327 -0.272 -1.779) 1.829 5.800 ( -0.101 -1.293 0.330) 1.338 6.227 ( 1.991 -1.917 0.124) 2.767 7.591 ( 0.329 0.722 -1.925) 2.082 7.635 ( -1.027 -0.433 -0.837) 1.394 8.717 ( 0.174 -1.017 -2.166) 2.399 15.776 ( 2.774 1.789 -0.367) 3.321 15.938 ( -1.026 -6.476 0.477) 6.575 16.537 ( -2.449 7.537 0.254) 7.929 16.964 ( 1.393 -2.517 -0.039) 2.877 17.173 ( -1.909 1.949 0.141) 2.732 18.392 ( 1.821 3.228 0.833) 3.799 18.563 ( -3.788 -1.852 -2.933) 5.136 18.756 ( 3.982 -2.119 6.811) 8.169 ======================= Grid point 16 (10/60) ======================= q-point: ( 0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 8.883 4.747) 10.071 1.575 ( 0.000 15.514 6.361) 16.768 2.280 ( -0.000 -2.061 4.659) 5.094 2.508 ( -0.000 -1.116 14.597) 14.640 2.619 ( 0.000 7.094 16.469) 17.932 2.752 ( 0.000 0.553 0.756) 0.937 2.973 ( -0.000 4.712 12.290) 13.162 3.072 ( 0.000 5.813 4.140) 7.136 3.425 ( -0.000 -6.942 -1.751) 7.159 3.442 ( 0.000 4.065 1.845) 4.464 3.649 ( -0.000 -0.962 -0.006) 0.962 3.708 ( -0.000 -2.453 -1.501) 2.876 3.756 ( -0.000 -2.003 -3.307) 3.866 3.987 ( 0.000 4.135 -1.002) 4.255 4.016 ( -0.000 -2.314 -3.322) 4.048 4.189 ( -0.000 -8.730 2.566) 9.099 4.298 ( -0.000 -4.931 -4.274) 6.525 4.820 ( -0.000 1.106 3.267) 3.449 4.908 ( -0.000 -2.843 -0.214) 2.851 5.028 ( -0.000 -1.131 0.777) 1.372 5.210 ( -0.000 0.892 4.055) 4.152 5.448 ( 0.000 2.852 1.575) 3.258 5.730 ( -0.000 -2.529 1.041) 2.735 5.847 ( -0.000 -1.029 -0.756) 1.277 6.169 ( 0.000 1.790 2.119) 2.774 7.529 ( -0.000 0.350 3.208) 3.227 7.583 ( -0.000 1.010 3.986) 4.112 8.749 ( -0.000 -5.931 2.159) 6.311 15.746 ( -0.000 -2.607 0.256) 2.619 16.024 ( 0.000 2.160 0.516) 2.221 16.429 ( 0.000 1.715 -0.368) 1.754 17.041 ( -0.000 -3.658 -1.885) 4.115 17.143 ( 0.000 2.913 0.146) 2.917 18.332 ( 0.000 0.553 -0.044) 0.555 18.578 ( -0.000 -0.648 2.992) 3.062 18.774 ( 0.000 9.677 -7.031) 11.962 ======================= Grid point 17 (11/60) ======================= q-point: ( 0.37 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 8.887 9.186 1.217) 12.839 1.779 ( 3.229 -1.675 -1.283) 3.857 2.220 ( -6.491 2.671 6.418) 9.511 2.529 ( -0.840 1.950 13.412) 13.579 2.644 ( -0.244 0.345 8.964) 8.974 2.773 ( -7.818 1.355 11.578) 14.036 2.846 ( 3.847 -3.214 2.306) 5.518 3.276 ( -12.508 10.727 -1.731) 16.569 3.423 ( 9.809 0.153 1.133) 9.875 3.565 ( 1.931 -0.697 -0.775) 2.195 3.634 ( 4.836 -1.039 -0.096) 4.947 3.690 ( -1.369 -2.137 -0.303) 2.556 3.780 ( 5.551 0.942 1.591) 5.851 3.981 ( -0.960 -5.178 4.942) 7.222 4.019 ( -0.846 3.097 -2.874) 4.308 4.056 ( -1.158 2.703 1.692) 3.393 4.167 ( -1.963 -5.684 -4.670) 7.613 4.750 ( 0.389 -5.448 3.403) 6.435 4.834 ( 0.920 -2.262 2.832) 3.740 5.089 ( -0.359 3.871 -0.813) 3.971 5.256 ( 1.677 0.318 2.950) 3.408 5.425 ( -1.262 -1.781 1.363) 2.573 5.692 ( -1.133 -0.482 2.164) 2.490 5.800 ( -0.404 -1.112 0.479) 1.277 6.210 ( -1.201 2.582 1.687) 3.310 7.529 ( -0.650 0.464 3.688) 3.773 7.592 ( 0.614 -0.744 3.573) 3.701 8.658 ( -0.641 -1.349 3.590) 3.888 15.763 ( 0.429 2.772 0.845) 2.930 15.950 ( -5.416 -0.295 -0.616) 5.459 16.546 ( 7.763 -2.500 -0.527) 8.173 16.976 ( -1.632 -0.082 -1.238) 2.050 17.176 ( 1.854 -1.664 -0.123) 2.494 18.408 ( 2.430 3.191 -0.684) 4.068 18.527 ( -2.501 -1.818 0.717) 3.174 18.906 ( -2.097 4.657 -7.906) 9.412 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.37 -0.03 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -7.281 7.281 11.944) 15.770 1.290 ( -14.364 14.364 5.792) 21.124 2.351 ( 3.499 -3.499 5.070) 7.084 2.482 ( -2.544 2.544 22.955) 23.236 2.615 ( 4.352 -4.352 10.792) 12.423 2.629 ( 0.440 -0.440 12.866) 12.881 2.766 ( -3.504 3.504 0.311) 4.965 3.209 ( -12.389 12.389 7.999) 19.260 3.343 ( 5.980 -5.980 2.133) 8.722 3.466 ( -1.318 1.318 1.301) 2.274 3.725 ( 3.839 -3.839 -4.377) 6.973 3.809 ( -2.602 2.602 1.469) 3.962 3.823 ( -0.640 0.640 -5.123) 5.202 3.845 ( 0.273 -0.273 -3.008) 3.033 4.057 ( 3.139 -3.139 -7.239) 8.492 4.277 ( 7.486 -7.486 2.187) 10.811 4.370 ( 2.958 -2.958 -3.950) 5.753 4.799 ( -0.901 0.901 2.823) 3.097 4.900 ( -3.673 3.673 -2.820) 5.911 5.083 ( 2.959 -2.959 2.297) 4.773 5.225 ( -1.763 1.763 6.082) 6.574 5.368 ( 0.010 -0.010 2.907) 2.907 5.807 ( 1.696 -1.696 -0.201) 2.407 5.810 ( 0.396 -0.396 -0.399) 0.687 6.147 ( -0.423 0.423 2.058) 2.143 7.519 ( 0.099 -0.099 3.740) 3.743 7.568 ( -1.512 1.512 3.305) 3.936 8.836 ( 5.572 -5.572 0.328) 7.887 15.861 ( 3.054 -3.054 1.303) 4.512 15.890 ( 1.121 -1.121 -0.403) 1.636 16.450 ( -6.022 6.022 -0.669) 8.543 17.092 ( 3.737 -3.737 -2.212) 5.730 17.094 ( -3.267 3.267 0.473) 4.644 18.363 ( -0.466 0.466 1.107) 1.288 18.579 ( 0.755 -0.755 4.066) 4.203 18.601 ( -7.171 7.171 -5.357) 11.469 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 15.762 7.606) 17.501 0.752 ( 0.000 19.844 14.713) 24.704 1.116 ( 0.000 21.578 29.898) 36.871 1.924 ( -0.000 -0.404 13.698) 13.704 1.956 ( -0.000 1.696 15.416) 15.510 2.349 ( 0.000 5.607 5.466) 7.831 2.735 ( 0.000 0.902 -0.219) 0.928 2.754 ( 0.000 3.854 0.469) 3.882 3.373 ( -0.000 -0.706 -0.061) 0.709 3.523 ( 0.000 4.037 -5.480) 6.807 3.738 ( 0.000 4.103 -0.300) 4.114 3.841 ( -0.000 -1.826 -0.503) 1.894 4.042 ( -0.000 -17.642 10.563) 20.563 4.084 ( -0.000 -6.404 -10.690) 12.462 4.172 ( 0.000 -1.554 -6.563) 6.744 4.474 ( -0.000 -2.439 1.199) 2.718 4.504 ( -0.000 -5.415 -5.733) 7.886 4.614 ( 0.000 2.662 2.813) 3.873 4.718 ( 0.000 7.495 5.977) 9.586 4.880 ( -0.000 -8.503 12.018) 14.722 5.073 ( 0.000 2.129 -0.619) 2.218 5.267 ( 0.000 8.047 1.246) 8.143 5.774 ( -0.000 -3.254 0.264) 3.265 5.924 ( 0.000 1.582 -4.353) 4.631 6.173 ( -0.000 -0.791 -1.546) 1.736 7.383 ( -0.000 0.391 2.439) 2.470 7.392 ( -0.000 0.449 3.279) 3.310 8.704 ( -0.000 -15.404 15.033) 21.524 15.840 ( -0.000 -6.234 0.145) 6.235 15.958 ( 0.000 1.932 0.079) 1.933 16.371 ( 0.000 4.587 -0.247) 4.593 17.036 ( 0.000 4.791 0.263) 4.798 17.228 ( -0.000 -3.338 -2.232) 4.015 18.324 ( -0.000 -0.129 0.133) 0.185 18.474 ( 0.000 1.334 1.227) 1.812 18.906 ( 0.000 20.568 -19.968) 28.666 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.16 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 5.030 17.724 4.033) 18.860 1.116 ( 5.155 11.035 26.623) 29.277 1.755 ( -0.508 3.958 11.479) 12.152 1.867 ( 5.089 12.609 9.371) 16.513 2.141 ( -5.036 4.026 5.848) 8.704 2.200 ( -4.186 3.804 8.343) 10.080 2.831 ( 6.291 0.631 -0.144) 6.324 3.149 ( 11.456 6.388 1.247) 13.176 3.330 ( -1.514 4.047 -0.112) 4.323 3.523 ( -0.876 -14.136 7.188) 15.883 3.618 ( 1.711 -5.605 1.294) 6.002 3.775 ( -0.418 -2.719 -0.588) 2.813 3.855 ( 1.668 -0.425 -1.068) 2.026 3.981 ( -2.683 2.248 -4.493) 5.695 4.117 ( -2.860 0.488 -6.910) 7.495 4.256 ( -3.404 -5.011 -4.696) 7.665 4.440 ( -1.585 -2.925 -3.625) 4.920 4.622 ( -1.639 -2.548 4.878) 5.742 4.720 ( 0.513 -4.556 8.914) 10.024 4.955 ( 1.335 6.621 2.576) 7.229 5.151 ( 2.319 1.677 -0.148) 2.866 5.366 ( -2.410 3.866 0.428) 4.576 5.707 ( -0.604 -5.094 0.178) 5.133 5.816 ( -3.579 -1.862 -0.040) 4.034 6.147 ( -0.119 -1.114 0.029) 1.121 7.389 ( -0.452 -0.080 4.766) 4.788 7.393 ( -0.023 0.490 1.855) 1.919 8.525 ( -0.848 -1.796 5.236) 5.600 15.726 ( -1.723 -2.670 0.621) 3.238 15.936 ( -3.101 2.210 -0.110) 3.810 16.575 ( 8.027 1.695 -0.490) 8.219 17.132 ( 0.269 -3.023 -2.356) 3.842 17.168 ( 1.816 2.399 -0.425) 3.039 18.344 ( -0.357 1.969 0.367) 2.034 18.519 ( 0.538 1.414 0.013) 1.513 19.123 ( -1.711 3.904 -7.769) 8.861 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.16 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -6.430 6.430 1.612) 9.235 1.358 ( -2.908 2.908 27.117) 27.428 1.639 ( -4.337 4.337 18.906) 19.876 1.869 ( -6.841 6.841 2.983) 10.124 2.193 ( 3.155 -3.155 -0.113) 4.463 2.403 ( 1.102 -1.102 5.604) 5.817 2.941 ( 3.612 -3.612 0.115) 5.110 3.157 ( -5.641 5.641 -0.403) 7.987 3.226 ( 4.056 -4.056 12.020) 13.318 3.599 ( 7.837 -7.837 -0.231) 11.085 3.727 ( 0.706 -0.706 -1.271) 1.616 3.749 ( -2.145 2.145 1.760) 3.508 3.775 ( 3.629 -3.629 -0.006) 5.131 3.978 ( -4.255 4.255 -0.487) 6.037 4.096 ( -2.712 2.712 -10.295) 10.986 4.215 ( -2.194 2.194 -5.229) 6.080 4.273 ( 3.173 -3.173 -1.911) 4.877 4.569 ( 1.016 -1.016 6.984) 7.130 4.675 ( 1.518 -1.518 4.998) 5.440 5.047 ( -1.864 1.864 1.022) 2.827 5.190 ( -1.664 1.664 -0.051) 2.353 5.379 ( 1.067 -1.067 0.723) 1.673 5.597 ( -0.477 0.477 0.747) 1.007 5.776 ( 0.590 -0.590 0.491) 0.968 6.132 ( 0.556 -0.556 1.197) 1.432 7.382 ( -0.442 0.442 5.007) 5.046 7.399 ( -0.255 0.255 1.360) 1.407 8.505 ( 0.129 -0.129 2.738) 2.744 15.671 ( -2.052 2.052 1.104) 3.105 15.938 ( -0.530 0.530 -0.642) 0.987 16.678 ( 2.558 -2.558 -0.071) 3.619 17.108 ( 2.800 -2.800 -3.219) 5.104 17.218 ( 1.273 -1.273 -0.001) 1.801 18.369 ( -3.144 3.144 0.791) 4.516 18.540 ( 0.231 -0.231 -0.963) 1.017 19.131 ( -2.516 2.516 -4.563) 5.787 ======================= Grid point 27 (16/60) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 0.000 -14.665) 14.665 0.283 ( 0.000 0.000 -14.665) 14.665 0.925 ( 0.000 0.000 -44.289) 44.289 1.933 ( 0.000 0.000 -16.208) 16.208 1.933 ( 0.000 0.000 -16.208) 16.208 2.277 ( 0.000 0.000 -3.830) 3.830 2.719 ( 0.000 0.000 -0.408) 0.408 2.723 ( -0.000 -0.000 0.371) 0.371 3.398 ( -0.000 -0.000 0.263) 0.263 3.398 ( -0.000 -0.000 0.263) 0.263 3.674 ( 0.000 0.000 -0.032) 0.032 3.862 ( -0.000 -0.000 0.580) 0.580 4.190 ( -0.000 -0.000 7.658) 7.658 4.190 ( -0.000 -0.000 7.658) 7.658 4.349 ( 0.000 0.000 -12.913) 12.913 4.529 ( 0.000 0.000 -6.347) 6.347 4.529 ( 0.000 0.000 -6.347) 6.347 4.555 ( -0.000 -0.000 1.314) 1.314 4.561 ( -0.000 -0.000 8.062) 8.062 4.961 ( -0.000 -0.000 0.863) 0.863 5.114 ( -0.000 -0.000 0.368) 0.368 5.227 ( 0.000 0.000 -4.928) 4.928 5.812 ( 0.000 0.000 -0.169) 0.169 5.812 ( 0.000 0.000 -0.169) 0.169 6.181 ( -0.000 -0.000 2.017) 2.017 7.378 ( 0.000 0.000 -2.464) 2.464 7.378 ( 0.000 0.000 -2.464) 2.464 9.140 ( -0.000 -0.000 1.620) 1.620 15.934 ( 0.000 0.000 -0.117) 0.117 15.934 ( 0.000 0.000 -0.117) 0.117 16.298 ( -0.000 -0.000 0.249) 0.249 16.978 ( 0.000 0.000 -0.397) 0.397 17.281 ( -0.000 -0.000 0.966) 0.966 18.328 ( 0.000 0.000 -0.261) 0.261 18.328 ( 0.000 0.000 -0.261) 0.261 18.460 ( 0.000 0.000 -1.546) 1.546 ======================= Grid point 28 (17/60) ======================= q-point: (-0.06 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 11.478 11.478 -6.870) 17.626 0.905 ( 9.357 9.357 -24.249) 27.624 1.338 ( 20.171 20.171 -15.585) 32.506 1.870 ( -3.104 -3.104 -17.722) 18.257 2.034 ( 4.941 4.941 -10.339) 12.479 2.231 ( -5.913 -5.913 -4.479) 9.486 2.787 ( 3.170 3.170 0.721) 4.540 2.925 ( 12.102 12.102 -2.485) 17.294 3.341 ( -3.147 -3.147 0.862) 4.533 3.582 ( 3.743 3.743 6.185) 8.142 3.787 ( 0.906 0.906 -0.233) 1.303 3.824 ( -1.497 -1.497 0.593) 2.198 3.908 ( -7.775 -7.775 -9.368) 14.445 4.034 ( -7.069 -7.069 1.742) 10.148 4.118 ( -2.237 -2.237 9.984) 10.473 4.351 ( -2.857 -2.857 5.000) 6.429 4.495 ( -2.055 -2.055 2.049) 3.556 4.671 ( -1.167 -1.167 -2.276) 2.811 4.800 ( 6.533 6.533 -4.525) 10.288 4.849 ( -5.655 -5.655 -11.564) 14.059 5.100 ( 3.422 3.422 0.571) 4.873 5.261 ( 3.134 3.134 -1.408) 4.651 5.802 ( -0.373 -0.373 -0.215) 0.570 5.854 ( -4.071 -4.071 2.361) 6.223 6.166 ( -0.602 -0.602 1.149) 1.430 7.385 ( 0.254 0.254 -2.080) 2.111 7.393 ( -0.098 -0.098 -4.246) 4.249 8.601 ( -5.598 -5.598 -10.968) 13.526 15.820 ( -4.136 -4.136 -0.586) 5.878 15.900 ( -0.374 -0.374 0.129) 0.545 16.484 ( 6.479 6.479 0.797) 9.197 17.080 ( 3.673 3.673 -0.203) 5.199 17.201 ( -2.247 -2.247 2.775) 4.218 18.329 ( 0.046 0.046 -0.515) 0.519 18.490 ( 1.163 1.163 -0.756) 1.811 19.011 ( 6.494 6.494 14.780) 17.401 ======================= Grid point 29 (18/60) ======================= q-point: (-0.06 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 9.055 9.055 -3.814) 13.361 1.241 ( 6.542 6.542 -28.591) 30.050 1.662 ( -4.932 -4.932 -19.185) 20.413 1.874 ( -7.312 -7.312 -3.302) 10.855 2.120 ( 10.996 10.996 -0.835) 15.574 2.338 ( 6.209 6.209 -6.622) 10.998 2.947 ( 3.015 3.015 0.006) 4.264 3.113 ( -3.713 -3.713 2.441) 5.790 3.390 ( -7.624 -7.624 -12.697) 16.657 3.562 ( 10.999 10.999 -3.125) 15.865 3.701 ( 1.647 1.647 2.872) 3.698 3.757 ( -1.200 -1.200 1.298) 2.137 3.831 ( -1.148 -1.148 0.146) 1.631 3.939 ( -1.794 -1.794 -0.562) 2.599 4.062 ( -0.136 -0.136 9.966) 9.968 4.206 ( -2.025 -2.025 5.737) 6.412 4.371 ( -4.081 -4.081 2.802) 6.415 4.593 ( -1.117 -1.117 -6.469) 6.659 4.708 ( -1.337 -1.337 -6.399) 6.672 4.999 ( 2.384 2.384 -1.486) 3.684 5.167 ( 0.137 0.137 0.124) 0.230 5.372 ( 1.625 1.625 -0.685) 2.398 5.636 ( -3.838 -3.838 -0.564) 5.457 5.786 ( -0.296 -0.296 -0.384) 0.568 6.142 ( -0.349 -0.349 -0.511) 0.711 7.380 ( -0.271 -0.271 -5.253) 5.267 7.394 ( 0.134 0.134 -1.379) 1.392 8.510 ( -0.423 -0.423 -3.440) 3.492 15.671 ( -2.045 -2.045 -1.142) 3.110 15.922 ( 0.804 0.804 0.562) 1.268 16.686 ( 1.950 1.950 0.250) 2.768 17.142 ( -0.119 -0.119 3.651) 3.655 17.212 ( 1.806 1.806 -0.038) 2.554 18.331 ( 0.030 0.030 -1.088) 1.089 18.536 ( 0.695 0.695 0.632) 1.168 19.101 ( 0.095 0.095 5.464) 5.466 ======================= Grid point 32 (19/60) ======================= q-point: (-0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 -3.719 -11.315) 11.911 1.152 ( -0.000 -20.455 -10.046) 22.789 2.382 ( 0.000 7.000 -6.618) 9.633 2.454 ( 0.000 -4.132 -24.684) 25.028 2.594 ( 0.000 3.235 -11.505) 11.952 2.721 ( -0.000 -1.818 0.380) 1.857 2.814 ( -0.000 -9.303 -12.300) 15.422 2.967 ( -0.000 -3.532 -7.981) 8.727 3.409 ( 0.000 0.862 -2.726) 2.859 3.481 ( -0.000 -2.721 -3.762) 4.643 3.727 ( -0.000 -1.740 0.317) 1.768 3.765 ( 0.000 8.919 6.447) 11.005 3.790 ( 0.000 1.820 2.346) 2.969 3.907 ( -0.000 -2.581 4.397) 5.098 4.093 ( 0.000 3.756 7.583) 8.462 4.387 ( 0.000 9.297 1.499) 9.417 4.401 ( 0.000 4.328 3.530) 5.585 4.776 ( -0.000 -2.587 -3.221) 4.131 4.851 ( -0.000 -5.497 2.004) 5.851 5.108 ( 0.000 2.356 -1.301) 2.691 5.194 ( 0.000 -1.331 -6.624) 6.757 5.389 ( 0.000 -0.238 -3.174) 3.183 5.792 ( 0.000 2.615 -0.368) 2.641 5.845 ( -0.000 -1.120 0.930) 1.456 6.143 ( 0.000 -0.707 -2.441) 2.541 7.523 ( 0.000 -0.208 -3.400) 3.407 7.546 ( -0.000 -1.963 -3.547) 4.054 8.908 ( 0.000 7.638 1.541) 7.792 15.850 ( 0.000 6.186 -0.315) 6.194 15.971 ( -0.000 -2.241 -0.514) 2.299 16.356 ( -0.000 -4.680 0.464) 4.703 17.055 ( -0.000 -4.067 -0.628) 4.115 17.141 ( 0.000 4.921 2.099) 5.350 18.343 ( 0.000 1.031 -0.962) 1.410 18.522 ( -0.000 -12.251 3.097) 12.636 18.588 ( 0.000 0.352 -4.579) 4.592 ======================= Grid point 34 (20/60) ======================= q-point: (-0.27 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 8.388 10.910 -7.323) 15.589 1.641 ( 13.691 7.065 -3.235) 15.743 2.245 ( -4.405 -3.769 -5.644) 8.091 2.518 ( -0.630 0.745 -14.708) 14.740 2.589 ( 4.484 -2.029 -11.406) 12.422 2.711 ( 4.318 -9.122 -14.171) 17.397 2.842 ( 2.806 6.189 -1.488) 6.956 3.213 ( -4.205 -10.487 -0.075) 11.299 3.391 ( 3.787 13.657 -2.431) 14.380 3.551 ( 4.618 3.825 -1.999) 6.321 3.613 ( -3.376 -0.620 4.838) 5.932 3.736 ( -2.619 1.629 1.596) 3.473 3.847 ( -3.010 5.028 -1.018) 5.948 3.930 ( 4.393 -3.741 2.863) 6.442 4.007 ( 0.300 -1.767 3.337) 3.788 4.120 ( -6.679 -4.625 -5.420) 9.766 4.284 ( -4.774 -1.725 4.360) 6.692 4.808 ( -0.219 -0.275 -3.510) 3.527 4.935 ( -4.324 1.320 -0.842) 4.599 5.015 ( 1.328 -1.183 0.024) 1.779 5.241 ( 0.520 1.932 -4.312) 4.754 5.416 ( 2.583 -1.637 -1.800) 3.548 5.734 ( -3.163 -0.530 -1.064) 3.379 5.817 ( -0.312 -1.863 0.451) 1.942 6.166 ( 1.380 -0.206 -1.517) 2.061 7.521 ( 0.237 -0.563 -3.784) 3.833 7.594 ( 0.618 0.767 -3.580) 3.713 8.719 ( -4.422 -2.365 -2.515) 5.610 15.763 ( -2.776 0.899 -0.907) 3.055 15.931 ( 1.965 -5.446 0.068) 5.791 16.546 ( 2.351 7.640 0.662) 8.021 17.012 ( -3.047 -2.203 2.334) 4.425 17.167 ( 2.506 2.057 -0.127) 3.244 18.365 ( 0.594 2.447 -0.548) 2.577 18.559 ( -1.160 -1.597 -2.651) 3.305 18.774 ( 7.531 0.287 7.408) 10.568 ======================= Grid point 35 (21/60) ======================= q-point: (-0.27 -0.07 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 0.752 -0.752 -7.472) 7.548 1.913 ( -5.686 5.686 4.594) 9.261 2.090 ( 3.484 -3.484 -7.895) 9.307 2.464 ( 2.472 -2.472 -15.609) 15.996 2.642 ( 1.227 -1.227 -16.040) 16.133 2.695 ( -0.796 0.796 -7.387) 7.472 2.956 ( -3.623 3.623 -0.855) 5.194 2.995 ( 10.892 -10.892 3.540) 15.805 3.545 ( -2.454 2.454 2.591) 4.331 3.645 ( -1.117 1.117 1.120) 1.936 3.647 ( -2.306 2.306 2.926) 4.382 3.748 ( -2.597 2.597 0.723) 3.743 3.820 ( 1.210 -1.210 -0.077) 1.713 3.970 ( -1.331 1.331 -9.794) 9.973 4.003 ( 2.064 -2.064 -1.575) 3.316 4.035 ( 2.132 -2.132 2.879) 4.169 4.147 ( -2.395 2.395 3.587) 4.934 4.795 ( -2.925 2.925 -4.398) 6.038 4.851 ( -1.014 1.014 -2.744) 3.096 5.059 ( 2.058 -2.058 1.112) 3.116 5.261 ( 1.049 -1.049 -3.817) 4.095 5.429 ( -0.943 0.943 -1.352) 1.899 5.665 ( 0.522 -0.522 -2.587) 2.690 5.798 ( -0.063 0.063 0.122) 0.151 6.182 ( 1.163 -1.163 -0.643) 1.765 7.515 ( 0.466 -0.466 -4.128) 4.181 7.604 ( -0.435 0.435 -3.537) 3.590 8.649 ( -0.101 0.101 -3.225) 3.229 15.747 ( 1.287 -1.287 -2.376) 2.992 15.889 ( 0.690 -0.690 1.753) 2.006 16.670 ( -2.870 2.870 0.373) 4.076 16.954 ( 0.082 -0.082 2.940) 2.942 17.217 ( -1.393 1.393 0.011) 1.970 18.447 ( 1.013 -1.013 -3.328) 3.623 18.482 ( -0.806 0.806 1.496) 1.880 18.851 ( 2.759 -2.759 7.874) 8.787 ======================= Grid point 38 (22/60) ======================= q-point: ( 0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.000 4.757 -3.283) 5.780 1.750 ( -0.000 -5.608 -1.902) 5.921 2.352 ( 0.000 4.152 0.915) 4.251 2.696 ( -0.000 1.830 4.758) 5.098 2.756 ( -0.000 -1.514 0.421) 1.571 2.865 ( -0.000 -4.916 6.151) 7.874 3.164 ( -0.000 -2.976 3.859) 4.873 3.172 ( 0.000 3.378 -3.293) 4.717 3.405 ( 0.000 11.666 -2.463) 11.923 3.575 ( -0.000 -4.679 -2.104) 5.130 3.586 ( 0.000 4.636 1.006) 4.744 3.697 ( 0.000 0.891 -0.247) 0.925 3.698 ( -0.000 -2.604 3.540) 4.395 3.965 ( 0.000 2.170 -3.233) 3.894 4.080 ( -0.000 -4.502 -4.483) 6.353 4.126 ( 0.000 3.803 3.347) 5.067 4.141 ( -0.000 -4.417 6.921) 8.211 4.807 ( -0.000 -5.823 2.505) 6.339 4.865 ( -0.000 -1.292 1.226) 1.781 5.067 ( 0.000 4.209 -0.809) 4.286 5.272 ( 0.000 0.665 0.973) 1.179 5.469 ( -0.000 -2.555 0.730) 2.658 5.734 ( 0.000 0.774 1.170) 1.403 5.819 ( -0.000 -0.755 0.316) 0.818 6.251 ( 0.000 2.195 0.044) 2.196 7.580 ( -0.000 0.134 1.081) 1.089 7.642 ( -0.000 -1.149 1.535) 1.917 8.730 ( -0.000 0.134 2.457) 2.461 15.753 ( 0.000 2.916 -0.032) 2.916 16.041 ( -0.000 -1.235 -0.254) 1.261 16.422 ( -0.000 -1.940 -0.065) 1.941 16.996 ( 0.000 1.508 0.334) 1.545 17.150 ( -0.000 -2.149 -0.190) 2.157 18.352 ( 0.000 2.137 -1.069) 2.390 18.585 ( -0.000 -4.042 2.310) 4.655 18.781 ( 0.000 4.101 -6.735) 7.885 ======================= Grid point 39 (23/60) ======================= q-point: (-0.48 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 5.499 -5.499 -9.012) 11.903 1.488 ( 4.379 -4.379 -3.714) 7.221 2.426 ( -6.607 6.607 1.746) 9.505 2.719 ( 0.861 -0.861 1.306) 1.786 2.779 ( 0.706 -0.706 4.220) 4.337 2.813 ( 2.196 -2.196 5.058) 5.936 2.932 ( -4.330 4.330 -1.103) 6.222 3.405 ( 4.148 -4.148 -4.090) 7.151 3.476 ( 1.049 -1.049 2.863) 3.225 3.491 ( -6.954 6.954 -2.833) 10.234 3.633 ( 0.925 -0.925 2.531) 2.849 3.688 ( -2.799 2.799 -0.711) 4.021 3.818 ( -0.280 0.280 -2.032) 2.070 3.940 ( 3.544 -3.544 -3.880) 6.338 4.006 ( -0.814 0.814 -4.270) 4.423 4.065 ( 2.698 -2.698 11.713) 12.319 4.197 ( -3.250 3.250 4.097) 6.157 4.733 ( 1.297 -1.297 3.870) 4.283 4.841 ( 1.437 -1.437 1.044) 2.284 5.143 ( -1.712 1.712 -1.018) 2.627 5.268 ( 3.748 -3.748 2.627) 5.916 5.421 ( -0.583 0.583 0.605) 1.023 5.755 ( -1.071 1.071 2.250) 2.712 5.797 ( 0.119 -0.119 0.717) 0.736 6.277 ( -2.158 2.158 -1.384) 3.351 7.596 ( 0.314 -0.314 1.978) 2.027 7.606 ( 0.837 -0.837 0.285) 1.218 8.737 ( -1.238 1.238 4.167) 4.519 15.868 ( -2.623 2.623 0.645) 3.764 15.916 ( -1.903 1.903 -1.373) 3.021 16.437 ( 6.178 -6.178 -0.057) 8.737 17.019 ( -2.911 2.911 1.311) 4.320 17.114 ( 2.687 -2.687 -0.462) 3.827 18.428 ( -0.141 0.141 -2.159) 2.168 18.491 ( 1.635 -1.635 0.693) 2.414 18.821 ( -2.100 2.100 -7.580) 8.141 ======================= Grid point 41 (24/60) ======================= q-point: ( 0.52 -0.08 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -2.331 14.875 5.252) 15.946 1.693 ( -10.815 1.398 2.226) 11.130 2.321 ( 3.393 -2.401 1.724) 4.500 2.692 ( 1.905 -0.229 4.920) 5.281 2.755 ( -0.811 -2.701 3.184) 4.254 2.877 ( -2.214 -3.925 3.202) 5.528 2.914 ( -4.859 1.326 3.308) 6.026 3.221 ( 7.033 -11.417 0.980) 13.445 3.439 ( -1.597 11.182 1.895) 11.454 3.542 ( 4.075 -0.126 -1.403) 4.312 3.603 ( -4.428 2.499 1.921) 5.436 3.705 ( 1.453 0.631 -1.394) 2.110 3.841 ( -1.845 5.445 -1.555) 5.956 3.887 ( 1.701 -3.854 -0.027) 4.213 4.003 ( -5.019 -0.195 2.512) 5.615 4.182 ( 3.096 -2.194 -0.699) 3.858 4.196 ( 4.341 -1.955 -3.359) 5.827 4.860 ( -0.469 0.096 1.515) 1.588 4.898 ( -3.035 2.491 -3.518) 5.271 5.035 ( 4.123 -1.753 1.573) 4.748 5.306 ( 0.455 2.763 1.673) 3.262 5.446 ( -2.068 -1.574 0.880) 2.744 5.751 ( 1.781 0.330 0.283) 1.833 5.802 ( 0.040 -2.147 -0.728) 2.267 6.204 ( -0.051 -1.441 1.917) 2.399 7.586 ( -0.093 0.584 2.244) 2.320 7.637 ( -0.837 -0.201 0.726) 1.126 8.741 ( 2.458 -1.668 -0.175) 2.976 15.776 ( 2.813 2.019 0.358) 3.482 15.932 ( -1.629 -6.554 0.182) 6.756 16.537 ( -2.432 7.457 -0.239) 7.847 16.977 ( 2.481 -2.709 -1.185) 3.860 17.170 ( -2.201 2.022 0.148) 2.992 18.377 ( 0.486 3.166 0.623) 3.263 18.632 ( 1.185 -1.319 2.767) 3.287 18.650 ( -4.383 -1.384 -3.063) 5.524 ======================= Grid point 43 (25/60) ======================= q-point: ( 0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 15.457 4.261) 16.033 1.415 ( 0.000 16.011 10.687) 19.250 2.062 ( 0.000 10.237 25.192) 27.193 2.146 ( -0.000 -0.635 8.911) 8.934 2.324 ( -0.000 4.615 14.438) 15.157 2.664 ( -0.000 2.797 11.188) 11.533 2.772 ( 0.000 2.773 2.655) 3.839 2.953 ( 0.000 7.314 6.149) 9.556 3.419 ( 0.000 4.506 0.588) 4.545 3.459 ( -0.000 -2.966 -1.845) 3.493 3.698 ( -0.000 -11.189 -2.558) 11.478 3.739 ( -0.000 -2.083 -1.552) 2.597 3.803 ( -0.000 -1.295 -1.238) 1.791 3.982 ( -0.000 -4.748 4.627) 6.629 4.043 ( 0.000 1.072 -4.157) 4.293 4.226 ( -0.000 -6.726 -5.658) 8.789 4.377 ( -0.000 -3.778 -3.436) 5.107 4.739 ( -0.000 0.904 4.572) 4.660 4.856 ( -0.000 -6.551 5.260) 8.402 5.008 ( 0.000 3.872 2.187) 4.447 5.128 ( 0.000 2.319 2.739) 3.589 5.422 ( 0.000 3.872 0.762) 3.946 5.708 ( -0.000 -3.155 0.995) 3.308 5.859 ( -0.000 -2.480 -0.608) 2.553 6.147 ( 0.000 0.687 0.205) 0.717 7.457 ( -0.000 0.529 3.622) 3.660 7.490 ( -0.000 0.432 4.954) 4.973 8.670 ( -0.000 -6.654 5.669) 8.742 15.741 ( -0.000 -2.539 0.263) 2.552 16.014 ( 0.000 2.334 0.425) 2.373 16.437 ( 0.000 1.703 -0.407) 1.751 17.087 ( -0.000 -4.086 -2.609) 4.848 17.140 ( 0.000 3.243 0.097) 3.245 18.336 ( 0.000 1.623 -0.316) 1.654 18.534 ( 0.000 1.090 1.444) 1.809 18.944 ( 0.000 10.009 -9.707) 13.943 ======================= Grid point 44 (26/60) ======================= q-point: ( 0.31 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 3.151 13.685 1.655) 14.140 1.745 ( 7.400 6.389 7.781) 12.495 2.024 ( -7.036 0.542 13.197) 14.965 2.212 ( -3.041 0.943 14.772) 15.111 2.422 ( -7.305 3.634 12.319) 14.775 2.511 ( -4.638 2.696 11.039) 12.274 2.824 ( 5.897 -2.426 0.485) 6.395 3.300 ( -3.786 8.711 1.131) 9.565 3.405 ( 7.787 -0.849 1.269) 7.935 3.442 ( 1.973 -10.033 11.352) 15.278 3.609 ( 6.412 1.259 0.305) 6.542 3.703 ( -1.147 -1.777 -0.996) 2.338 3.795 ( 2.845 2.038 -2.555) 4.333 3.976 ( -1.982 1.589 -2.477) 3.548 4.064 ( -3.468 -1.561 -4.017) 5.532 4.079 ( 1.229 2.680 -2.481) 3.854 4.262 ( -3.245 -5.171 -4.718) 7.715 4.672 ( -0.424 -3.922 4.590) 6.053 4.757 ( 0.959 -3.078 4.757) 5.746 5.095 ( -0.650 3.621 0.381) 3.698 5.203 ( 2.054 1.060 1.940) 3.018 5.398 ( -1.611 -2.034 1.167) 2.845 5.653 ( -1.464 -1.159 1.559) 2.433 5.783 ( -0.014 -1.903 1.019) 2.159 6.167 ( -0.300 1.058 2.391) 2.632 7.456 ( -0.802 0.537 3.234) 3.375 7.497 ( 0.354 -0.242 5.389) 5.406 8.578 ( -0.337 -1.458 4.108) 4.373 15.745 ( -1.095 2.871 0.899) 3.201 15.962 ( -4.243 0.366 -0.558) 4.295 16.556 ( 7.840 -2.618 -0.462) 8.278 17.012 ( -0.185 -1.735 -2.219) 2.823 17.178 ( 1.760 -1.502 -0.105) 2.316 18.418 ( 0.463 4.291 -0.381) 4.333 18.529 ( -1.788 -0.152 -0.693) 1.924 19.065 ( -2.350 4.275 -7.529) 8.971 ======================= Grid point 47 (27/60) ======================= q-point: ( 0.31 -0.09 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -9.002 9.002 11.130) 16.910 1.165 ( -17.217 17.217 6.938) 25.317 1.901 ( -6.408 6.408 32.532) 33.770 2.226 ( 0.985 -0.985 7.438) 7.568 2.278 ( 2.015 -2.015 20.483) 20.680 2.391 ( 3.773 -3.773 10.824) 12.067 2.772 ( -3.237 3.237 -0.613) 4.619 3.032 ( -12.773 12.773 8.007) 19.759 3.328 ( 3.846 -3.846 -0.208) 5.444 3.483 ( -3.122 3.122 -3.050) 5.367 3.790 ( -2.862 2.862 0.354) 4.062 3.797 ( 2.147 -2.147 -2.262) 3.786 3.926 ( 2.173 -2.173 -4.589) 5.523 3.945 ( 2.158 -2.158 -6.982) 7.620 4.157 ( 10.854 -10.854 9.279) 17.937 4.219 ( 3.974 -3.974 -7.922) 9.713 4.442 ( 2.485 -2.485 -3.126) 4.703 4.732 ( -0.374 0.374 3.498) 3.537 4.900 ( -4.393 4.393 3.585) 7.173 5.013 ( 4.719 -4.719 5.145) 8.426 5.111 ( -3.319 3.319 3.018) 5.580 5.306 ( -1.602 1.602 2.910) 3.688 5.809 ( 0.310 -0.310 0.366) 0.571 5.818 ( 2.403 -2.403 -1.089) 3.568 6.141 ( -0.234 0.234 -0.984) 1.038 7.443 ( 0.068 -0.068 3.534) 3.535 7.486 ( -1.050 1.050 4.603) 4.836 8.779 ( 7.759 -7.759 5.749) 12.388 15.837 ( 3.680 -3.680 1.042) 5.307 15.896 ( 0.650 -0.650 -0.261) 0.955 16.466 ( -6.301 6.301 -0.907) 8.957 17.086 ( -3.510 3.510 0.370) 4.978 17.142 ( 3.099 -3.099 -2.769) 5.184 18.343 ( -0.333 0.333 0.841) 0.963 18.518 ( -0.270 0.270 2.108) 2.143 18.752 ( -9.396 9.396 -10.004) 16.632 ======================= Grid point 48 (28/60) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 15.701 -0.000) 15.701 0.408 ( 0.000 19.800 -0.000) 19.800 0.883 ( 0.000 39.236 -0.000) 39.236 1.765 ( 0.000 1.250 -0.000) 1.250 1.779 ( 0.000 2.430 -0.000) 2.430 2.296 ( 0.000 4.833 -0.000) 4.833 2.738 ( 0.000 0.748 -0.000) 0.748 2.761 ( 0.000 3.463 -0.000) 3.463 3.374 ( -0.000 -0.839 0.000) 0.839 3.617 ( -0.000 -0.748 0.000) 0.748 3.741 ( 0.000 4.454 -0.000) 4.454 3.846 ( -0.000 -2.001 0.000) 2.001 3.907 ( -0.000 -18.854 0.000) 18.854 4.256 ( -0.000 -3.428 0.000) 3.428 4.357 ( 0.000 0.954 -0.000) 0.954 4.439 ( 0.000 0.610 -0.000) 0.610 4.489 ( -0.000 -16.845 0.000) 16.845 4.591 ( 0.000 1.409 -0.000) 1.409 4.630 ( -0.000 -2.806 0.000) 2.806 4.667 ( 0.000 12.546 -0.000) 12.546 5.082 ( 0.000 1.905 -0.000) 1.905 5.259 ( 0.000 10.066 -0.000) 10.066 5.771 ( -0.000 -3.341 0.000) 3.341 6.001 ( -0.000 -3.716 0.000) 3.716 6.189 ( -0.000 -1.271 0.000) 1.271 7.348 ( -0.000 -0.276 0.000) 0.276 7.357 ( 0.000 0.413 -0.000) 0.413 8.447 ( 0.000 0.546 -0.000) 0.546 15.839 ( -0.000 -6.258 0.000) 6.258 15.958 ( 0.000 1.801 -0.000) 1.801 16.374 ( 0.000 4.592 -0.000) 4.592 17.034 ( 0.000 4.900 -0.000) 4.900 17.257 ( -0.000 -3.078 0.000) 3.078 18.323 ( -0.000 -0.006 0.000) 0.006 18.462 ( 0.000 1.605 -0.000) 1.605 19.240 ( 0.000 0.556 -0.000) 0.556 ======================= Grid point 49 (29/60) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 4.722 14.270 -0.000) 15.032 0.925 ( 4.520 20.277 -0.000) 20.775 1.607 ( -8.970 -1.744 -0.000) 9.138 1.794 ( 13.010 21.978 -0.000) 25.540 2.062 ( 10.476 6.799 0.000) 12.489 2.127 ( -16.862 0.852 -0.000) 16.884 2.832 ( 6.360 0.300 0.000) 6.367 3.148 ( 14.359 8.272 0.000) 16.572 3.335 ( -4.107 3.153 -0.000) 5.178 3.407 ( -5.167 -18.818 0.000) 19.514 3.624 ( 5.248 -3.681 0.000) 6.410 3.781 ( -0.571 -2.528 0.000) 2.591 3.860 ( 2.054 0.133 0.000) 2.058 4.035 ( -6.974 1.986 -0.000) 7.251 4.259 ( 1.738 -8.869 0.000) 9.038 4.278 ( -5.040 1.984 -0.000) 5.416 4.519 ( -3.283 -3.201 -0.000) 4.585 4.560 ( 4.631 0.103 0.000) 4.633 4.560 ( -3.376 -4.804 0.000) 5.871 4.927 ( 1.895 7.566 -0.000) 7.799 5.154 ( 2.397 1.506 0.000) 2.831 5.363 ( -2.835 4.016 -0.000) 4.915 5.705 ( -0.482 -5.435 0.000) 5.456 5.817 ( -4.287 -2.427 -0.000) 4.927 6.147 ( -0.272 -1.896 0.000) 1.915 7.335 ( -0.808 0.134 -0.000) 0.819 7.374 ( 0.330 0.556 -0.000) 0.647 8.465 ( 0.355 0.505 -0.000) 0.617 15.719 ( -2.117 -2.662 0.000) 3.401 15.937 ( -2.775 2.241 -0.000) 3.567 16.580 ( 8.044 1.504 0.000) 8.183 17.151 ( 1.403 -0.179 0.000) 1.415 17.179 ( 1.145 -0.686 0.000) 1.335 18.340 ( -0.844 2.208 -0.000) 2.363 18.520 ( 0.886 1.769 -0.000) 1.979 19.211 ( -3.270 0.995 -0.000) 3.418 ======================= Grid point 50 (30/60) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -4.862 4.862 -0.000) 6.876 1.300 ( -9.241 9.241 -0.000) 13.068 1.412 ( -3.110 3.110 -0.000) 4.399 1.840 ( -7.763 7.763 -0.000) 10.979 2.199 ( 3.859 -3.859 0.000) 5.458 2.341 ( 1.239 -1.239 0.000) 1.752 2.940 ( 3.596 -3.596 0.000) 5.086 3.056 ( 6.859 -6.859 0.000) 9.700 3.197 ( -8.147 8.147 -0.000) 11.521 3.600 ( 8.348 -8.348 0.000) 11.805 3.728 ( -2.439 2.439 -0.000) 3.450 3.743 ( 0.992 -0.992 0.000) 1.403 3.776 ( 3.536 -3.536 0.000) 5.000 3.984 ( -4.798 4.798 -0.000) 6.786 4.245 ( -3.151 3.151 -0.000) 4.456 4.282 ( -2.075 2.074 -0.000) 2.934 4.285 ( 3.315 -3.315 0.000) 4.689 4.464 ( 1.329 -1.329 0.000) 1.880 4.612 ( 1.692 -1.692 0.000) 2.393 5.035 ( -1.873 1.873 -0.000) 2.649 5.193 ( -1.629 1.629 -0.000) 2.303 5.372 ( 1.095 -1.095 0.000) 1.548 5.590 ( -0.466 0.466 -0.000) 0.659 5.771 ( 0.650 -0.650 0.000) 0.919 6.119 ( 0.908 -0.908 0.000) 1.284 7.327 ( -0.741 0.741 -0.000) 1.048 7.385 ( -0.143 0.143 -0.000) 0.202 8.475 ( 0.037 -0.037 0.000) 0.052 15.659 ( -2.161 2.161 -0.000) 3.056 15.944 ( -0.523 0.523 -0.000) 0.739 16.679 ( 2.556 -2.556 0.000) 3.615 17.143 ( 3.336 -3.336 0.000) 4.718 17.218 ( 1.257 -1.257 0.000) 1.778 18.361 ( -3.496 3.496 -0.000) 4.943 18.550 ( 0.162 -0.162 0.000) 0.229 19.179 ( -2.433 2.433 -0.000) 3.440 ======================= Grid point 54 (31/60) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 0.000 -14.993) 14.993 0.586 ( 0.000 0.000 -14.993) 14.993 1.760 ( 0.000 0.000 -37.564) 37.564 2.312 ( 0.000 0.000 -19.122) 19.122 2.312 ( 0.000 0.000 -19.122) 19.122 2.384 ( 0.000 0.000 -6.540) 6.540 2.712 ( -0.000 -0.000 0.641) 0.641 2.771 ( 0.000 0.000 -5.144) 5.144 3.398 ( 0.000 0.000 -0.602) 0.602 3.398 ( 0.000 0.000 -0.602) 0.602 3.676 ( 0.000 0.000 -0.233) 0.233 3.845 ( -0.000 -0.000 1.136) 1.136 4.030 ( -0.000 -0.000 7.909) 7.909 4.030 ( -0.000 -0.000 7.909) 7.909 4.360 ( -0.000 -0.000 11.092) 11.092 4.517 ( -0.000 -0.000 2.462) 2.462 4.584 ( 0.000 0.000 -5.753) 5.753 4.650 ( 0.000 0.000 -5.331) 5.331 4.650 ( 0.000 0.000 -5.331) 5.331 4.992 ( 0.000 0.000 -6.196) 6.196 5.114 ( 0.000 0.000 -0.282) 0.282 5.330 ( 0.000 0.000 -4.851) 4.851 5.817 ( 0.000 0.000 -0.355) 0.355 5.817 ( 0.000 0.000 -0.355) 0.355 6.136 ( -0.000 -0.000 1.932) 1.932 7.444 ( 0.000 0.000 -3.805) 3.805 7.444 ( 0.000 0.000 -3.805) 3.805 9.090 ( -0.000 -0.000 3.286) 3.286 15.938 ( 0.000 0.000 -0.240) 0.240 15.938 ( 0.000 0.000 -0.240) 0.240 16.291 ( -0.000 -0.000 0.456) 0.456 16.989 ( 0.000 0.000 -0.718) 0.718 17.253 ( -0.000 -0.000 1.830) 1.830 18.337 ( 0.000 0.000 -0.674) 0.674 18.337 ( 0.000 0.000 -0.674) 0.674 18.509 ( 0.000 0.000 -3.245) 3.245 ======================= Grid point 56 (32/60) ======================= q-point: (-0.11 -0.11 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 8.073 8.073 -7.791) 13.821 1.756 ( 9.623 9.623 -16.180) 21.142 1.975 ( -6.689 -6.689 -6.518) 11.487 2.121 ( -5.037 -5.037 -22.850) 23.934 2.214 ( 5.528 5.528 -12.948) 15.125 2.490 ( 4.703 4.703 -7.617) 10.112 2.949 ( 3.287 3.287 -0.242) 4.655 3.050 ( -5.502 -5.502 3.643) 8.591 3.633 ( 10.629 10.629 -4.135) 15.590 3.633 ( 3.229 3.229 3.487) 5.746 3.692 ( -5.296 -5.296 -14.071) 15.940 3.696 ( -1.249 -1.249 4.851) 5.163 3.829 ( -0.835 -0.835 -0.206) 1.198 3.886 ( -2.139 -2.139 6.780) 7.424 3.963 ( -1.324 -1.324 -2.058) 2.782 4.078 ( -0.614 -0.614 6.082) 6.144 4.305 ( -3.679 -3.679 3.696) 6.382 4.717 ( -0.094 -0.094 -5.620) 5.622 4.828 ( -2.959 -2.959 -5.109) 6.604 5.026 ( 1.470 1.470 -0.752) 2.211 5.180 ( 0.152 0.152 -1.935) 1.947 5.393 ( 1.568 1.568 -1.328) 2.585 5.654 ( -3.312 -3.312 -1.337) 4.871 5.796 ( -0.215 -0.215 -0.545) 0.624 6.154 ( 0.278 0.278 -0.587) 0.707 7.438 ( -0.112 -0.112 -2.971) 2.976 7.504 ( -0.009 -0.009 -6.235) 6.235 8.593 ( -1.549 -1.549 -4.318) 4.842 15.703 ( -1.835 -1.835 -2.022) 3.290 15.906 ( 0.574 0.574 1.101) 1.368 16.679 ( 2.380 2.380 0.461) 3.397 17.053 ( -0.639 -0.639 4.670) 4.757 17.213 ( 1.750 1.750 -0.068) 2.475 18.364 ( 0.437 0.437 -2.101) 2.190 18.522 ( -0.061 -0.061 0.666) 0.671 18.960 ( 1.520 1.520 7.933) 8.219 ======================= Grid point 59 (33/60) ======================= q-point: (-0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 0.424 -10.130) 10.139 1.350 ( -0.000 -16.154 -9.317) 18.649 2.483 ( 0.000 9.137 -3.406) 9.752 2.714 ( -0.000 -2.280 0.288) 2.298 2.752 ( 0.000 2.553 -3.933) 4.689 2.791 ( 0.000 -2.210 -7.761) 8.070 2.990 ( -0.000 -10.279 -5.129) 11.488 3.126 ( 0.000 2.296 -8.218) 8.532 3.475 ( 0.000 0.612 -2.803) 2.869 3.582 ( -0.000 -5.441 -4.331) 6.954 3.664 ( 0.000 10.168 2.383) 10.443 3.695 ( 0.000 1.052 2.670) 2.870 3.750 ( 0.000 2.152 1.117) 2.424 3.878 ( -0.000 -5.716 -1.513) 5.913 3.983 ( 0.000 1.844 2.196) 2.867 4.281 ( -0.000 2.209 9.144) 9.407 4.322 ( 0.000 4.729 4.223) 6.341 4.799 ( -0.000 -1.958 2.801) 3.418 4.820 ( -0.000 -2.546 -1.076) 2.764 5.128 ( 0.000 1.922 -0.785) 2.076 5.260 ( -0.000 -2.980 0.011) 2.980 5.434 ( 0.000 0.867 -1.191) 1.473 5.791 ( 0.000 2.117 0.630) 2.209 5.825 ( -0.000 -0.507 1.098) 1.209 6.228 ( 0.000 0.553 -4.986) 5.017 7.575 ( 0.000 -0.063 -1.579) 1.581 7.600 ( -0.000 -2.045 -1.591) 2.592 8.848 ( 0.000 3.941 4.107) 5.693 15.857 ( 0.000 6.314 -0.344) 6.323 15.982 ( -0.000 -2.343 -0.635) 2.428 16.347 ( -0.000 -4.901 0.404) 4.917 17.069 ( -0.000 -3.602 -0.675) 3.665 17.098 ( 0.000 4.333 2.126) 4.826 18.369 ( 0.000 1.717 -1.642) 2.376 18.486 ( -0.000 -7.532 0.638) 7.559 18.700 ( 0.000 1.233 -6.421) 6.539 ======================= Grid point 62 (34/60) ======================= q-point: (-0.32 -0.12 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -2.770 2.770 -7.217) 8.212 1.785 ( -6.360 6.360 7.781) 11.894 2.224 ( 2.625 -2.625 -4.655) 5.954 2.676 ( 1.681 -1.681 -5.184) 5.703 2.748 ( 2.098 -2.098 2.672) 3.993 2.829 ( -1.045 1.045 -5.287) 5.490 2.980 ( -3.075 3.075 -1.252) 4.526 2.998 ( 9.252 -9.252 -1.026) 13.125 3.498 ( -0.116 0.116 1.431) 1.440 3.632 ( -1.851 1.851 0.791) 2.734 3.636 ( -0.939 0.939 -3.127) 3.397 3.741 ( -3.868 3.868 0.358) 5.482 3.798 ( 2.458 -2.458 2.079) 4.050 3.960 ( 0.147 -0.147 2.724) 2.732 4.067 ( 2.385 -2.385 -3.280) 4.705 4.078 ( -2.006 2.006 3.182) 4.263 4.118 ( -0.223 0.223 -4.145) 4.157 4.881 ( -3.195 3.195 -4.121) 6.115 4.886 ( -0.941 0.941 -0.619) 1.467 5.023 ( 2.714 -2.714 2.312) 4.481 5.332 ( 0.186 -0.186 -2.389) 2.404 5.449 ( -1.008 1.008 -0.505) 1.512 5.721 ( 0.333 -0.333 -2.833) 2.872 5.780 ( 0.591 -0.591 1.665) 1.863 6.185 ( 1.469 -1.469 0.223) 2.090 7.596 ( 0.202 -0.202 -3.450) 3.462 7.636 ( -0.378 0.378 0.462) 0.706 8.698 ( 0.419 -0.419 -1.498) 1.611 15.795 ( 0.757 -0.757 -2.379) 2.609 15.848 ( 0.905 -0.905 2.208) 2.552 16.663 ( -3.148 3.148 0.261) 4.460 16.916 ( 1.318 -1.318 0.787) 2.023 17.217 ( -1.482 1.482 0.035) 2.096 18.457 ( -1.365 1.365 1.018) 2.183 18.531 ( -0.250 0.250 -4.997) 5.009 18.699 ( 2.811 -2.811 6.913) 7.974 ======================= Grid point 65 (35/60) ======================= q-point: ( 0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 10.740 -2.203) 10.964 1.758 ( 0.000 0.941 1.336) 1.634 2.305 ( 0.000 4.597 3.904) 6.032 2.515 ( -0.000 2.166 13.347) 13.521 2.671 ( -0.000 -3.454 11.892) 12.384 2.741 ( -0.000 -1.318 1.158) 1.755 3.012 ( -0.000 -0.791 10.333) 10.363 3.200 ( 0.000 4.970 1.631) 5.231 3.458 ( 0.000 12.367 -2.478) 12.613 3.543 ( 0.000 1.931 1.115) 2.230 3.595 ( -0.000 -4.413 6.973) 8.252 3.652 ( 0.000 -1.061 -2.852) 3.043 3.714 ( -0.000 -0.868 -1.532) 1.761 3.983 ( -0.000 -4.640 3.776) 5.982 4.049 ( 0.000 -0.720 -2.493) 2.595 4.069 ( 0.000 3.313 1.601) 3.680 4.186 ( -0.000 -5.272 -5.260) 7.447 4.762 ( -0.000 -7.045 2.194) 7.379 4.817 ( -0.000 -1.403 3.439) 3.714 5.082 ( 0.000 3.476 -0.684) 3.543 5.233 ( -0.000 0.708 2.697) 2.789 5.448 ( -0.000 -2.828 1.149) 3.053 5.701 ( -0.000 -0.016 1.841) 1.841 5.809 ( -0.000 -2.186 0.815) 2.333 6.224 ( 0.000 3.180 2.263) 3.903 7.537 ( -0.000 0.364 2.976) 2.998 7.584 ( -0.000 -0.818 4.048) 4.129 8.666 ( -0.000 -1.884 3.759) 4.205 15.752 ( 0.000 3.161 0.075) 3.162 16.044 ( -0.000 -0.510 -0.086) 0.517 16.425 ( -0.000 -2.102 -0.290) 2.122 16.999 ( 0.000 -0.118 -0.590) 0.601 17.154 ( -0.000 -1.821 -0.175) 1.829 18.378 ( 0.000 3.470 -1.435) 3.755 18.556 ( -0.000 -1.437 0.661) 1.582 18.931 ( 0.000 5.075 -7.975) 9.453 ======================= Grid point 66 (36/60) ======================= q-point: ( 0.47 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.481 0.481 -2.355) 2.452 1.644 ( 4.832 -4.832 -6.717) 9.582 2.347 ( -7.864 7.864 6.704) 12.985 2.579 ( -1.407 1.407 13.044) 13.194 2.646 ( 0.795 -0.795 7.910) 7.990 2.751 ( 3.603 -3.603 0.561) 5.126 2.831 ( -5.276 5.276 10.369) 12.775 3.411 ( 2.904 -2.904 3.134) 5.166 3.461 ( 4.870 -4.870 -1.042) 6.966 3.513 ( -1.151 1.151 6.993) 7.180 3.582 ( -4.343 4.343 0.973) 6.219 3.689 ( -1.247 1.247 0.262) 1.783 3.871 ( -2.634 2.634 -2.634) 4.562 3.889 ( 2.205 -2.205 0.227) 3.126 4.016 ( 2.640 -2.640 -3.506) 5.122 4.085 ( -0.965 0.965 -1.789) 2.251 4.136 ( -2.133 2.133 0.419) 3.045 4.664 ( 1.176 -1.176 3.062) 3.484 4.796 ( 1.666 -1.666 3.313) 4.066 5.159 ( -1.778 1.778 -0.517) 2.567 5.210 ( 4.427 -4.427 2.790) 6.855 5.393 ( 0.006 -0.006 1.969) 1.969 5.704 ( -1.118 1.118 2.571) 3.018 5.774 ( 1.135 -1.135 1.461) 2.171 6.265 ( -2.167 2.167 2.446) 3.922 7.539 ( -0.408 0.408 3.427) 3.475 7.571 ( 0.927 -0.927 3.080) 3.347 8.648 ( -0.102 0.102 4.493) 4.495 15.854 ( -3.549 3.549 0.674) 5.064 15.943 ( -1.590 1.590 -1.283) 2.589 16.441 ( 6.548 -6.548 -0.306) 9.265 17.001 ( -1.753 1.753 0.492) 2.527 17.122 ( 2.429 -2.429 -0.376) 3.455 18.475 ( -0.551 0.551 -2.459) 2.579 18.490 ( -0.518 0.518 -0.536) 0.908 18.982 ( -2.375 2.375 -8.071) 8.742 ======================= Grid point 71 (37/60) ======================= q-point: ( 0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 20.299 2.488) 20.451 1.048 ( 0.000 12.046 25.289) 28.012 1.699 ( 0.000 23.600 8.109) 24.954 1.930 ( -0.000 1.140 10.823) 10.883 2.023 ( 0.000 5.546 14.097) 15.149 2.472 ( 0.000 4.979 6.191) 7.944 2.753 ( 0.000 0.723 0.330) 0.795 2.874 ( 0.000 6.793 1.415) 6.939 3.413 ( 0.000 4.494 0.104) 4.495 3.487 ( -0.000 -8.241 -0.155) 8.243 3.636 ( -0.000 -15.865 6.604) 17.184 3.769 ( -0.000 -2.168 -1.376) 2.568 3.812 ( -0.000 -0.417 0.134) 0.438 4.029 ( 0.000 -0.031 -9.081) 9.081 4.131 ( -0.000 -1.954 -3.980) 4.433 4.339 ( -0.000 -6.186 -4.612) 7.716 4.433 ( -0.000 -1.527 -2.053) 2.558 4.648 ( -0.000 0.275 3.982) 3.992 4.702 ( -0.000 -4.974 9.631) 10.839 4.942 ( 0.000 7.817 3.216) 8.453 5.110 ( 0.000 1.492 -0.099) 1.495 5.419 ( 0.000 4.189 -0.250) 4.196 5.693 ( -0.000 -3.527 0.501) 3.562 5.876 ( -0.000 -4.604 -1.033) 4.719 6.148 ( -0.000 -1.379 -0.119) 1.384 7.394 ( -0.000 0.632 2.377) 2.460 7.394 ( -0.000 0.035 4.132) 4.132 8.537 ( -0.000 -3.075 6.495) 7.186 15.736 ( -0.000 -2.506 0.166) 2.511 16.008 ( 0.000 2.358 0.211) 2.367 16.444 ( 0.000 1.729 -0.268) 1.750 17.139 ( 0.000 3.467 0.046) 3.467 17.140 ( -0.000 -4.586 -2.292) 5.127 18.343 ( 0.000 2.332 -0.266) 2.347 18.516 ( 0.000 2.303 0.457) 2.348 19.148 ( 0.000 5.599 -9.375) 10.920 ======================= Grid point 72 (38/60) ======================= q-point: ( 0.26 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.672 14.979 11.310) 18.782 1.413 ( 1.869 15.183 11.736) 19.281 1.760 ( -7.541 1.965 13.435) 15.532 2.027 ( -1.925 -2.439 2.976) 4.303 2.250 ( -4.665 6.498 4.917) 9.389 2.322 ( -3.581 5.244 7.384) 9.739 2.819 ( 6.122 -2.032 0.142) 6.452 3.109 ( 2.900 -16.740 11.907) 20.746 3.319 ( 8.570 5.184 1.610) 10.144 3.429 ( -3.959 5.649 -1.149) 6.993 3.610 ( 5.192 1.501 -0.214) 5.408 3.719 ( 0.274 -2.336 -0.522) 2.409 3.824 ( 0.654 -0.724 -0.322) 1.027 4.036 ( -1.776 1.853 -2.833) 3.823 4.127 ( 3.424 0.923 -2.117) 4.130 4.200 ( -4.275 -0.242 -8.380) 9.411 4.360 ( -4.556 -4.361 -5.058) 8.084 4.561 ( -0.938 -2.885 6.326) 7.016 4.645 ( 1.184 -2.526 6.086) 6.695 5.076 ( -0.807 4.347 1.205) 4.583 5.184 ( 2.852 1.015 0.188) 3.033 5.381 ( -2.106 -2.450 0.525) 3.273 5.630 ( -1.548 -1.622 0.711) 2.352 5.766 ( 0.117 -2.387 0.603) 2.464 6.121 ( 0.360 -1.152 1.858) 2.216 7.394 ( -0.557 0.543 4.194) 4.266 7.405 ( -0.265 0.529 1.815) 1.909 8.503 ( 0.013 -0.468 2.897) 2.935 15.729 ( -2.171 2.990 0.565) 3.738 15.971 ( -3.439 0.830 -0.334) 3.553 16.563 ( 7.724 -2.758 -0.231) 8.205 17.057 ( 1.236 -3.175 -1.863) 3.883 17.180 ( 1.698 -1.455 -0.078) 2.237 18.425 ( -1.141 5.088 -0.252) 5.221 18.545 ( -1.031 0.866 -0.729) 1.531 19.195 ( -2.856 2.990 -4.865) 6.384 ======================= Grid point 82 (39/60) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 0.000 -13.886) 13.886 0.879 ( 0.000 0.000 -13.886) 13.886 2.410 ( 0.000 0.000 -25.911) 25.911 2.529 ( 0.000 0.000 -7.512) 7.512 2.638 ( 0.000 0.000 -11.997) 11.997 2.638 ( 0.000 0.000 -11.997) 11.997 2.698 ( -0.000 -0.000 0.711) 0.711 2.930 ( 0.000 0.000 -10.335) 10.335 3.434 ( 0.000 0.000 -3.024) 3.024 3.434 ( 0.000 0.000 -3.024) 3.024 3.686 ( 0.000 0.000 -0.773) 0.773 3.817 ( -0.000 -0.000 1.580) 1.580 3.880 ( -0.000 -0.000 6.564) 6.564 3.880 ( -0.000 -0.000 6.564) 6.564 4.141 ( -0.000 -0.000 9.754) 9.754 4.457 ( -0.000 -0.000 3.383) 3.383 4.539 ( -0.000 -0.000 8.004) 8.004 4.739 ( 0.000 0.000 -3.409) 3.409 4.739 ( 0.000 0.000 -3.409) 3.409 5.124 ( 0.000 0.000 -0.703) 0.703 5.165 ( 0.000 0.000 -6.955) 6.955 5.414 ( 0.000 0.000 -3.372) 3.372 5.823 ( 0.000 0.000 -0.118) 0.118 5.823 ( 0.000 0.000 -0.118) 0.118 6.136 ( 0.000 0.000 -2.663) 2.663 7.521 ( 0.000 0.000 -3.475) 3.475 7.521 ( 0.000 0.000 -3.475) 3.475 9.008 ( -0.000 -0.000 4.859) 4.859 15.944 ( 0.000 0.000 -0.390) 0.390 15.944 ( 0.000 0.000 -0.390) 0.390 16.280 ( -0.000 -0.000 0.608) 0.608 17.006 ( 0.000 0.000 -0.912) 0.912 17.208 ( -0.000 -0.000 2.482) 2.482 18.357 ( 0.000 0.000 -1.296) 1.296 18.357 ( 0.000 0.000 -1.296) 1.296 18.593 ( 0.000 0.000 -5.092) 5.092 ======================= Grid point 84 (40/60) ======================= q-point: (-0.17 -0.17 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 7.229 7.229 -9.808) 14.167 1.862 ( 9.900 9.900 1.379) 14.068 2.123 ( -5.670 -5.670 -7.483) 10.968 2.481 ( -2.953 -2.953 -14.734) 15.315 2.623 ( 4.312 4.312 -5.155) 7.985 2.634 ( 0.859 0.859 -19.402) 19.440 2.960 ( 3.323 3.323 -0.986) 4.802 2.981 ( -8.606 -8.606 2.560) 12.437 3.571 ( 4.034 4.034 3.078) 6.482 3.589 ( -1.758 -1.758 3.891) 4.617 3.695 ( 7.340 7.340 -2.142) 10.599 3.788 ( -4.284 -4.284 3.129) 6.819 3.793 ( -0.114 -0.114 1.497) 1.506 3.937 ( 0.918 0.918 -6.110) 6.246 3.979 ( 1.521 1.521 3.527) 4.131 4.042 ( -2.806 -2.806 -6.000) 7.194 4.224 ( -3.505 -3.505 4.139) 6.458 4.816 ( 0.567 0.567 -4.006) 4.085 4.912 ( -3.461 -3.461 -3.334) 5.922 5.015 ( 1.593 1.593 1.819) 2.896 5.251 ( -0.369 -0.369 -4.632) 4.662 5.423 ( 1.420 1.420 -1.474) 2.491 5.690 ( -2.537 -2.537 -2.108) 4.161 5.799 ( -0.113 -0.113 0.476) 0.503 6.165 ( 0.312 0.312 -0.549) 0.704 7.512 ( -0.167 -0.167 -4.133) 4.140 7.607 ( 0.263 0.263 -3.553) 3.573 8.669 ( -1.795 -1.795 -2.927) 3.875 15.749 ( -1.534 -1.534 -2.478) 3.293 15.878 ( 0.219 0.219 1.616) 1.645 16.669 ( 2.900 2.900 0.492) 4.130 16.969 ( -1.415 -1.415 3.384) 3.931 17.215 ( 1.670 1.670 -0.079) 2.363 18.410 ( 1.601 1.601 -2.168) 3.134 18.521 ( -1.760 -1.760 -1.028) 2.693 18.797 ( 1.910 1.910 7.882) 8.332 ======================= Grid point 87 (41/60) ======================= q-point: (-0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.000 3.757 -8.386) 9.190 1.522 ( -0.000 -12.154 -7.593) 14.331 2.518 ( 0.000 10.693 0.010) 10.693 2.710 ( -0.000 -2.212 0.184) 2.220 2.747 ( 0.000 2.200 3.995) 4.560 2.792 ( -0.000 -1.316 6.252) 6.389 3.032 ( -0.000 -9.144 0.914) 9.190 3.280 ( 0.000 6.600 -5.152) 8.373 3.478 ( -0.000 -3.555 2.261) 4.213 3.586 ( -0.000 -3.784 0.634) 3.837 3.685 ( 0.000 4.381 -2.025) 4.826 3.717 ( 0.000 10.103 -4.429) 11.031 3.728 ( 0.000 1.457 1.165) 1.866 3.949 ( -0.000 -6.203 -4.865) 7.883 4.003 ( 0.000 0.523 -0.395) 0.655 4.033 ( -0.000 -4.527 11.648) 12.497 4.234 ( 0.000 4.744 4.250) 6.369 4.740 ( -0.000 0.671 3.018) 3.092 4.818 ( -0.000 -2.551 1.284) 2.856 5.138 ( 0.000 1.778 0.023) 1.778 5.227 ( -0.000 -5.896 2.300) 6.329 5.437 ( 0.000 1.067 0.940) 1.423 5.765 ( 0.000 1.605 1.920) 2.502 5.798 ( -0.000 -1.023 1.583) 1.885 6.303 ( 0.000 2.189 -1.760) 2.808 7.582 ( -0.000 0.092 0.860) 0.865 7.605 ( -0.000 -1.768 1.092) 2.078 8.753 ( -0.000 1.465 5.064) 5.271 15.864 ( 0.000 6.636 -0.358) 6.645 15.996 ( -0.000 -2.244 -0.739) 2.363 16.340 ( -0.000 -5.288 0.256) 5.294 17.057 ( 0.000 3.227 1.884) 3.737 17.082 ( -0.000 -3.167 -0.630) 3.230 18.409 ( 0.000 2.474 -2.255) 3.347 18.490 ( -0.000 -4.149 -0.904) 4.246 18.845 ( 0.000 1.933 -7.792) 8.028 ======================= Grid point 90 (42/60) ======================= q-point: ( 0.62 -0.18 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -6.721 6.721 9.551) 13.475 1.787 ( -6.448 6.448 -5.336) 10.566 2.242 ( 3.708 -3.708 3.231) 6.159 2.681 ( 1.936 -1.936 4.709) 5.447 2.691 ( -0.982 0.982 2.222) 2.620 2.865 ( -1.460 1.460 3.289) 3.883 2.974 ( 9.311 -9.311 1.776) 13.287 2.986 ( -2.625 2.625 0.988) 3.842 3.503 ( 0.188 -0.188 -2.042) 2.060 3.592 ( -1.473 1.473 2.568) 3.307 3.717 ( -4.864 4.864 -1.282) 6.997 3.740 ( -1.054 1.054 -2.230) 2.682 3.762 ( 3.767 -3.767 0.601) 5.361 3.936 ( -1.724 1.724 -0.605) 2.513 4.017 ( -1.860 1.860 3.006) 3.995 4.137 ( 1.552 -1.552 2.177) 3.091 4.141 ( 3.028 -3.028 -3.984) 5.849 4.875 ( -0.986 0.986 1.751) 2.238 4.960 ( -2.490 2.490 -3.511) 4.973 4.971 ( 3.431 -3.431 2.698) 5.551 5.332 ( 0.265 -0.265 2.487) 2.515 5.447 ( -1.196 1.196 0.740) 1.846 5.737 ( 1.545 -1.545 2.412) 3.255 5.773 ( 0.071 -0.071 -2.099) 2.101 6.177 ( 0.692 -0.692 0.549) 1.123 7.593 ( -0.078 0.078 3.460) 3.461 7.638 ( -0.153 0.153 -0.427) 0.479 8.706 ( 1.201 -1.201 0.704) 1.838 15.800 ( 1.202 -1.202 2.500) 3.024 15.841 ( 0.235 -0.235 -2.076) 2.102 16.661 ( -3.198 3.198 -0.178) 4.526 16.921 ( 1.785 -1.785 -1.346) 2.860 17.216 ( -1.577 1.577 0.064) 2.232 18.440 ( -2.070 2.070 0.855) 3.049 18.579 ( 2.874 -2.874 4.710) 6.221 18.649 ( -1.331 1.331 -6.648) 6.910 ======================= Grid point 92 (43/60) ======================= q-point: ( 0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 15.656 -1.265) 15.707 1.670 ( 0.000 7.969 9.115) 12.107 2.175 ( -0.000 2.347 17.401) 17.559 2.182 ( 0.000 4.053 8.621) 9.526 2.421 ( -0.000 -0.403 12.736) 12.742 2.686 ( -0.000 0.421 5.526) 5.542 2.818 ( -0.000 0.923 6.093) 6.163 3.111 ( 0.000 5.604 6.019) 8.223 3.382 ( -0.000 -13.016 12.381) 17.964 3.521 ( 0.000 9.363 -2.997) 9.831 3.530 ( 0.000 2.955 0.254) 2.966 3.690 ( -0.000 -1.522 -1.242) 1.964 3.753 ( -0.000 -1.725 -1.785) 2.483 3.988 ( 0.000 2.801 -3.573) 4.540 4.060 ( 0.000 0.182 -0.626) 0.652 4.127 ( -0.000 -2.110 -5.130) 5.547 4.292 ( -0.000 -4.029 -5.192) 6.572 4.704 ( -0.000 -6.462 3.848) 7.521 4.731 ( -0.000 -1.609 4.953) 5.207 5.093 ( 0.000 3.193 -0.264) 3.204 5.172 ( 0.000 1.335 2.937) 3.226 5.428 ( -0.000 -3.333 0.775) 3.422 5.666 ( -0.000 -0.565 1.508) 1.611 5.788 ( -0.000 -3.488 1.128) 3.666 6.171 ( 0.000 1.430 2.842) 3.181 7.469 ( -0.000 0.536 3.469) 3.510 7.490 ( -0.000 -0.270 4.904) 4.911 8.582 ( -0.000 -2.040 4.331) 4.788 15.750 ( 0.000 3.416 0.116) 3.418 16.045 ( 0.000 0.209 0.016) 0.209 16.432 ( -0.000 -2.232 -0.383) 2.264 17.019 ( -0.000 -1.854 -1.380) 2.311 17.157 ( -0.000 -1.579 -0.136) 1.585 18.407 ( 0.000 4.594 -1.376) 4.796 18.554 ( 0.000 0.592 -0.316) 0.671 19.094 ( 0.000 4.572 -7.819) 9.058 ======================= Grid point 93 (44/60) ======================= q-point: ( 0.41 -0.19 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -4.292 4.292 -1.528) 6.258 1.750 ( 3.793 -3.793 -3.305) 6.300 2.110 ( -7.391 7.391 17.222) 20.146 2.257 ( -3.223 3.223 17.861) 18.433 2.468 ( 2.232 -2.232 9.183) 9.710 2.611 ( -10.009 10.009 8.713) 16.622 2.750 ( 3.080 -3.080 -0.213) 4.361 3.159 ( 9.800 -9.800 20.750) 24.953 3.357 ( 4.008 -4.008 2.129) 6.055 3.492 ( 7.144 -7.144 -1.014) 10.153 3.629 ( -11.681 11.681 -3.031) 16.795 3.683 ( 0.184 -0.184 0.275) 0.378 3.907 ( -4.191 4.191 -0.654) 5.962 4.018 ( -1.731 1.731 -9.433) 9.745 4.072 ( -2.008 2.008 0.466) 2.877 4.082 ( 2.138 -2.138 -2.975) 4.242 4.197 ( -0.149 0.149 -4.305) 4.310 4.601 ( 1.365 -1.365 3.461) 3.964 4.710 ( 1.753 -1.753 5.040) 5.617 5.161 ( -2.017 2.017 0.394) 2.880 5.165 ( 4.824 -4.824 1.552) 6.996 5.351 ( 0.728 -0.728 1.934) 2.191 5.658 ( -1.055 1.055 1.914) 2.427 5.742 ( 1.741 -1.741 1.529) 2.899 6.190 ( -0.949 0.949 4.563) 4.756 7.469 ( -0.594 0.594 3.262) 3.368 7.491 ( 0.322 -0.322 4.449) 4.472 8.561 ( 0.269 -0.269 3.888) 3.907 15.842 ( -4.414 4.414 0.583) 6.270 15.967 ( -1.465 1.465 -1.062) 2.328 16.448 ( 6.845 -6.845 -0.327) 9.685 17.000 ( -0.313 0.313 -0.356) 0.568 17.129 ( 2.233 -2.233 -0.261) 3.169 18.507 ( -2.086 2.086 -1.040) 3.128 18.523 ( -0.885 0.885 -2.199) 2.530 19.137 ( -2.370 2.370 -7.018) 7.778 ======================= Grid point 98 (45/60) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 16.844 -0.000) 16.844 0.865 ( 0.000 22.007 -0.000) 22.007 1.650 ( 0.000 29.376 -0.000) 29.376 1.803 ( 0.000 2.135 -0.000) 2.135 1.849 ( 0.000 3.839 -0.000) 3.839 2.412 ( 0.000 5.236 -0.000) 5.236 2.750 ( 0.000 0.414 -0.000) 0.414 2.870 ( 0.000 6.538 -0.000) 6.538 3.412 ( 0.000 4.448 -0.000) 4.448 3.463 ( -0.000 -21.727 0.000) 21.727 3.574 ( -0.000 -2.919 0.000) 2.919 3.787 ( -0.000 -3.171 0.000) 3.171 3.806 ( 0.000 0.765 -0.000) 0.765 4.177 ( -0.000 -3.588 0.000) 3.588 4.183 ( -0.000 -9.282 0.000) 9.282 4.388 ( 0.000 1.838 -0.000) 1.838 4.455 ( 0.000 0.841 -0.000) 0.841 4.552 ( -0.000 -4.418 0.000) 4.418 4.602 ( -0.000 -0.831 0.000) 0.831 4.906 ( 0.000 9.288 -0.000) 9.288 5.113 ( 0.000 1.280 -0.000) 1.280 5.423 ( 0.000 4.094 -0.000) 4.094 5.688 ( -0.000 -3.652 0.000) 3.652 5.890 ( -0.000 -6.089 0.000) 6.089 6.149 ( -0.000 -2.345 0.000) 2.345 7.347 ( 0.000 0.289 -0.000) 0.289 7.369 ( 0.000 0.663 -0.000) 0.663 8.460 ( 0.000 0.589 -0.000) 0.589 15.735 ( -0.000 -2.496 0.000) 2.496 16.006 ( 0.000 2.332 -0.000) 2.332 16.447 ( 0.000 1.745 -0.000) 1.745 17.139 ( 0.000 3.546 -0.000) 3.546 17.166 ( -0.000 -4.975 0.000) 4.975 18.345 ( 0.000 2.581 -0.000) 2.581 18.512 ( 0.000 2.736 -0.000) 2.736 19.257 ( 0.000 1.038 -0.000) 1.038 ======================= Grid point 99 (46/60) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -0.241 15.979 -0.000) 15.981 1.385 ( 1.542 20.730 -0.000) 20.787 1.590 ( -12.098 0.272 -0.000) 12.101 2.011 ( -1.482 -1.863 0.000) 2.380 2.193 ( 11.518 4.793 0.000) 12.475 2.249 ( -15.610 9.162 -0.000) 18.100 2.817 ( 6.171 -1.914 0.000) 6.461 2.977 ( 0.944 -20.158 0.000) 20.180 3.302 ( 11.989 6.097 0.000) 13.451 3.442 ( -5.702 6.998 -0.000) 9.027 3.613 ( 4.600 1.449 0.000) 4.823 3.724 ( 0.668 -2.549 0.000) 2.635 3.825 ( -0.184 -1.403 0.000) 1.415 4.066 ( -2.605 0.196 -0.000) 2.612 4.152 ( 4.773 -0.727 0.000) 4.828 4.337 ( -4.976 3.269 -0.000) 5.954 4.439 ( -5.485 -4.375 -0.000) 7.016 4.451 ( -2.045 -4.882 0.000) 5.294 4.552 ( 3.682 -0.757 0.000) 3.759 5.061 ( -0.664 4.713 -0.000) 4.760 5.184 ( 3.028 0.893 0.000) 3.157 5.376 ( -2.338 -2.644 0.000) 3.530 5.623 ( -1.561 -1.793 0.000) 2.377 5.760 ( 0.131 -2.573 0.000) 2.576 6.101 ( 0.649 -2.154 0.000) 2.250 7.348 ( -1.054 1.021 -0.000) 1.467 7.386 ( 0.076 0.508 -0.000) 0.513 8.472 ( 0.188 0.177 0.000) 0.258 15.724 ( -2.551 3.041 -0.000) 3.969 15.975 ( -3.158 0.999 -0.000) 3.312 16.565 ( 7.644 -2.822 0.000) 8.148 17.077 ( 1.825 -3.760 0.000) 4.179 17.181 ( 1.681 -1.478 0.000) 2.239 18.427 ( -1.670 5.399 -0.000) 5.651 18.553 ( -0.800 1.187 -0.000) 1.431 19.246 ( -3.154 2.189 -0.000) 3.840 ======================= Grid point 109 (47/60) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 0.000 -12.082) 12.082 1.142 ( 0.000 0.000 -12.082) 12.082 2.676 ( 0.000 0.000 -6.742) 6.742 2.686 ( -0.000 -0.000 0.493) 0.493 2.768 ( 0.000 0.000 -8.797) 8.797 2.783 ( 0.000 0.000 -2.858) 2.858 2.783 ( 0.000 0.000 -2.858) 2.858 3.174 ( 0.000 0.000 -13.458) 13.458 3.491 ( 0.000 0.000 -0.880) 0.880 3.491 ( 0.000 0.000 -0.880) 0.880 3.711 ( 0.000 0.000 -1.720) 1.720 3.782 ( -0.000 -0.000 1.812) 1.812 3.793 ( -0.000 -0.000 0.816) 0.816 3.793 ( -0.000 -0.000 0.816) 0.816 4.005 ( -0.000 -0.000 2.933) 2.933 4.308 ( -0.000 -0.000 14.606) 14.606 4.381 ( -0.000 -0.000 4.083) 4.083 4.785 ( 0.000 0.000 -1.117) 1.117 4.785 ( 0.000 0.000 -1.117) 1.117 5.142 ( 0.000 0.000 -1.080) 1.080 5.204 ( -0.000 -0.000 2.575) 2.575 5.462 ( 0.000 0.000 -1.210) 1.210 5.817 ( -0.000 -0.000 0.915) 0.915 5.817 ( -0.000 -0.000 0.915) 0.915 6.236 ( 0.000 0.000 -6.060) 6.060 7.574 ( 0.000 0.000 -1.665) 1.665 7.574 ( 0.000 0.000 -1.665) 1.665 8.897 ( -0.000 -0.000 5.972) 5.972 15.954 ( 0.000 0.000 -0.591) 0.591 15.954 ( 0.000 0.000 -0.591) 0.591 16.266 ( -0.000 -0.000 0.713) 0.713 17.025 ( 0.000 0.000 -0.959) 0.959 17.154 ( -0.000 -0.000 2.796) 2.796 18.390 ( 0.000 0.000 -2.036) 2.036 18.390 ( 0.000 0.000 -2.036) 2.036 18.714 ( 0.000 0.000 -6.850) 6.850 ======================= Grid point 114 (48/60) ======================= q-point: ( 0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 0.000 6.398 -6.429) 9.070 1.653 ( -0.000 -8.066 -5.283) 9.642 2.475 ( 0.000 10.388 4.605) 11.363 2.585 ( -0.000 2.073 13.410) 13.569 2.605 ( -0.000 0.452 10.010) 10.020 2.707 ( -0.000 -1.534 0.095) 1.537 2.956 ( -0.000 -4.132 6.082) 7.353 3.287 ( 0.000 3.211 3.449) 4.712 3.434 ( -0.000 -7.631 1.337) 7.748 3.470 ( -0.000 -5.665 16.472) 17.419 3.702 ( 0.000 0.869 1.103) 1.404 3.749 ( 0.000 4.806 -3.516) 5.955 3.802 ( 0.000 14.061 -3.931) 14.600 3.863 ( -0.000 -4.234 -3.948) 5.789 4.048 ( -0.000 -4.908 -4.042) 6.358 4.081 ( 0.000 1.293 -3.001) 3.268 4.162 ( 0.000 2.984 2.089) 3.642 4.678 ( -0.000 0.319 3.181) 3.197 4.769 ( -0.000 -2.525 3.492) 4.309 5.117 ( -0.000 -3.255 1.963) 3.802 5.197 ( -0.000 -2.420 0.563) 2.485 5.401 ( -0.000 0.092 2.403) 2.405 5.719 ( 0.000 1.176 2.411) 2.683 5.760 ( -0.000 -2.065 2.085) 2.935 6.291 ( 0.000 2.503 2.865) 3.805 7.544 ( -0.000 0.232 2.792) 2.802 7.560 ( -0.000 -1.090 3.254) 3.432 8.650 ( -0.000 0.002 4.929) 4.929 15.871 ( 0.000 7.139 -0.346) 7.147 16.012 ( -0.000 -1.898 -0.792) 2.056 16.337 ( -0.000 -5.804 0.062) 5.804 17.024 ( 0.000 1.852 1.257) 2.239 17.094 ( -0.000 -2.813 -0.515) 2.859 18.458 ( 0.000 3.223 -2.523) 4.093 18.518 ( -0.000 -1.778 -1.773) 2.511 19.008 ( 0.000 2.263 -8.153) 8.461 ======================= Grid point 119 (49/60) ======================= q-point: ( 0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 19.088 -0.577) 19.096 1.335 ( 0.000 14.523 20.861) 25.418 1.957 ( 0.000 3.575 4.112) 5.449 1.973 ( -0.000 2.766 10.331) 10.694 2.168 ( -0.000 2.094 11.297) 11.490 2.565 ( 0.000 4.392 4.415) 6.228 2.766 ( 0.000 0.387 0.837) 0.923 3.005 ( -0.000 -2.505 3.649) 4.426 3.148 ( -0.000 -11.021 9.476) 14.535 3.528 ( 0.000 3.631 0.000) 3.631 3.578 ( 0.000 9.409 -2.270) 9.679 3.709 ( -0.000 -2.643 -0.679) 2.729 3.776 ( -0.000 -1.434 -0.575) 1.545 4.066 ( 0.000 2.971 -3.227) 4.386 4.084 ( -0.000 -2.586 -1.330) 2.908 4.263 ( 0.000 -1.607 -8.125) 8.282 4.395 ( -0.000 -2.301 -4.968) 5.475 4.599 ( -0.000 -4.254 6.672) 7.912 4.625 ( -0.000 -2.206 5.300) 5.741 5.083 ( 0.000 4.978 1.187) 5.117 5.135 ( 0.000 0.299 0.571) 0.645 5.418 ( -0.000 -4.053 0.214) 4.059 5.643 ( -0.000 -0.872 0.750) 1.150 5.770 ( -0.000 -4.476 0.575) 4.513 6.118 ( -0.000 -1.344 2.176) 2.557 7.401 ( -0.000 0.570 3.523) 3.569 7.408 ( -0.000 0.630 2.310) 2.394 8.503 ( -0.000 -0.659 3.120) 3.189 15.748 ( 0.000 3.611 0.083) 3.612 16.044 ( 0.000 0.717 0.037) 0.718 16.439 ( -0.000 -2.304 -0.273) 2.321 17.048 ( -0.000 -3.380 -1.261) 3.607 17.159 ( -0.000 -1.435 -0.075) 1.437 18.430 ( 0.000 5.355 -0.844) 5.421 18.563 ( 0.000 1.826 -0.468) 1.885 19.230 ( 0.000 2.758 -5.218) 5.902 ======================= Grid point 120 (50/60) ======================= q-point: ( 0.36 -0.24 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -6.390 6.390 -1.512) 9.162 1.622 ( -8.238 8.238 17.898) 21.355 1.874 ( 2.179 -2.179 0.537) 3.128 1.908 ( -5.390 5.390 14.935) 16.768 2.300 ( 3.681 -3.681 6.748) 8.522 2.505 ( -11.691 11.691 2.277) 16.690 2.755 ( 2.684 -2.684 -0.229) 3.803 2.771 ( 11.241 -11.241 15.971) 22.534 3.326 ( 4.218 -4.218 1.011) 6.050 3.508 ( 7.702 -7.702 -0.521) 10.905 3.679 ( 1.217 -1.217 0.151) 1.727 3.682 ( -12.565 12.565 -1.988) 17.881 3.901 ( -4.506 4.506 0.796) 6.422 4.081 ( -1.784 1.784 -0.842) 2.660 4.125 ( 1.499 -1.499 -1.705) 2.721 4.219 ( -1.336 1.336 -9.363) 9.552 4.293 ( 0.113 -0.113 -5.034) 5.036 4.517 ( 0.613 -0.613 4.959) 5.034 4.601 ( 1.659 -1.659 5.434) 5.919 5.145 ( -2.069 2.069 0.974) 3.084 5.147 ( 5.224 -5.224 0.347) 7.395 5.323 ( 1.021 -1.021 0.861) 1.681 5.629 ( -0.966 0.966 0.914) 1.643 5.718 ( 1.998 -1.998 0.845) 2.949 6.101 ( 0.645 -0.645 3.694) 3.805 7.409 ( -0.627 0.627 3.281) 3.399 7.415 ( -0.377 0.377 1.943) 2.015 8.497 ( 0.164 -0.164 2.307) 2.319 15.832 ( -5.033 5.033 0.346) 7.126 15.985 ( -1.450 1.450 -0.624) 2.143 16.453 ( 6.956 -6.956 -0.181) 9.839 17.011 ( 1.008 -1.008 -0.577) 1.538 17.133 ( 2.115 -2.115 -0.133) 2.993 18.527 ( -3.017 3.017 -0.787) 4.338 18.560 ( -1.103 1.103 -1.309) 2.036 19.253 ( -2.193 2.193 -4.166) 5.194 ======================= Grid point 136 (51/60) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 0.000 -9.910) 9.910 1.365 ( 0.000 0.000 -9.910) 9.910 2.681 ( 0.000 0.000 -0.028) 0.028 2.776 ( -0.000 -0.000 3.279) 3.279 2.776 ( -0.000 -0.000 3.279) 3.279 2.780 ( -0.000 -0.000 6.114) 6.114 2.794 ( 0.000 0.000 -4.815) 4.815 3.438 ( -0.000 -0.000 5.037) 5.037 3.438 ( -0.000 -0.000 5.037) 5.037 3.451 ( 0.000 0.000 -12.879) 12.879 3.745 ( -0.000 -0.000 1.836) 1.836 3.756 ( 0.000 0.000 -2.803) 2.803 3.854 ( 0.000 0.000 -5.536) 5.536 3.854 ( 0.000 0.000 -5.536) 5.536 3.955 ( -0.000 -0.000 19.618) 19.618 4.018 ( 0.000 0.000 -3.137) 3.137 4.294 ( -0.000 -0.000 4.494) 4.494 4.783 ( -0.000 -0.000 1.255) 1.255 4.783 ( -0.000 -0.000 1.255) 1.255 5.108 ( -0.000 -0.000 5.908) 5.908 5.167 ( 0.000 0.000 -1.317) 1.317 5.461 ( -0.000 -0.000 1.273) 1.273 5.785 ( -0.000 -0.000 2.182) 2.182 5.785 ( -0.000 -0.000 2.182) 2.182 6.329 ( 0.000 0.000 -2.367) 2.367 7.584 ( -0.000 -0.000 0.777) 0.777 7.584 ( -0.000 -0.000 0.777) 0.777 8.772 ( -0.000 -0.000 6.219) 6.219 15.968 ( 0.000 0.000 -0.834) 0.834 15.968 ( 0.000 0.000 -0.834) 0.834 16.251 ( -0.000 -0.000 0.767) 0.767 17.044 ( 0.000 0.000 -0.876) 0.876 17.098 ( -0.000 -0.000 2.669) 2.669 18.438 ( 0.000 0.000 -2.669) 2.669 18.438 ( 0.000 0.000 -2.669) 2.669 18.866 ( 0.000 0.000 -8.068) 8.068 ======================= Grid point 143 (52/60) ======================= q-point: ( 0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 0.000 8.364 -4.510) 9.502 1.729 ( -0.000 -2.652 -1.910) 3.268 2.248 ( -0.000 5.610 19.102) 19.909 2.310 ( 0.000 6.660 11.787) 13.538 2.375 ( -0.000 -1.002 12.211) 12.252 2.703 ( 0.000 0.849 0.362) 0.923 2.835 ( 0.000 2.178 4.600) 5.089 3.012 ( -0.000 -13.422 22.308) 26.034 3.240 ( -0.000 1.292 3.491) 3.723 3.425 ( -0.000 -9.990 -0.211) 9.992 3.681 ( -0.000 -0.467 0.942) 1.052 3.817 ( 0.000 5.676 -2.891) 6.370 3.877 ( 0.000 17.314 -3.559) 17.676 4.035 ( 0.000 1.156 -9.787) 9.855 4.059 ( -0.000 0.477 1.664) 1.732 4.127 ( 0.000 1.265 -1.961) 2.334 4.205 ( -0.000 -3.994 -5.147) 6.515 4.611 ( -0.000 -1.106 3.507) 3.677 4.682 ( -0.000 -2.390 5.014) 5.555 5.077 ( -0.000 -7.274 1.667) 7.462 5.188 ( 0.000 1.361 0.634) 1.501 5.351 ( -0.000 -1.604 2.190) 2.714 5.674 ( 0.000 0.879 1.862) 2.059 5.719 ( -0.000 -2.655 1.841) 3.230 6.202 ( -0.000 1.186 5.463) 5.591 7.479 ( -0.000 0.334 3.352) 3.369 7.484 ( -0.000 -0.171 3.878) 3.881 8.559 ( -0.000 -0.426 3.962) 3.985 15.878 ( 0.000 7.707 -0.281) 7.712 16.027 ( -0.000 -1.376 -0.700) 1.544 16.337 ( -0.000 -6.331 -0.095) 6.331 17.007 ( 0.000 0.358 0.483) 0.601 17.103 ( -0.000 -2.561 -0.358) 2.586 18.507 ( 0.000 3.874 -2.226) 4.468 18.557 ( 0.000 -0.253 -1.878) 1.895 19.164 ( 0.000 2.130 -6.994) 7.311 ======================= Grid point 148 (53/60) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.000 18.584 -0.000) 18.584 1.336 ( 0.000 20.444 -0.000) 20.444 1.852 ( 0.000 2.289 -0.000) 2.289 1.934 ( 0.000 3.731 -0.000) 3.731 2.032 ( 0.000 4.065 -0.000) 4.065 2.522 ( 0.000 5.565 -0.000) 5.565 2.759 ( 0.000 0.410 -0.000) 0.410 2.974 ( -0.000 -23.142 0.000) 23.142 3.040 ( 0.000 8.196 -0.000) 8.196 3.529 ( 0.000 3.861 -0.000) 3.861 3.602 ( 0.000 9.367 -0.000) 9.367 3.717 ( -0.000 -3.159 0.000) 3.159 3.781 ( -0.000 -1.281 0.000) 1.281 4.099 ( -0.000 -3.682 0.000) 3.682 4.101 ( 0.000 0.396 -0.000) 0.396 4.432 ( 0.000 2.090 -0.000) 2.090 4.446 ( -0.000 -5.079 0.000) 5.079 4.473 ( 0.000 0.713 -0.000) 0.713 4.543 ( -0.000 -4.644 0.000) 4.644 5.068 ( 0.000 5.618 -0.000) 5.618 5.132 ( -0.000 -0.051 0.000) 0.051 5.417 ( -0.000 -4.429 0.000) 4.429 5.636 ( -0.000 -0.971 0.000) 0.971 5.764 ( -0.000 -4.899 0.000) 4.899 6.094 ( -0.000 -2.611 0.000) 2.611 7.363 ( 0.000 1.097 -0.000) 1.097 7.384 ( 0.000 0.657 -0.000) 0.657 8.470 ( 0.000 0.262 -0.000) 0.262 15.747 ( 0.000 3.685 -0.000) 3.685 16.044 ( 0.000 0.896 -0.000) 0.896 16.442 ( -0.000 -2.326 0.000) 2.326 17.062 ( -0.000 -4.033 0.000) 4.033 17.160 ( -0.000 -1.388 0.000) 1.388 18.439 ( 0.000 5.626 -0.000) 5.626 18.569 ( 0.000 2.231 -0.000) 2.231 19.286 ( 0.000 1.600 -0.000) 1.600 ======================= Grid point 149 (54/60) ======================= q-point: ( 0.30 -0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -11.377 11.377 -0.000) 16.090 1.645 ( -6.955 6.955 -0.000) 9.835 1.731 ( -6.376 6.376 -0.000) 9.017 1.882 ( 3.241 -3.241 0.000) 4.584 2.226 ( 4.148 -4.148 0.000) 5.866 2.499 ( -13.816 13.816 -0.000) 19.538 2.583 ( 13.466 -13.466 0.000) 19.044 2.758 ( 2.524 -2.524 0.000) 3.570 3.316 ( 4.171 -4.171 0.000) 5.898 3.513 ( 7.749 -7.749 0.000) 10.958 3.677 ( 1.622 -1.622 0.000) 2.294 3.703 ( -12.749 12.749 -0.000) 18.030 3.891 ( -4.551 4.551 -0.000) 6.436 4.091 ( -1.614 1.614 -0.000) 2.283 4.142 ( 1.470 -1.470 0.000) 2.078 4.364 ( 0.096 -0.096 0.000) 0.136 4.372 ( 2.443 -2.443 0.000) 3.454 4.411 ( -3.375 3.375 -0.000) 4.773 4.526 ( 1.659 -1.659 0.000) 2.346 5.133 ( -2.005 2.005 -0.000) 2.835 5.145 ( 5.408 -5.408 0.000) 7.648 5.315 ( 1.002 -1.002 0.000) 1.418 5.620 ( -0.926 0.926 -0.000) 1.310 5.709 ( 2.070 -2.070 0.000) 2.928 6.061 ( 1.399 -1.399 0.000) 1.979 7.373 ( -1.099 1.099 -0.000) 1.554 7.395 ( -0.225 0.225 -0.000) 0.318 8.473 ( 0.049 -0.049 0.000) 0.069 15.828 ( -5.258 5.258 -0.000) 7.436 15.991 ( -1.457 1.457 -0.000) 2.060 16.455 ( 6.968 -6.968 0.000) 9.854 17.017 ( 1.561 -1.561 0.000) 2.208 17.134 ( 2.075 -2.075 0.000) 2.934 18.535 ( -3.320 3.320 -0.000) 4.695 18.573 ( -1.179 1.179 -0.000) 1.667 19.296 ( -2.087 2.087 -0.000) 2.952 ======================= Grid point 165 (55/60) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 0.000 0.000 -7.542) 7.542 1.542 ( 0.000 0.000 -7.542) 7.542 2.586 ( -0.000 -0.000 11.903) 11.903 2.649 ( -0.000 -0.000 9.473) 9.473 2.649 ( -0.000 -0.000 9.473) 9.473 2.688 ( 0.000 0.000 -0.697) 0.697 2.869 ( 0.000 0.000 -2.728) 2.728 3.331 ( -0.000 -0.000 4.832) 4.832 3.331 ( -0.000 -0.000 4.832) 4.832 3.391 ( -0.000 -0.000 24.414) 24.414 3.709 ( -0.000 -0.000 1.752) 1.752 3.808 ( 0.000 0.000 -10.653) 10.653 3.820 ( 0.000 0.000 -3.377) 3.377 3.977 ( 0.000 0.000 -6.298) 6.298 3.977 ( 0.000 0.000 -6.298) 6.298 4.086 ( 0.000 0.000 -2.901) 2.901 4.203 ( -0.000 -0.000 4.395) 4.395 4.736 ( -0.000 -0.000 3.400) 3.400 4.736 ( -0.000 -0.000 3.400) 3.400 4.994 ( -0.000 -0.000 4.948) 4.948 5.193 ( 0.000 0.000 -1.172) 1.172 5.414 ( -0.000 -0.000 3.228) 3.228 5.734 ( -0.000 -0.000 2.609) 2.609 5.734 ( -0.000 -0.000 2.609) 2.609 6.320 ( -0.000 -0.000 3.213) 3.213 7.546 ( -0.000 -0.000 2.723) 2.723 7.546 ( -0.000 -0.000 2.723) 2.723 8.652 ( -0.000 -0.000 5.481) 5.481 15.987 ( 0.000 0.000 -1.028) 1.028 15.987 ( 0.000 0.000 -1.028) 1.028 16.236 ( -0.000 -0.000 0.742) 0.742 17.050 ( -0.000 -0.000 2.115) 2.115 17.060 ( 0.000 0.000 -0.702) 0.702 18.496 ( 0.000 0.000 -2.914) 2.914 18.496 ( 0.000 0.000 -2.914) 2.914 19.033 ( 0.000 0.000 -8.210) 8.210 ======================= Grid point 174 (56/60) ======================= q-point: ( 0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.000 9.894 -2.983) 10.334 1.661 ( 0.000 13.789 10.893) 17.573 1.945 ( -0.000 -2.769 5.914) 6.530 2.044 ( -0.000 3.371 12.519) 12.965 2.137 ( -0.000 -0.855 10.553) 10.588 2.620 ( -0.000 -20.766 14.616) 25.394 2.691 ( 0.000 5.936 0.691) 5.976 2.784 ( 0.000 3.245 0.961) 3.385 3.192 ( 0.000 3.543 1.455) 3.830 3.433 ( -0.000 -10.793 -0.422) 10.801 3.665 ( -0.000 -1.527 0.584) 1.635 3.858 ( 0.000 6.960 -1.154) 7.055 3.940 ( 0.000 19.019 -2.477) 19.180 4.034 ( -0.000 -1.055 0.617) 1.222 4.136 ( 0.000 3.172 -0.950) 3.311 4.241 ( 0.000 -0.705 -8.072) 8.103 4.319 ( -0.000 -4.875 -5.760) 7.546 4.534 ( -0.000 -1.153 3.999) 4.162 4.573 ( -0.000 -1.977 5.547) 5.889 5.054 ( -0.000 -8.592 0.578) 8.611 5.168 ( 0.000 2.453 1.156) 2.712 5.321 ( -0.000 -2.537 0.809) 2.662 5.646 ( 0.000 0.712 0.916) 1.160 5.691 ( -0.000 -2.829 0.957) 2.987 6.094 ( -0.000 -0.751 4.481) 4.544 7.416 ( -0.000 0.677 2.625) 2.711 7.420 ( -0.000 0.388 2.261) 2.294 8.495 ( -0.000 -0.191 2.241) 2.250 15.882 ( 0.000 8.154 -0.157) 8.156 16.039 ( -0.000 -0.883 -0.415) 0.975 16.339 ( -0.000 -6.719 -0.117) 6.720 17.003 ( -0.000 -0.924 0.017) 0.924 17.108 ( -0.000 -2.415 -0.182) 2.422 18.544 ( 0.000 4.327 -1.317) 4.523 18.589 ( 0.000 0.567 -1.203) 1.330 19.279 ( 0.000 1.711 -4.113) 4.455 ======================= Grid point 195 (57/60) ======================= q-point: ( 0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 0.000 0.000 -5.243) 5.243 1.670 ( 0.000 0.000 -5.243) 5.243 2.334 ( -0.000 -0.000 12.340) 12.340 2.395 ( -0.000 -0.000 15.107) 15.107 2.395 ( -0.000 -0.000 15.107) 15.107 2.707 ( 0.000 0.000 -1.136) 1.136 2.817 ( -0.000 -0.000 29.855) 29.855 2.908 ( 0.000 0.000 -1.229) 1.229 3.259 ( -0.000 -0.000 2.275) 2.275 3.259 ( -0.000 -0.000 2.275) 2.275 3.675 ( -0.000 -0.000 1.570) 1.570 3.886 ( 0.000 0.000 -2.985) 2.985 4.047 ( 0.000 0.000 -11.137) 11.137 4.105 ( 0.000 0.000 -6.274) 6.274 4.105 ( 0.000 0.000 -6.274) 6.274 4.122 ( -0.000 -0.000 3.542) 3.542 4.127 ( 0.000 0.000 -1.299) 1.299 4.651 ( -0.000 -0.000 4.772) 4.772 4.651 ( -0.000 -0.000 4.772) 4.772 4.916 ( -0.000 -0.000 2.695) 2.695 5.208 ( 0.000 0.000 -0.188) 0.188 5.344 ( -0.000 -0.000 3.153) 3.153 5.687 ( -0.000 -0.000 1.987) 1.987 5.687 ( -0.000 -0.000 1.987) 1.987 6.215 ( -0.000 -0.000 6.518) 6.518 7.483 ( -0.000 -0.000 3.309) 3.309 7.483 ( -0.000 -0.000 3.309) 3.309 8.556 ( -0.000 -0.000 4.002) 4.002 16.008 ( 0.000 0.000 -1.006) 1.006 16.008 ( 0.000 0.000 -1.006) 1.006 16.222 ( -0.000 -0.000 0.602) 0.602 17.015 ( -0.000 -0.000 1.330) 1.330 17.072 ( 0.000 0.000 -0.479) 0.479 18.552 ( 0.000 0.000 -2.539) 2.539 18.552 ( 0.000 0.000 -2.539) 2.539 19.188 ( 0.000 0.000 -6.851) 6.851 ======================= Grid point 207 (58/60) ======================= q-point: ( 0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 20.508 -0.000) 20.508 1.696 ( 0.000 11.513 -0.000) 11.513 1.895 ( 0.000 1.503 -0.000) 1.503 1.932 ( -0.000 -8.539 0.000) 8.539 2.001 ( 0.000 2.254 -0.000) 2.254 2.468 ( -0.000 -23.240 0.000) 23.240 2.683 ( 0.000 8.210 -0.000) 8.210 2.777 ( 0.000 2.779 -0.000) 2.779 3.178 ( 0.000 4.403 -0.000) 4.403 3.438 ( -0.000 -10.964 0.000) 10.964 3.659 ( -0.000 -1.974 0.000) 1.974 3.868 ( 0.000 7.548 -0.000) 7.548 3.967 ( 0.000 19.638 -0.000) 19.638 4.029 ( -0.000 -2.021 0.000) 2.021 4.145 ( 0.000 3.096 -0.000) 3.096 4.347 ( -0.000 -3.603 0.000) 3.603 4.410 ( -0.000 -7.128 0.000) 7.128 4.472 ( 0.000 1.448 -0.000) 1.448 4.485 ( 0.000 0.392 -0.000) 0.392 5.049 ( -0.000 -8.881 0.000) 8.881 5.154 ( 0.000 2.440 -0.000) 2.440 5.314 ( -0.000 -2.571 0.000) 2.571 5.637 ( 0.000 0.659 -0.000) 0.659 5.681 ( -0.000 -2.874 0.000) 2.874 6.045 ( -0.000 -1.684 0.000) 1.684 7.388 ( 0.000 1.037 -0.000) 1.037 7.396 ( 0.000 0.403 -0.000) 0.403 8.472 ( 0.000 0.007 -0.000) 0.007 15.884 ( 0.000 8.322 -0.000) 8.322 16.043 ( -0.000 -0.677 0.000) 0.677 16.341 ( -0.000 -6.859 0.000) 6.859 17.003 ( -0.000 -1.450 0.000) 1.450 17.110 ( -0.000 -2.368 0.000) 2.368 18.557 ( 0.000 4.490 -0.000) 4.490 18.602 ( 0.000 0.818 -0.000) 0.818 19.322 ( 0.000 1.475 -0.000) 1.475 ======================= Grid point 228 (59/60) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.000 0.000 -3.692) 3.692 1.758 ( 0.000 0.000 -3.692) 3.692 2.087 ( -0.000 -0.000 13.782) 13.782 2.087 ( -0.000 -0.000 13.782) 13.782 2.117 ( -0.000 -0.000 8.300) 8.300 2.265 ( -0.000 -0.000 22.409) 22.409 2.729 ( 0.000 0.000 -0.911) 0.911 2.924 ( 0.000 0.000 -0.417) 0.417 3.233 ( -0.000 -0.000 0.592) 0.592 3.233 ( -0.000 -0.000 0.592) 0.592 3.648 ( -0.000 -0.000 1.040) 1.040 3.935 ( 0.000 0.000 -1.724) 1.724 4.065 ( -0.000 -0.000 1.958) 1.958 4.143 ( 0.000 0.000 -0.424) 0.424 4.227 ( 0.000 0.000 -5.506) 5.506 4.227 ( 0.000 0.000 -5.506) 5.506 4.231 ( 0.000 0.000 -6.613) 6.613 4.552 ( -0.000 -0.000 4.779) 4.779 4.552 ( -0.000 -0.000 4.779) 4.779 4.883 ( -0.000 -0.000 0.732) 0.732 5.195 ( -0.000 -0.000 1.234) 1.234 5.303 ( -0.000 -0.000 0.874) 0.874 5.657 ( -0.000 -0.000 0.976) 0.976 5.657 ( -0.000 -0.000 0.976) 0.976 6.086 ( -0.000 -0.000 5.439) 5.439 7.424 ( -0.000 -0.000 2.244) 2.244 7.424 ( -0.000 -0.000 2.244) 2.244 8.493 ( -0.000 -0.000 2.101) 2.101 16.026 ( 0.000 0.000 -0.641) 0.641 16.026 ( 0.000 0.000 -0.641) 0.641 16.212 ( -0.000 -0.000 0.341) 0.341 16.995 ( -0.000 -0.000 0.589) 0.589 17.079 ( 0.000 0.000 -0.241) 0.241 18.594 ( 0.000 0.000 -1.493) 1.493 18.594 ( 0.000 0.000 -1.493) 1.493 19.299 ( 0.000 0.000 -3.936) 3.936 ======================= Grid point 261 (60/60) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 0.000 0.000 -0.000) 0.000 1.818 ( 0.000 0.000 -0.000) 0.000 1.912 ( 0.000 0.000 -0.000) 0.000 1.912 ( 0.000 0.000 -0.000) 0.000 2.018 ( -0.000 -0.000 0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.739 ( 0.000 0.000 -0.000) 0.000 2.928 ( 0.000 0.000 -0.000) 0.000 3.228 ( 0.000 0.000 -0.000) 0.000 3.228 ( 0.000 0.000 -0.000) 0.000 3.637 ( 0.000 0.000 -0.000) 0.000 3.953 ( 0.000 0.000 -0.000) 0.000 4.045 ( 0.000 0.000 -0.000) 0.000 4.147 ( 0.000 0.000 -0.000) 0.000 4.297 ( 0.000 -0.000 0.000) 0.000 4.297 ( 0.000 -0.000 0.000) 0.000 4.300 ( 0.000 0.000 -0.000) 0.000 4.489 ( 0.000 0.000 -0.000) 0.000 4.489 ( 0.000 0.000 -0.000) 0.000 4.878 ( 0.000 0.000 -0.000) 0.000 5.179 ( 0.000 0.000 -0.000) 0.000 5.297 ( 0.000 0.000 -0.000) 0.000 5.647 ( 0.000 0.000 -0.000) 0.000 5.647 ( 0.000 0.000 -0.000) 0.000 6.026 ( 0.000 0.000 -0.000) 0.000 7.400 ( 0.000 0.000 -0.000) 0.000 7.400 ( 0.000 0.000 -0.000) 0.000 8.472 ( 0.000 0.000 -0.000) 0.000 16.032 ( 0.000 -0.000 0.000) 0.000 16.032 ( 0.000 0.000 -0.000) 0.000 16.209 ( 0.000 0.000 -0.000) 0.000 16.990 ( 0.000 0.000 -0.000) 0.000 17.082 ( 0.000 0.000 -0.000) 0.000 18.609 ( 0.000 0.000 -0.000) 0.000 18.609 ( 0.000 0.000 -0.000) 0.000 19.340 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16200 10.0 266.899 266.899 260.559 -0.000 0.000 0.000 3/16200 20.0 101.271 101.271 110.745 -0.000 0.000 0.000 3/16200 30.0 43.465 43.465 55.898 -0.000 0.000 0.000 3/16200 40.0 23.840 23.840 33.399 -0.000 0.000 0.000 3/16200 50.0 15.729 15.729 22.624 -0.000 0.000 0.000 3/16200 60.0 11.615 11.615 16.736 -0.000 0.000 0.000 3/16200 70.0 9.195 9.195 13.169 -0.000 0.000 0.000 3/16200 80.0 7.619 7.619 10.826 -0.000 0.000 0.000 3/16200 90.0 6.515 6.515 9.186 -0.000 0.000 0.000 3/16200 100.0 5.699 5.699 7.981 -0.000 0.000 0.000 3/16200 110.0 5.071 5.071 7.061 -0.000 0.000 0.000 3/16200 120.0 4.572 4.572 6.336 -0.000 0.000 0.000 3/16200 130.0 4.167 4.167 5.749 -0.000 0.000 0.000 3/16200 140.0 3.830 3.830 5.266 -0.000 0.000 0.000 3/16200 150.0 3.545 3.545 4.860 -0.000 0.000 0.000 3/16200 160.0 3.302 3.302 4.514 -0.000 0.000 0.000 3/16200 170.0 3.090 3.090 4.216 -0.000 0.000 0.000 3/16200 180.0 2.906 2.906 3.956 -0.000 0.000 0.000 3/16200 190.0 2.742 2.742 3.727 -0.000 0.000 0.000 3/16200 200.0 2.597 2.597 3.524 -0.000 0.000 0.000 3/16200 210.0 2.467 2.467 3.343 -0.000 0.000 0.000 3/16200 220.0 2.350 2.350 3.180 -0.000 0.000 0.000 3/16200 230.0 2.243 2.243 3.033 -0.000 0.000 0.000 3/16200 240.0 2.146 2.146 2.899 -0.000 0.000 0.000 3/16200 250.0 2.057 2.057 2.777 -0.000 0.000 0.000 3/16200 260.0 1.976 1.976 2.665 -0.000 0.000 0.000 3/16200 270.0 1.901 1.901 2.562 -0.000 0.000 0.000 3/16200 280.0 1.831 1.831 2.466 -0.000 0.000 0.000 3/16200 290.0 1.767 1.767 2.378 -0.000 0.000 0.000 3/16200 300.0 1.707 1.707 2.296 -0.000 0.000 0.000 3/16200 310.0 1.651 1.651 2.219 -0.000 0.000 0.000 3/16200 320.0 1.598 1.598 2.148 -0.000 0.000 0.000 3/16200 330.0 1.549 1.549 2.081 -0.000 0.000 0.000 3/16200 340.0 1.503 1.503 2.018 -0.000 0.000 0.000 3/16200 350.0 1.459 1.459 1.959 -0.000 0.000 0.000 3/16200 360.0 1.418 1.418 1.904 -0.000 0.000 0.000 3/16200 370.0 1.380 1.380 1.851 -0.000 0.000 0.000 3/16200 380.0 1.343 1.343 1.801 -0.000 0.000 0.000 3/16200 390.0 1.308 1.308 1.754 -0.000 0.000 0.000 3/16200 400.0 1.275 1.275 1.710 -0.000 0.000 0.000 3/16200 410.0 1.244 1.244 1.667 -0.000 0.000 0.000 3/16200 420.0 1.214 1.214 1.627 -0.000 0.000 0.000 3/16200 430.0 1.186 1.186 1.589 -0.000 0.000 0.000 3/16200 440.0 1.159 1.159 1.552 -0.000 0.000 0.000 3/16200 450.0 1.133 1.133 1.517 -0.000 0.000 0.000 3/16200 460.0 1.108 1.108 1.484 -0.000 0.000 0.000 3/16200 470.0 1.084 1.084 1.452 -0.000 0.000 0.000 3/16200 480.0 1.062 1.062 1.421 -0.000 0.000 0.000 3/16200 490.0 1.040 1.040 1.392 -0.000 0.000 0.000 3/16200 500.0 1.019 1.019 1.364 -0.000 0.000 0.000 3/16200 510.0 0.999 0.999 1.337 -0.000 0.000 0.000 3/16200 520.0 0.980 0.980 1.311 -0.000 0.000 0.000 3/16200 530.0 0.961 0.961 1.286 -0.000 0.000 0.000 3/16200 540.0 0.944 0.944 1.262 -0.000 0.000 0.000 3/16200 550.0 0.926 0.926 1.239 -0.000 0.000 0.000 3/16200 560.0 0.910 0.910 1.217 -0.000 0.000 0.000 3/16200 570.0 0.894 0.894 1.195 -0.000 0.000 0.000 3/16200 580.0 0.878 0.878 1.175 -0.000 0.000 0.000 3/16200 590.0 0.863 0.863 1.155 -0.000 0.000 0.000 3/16200 600.0 0.849 0.849 1.135 -0.000 0.000 0.000 3/16200 610.0 0.835 0.835 1.117 -0.000 0.000 0.000 3/16200 620.0 0.822 0.822 1.098 -0.000 0.000 0.000 3/16200 630.0 0.809 0.809 1.081 -0.000 0.000 0.000 3/16200 640.0 0.796 0.796 1.064 -0.000 0.000 0.000 3/16200 650.0 0.784 0.784 1.048 -0.000 0.000 0.000 3/16200 660.0 0.772 0.772 1.032 -0.000 0.000 0.000 3/16200 670.0 0.760 0.760 1.016 -0.000 0.000 0.000 3/16200 680.0 0.749 0.749 1.001 -0.000 0.000 0.000 3/16200 690.0 0.738 0.738 0.987 -0.000 0.000 0.000 3/16200 700.0 0.728 0.728 0.972 -0.000 0.000 0.000 3/16200 710.0 0.717 0.717 0.959 -0.000 0.000 0.000 3/16200 720.0 0.707 0.707 0.945 -0.000 0.000 0.000 3/16200 730.0 0.698 0.698 0.932 -0.000 0.000 0.000 3/16200 740.0 0.688 0.688 0.920 -0.000 0.000 0.000 3/16200 750.0 0.679 0.679 0.907 -0.000 0.000 0.000 3/16200 760.0 0.670 0.670 0.895 -0.000 0.000 0.000 3/16200 770.0 0.662 0.662 0.884 -0.000 0.000 0.000 3/16200 780.0 0.653 0.653 0.872 -0.000 0.000 0.000 3/16200 790.0 0.645 0.645 0.861 -0.000 0.000 0.000 3/16200 800.0 0.637 0.637 0.851 -0.000 0.000 0.000 3/16200 810.0 0.629 0.629 0.840 -0.000 0.000 0.000 3/16200 820.0 0.621 0.621 0.830 -0.000 0.000 0.000 3/16200 830.0 0.614 0.614 0.820 -0.000 0.000 0.000 3/16200 840.0 0.606 0.606 0.810 -0.000 0.000 0.000 3/16200 850.0 0.599 0.599 0.800 -0.000 0.000 0.000 3/16200 860.0 0.592 0.592 0.791 -0.000 0.000 0.000 3/16200 870.0 0.586 0.586 0.782 -0.000 0.000 0.000 3/16200 880.0 0.579 0.579 0.773 -0.000 0.000 0.000 3/16200 890.0 0.572 0.572 0.764 -0.000 0.000 0.000 3/16200 900.0 0.566 0.566 0.756 -0.000 0.000 0.000 3/16200 910.0 0.560 0.560 0.748 -0.000 0.000 0.000 3/16200 920.0 0.554 0.554 0.739 -0.000 0.000 0.000 3/16200 930.0 0.548 0.548 0.731 -0.000 0.000 0.000 3/16200 940.0 0.542 0.542 0.724 -0.000 0.000 0.000 3/16200 950.0 0.536 0.536 0.716 -0.000 0.000 0.000 3/16200 960.0 0.531 0.531 0.709 -0.000 0.000 0.000 3/16200 970.0 0.525 0.525 0.701 -0.000 0.000 0.000 3/16200 980.0 0.520 0.520 0.694 -0.000 0.000 0.000 3/16200 990.0 0.515 0.515 0.687 -0.000 0.000 0.000 3/16200 1000.0 0.510 0.510 0.680 -0.000 0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m1590.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:37:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|