----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:51:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.745560130000000 5.745560130000000 5.745560130000000 b 5.745560130000000 -5.745560130000000 5.745560130000000 c 5.745560130000000 5.745560130000000 -5.745560130000000 Atomic positions (fractional): *1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 *2 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 3 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 *5 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 6 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 7 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 8 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 9 Br 0.74751944247917 0.74751944247917 0.49503888495834 79.904 10 Br 0.25248055752083 0.50496111504166 0.25248055752083 79.904 11 Br 0.74751944247917 0.49503888495834 0.74751944247917 79.904 12 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 13 Br 0.50496111504166 0.25248055752083 0.25248055752083 79.904 14 Br 0.25248055752083 0.25248055752083 0.50496111504166 79.904 15 Br 0.49503888495834 0.74751944247917 0.74751944247917 79.904 16 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 *17 Th 0.76071362282430 0.76071362282430 0.00000000000000 232.038 18 Th 0.00000000000000 0.76071362282430 0.76071362282430 232.038 19 Th 0.00000000000000 0.23928637717570 0.23928637717570 232.038 20 Th 0.76071362282430 0.00000000000000 0.76071362282430 232.038 21 Th 0.23928637717570 0.00000000000000 0.23928637717570 232.038 22 Th 0.23928637717570 0.23928637717570 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.491120260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.491120260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.491120260000001 Atomic positions (fractional): *1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 1 2 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 1 *3 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 2 4 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 3 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 4 *6 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 > 5 7 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 > 6 8 Br 0.24751944247917 0.50000000000000 0.75248055752083 79.904 > 7 9 Br 0.24751944247917 0.75248055752083 0.50000000000000 79.904 > 8 10 Br 0.24751944247917 0.24751944247917 0.50000000000000 79.904 > 9 11 Br 0.75248055752083 0.50000000000000 0.75248055752083 79.904 > 10 12 Br 0.24751944247917 0.50000000000000 0.24751944247917 79.904 > 11 13 Br 0.50000000000000 0.24751944247917 0.75248055752083 79.904 > 12 14 Br 0.50000000000000 0.75248055752083 0.75248055752083 79.904 > 13 15 Br 0.25248055752083 0.25248055752083 0.00000000000000 79.904 > 14 16 Br 0.50000000000000 0.24751944247917 0.24751944247917 79.904 > 15 17 Br 0.75248055752083 0.24751944247917 0.50000000000000 79.904 > 16 18 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 2 19 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 3 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 4 21 Br 0.75248055752083 0.50000000000000 0.24751944247917 79.904 > 5 22 Br 0.50000000000000 0.75248055752083 0.24751944247917 79.904 > 6 23 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 > 7 24 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 > 8 25 Br 0.74751944247917 0.74751944247917 0.00000000000000 79.904 > 9 26 Br 0.25248055752083 0.00000000000000 0.25248055752083 79.904 > 10 27 Br 0.74751944247917 0.00000000000000 0.74751944247917 79.904 > 11 28 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 > 12 29 Br 0.00000000000000 0.25248055752083 0.25248055752083 79.904 > 13 30 Br 0.75248055752083 0.75248055752083 0.50000000000000 79.904 > 14 31 Br 0.00000000000000 0.74751944247917 0.74751944247917 79.904 > 15 32 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 > 16 *33 Th 0.00000000000000 0.00000000000000 0.76071362282430 232.038 > 17 34 Th 0.76071362282430 0.00000000000000 0.00000000000000 232.038 > 18 35 Th 0.23928637717570 0.00000000000000 0.00000000000000 232.038 > 19 36 Th 0.00000000000000 0.76071362282430 0.00000000000000 232.038 > 20 37 Th 0.00000000000000 0.23928637717570 0.00000000000000 232.038 > 21 38 Th 0.00000000000000 0.00000000000000 0.23928637717570 232.038 > 22 39 Th 0.50000000000000 0.50000000000000 0.26071362282430 232.038 > 17 40 Th 0.26071362282430 0.50000000000000 0.50000000000000 232.038 > 18 41 Th 0.73928637717570 0.50000000000000 0.50000000000000 232.038 > 19 42 Th 0.50000000000000 0.26071362282430 0.50000000000000 232.038 > 20 43 Th 0.50000000000000 0.73928637717570 0.50000000000000 232.038 > 21 44 Th 0.50000000000000 0.50000000000000 0.73928637717570 232.038 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.491120260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.491120260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.491120260000001 Atomic positions (fractional): *1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 1 2 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 1 *3 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 2 4 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 3 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 4 *6 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 > 5 7 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 > 6 8 Br 0.24751944247917 0.50000000000000 0.75248055752083 79.904 > 7 9 Br 0.24751944247917 0.75248055752083 0.50000000000000 79.904 > 8 10 Br 0.24751944247917 0.24751944247917 0.50000000000000 79.904 > 9 11 Br 0.75248055752083 0.50000000000000 0.75248055752083 79.904 > 10 12 Br 0.24751944247917 0.50000000000000 0.24751944247917 79.904 > 11 13 Br 0.50000000000000 0.24751944247917 0.75248055752083 79.904 > 12 14 Br 0.50000000000000 0.75248055752083 0.75248055752083 79.904 > 13 15 Br 0.25248055752083 0.25248055752083 0.00000000000000 79.904 > 14 16 Br 0.50000000000000 0.24751944247917 0.24751944247917 79.904 > 15 17 Br 0.75248055752083 0.24751944247917 0.50000000000000 79.904 > 16 18 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 2 19 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 3 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 4 21 Br 0.75248055752083 0.50000000000000 0.24751944247917 79.904 > 5 22 Br 0.50000000000000 0.75248055752083 0.24751944247917 79.904 > 6 23 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 > 7 24 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 > 8 25 Br 0.74751944247917 0.74751944247917 0.00000000000000 79.904 > 9 26 Br 0.25248055752083 0.00000000000000 0.25248055752083 79.904 > 10 27 Br 0.74751944247917 0.00000000000000 0.74751944247917 79.904 > 11 28 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 > 12 29 Br 0.00000000000000 0.25248055752083 0.25248055752083 79.904 > 13 30 Br 0.75248055752083 0.75248055752083 0.50000000000000 79.904 > 14 31 Br 0.00000000000000 0.74751944247917 0.74751944247917 79.904 > 15 32 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 > 16 *33 Th 0.00000000000000 0.00000000000000 0.76071362282430 232.038 > 17 34 Th 0.76071362282430 0.00000000000000 0.00000000000000 232.038 > 18 35 Th 0.23928637717570 0.00000000000000 0.00000000000000 232.038 > 19 36 Th 0.00000000000000 0.76071362282430 0.00000000000000 232.038 > 20 37 Th 0.00000000000000 0.23928637717570 0.00000000000000 232.038 > 21 38 Th 0.00000000000000 0.00000000000000 0.23928637717570 232.038 > 22 39 Th 0.50000000000000 0.50000000000000 0.26071362282430 232.038 > 17 40 Th 0.26071362282430 0.50000000000000 0.50000000000000 232.038 > 18 41 Th 0.73928637717570 0.50000000000000 0.50000000000000 232.038 > 19 42 Th 0.50000000000000 0.26071362282430 0.50000000000000 232.038 > 20 43 Th 0.50000000000000 0.73928637717570 0.50000000000000 232.038 > 21 44 Th 0.50000000000000 0.50000000000000 0.73928637717570 232.038 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6302068 0.0000000 0.0000000 0.0000000 6.6302068 0.0000000 0.0000000 0.0000000 6.6302068 -------------------------- Born effective charges -------------------------- 1 Co -3.5640466 0.0000000 0.0000000 0.0000000 -3.5640466 0.0000000 0.0000000 0.0000000 -3.5640466 2 Br -5.6813833 0.0000000 0.0000000 0.0000000 -0.8503760 0.0000000 0.0000000 0.0000000 -0.8503760 3 Br -0.8503760 0.0000000 0.0000000 0.0000000 -5.6813833 0.0000000 0.0000000 0.0000000 -0.8503760 4 Br -0.8503760 0.0000000 0.0000000 0.0000000 -0.8503760 0.0000000 0.0000000 0.0000000 -5.6813833 5 Br -1.2596620 0.0000000 0.2356539 0.0000000 -0.2823628 0.0000000 0.2356539 0.0000000 -1.2596620 6 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 7 Br -1.2596620 0.0000000 0.2356539 0.0000000 -0.2823628 0.0000000 0.2356539 0.0000000 -1.2596620 8 Br -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 9 Br -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 10 Br -1.2596620 0.0000000 -0.2356539 0.0000000 -0.2823628 0.0000000 -0.2356539 0.0000000 -1.2596620 11 Br -1.2596620 0.0000000 -0.2356539 0.0000000 -0.2823628 0.0000000 -0.2356539 0.0000000 -1.2596620 12 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 13 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 14 Br -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 15 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 16 Br -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 17 Th 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 18 Th 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 19 Th 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 20 Th 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 21 Th 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 22 Th 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 5502/5502 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 140 Number of blocks in projector: 140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (140, 132), data: False |-- (48, 47), data: True |-- (92, 85), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.030 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 132/132 Permutation basis: 5502/5502 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 140 Number of blocks in projector: 140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (140, 132), data: False |-- (48, 47), data: True |-- (92, 85), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:51:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:51:21]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.745560130000000 5.745560130000000 5.745560130000000 b 5.745560130000000 -5.745560130000000 5.745560130000000 c 5.745560130000000 5.745560130000000 -5.745560130000000 Atomic positions (fractional): 1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 2 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 3 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 5 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 6 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 7 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 8 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 9 Br 0.74751944247917 0.74751944247917 0.49503888495834 79.904 10 Br 0.25248055752083 0.50496111504166 0.25248055752083 79.904 11 Br 0.74751944247917 0.49503888495834 0.74751944247917 79.904 12 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 13 Br 0.50496111504166 0.25248055752083 0.25248055752083 79.904 14 Br 0.25248055752083 0.25248055752083 0.50496111504166 79.904 15 Br 0.49503888495834 0.74751944247917 0.74751944247917 79.904 16 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 17 Th 0.76071362282430 0.76071362282430 0.00000000000000 232.038 18 Th 0.00000000000000 0.76071362282430 0.76071362282430 232.038 19 Th 0.00000000000000 0.23928637717570 0.23928637717570 232.038 20 Th 0.76071362282430 0.00000000000000 0.76071362282430 232.038 21 Th 0.23928637717570 0.00000000000000 0.23928637717570 232.038 22 Th 0.23928637717570 0.23928637717570 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.491120260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.491120260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.491120260000001 Atomic positions (fractional): 1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 1 2 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 1 3 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 4 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 5 6 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 > 6 7 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 > 7 8 Br 0.24751944247917 0.50000000000000 0.75248055752083 79.904 > 8 9 Br 0.24751944247917 0.75248055752083 0.50000000000000 79.904 > 9 10 Br 0.24751944247917 0.24751944247917 0.50000000000000 79.904 > 10 11 Br 0.75248055752083 0.50000000000000 0.75248055752083 79.904 > 11 12 Br 0.24751944247917 0.50000000000000 0.24751944247917 79.904 > 12 13 Br 0.50000000000000 0.24751944247917 0.75248055752083 79.904 > 13 14 Br 0.50000000000000 0.75248055752083 0.75248055752083 79.904 > 14 15 Br 0.25248055752083 0.25248055752083 0.00000000000000 79.904 > 15 16 Br 0.50000000000000 0.24751944247917 0.24751944247917 79.904 > 16 17 Br 0.75248055752083 0.24751944247917 0.50000000000000 79.904 > 17 18 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 3 19 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 4 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 5 21 Br 0.75248055752083 0.50000000000000 0.24751944247917 79.904 > 6 22 Br 0.50000000000000 0.75248055752083 0.24751944247917 79.904 > 7 23 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 > 8 24 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 > 9 25 Br 0.74751944247917 0.74751944247917 0.00000000000000 79.904 > 10 26 Br 0.25248055752083 0.00000000000000 0.25248055752083 79.904 > 11 27 Br 0.74751944247917 0.00000000000000 0.74751944247917 79.904 > 12 28 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 > 13 29 Br 0.00000000000000 0.25248055752083 0.25248055752083 79.904 > 14 30 Br 0.75248055752083 0.75248055752083 0.50000000000000 79.904 > 15 31 Br 0.00000000000000 0.74751944247917 0.74751944247917 79.904 > 16 32 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 > 17 33 Th 0.00000000000000 0.00000000000000 0.76071362282430 232.038 > 33 34 Th 0.76071362282430 0.00000000000000 0.00000000000000 232.038 > 34 35 Th 0.23928637717570 0.00000000000000 0.00000000000000 232.038 > 35 36 Th 0.00000000000000 0.76071362282430 0.00000000000000 232.038 > 36 37 Th 0.00000000000000 0.23928637717570 0.00000000000000 232.038 > 37 38 Th 0.00000000000000 0.00000000000000 0.23928637717570 232.038 > 38 39 Th 0.50000000000000 0.50000000000000 0.26071362282430 232.038 > 33 40 Th 0.26071362282430 0.50000000000000 0.50000000000000 232.038 > 34 41 Th 0.73928637717570 0.50000000000000 0.50000000000000 232.038 > 35 42 Th 0.50000000000000 0.26071362282430 0.50000000000000 232.038 > 36 43 Th 0.50000000000000 0.73928637717570 0.50000000000000 232.038 > 37 44 Th 0.50000000000000 0.50000000000000 0.73928637717570 232.038 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6302068 0.0000000 0.0000000 0.0000000 6.6302068 0.0000000 0.0000000 0.0000000 6.6302068 -------------------------- Born effective charges -------------------------- 1 Co -3.5640466 0.0000000 0.0000000 0.0000000 -3.5640466 0.0000000 0.0000000 0.0000000 -3.5640466 2 Br -5.6813833 0.0000000 0.0000000 0.0000000 -0.8503760 0.0000000 0.0000000 0.0000000 -0.8503760 3 Br -0.8503760 0.0000000 0.0000000 0.0000000 -5.6813833 0.0000000 0.0000000 0.0000000 -0.8503760 4 Br -0.8503760 0.0000000 0.0000000 0.0000000 -0.8503760 0.0000000 0.0000000 0.0000000 -5.6813833 5 Br -1.2596620 0.0000000 0.2356539 0.0000000 -0.2823628 0.0000000 0.2356539 0.0000000 -1.2596620 6 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 7 Br -1.2596620 0.0000000 0.2356539 0.0000000 -0.2823628 0.0000000 0.2356539 0.0000000 -1.2596620 8 Br -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 9 Br -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 10 Br -1.2596620 0.0000000 -0.2356539 0.0000000 -0.2823628 0.0000000 -0.2356539 0.0000000 -1.2596620 11 Br -1.2596620 0.0000000 -0.2356539 0.0000000 -0.2823628 0.0000000 -0.2356539 0.0000000 -1.2596620 12 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 13 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 14 Br -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 15 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 16 Br -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 17 Th 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 18 Th 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 19 Th 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 20 Th 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 21 Th 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 22 Th 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 6, 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] 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:51:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:51:24]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.745560130000000 5.745560130000000 5.745560130000000 b 5.745560130000000 -5.745560130000000 5.745560130000000 c 5.745560130000000 5.745560130000000 -5.745560130000000 Atomic positions (fractional): 1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 2 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 3 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 5 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 6 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 7 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 8 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 9 Br 0.74751944247917 0.74751944247917 0.49503888495834 79.904 10 Br 0.25248055752083 0.50496111504166 0.25248055752083 79.904 11 Br 0.74751944247917 0.49503888495834 0.74751944247917 79.904 12 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 13 Br 0.50496111504166 0.25248055752083 0.25248055752083 79.904 14 Br 0.25248055752083 0.25248055752083 0.50496111504166 79.904 15 Br 0.49503888495834 0.74751944247917 0.74751944247917 79.904 16 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 17 Th 0.76071362282430 0.76071362282430 0.00000000000000 232.038 18 Th 0.00000000000000 0.76071362282430 0.76071362282430 232.038 19 Th 0.00000000000000 0.23928637717570 0.23928637717570 232.038 20 Th 0.76071362282430 0.00000000000000 0.76071362282430 232.038 21 Th 0.23928637717570 0.00000000000000 0.23928637717570 232.038 22 Th 0.23928637717570 0.23928637717570 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.491120260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.491120260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.491120260000001 Atomic positions (fractional): 1 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 1 2 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 1 3 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 4 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 5 6 Br 0.25248055752083 0.00000000000000 0.74751944247917 79.904 > 6 7 Br 0.00000000000000 0.25248055752083 0.74751944247917 79.904 > 7 8 Br 0.24751944247917 0.50000000000000 0.75248055752083 79.904 > 8 9 Br 0.24751944247917 0.75248055752083 0.50000000000000 79.904 > 9 10 Br 0.24751944247917 0.24751944247917 0.50000000000000 79.904 > 10 11 Br 0.75248055752083 0.50000000000000 0.75248055752083 79.904 > 11 12 Br 0.24751944247917 0.50000000000000 0.24751944247917 79.904 > 12 13 Br 0.50000000000000 0.24751944247917 0.75248055752083 79.904 > 13 14 Br 0.50000000000000 0.75248055752083 0.75248055752083 79.904 > 14 15 Br 0.25248055752083 0.25248055752083 0.00000000000000 79.904 > 15 16 Br 0.50000000000000 0.24751944247917 0.24751944247917 79.904 > 16 17 Br 0.75248055752083 0.24751944247917 0.50000000000000 79.904 > 17 18 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 3 19 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 4 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 5 21 Br 0.75248055752083 0.50000000000000 0.24751944247917 79.904 > 6 22 Br 0.50000000000000 0.75248055752083 0.24751944247917 79.904 > 7 23 Br 0.74751944247917 0.00000000000000 0.25248055752083 79.904 > 8 24 Br 0.74751944247917 0.25248055752083 0.00000000000000 79.904 > 9 25 Br 0.74751944247917 0.74751944247917 0.00000000000000 79.904 > 10 26 Br 0.25248055752083 0.00000000000000 0.25248055752083 79.904 > 11 27 Br 0.74751944247917 0.00000000000000 0.74751944247917 79.904 > 12 28 Br 0.00000000000000 0.74751944247917 0.25248055752083 79.904 > 13 29 Br 0.00000000000000 0.25248055752083 0.25248055752083 79.904 > 14 30 Br 0.75248055752083 0.75248055752083 0.50000000000000 79.904 > 15 31 Br 0.00000000000000 0.74751944247917 0.74751944247917 79.904 > 16 32 Br 0.25248055752083 0.74751944247917 0.00000000000000 79.904 > 17 33 Th 0.00000000000000 0.00000000000000 0.76071362282430 232.038 > 33 34 Th 0.76071362282430 0.00000000000000 0.00000000000000 232.038 > 34 35 Th 0.23928637717570 0.00000000000000 0.00000000000000 232.038 > 35 36 Th 0.00000000000000 0.76071362282430 0.00000000000000 232.038 > 36 37 Th 0.00000000000000 0.23928637717570 0.00000000000000 232.038 > 37 38 Th 0.00000000000000 0.00000000000000 0.23928637717570 232.038 > 38 39 Th 0.50000000000000 0.50000000000000 0.26071362282430 232.038 > 33 40 Th 0.26071362282430 0.50000000000000 0.50000000000000 232.038 > 34 41 Th 0.73928637717570 0.50000000000000 0.50000000000000 232.038 > 35 42 Th 0.50000000000000 0.26071362282430 0.50000000000000 232.038 > 36 43 Th 0.50000000000000 0.73928637717570 0.50000000000000 232.038 > 37 44 Th 0.50000000000000 0.50000000000000 0.73928637717570 232.038 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6302068 0.0000000 0.0000000 0.0000000 6.6302068 0.0000000 0.0000000 0.0000000 6.6302068 -------------------------- Born effective charges -------------------------- 1 Co -3.5640466 0.0000000 0.0000000 0.0000000 -3.5640466 0.0000000 0.0000000 0.0000000 -3.5640466 2 Br -5.6813833 0.0000000 0.0000000 0.0000000 -0.8503760 0.0000000 0.0000000 0.0000000 -0.8503760 3 Br -0.8503760 0.0000000 0.0000000 0.0000000 -5.6813833 0.0000000 0.0000000 0.0000000 -0.8503760 4 Br -0.8503760 0.0000000 0.0000000 0.0000000 -0.8503760 0.0000000 0.0000000 0.0000000 -5.6813833 5 Br -1.2596620 0.0000000 0.2356539 0.0000000 -0.2823628 0.0000000 0.2356539 0.0000000 -1.2596620 6 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 7 Br -1.2596620 0.0000000 0.2356539 0.0000000 -0.2823628 0.0000000 0.2356539 0.0000000 -1.2596620 8 Br -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 9 Br -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 10 Br -1.2596620 0.0000000 -0.2356539 0.0000000 -0.2823628 0.0000000 -0.2356539 0.0000000 -1.2596620 11 Br -1.2596620 0.0000000 -0.2356539 0.0000000 -0.2823628 0.0000000 -0.2356539 0.0000000 -1.2596620 12 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 13 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 14 Br -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 15 Br -0.2823628 0.0000000 0.0000000 0.0000000 -1.2596620 -0.2356539 0.0000000 -0.2356539 -1.2596620 16 Br -1.2596620 0.2356539 0.0000000 0.2356539 -1.2596620 0.0000000 0.0000000 0.0000000 -0.2823628 17 Th 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 18 Th 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 19 Th 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 20 Th 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 21 Th 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 0.0000000 0.0000000 0.0000000 2.8361920 22 Th 2.8361920 0.0000000 0.0000000 0.0000000 2.8361920 0.0000000 0.0000000 0.0000000 5.4040804 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.46, Number of G-points: 321, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.007 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.070 ( 0.000 3.789 3.789) 5.358 0.468 ( 0.000 15.315 15.315) 21.659 0.560 ( 0.000 17.523 17.523) 24.782 0.689 ( 0.000 1.420 1.420) 2.008 0.709 ( 0.000 2.517 2.517) 3.560 0.725 ( 0.000 2.156 2.156) 3.049 0.814 ( 0.000 0.314 0.314) 0.444 0.826 ( 0.000 2.122 2.122) 3.001 0.835 ( 0.000 0.218 0.218) 0.308 0.865 ( 0.000 2.409 2.409) 3.408 0.879 ( 0.000 3.870 3.870) 5.473 0.888 ( 0.000 0.421 0.421) 0.596 1.021 ( 0.000 0.704 0.704) 0.995 1.039 ( 0.000 2.215 2.215) 3.133 1.081 ( 0.000 5.593 5.593) 7.910 1.196 ( 0.000 -1.292 -1.292) 1.827 1.219 ( 0.000 0.173 0.173) 0.244 1.298 ( 0.000 0.132 0.132) 0.187 1.300 ( 0.000 0.363 0.363) 0.514 1.356 ( 0.000 2.013 2.013) 2.847 1.420 ( 0.000 -2.288 -2.288) 3.235 1.522 ( 0.000 -1.112 -1.112) 1.573 1.550 ( 0.000 0.679 0.679) 0.961 1.576 ( 0.000 1.651 1.651) 2.335 1.720 ( 0.000 -0.872 -0.872) 1.234 1.783 ( 0.000 3.322 3.322) 4.698 1.814 ( 0.000 5.093 5.093) 7.202 2.195 ( 0.000 0.629 0.629) 0.889 2.204 ( 0.000 1.255 1.255) 1.775 2.213 ( 0.000 1.863 1.863) 2.634 2.855 ( 0.000 -3.303 -3.303) 4.672 2.892 ( 0.000 -0.263 -0.263) 0.372 2.918 ( 0.000 0.321 0.321) 0.454 3.052 ( 0.000 0.709 0.709) 1.002 3.062 ( 0.000 1.407 1.407) 1.990 3.358 ( 0.000 -7.363 -7.363) 10.412 3.544 ( 0.000 -4.669 -4.669) 6.603 3.588 ( 0.000 -2.951 -2.951) 4.173 3.621 ( 0.000 -7.040 -7.040) 9.956 3.699 ( 0.000 -3.097 -3.097) 4.380 3.715 ( 0.000 -3.123 -3.123) 4.416 3.856 ( 0.000 -3.386 -3.386) 4.788 3.949 ( 0.000 0.093 0.093) 0.131 3.994 ( 0.000 -0.977 -0.977) 1.382 4.016 ( 0.000 -1.238 -1.238) 1.751 4.020 ( 0.000 1.036 1.036) 1.465 4.042 ( 0.000 3.974 3.974) 5.620 4.092 ( 0.000 -3.039 -3.039) 4.298 4.123 ( 0.000 0.358 0.358) 0.506 4.168 ( 0.000 4.090 4.090) 5.785 4.350 ( 0.000 -2.541 -2.541) 3.594 4.408 ( 0.000 -1.806 -1.806) 2.554 4.423 ( 0.000 -0.579 -0.579) 0.819 4.951 ( 0.000 1.112 1.112) 1.573 4.968 ( 0.000 2.071 2.071) 2.928 5.037 ( 0.000 -1.852 -1.852) 2.619 5.055 ( 0.000 2.682 2.682) 3.793 5.062 ( 0.000 -0.373 -0.373) 0.528 5.085 ( 0.000 0.913 0.913) 1.291 5.212 ( 0.000 0.635 0.635) 0.898 5.493 ( 0.000 -0.480 -0.480) 0.678 5.542 ( 0.000 2.372 2.372) 3.354 5.549 ( 0.000 2.761 2.761) 3.904 7.118 ( 0.000 -0.759 -0.759) 1.073 7.134 ( 0.000 0.246 0.246) 0.348 7.320 ( 0.000 -0.723 -0.723) 1.023 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.180 ( 0.000 3.162 3.162) 4.472 0.707 ( 0.000 0.024 0.024) 0.034 0.731 ( 0.000 1.129 1.129) 1.597 0.755 ( 0.000 0.775 0.775) 1.097 0.794 ( 0.000 0.914 0.914) 1.293 0.841 ( 0.000 0.198 0.198) 0.280 0.857 ( 0.000 1.282 1.282) 1.813 0.894 ( 0.000 7.909 7.909) 11.185 0.907 ( 0.000 2.821 2.821) 3.989 0.946 ( 0.000 2.501 2.501) 3.537 0.970 ( 0.000 2.072 2.072) 2.930 1.020 ( 0.000 9.476 9.476) 13.401 1.031 ( 0.000 -0.317 -0.317) 0.448 1.099 ( 0.000 -0.128 -0.128) 0.182 1.191 ( 0.000 2.462 2.462) 3.482 1.234 ( 0.000 0.793 0.793) 1.122 1.278 ( 0.000 5.174 5.174) 7.317 1.307 ( 0.000 0.496 0.496) 0.701 1.348 ( 0.000 3.974 3.974) 5.620 1.359 ( 0.000 -1.691 -1.691) 2.391 1.434 ( 0.000 2.582 2.582) 3.651 1.482 ( 0.000 -1.062 -1.062) 1.502 1.570 ( 0.000 0.571 0.571) 0.807 1.615 ( 0.000 0.945 0.945) 1.337 1.686 ( 0.000 -1.289 -1.289) 1.823 1.910 ( 0.000 4.864 4.864) 6.879 1.978 ( 0.000 5.130 5.130) 7.255 2.218 ( 0.000 0.834 0.834) 1.180 2.252 ( 0.000 1.768 1.768) 2.500 2.285 ( 0.000 2.702 2.702) 3.821 2.702 ( 0.000 -6.396 -6.396) 9.045 2.881 ( 0.000 -0.397 -0.397) 0.562 2.901 ( 0.000 -1.261 -1.261) 1.783 3.077 ( 0.000 -1.386 -1.386) 1.960 3.137 ( 0.000 3.277 3.277) 4.634 3.145 ( 0.000 -3.873 -3.873) 5.477 3.422 ( 0.000 -5.869 -5.869) 8.299 3.428 ( 0.000 -3.151 -3.151) 4.456 3.493 ( 0.000 -2.985 -2.985) 4.222 3.591 ( 0.000 -3.634 -3.634) 5.139 3.602 ( 0.000 -3.899 -3.899) 5.513 3.747 ( 0.000 -3.841 -3.841) 5.432 3.912 ( 0.000 -4.536 -4.536) 6.415 3.949 ( 0.000 -1.662 -1.662) 2.351 3.959 ( 0.000 0.467 0.467) 0.661 4.036 ( 0.000 0.320 0.320) 0.453 4.041 ( 0.000 -0.696 -0.696) 0.984 4.127 ( 0.000 -0.059 -0.059) 0.084 4.135 ( 0.000 2.224 2.224) 3.145 4.283 ( 0.000 -1.889 -1.889) 2.671 4.291 ( 0.000 3.387 3.387) 4.790 4.355 ( 0.000 -1.417 -1.417) 2.004 4.406 ( 0.000 -0.483 -0.483) 0.683 4.986 ( 0.000 -1.413 -1.413) 1.999 4.986 ( 0.000 1.089 1.089) 1.540 5.029 ( 0.000 1.757 1.757) 2.485 5.049 ( 0.000 -0.279 -0.279) 0.394 5.112 ( 0.000 0.785 0.785) 1.111 5.137 ( 0.000 2.421 2.421) 3.424 5.233 ( 0.000 0.587 0.587) 0.830 5.478 ( 0.000 -0.495 -0.495) 0.700 5.610 ( 0.000 1.932 1.932) 2.732 5.628 ( 0.000 2.231 2.231) 3.156 7.094 ( 0.000 -0.741 -0.741) 1.048 7.142 ( 0.000 0.246 0.246) 0.348 7.297 ( 0.000 -0.753 -0.753) 1.064 ======================= Grid point 3 (4/16) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.741 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 -0.000 -0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 -0.000 -0.000) 0.000 1.433 ( 0.000 -0.000 -0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.146 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 14.823 14.823 2.609) 21.125 0.560 ( 15.347 15.347 2.345) 21.830 0.711 ( 1.882 1.882 -0.605) 2.729 0.742 ( 0.458 0.458 1.214) 1.376 0.749 ( 0.291 0.291 0.889) 0.979 0.823 ( 1.159 1.159 1.067) 1.956 0.835 ( 1.164 1.164 -0.324) 1.678 0.847 ( 0.785 0.785 3.220) 3.406 0.882 ( 5.092 5.092 0.205) 7.204 0.936 ( 1.225 1.225 4.644) 4.957 0.943 ( 1.514 1.514 3.236) 3.880 0.968 ( 0.440 0.440 12.931) 12.946 1.026 ( 2.848 2.848 -2.046) 4.517 1.112 ( -0.987 -0.987 0.715) 1.568 1.185 ( 3.310 3.310 5.740) 7.407 1.209 ( 2.951 2.951 2.901) 5.082 1.232 ( 0.609 0.609 2.129) 2.297 1.307 ( 0.334 0.334 1.106) 1.203 1.315 ( 0.682 0.682 1.810) 2.051 1.367 ( -2.000 -2.000 -1.912) 3.414 1.416 ( 0.800 0.800 4.628) 4.764 1.518 ( 0.723 0.723 -2.224) 2.448 1.535 ( 1.221 1.221 -1.700) 2.423 1.616 ( -0.771 -0.771 3.449) 3.617 1.758 ( 3.242 3.242 -0.714) 4.640 1.792 ( 5.193 5.193 -1.365) 7.470 1.955 ( -0.138 -0.138 10.140) 10.142 2.212 ( 1.688 1.688 0.169) 2.394 2.249 ( 1.099 1.099 2.433) 2.887 2.250 ( 1.061 1.061 2.654) 3.049 2.765 ( -1.904 -1.904 -7.099) 7.593 2.857 ( -3.057 -3.057 0.140) 4.325 2.953 ( 3.916 3.916 -1.141) 5.655 3.035 ( 0.230 0.230 -1.380) 1.417 3.126 ( -1.386 -1.386 6.909) 7.181 3.189 ( -6.311 -6.311 -7.214) 11.476 3.436 ( -1.681 -1.681 -6.685) 7.095 3.487 ( -0.342 -0.342 -5.617) 5.638 3.552 ( -4.811 -4.811 -3.011) 7.440 3.568 ( -3.205 -3.205 -3.978) 6.030 3.687 ( -6.933 -6.933 1.875) 9.982 3.777 ( -2.032 -2.032 -4.950) 5.723 3.915 ( -3.009 -3.009 -0.657) 4.305 3.938 ( -2.449 -2.449 -3.073) 4.630 3.975 ( -3.508 -3.508 -0.414) 4.978 3.991 ( -1.297 -1.297 -0.614) 1.934 4.011 ( -3.825 -3.825 -1.756) 5.687 4.153 ( 5.376 5.376 0.455) 7.616 4.203 ( 3.472 3.472 2.456) 5.490 4.228 ( 2.925 2.925 2.742) 4.963 4.312 ( 0.391 0.391 -3.113) 3.162 4.354 ( -1.223 -1.223 -2.099) 2.720 4.406 ( -3.213 -3.213 0.759) 4.607 4.997 ( 1.636 1.636 1.813) 2.939 5.001 ( 1.685 1.685 1.350) 2.739 5.026 ( 1.005 1.005 -1.975) 2.433 5.031 ( 1.167 1.167 -2.265) 2.802 5.105 ( -0.818 -0.818 1.714) 2.068 5.118 ( 2.807 2.807 2.129) 4.505 5.207 ( -1.331 -1.331 0.761) 2.030 5.515 ( 1.892 1.892 -0.676) 2.760 5.581 ( 1.772 1.772 1.370) 2.856 5.600 ( 1.707 1.707 2.611) 3.556 7.113 ( -0.738 -0.738 -0.089) 1.048 7.134 ( -0.401 -0.401 1.127) 1.262 7.297 ( -0.538 -0.538 -1.777) 1.933 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 29.720 0.597 1.301) 29.754 0.717 ( 1.358 0.254 -0.382) 1.434 0.735 ( 0.088 0.955 -0.124) 0.967 0.755 ( -0.168 -0.302 0.467) 0.581 0.823 ( 2.408 0.501 0.095) 2.461 0.843 ( 0.505 0.790 -0.452) 1.041 0.865 ( -0.139 0.169 0.208) 0.301 0.945 ( 0.575 12.142 1.682) 12.271 0.967 ( 3.545 5.190 0.911) 6.351 0.991 ( 1.488 1.140 1.290) 2.276 0.999 ( 0.716 1.108 1.209) 1.789 1.027 ( 1.714 0.388 -1.626) 2.394 1.074 ( -0.671 -0.417 -2.251) 2.385 1.111 ( -1.286 3.028 1.206) 3.504 1.254 ( 3.901 3.260 0.227) 5.089 1.269 ( 3.932 1.298 0.179) 4.145 1.317 ( 0.263 4.182 0.000) 4.190 1.322 ( -0.452 -0.696 0.123) 0.839 1.340 ( 1.500 0.918 0.335) 1.791 1.389 ( -0.110 4.398 -0.019) 4.399 1.459 ( 2.152 0.022 -1.371) 2.552 1.487 ( 0.854 1.251 -1.569) 2.181 1.543 ( -0.506 3.015 -2.503) 3.951 1.644 ( -0.930 -1.813 2.792) 3.457 1.750 ( 9.944 -0.695 -0.123) 9.969 1.928 ( -0.048 10.539 0.109) 10.540 2.036 ( -0.288 0.511 -0.851) 1.034 2.242 ( 2.323 1.543 0.106) 2.790 2.281 ( 1.529 1.047 0.032) 1.853 2.309 ( 0.060 2.699 0.076) 2.700 2.641 ( -0.372 -6.115 0.247) 6.131 2.813 ( -6.925 -2.599 0.200) 7.399 2.958 ( 6.611 -0.861 0.084) 6.668 3.012 ( -4.709 -6.146 0.527) 7.761 3.101 ( -1.653 5.880 -0.277) 6.114 3.177 ( -0.394 0.042 -0.744) 0.843 3.350 ( -0.993 -2.609 -0.201) 2.799 3.421 ( 1.345 -3.013 0.655) 3.364 3.450 ( -3.621 -4.567 -0.048) 5.828 3.512 ( -3.100 -0.628 0.747) 3.250 3.579 ( -3.764 -7.975 0.074) 8.819 3.674 ( -2.819 -2.682 -2.731) 4.754 3.848 ( -2.509 -3.791 0.107) 4.548 3.904 ( -6.054 0.537 -0.381) 6.090 3.936 ( -8.049 -1.571 0.569) 8.220 3.946 ( -2.496 -2.734 0.217) 3.709 3.971 ( -3.217 -1.703 0.402) 3.662 4.210 ( 7.014 2.376 -0.409) 7.417 4.240 ( 6.559 0.695 0.353) 6.605 4.273 ( 1.292 -0.929 -0.890) 1.823 4.315 ( -0.130 3.227 0.137) 3.233 4.326 ( -1.746 -0.553 -0.025) 1.832 4.374 ( -4.028 -1.772 0.359) 4.415 4.996 ( 3.553 0.037 -1.218) 3.756 5.027 ( 2.414 0.390 0.776) 2.565 5.039 ( 0.541 1.717 -0.888) 2.007 5.056 ( 0.994 0.898 1.264) 1.842 5.109 ( -0.725 0.410 -0.551) 0.999 5.176 ( 2.727 3.050 -0.498) 4.121 5.201 ( -3.157 0.255 -0.740) 3.253 5.518 ( 4.839 0.029 -0.213) 4.844 5.623 ( -0.195 2.781 -0.953) 2.946 5.650 ( 1.025 1.366 0.658) 1.830 7.099 ( 0.305 -1.095 0.403) 1.206 7.152 ( 0.416 -0.301 1.424) 1.513 7.264 ( -2.103 -0.116 -1.530) 2.603 ======================= Grid point 15 (7/16) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.446 0.446 -0.446) 0.773 0.735 ( 0.628 0.628 -0.692) 1.126 0.735 ( 0.671 0.671 -0.607) 1.126 0.839 ( 0.873 0.873 -1.692) 2.094 0.839 ( 1.419 1.419 -0.599) 2.094 0.862 ( -0.134 -0.134 0.134) 0.232 0.954 ( 3.793 3.793 -3.793) 6.569 0.971 ( 1.362 1.362 -9.421) 9.616 0.971 ( 6.735 6.735 1.324) 9.616 1.015 ( 2.829 2.829 -2.829) 4.899 1.028 ( -0.199 -0.199 -2.619) 2.634 1.028 ( 1.679 1.679 1.139) 2.634 1.036 ( -0.235 -0.235 -2.232) 2.256 1.036 ( 1.410 1.410 1.057) 2.256 1.299 ( 2.226 2.226 -2.226) 3.855 1.319 ( 3.004 3.004 -3.004) 5.204 1.323 ( 0.768 0.768 -2.580) 2.799 1.323 ( 1.976 1.976 -0.164) 2.799 1.341 ( 3.080 3.080 -4.869) 6.533 1.341 ( 4.273 4.273 -2.484) 6.533 1.472 ( 1.724 1.724 -2.283) 3.340 1.472 ( 2.097 2.097 -1.538) 3.340 1.509 ( 1.690 1.690 -1.690) 2.927 1.658 ( -2.000 -2.000 2.000) 3.464 1.925 ( 4.065 4.065 -4.065) 7.042 1.929 ( 1.996 1.996 -6.472) 7.061 1.929 ( 4.980 4.980 -0.503) 7.061 2.281 ( 1.105 1.105 -3.044) 3.422 2.281 ( 2.398 2.398 -0.459) 3.422 2.299 ( 1.698 1.698 -1.698) 2.942 2.704 ( -6.815 -6.815 0.566) 9.654 2.704 ( -2.649 -2.649 8.898) 9.654 2.980 ( -7.570 -7.570 7.570) 13.111 3.078 ( 2.877 2.877 -2.877) 4.983 3.090 ( 0.678 0.678 -4.909) 5.002 3.090 ( 3.499 3.499 0.732) 5.002 3.390 ( -4.173 -4.173 0.318) 5.910 3.390 ( -1.603 -1.603 5.458) 5.910 3.473 ( -3.127 -3.127 3.127) 5.417 3.507 ( -4.126 -4.126 2.360) 6.295 3.507 ( -2.949 -2.949 4.715) 6.295 3.623 ( -1.415 -1.415 1.415) 2.451 3.832 ( -3.041 -3.041 2.055) 4.766 3.832 ( -2.384 -2.384 3.369) 4.766 3.880 ( -3.973 -3.973 3.973) 6.882 3.944 ( -2.134 -2.134 1.126) 3.221 3.944 ( -1.462 -1.462 2.470) 3.221 4.271 ( 2.977 2.977 -2.977) 5.156 4.279 ( 0.586 0.586 -0.586) 1.015 4.299 ( 1.367 1.367 -2.993) 3.563 4.299 ( 2.451 2.451 -0.824) 3.563 4.324 ( -2.670 -2.670 0.763) 3.853 4.324 ( -1.399 -1.399 3.306) 3.853 5.017 ( 1.708 1.708 -1.708) 2.958 5.046 ( 0.823 0.823 -0.823) 1.426 5.059 ( 0.346 0.346 -2.746) 2.790 5.059 ( 1.946 1.946 0.454) 2.790 5.131 ( -1.829 -1.829 -2.250) 3.429 5.131 ( 0.891 0.891 3.189) 3.429 5.197 ( 3.454 3.454 -3.454) 5.983 5.584 ( 0.691 0.691 -4.031) 4.148 5.584 ( 2.918 2.918 0.423) 4.148 5.665 ( 0.874 0.874 -0.874) 1.514 7.103 ( -0.188 -0.188 0.188) 0.326 7.201 ( -1.885 -1.885 -1.925) 3.288 7.201 ( 0.655 0.655 3.154) 3.288 ======================= Grid point 50 (8/16) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.369 0.369 0.369) 0.638 0.731 ( 0.369 0.369 0.369) 0.638 0.748 ( -0.099 -0.099 -0.099) 0.172 0.837 ( 1.759 1.759 1.759) 3.047 0.837 ( 1.759 1.759 1.759) 3.047 0.860 ( 0.209 0.209 0.209) 0.362 0.911 ( 5.810 5.810 5.810) 10.063 0.911 ( 5.810 5.810 5.810) 10.063 0.987 ( 1.787 1.787 1.787) 3.094 0.987 ( 1.787 1.787 1.787) 3.094 0.990 ( 1.650 1.650 1.650) 2.858 1.032 ( 5.039 5.039 5.039) 8.728 1.079 ( -0.814 -0.814 -0.814) 1.410 1.079 ( -0.814 -0.814 -0.814) 1.410 1.297 ( 2.964 2.964 2.964) 5.133 1.297 ( 2.964 2.964 2.964) 5.133 1.325 ( -0.366 -0.366 -0.366) 0.634 1.339 ( 5.032 5.032 5.032) 8.716 1.343 ( 2.242 2.242 2.242) 3.883 1.343 ( 2.242 2.242 2.242) 3.883 1.462 ( 2.128 2.128 2.128) 3.686 1.540 ( -0.174 -0.174 -0.174) 0.301 1.540 ( -0.174 -0.174 -0.174) 0.301 1.604 ( 0.191 0.191 0.191) 0.331 1.876 ( 3.958 3.958 3.958) 6.855 1.960 ( 3.126 3.126 3.126) 5.414 1.960 ( 3.126 3.126 3.126) 5.414 2.274 ( 1.889 1.889 1.889) 3.272 2.291 ( 1.767 1.767 1.767) 3.061 2.291 ( 1.767 1.767 1.767) 3.061 2.700 ( -4.484 -4.484 -4.484) 7.767 2.700 ( -4.484 -4.484 -4.484) 7.767 2.974 ( -7.272 -7.272 -7.272) 12.595 3.087 ( 3.202 3.202 3.202) 5.545 3.089 ( 1.740 1.740 1.740) 3.013 3.089 ( 1.740 1.740 1.740) 3.013 3.389 ( -2.710 -2.710 -2.710) 4.693 3.389 ( -2.710 -2.710 -2.710) 4.693 3.488 ( -3.117 -3.117 -3.117) 5.399 3.490 ( -3.459 -3.459 -3.459) 5.991 3.490 ( -3.459 -3.459 -3.459) 5.991 3.673 ( -3.957 -3.957 -3.957) 6.853 3.835 ( -2.484 -2.484 -2.484) 4.302 3.835 ( -2.484 -2.484 -2.484) 4.302 3.869 ( -4.010 -4.010 -4.010) 6.945 3.940 ( -1.493 -1.493 -1.493) 2.585 3.940 ( -1.493 -1.493 -1.493) 2.585 4.289 ( 2.669 2.669 2.669) 4.623 4.289 ( 2.045 2.045 2.045) 3.542 4.289 ( 2.045 2.045 2.045) 3.542 4.300 ( -0.839 -0.839 -0.839) 1.453 4.319 ( -1.563 -1.563 -1.563) 2.707 4.319 ( -1.563 -1.563 -1.563) 2.707 5.042 ( 1.007 1.007 1.007) 1.744 5.042 ( 1.007 1.007 1.007) 1.744 5.062 ( 0.929 0.929 0.929) 1.609 5.062 ( 0.929 0.929 0.929) 1.609 5.089 ( 0.034 0.034 0.034) 0.058 5.162 ( -0.976 -0.976 -0.976) 1.690 5.212 ( 2.604 2.604 2.604) 4.510 5.576 ( 1.548 1.548 1.548) 2.682 5.634 ( 1.207 1.207 1.207) 2.091 5.634 ( 1.207 1.207 1.207) 2.091 7.121 ( 0.387 0.387 0.387) 0.671 7.121 ( 0.387 0.387 0.387) 0.671 7.258 ( -1.924 -1.924 -1.924) 3.333 ======================= Grid point 51 (9/16) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.722 -0.000 -0.000) 0.722 0.740 ( -0.038 -0.000 -0.000) 0.038 0.744 ( -0.350 0.000 0.000) 0.350 0.852 ( 1.146 -0.000 -0.000) 1.146 0.855 ( 0.549 0.000 0.000) 0.549 0.860 ( 0.320 -0.000 -0.000) 0.320 0.951 ( 17.357 -0.000 -0.000) 17.357 1.018 ( 1.012 -0.000 -0.000) 1.012 1.022 ( 1.685 -0.000 -0.000) 1.685 1.026 ( 0.715 0.000 0.000) 0.715 1.039 ( 1.577 -0.000 -0.000) 1.577 1.045 ( 1.218 -0.000 -0.000) 1.218 1.056 ( -1.113 -0.000 -0.000) 1.113 1.111 ( -3.009 -0.000 -0.000) 3.009 1.323 ( 3.047 -0.000 -0.000) 3.047 1.343 ( 4.109 -0.000 -0.000) 4.109 1.364 ( 0.677 0.000 0.000) 0.677 1.378 ( 3.773 -0.000 -0.000) 3.773 1.396 ( 5.349 -0.000 -0.000) 5.349 1.431 ( 0.054 -0.000 -0.000) 0.054 1.500 ( 3.103 0.000 0.000) 3.103 1.513 ( 0.689 -0.000 -0.000) 0.689 1.554 ( -1.589 -0.000 -0.000) 1.589 1.610 ( -1.027 -0.000 -0.000) 1.027 1.922 ( 12.142 -0.000 -0.000) 12.142 2.009 ( 0.870 -0.000 -0.000) 0.870 2.045 ( -1.080 -0.000 -0.000) 1.080 2.300 ( 3.540 -0.000 -0.000) 3.540 2.320 ( 1.968 -0.000 -0.000) 1.968 2.333 ( 0.070 -0.000 -0.000) 0.070 2.577 ( -0.360 -0.000 -0.000) 0.360 2.658 ( -9.734 -0.000 -0.000) 9.734 2.848 ( -7.703 -0.000 -0.000) 7.703 3.072 ( 9.193 -0.000 -0.000) 9.193 3.159 ( 0.432 -0.000 -0.000) 0.432 3.178 ( -1.079 -0.000 -0.000) 1.079 3.306 ( -0.343 0.000 0.000) 0.343 3.360 ( -4.895 -0.000 -0.000) 4.895 3.400 ( 0.728 -0.000 -0.000) 0.728 3.446 ( -5.021 -0.000 -0.000) 5.021 3.454 ( -5.035 -0.000 -0.000) 5.035 3.602 ( -3.249 -0.000 -0.000) 3.249 3.785 ( -1.567 -0.000 -0.000) 1.567 3.805 ( -4.773 -0.000 -0.000) 4.773 3.814 ( -5.586 -0.000 -0.000) 5.586 3.907 ( -0.714 -0.000 -0.000) 0.714 3.922 ( -2.443 -0.000 -0.000) 2.443 4.275 ( 0.529 -0.000 -0.000) 0.529 4.293 ( -1.561 -0.000 -0.000) 1.561 4.301 ( -3.312 -0.000 -0.000) 3.312 4.310 ( 4.095 -0.000 -0.000) 4.095 4.321 ( 3.314 -0.000 -0.000) 3.314 4.343 ( -0.062 -0.000 -0.000) 0.062 5.050 ( 3.060 -0.000 -0.000) 3.060 5.058 ( 0.873 -0.000 -0.000) 0.873 5.074 ( 1.236 -0.000 -0.000) 1.236 5.080 ( 2.855 -0.000 -0.000) 2.855 5.096 ( -1.391 -0.000 -0.000) 1.391 5.145 ( -3.587 -0.000 -0.000) 3.587 5.256 ( 3.394 -0.000 -0.000) 3.394 5.595 ( 4.713 0.000 0.000) 4.713 5.650 ( -0.583 -0.000 -0.000) 0.583 5.658 ( 0.179 -0.000 -0.000) 0.179 7.115 ( 2.330 -0.000 -0.000) 2.330 7.155 ( 0.358 -0.000 -0.000) 0.358 7.213 ( -3.914 -0.000 -0.000) 3.914 ======================= Grid point 55 (10/16) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 7.604 0.000 0.000) 7.604 0.170 ( 7.604 0.000 0.000) 7.604 0.638 ( -1.389 -0.000 -0.000) 1.389 0.737 ( 1.133 0.000 0.000) 1.133 0.737 ( 1.133 0.000 0.000) 1.133 0.805 ( -0.098 -0.000 -0.000) 0.098 0.805 ( -0.098 -0.000 -0.000) 0.098 0.819 ( -0.936 -0.000 -0.000) 0.936 0.831 ( 7.390 0.000 0.000) 7.390 0.918 ( 4.005 0.000 0.000) 4.005 0.918 ( 4.005 0.000 0.000) 4.005 0.966 ( 12.433 0.000 0.000) 12.433 0.987 ( -0.847 -0.000 -0.000) 0.847 1.136 ( 6.759 0.000 0.000) 6.759 1.136 ( 6.759 0.000 0.000) 6.759 1.154 ( -3.768 -0.000 -0.000) 3.768 1.234 ( 0.764 0.000 0.000) 0.764 1.303 ( 0.923 0.000 0.000) 0.923 1.303 ( 0.923 0.000 0.000) 0.923 1.408 ( -2.152 -0.000 -0.000) 2.152 1.409 ( 5.829 0.000 0.000) 5.829 1.506 ( -2.263 -0.000 -0.000) 2.263 1.506 ( -2.263 -0.000 -0.000) 2.263 1.629 ( 3.834 0.000 0.000) 3.834 1.709 ( -1.392 -0.000 -0.000) 1.392 1.709 ( -1.392 -0.000 -0.000) 1.392 1.958 ( 10.128 0.000 0.000) 10.128 2.188 ( 0.164 0.000 0.000) 0.164 2.233 ( 2.539 0.000 0.000) 2.539 2.233 ( 2.539 0.000 0.000) 2.539 2.799 ( -6.815 -0.000 -0.000) 6.815 2.888 ( -0.446 -0.000 -0.000) 0.446 2.888 ( -0.446 -0.000 -0.000) 0.446 3.045 ( -0.151 -0.000 -0.000) 0.151 3.151 ( 5.446 0.000 0.000) 5.446 3.295 ( -7.894 -0.000 -0.000) 7.894 3.466 ( -8.793 -0.000 -0.000) 8.793 3.466 ( -8.793 -0.000 -0.000) 8.793 3.670 ( -0.767 -0.000 -0.000) 0.767 3.670 ( -0.767 -0.000 -0.000) 0.767 3.755 ( -5.696 -0.000 -0.000) 5.696 3.815 ( 1.672 0.000 0.000) 1.672 3.952 ( 0.104 0.000 0.000) 0.104 3.981 ( -6.681 -0.000 -0.000) 6.681 4.010 ( -0.359 -0.000 -0.000) 0.359 4.049 ( 2.072 0.000 0.000) 2.072 4.049 ( 2.072 0.000 0.000) 2.072 4.108 ( 0.779 0.000 0.000) 0.779 4.136 ( 1.104 0.000 0.000) 1.104 4.136 ( 1.104 0.000 0.000) 1.104 4.287 ( -4.005 -0.000 -0.000) 4.005 4.374 ( -1.558 -0.000 -0.000) 1.558 4.464 ( 0.746 0.000 0.000) 0.746 4.970 ( 2.305 0.000 0.000) 2.305 4.970 ( 2.305 0.000 0.000) 2.305 5.011 ( -3.038 -0.000 -0.000) 3.038 5.011 ( -3.038 -0.000 -0.000) 3.038 5.071 ( 1.966 0.000 0.000) 1.966 5.120 ( 1.192 0.000 0.000) 1.192 5.226 ( 0.524 0.000 0.000) 0.524 5.502 ( 0.042 0.000 0.000) 0.042 5.551 ( 1.977 0.000 0.000) 1.977 5.551 ( 1.977 0.000 0.000) 1.977 7.140 ( 0.734 0.000 0.000) 0.734 7.140 ( 0.734 0.000 0.000) 0.734 7.295 ( -2.238 -0.000 -0.000) 2.238 ======================= Grid point 62 (11/16) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 5.480 2.220 0.000) 5.913 0.577 ( 2.952 -26.651 0.000) 26.814 0.673 ( -1.153 -4.769 0.000) 4.907 0.753 ( 0.308 -1.200 0.000) 1.239 0.757 ( 0.360 -2.665 0.000) 2.689 0.796 ( -0.881 -0.193 -0.000) 0.902 0.828 ( -0.181 -1.602 0.000) 1.612 0.832 ( -0.616 -4.729 0.000) 4.770 0.865 ( 0.463 -0.058 0.000) 0.467 0.964 ( 1.377 -0.677 0.000) 1.534 0.973 ( 1.539 -1.552 0.000) 2.186 0.992 ( -0.284 -1.616 0.000) 1.640 1.089 ( -3.334 0.891 -0.000) 3.451 1.101 ( 3.569 0.069 0.000) 3.569 1.194 ( 0.237 -0.609 0.000) 0.653 1.232 ( 0.288 -5.343 0.000) 5.351 1.244 ( 0.668 -0.104 0.000) 0.676 1.322 ( 1.069 0.071 0.000) 1.071 1.339 ( 0.940 -2.265 0.000) 2.452 1.359 ( -1.708 1.898 -0.000) 2.553 1.448 ( -2.502 0.803 -0.000) 2.628 1.470 ( -2.372 -0.320 -0.000) 2.393 1.497 ( -2.994 -3.341 0.000) 4.486 1.673 ( 3.184 1.095 0.000) 3.368 1.686 ( -0.641 0.743 -0.000) 0.982 1.767 ( -0.491 -9.628 0.000) 9.640 2.037 ( -0.642 0.123 -0.000) 0.654 2.202 ( 0.189 -1.429 0.000) 1.441 2.259 ( 0.145 -0.337 0.000) 0.367 2.271 ( 0.157 -1.983 0.000) 1.990 2.718 ( 0.463 3.219 -0.000) 3.252 2.883 ( 0.151 0.215 -0.000) 0.263 2.907 ( 0.334 -1.504 0.000) 1.540 3.032 ( -0.067 0.082 -0.000) 0.106 3.181 ( 0.602 4.738 -0.000) 4.776 3.183 ( -1.397 1.921 -0.000) 2.375 3.385 ( -0.753 0.733 -0.000) 1.051 3.410 ( -0.164 -1.701 0.000) 1.709 3.588 ( 1.287 6.143 -0.000) 6.276 3.592 ( -0.212 8.301 -0.000) 8.304 3.719 ( -3.299 1.393 -0.000) 3.581 3.751 ( -0.873 8.212 -0.000) 8.259 3.900 ( -0.625 0.985 -0.000) 1.166 3.961 ( 0.556 -0.597 0.000) 0.816 3.992 ( 0.784 3.320 -0.000) 3.411 4.047 ( -0.263 1.464 -0.000) 1.488 4.063 ( 1.057 2.535 -0.000) 2.747 4.088 ( -0.573 -2.611 0.000) 2.673 4.149 ( 0.560 -0.317 0.000) 0.643 4.237 ( -0.031 -6.084 0.000) 6.084 4.260 ( -2.230 -2.066 -0.000) 3.040 4.359 ( 1.021 1.519 -0.000) 1.830 4.447 ( 0.774 3.197 -0.000) 3.289 4.966 ( -2.454 0.062 -0.000) 2.455 4.996 ( -2.095 -3.265 0.000) 3.879 5.008 ( 2.604 0.212 0.000) 2.613 5.025 ( 1.942 -1.875 0.000) 2.700 5.102 ( -1.179 -2.783 0.000) 3.022 5.113 ( -1.568 -0.182 -0.000) 1.579 5.223 ( -0.905 -0.204 -0.000) 0.928 5.489 ( 0.056 1.253 -0.000) 1.254 5.591 ( 0.094 -2.505 0.000) 2.507 5.595 ( -0.220 -3.201 0.000) 3.208 7.132 ( 1.310 2.508 -0.000) 2.829 7.152 ( 0.989 0.245 0.000) 1.019 7.270 ( -2.228 -0.944 -0.000) 2.420 ======================= Grid point 67 (12/16) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 2.664 2.664 -0.000) 3.767 0.696 ( -0.889 -0.889 -0.000) 1.257 0.727 ( -1.180 -1.180 -0.000) 1.669 0.768 ( -0.073 -0.073 -0.000) 0.104 0.789 ( -0.636 -0.636 -0.000) 0.899 0.831 ( -1.142 -1.142 -0.000) 1.616 0.867 ( -0.036 -0.036 -0.000) 0.051 0.890 ( -4.500 -4.500 -0.000) 6.364 0.972 ( -4.051 -4.051 -0.000) 5.729 0.973 ( -1.573 -1.573 -0.000) 2.225 0.980 ( -3.071 -3.071 0.000) 4.343 1.009 ( -0.628 -0.628 -0.000) 0.888 1.050 ( -1.374 -1.374 -0.000) 1.943 1.072 ( -5.582 -5.582 -0.000) 7.894 1.196 ( -2.018 -2.018 -0.000) 2.854 1.250 ( 0.059 0.059 -0.000) 0.083 1.295 ( -3.138 -3.138 0.000) 4.438 1.324 ( 0.017 0.017 -0.000) 0.024 1.326 ( -6.405 -6.405 -0.000) 9.058 1.330 ( -0.226 -0.226 -0.000) 0.320 1.417 ( -1.065 -1.065 0.000) 1.506 1.432 ( -3.569 -3.569 -0.000) 5.047 1.501 ( -3.501 -3.501 -0.000) 4.951 1.676 ( 0.716 0.716 -0.000) 1.013 1.688 ( 2.213 2.213 -0.000) 3.130 1.927 ( -4.674 -4.674 0.000) 6.610 1.943 ( -6.383 -6.383 -0.000) 9.026 2.222 ( -0.612 -0.612 -0.000) 0.865 2.253 ( -1.659 -1.659 -0.000) 2.347 2.287 ( -2.550 -2.550 -0.000) 3.607 2.710 ( 6.954 6.954 -0.000) 9.835 2.884 ( 0.515 0.515 -0.000) 0.728 2.910 ( 1.836 1.836 0.000) 2.597 3.090 ( -0.410 -0.410 -0.000) 0.579 3.104 ( -2.752 -2.752 0.000) 3.892 3.148 ( 4.815 4.815 0.000) 6.809 3.403 ( 4.795 4.795 -0.000) 6.781 3.458 ( 3.915 3.915 -0.000) 5.536 3.495 ( 3.136 3.136 -0.000) 4.435 3.573 ( 2.502 2.502 -0.000) 3.539 3.619 ( 4.401 4.401 0.000) 6.225 3.673 ( -0.260 -0.260 -0.000) 0.368 3.914 ( 4.555 4.555 0.000) 6.441 3.954 ( 2.192 2.192 -0.000) 3.100 3.973 ( 0.215 0.215 -0.000) 0.304 4.032 ( 0.066 0.066 -0.000) 0.094 4.058 ( 1.142 1.142 -0.000) 1.616 4.099 ( -1.769 -1.769 -0.000) 2.502 4.158 ( -0.519 -0.519 -0.000) 0.734 4.249 ( -0.984 -0.984 -0.000) 1.392 4.293 ( -3.219 -3.219 -0.000) 4.552 4.358 ( 2.259 2.259 -0.000) 3.195 4.423 ( 1.648 1.648 -0.000) 2.331 4.947 ( -1.109 -1.109 -0.000) 1.569 5.017 ( -1.928 -1.928 -0.000) 2.726 5.028 ( 1.593 1.593 -0.000) 2.253 5.055 ( -0.545 -0.545 -0.000) 0.771 5.086 ( -2.510 -2.510 -0.000) 3.550 5.125 ( -2.447 -2.447 -0.000) 3.460 5.214 ( -1.688 -1.688 -0.000) 2.388 5.479 ( 0.551 0.551 -0.000) 0.779 5.611 ( -1.845 -1.845 -0.000) 2.610 5.619 ( -2.564 -2.564 -0.000) 3.626 7.121 ( 2.137 2.137 -0.000) 3.022 7.158 ( 0.746 0.746 -0.000) 1.055 7.260 ( -1.495 -1.495 -0.000) 2.114 ======================= Grid point 69 (13/16) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 1.072 -11.513 11.513) 16.318 0.617 ( 1.101 -11.313 11.313) 16.037 0.695 ( -0.646 -2.564 2.564) 3.683 0.755 ( -0.191 -2.116 2.116) 2.998 0.768 ( 0.115 -1.026 1.026) 1.455 0.819 ( -0.831 -1.040 1.040) 1.689 0.821 ( -0.019 -3.718 3.718) 5.257 0.861 ( -2.080 -5.333 5.333) 7.824 0.866 ( 0.016 0.119 -0.119) 0.169 0.965 ( -4.679 -1.059 1.059) 4.913 0.973 ( -2.676 -2.061 2.061) 3.957 1.003 ( 0.116 -1.243 1.243) 1.761 1.039 ( -3.240 0.382 -0.382) 3.285 1.050 ( -9.894 0.824 -0.824) 9.962 1.205 ( -1.247 -1.929 1.929) 3.000 1.225 ( -1.714 -2.599 2.599) 4.056 1.258 ( -0.170 -1.021 1.021) 1.454 1.294 ( -6.397 0.472 -0.472) 6.432 1.322 ( -1.179 -0.098 0.098) 1.187 1.328 ( -1.271 0.852 -0.852) 1.751 1.399 ( -2.431 -2.570 2.570) 4.373 1.433 ( -3.393 -1.006 1.006) 3.679 1.459 ( -3.258 -1.872 1.872) 4.198 1.705 ( 2.263 1.143 -1.143) 2.781 1.758 ( 0.702 -4.478 4.478) 6.371 1.769 ( 0.133 -4.950 4.950) 7.001 1.937 ( -11.249 0.275 -0.275) 11.256 2.217 ( 0.134 -1.616 1.616) 2.289 2.251 ( -2.436 -0.818 0.818) 2.697 2.255 ( -2.240 -1.125 1.125) 2.748 2.778 ( 7.945 2.174 -2.174) 8.519 2.867 ( 0.493 2.983 -2.983) 4.248 2.956 ( 1.125 -3.762 3.762) 5.438 3.029 ( 0.911 0.008 -0.008) 0.911 3.107 ( -7.160 0.478 -0.478) 7.192 3.204 ( 8.181 6.686 -6.686) 12.503 3.431 ( 7.320 1.080 -1.080) 7.478 3.491 ( 7.983 -1.276 1.276) 8.185 3.538 ( 0.502 5.798 -5.798) 8.215 3.595 ( 2.872 2.949 -2.949) 5.064 3.670 ( -1.722 1.281 -1.281) 2.499 3.677 ( -2.565 6.264 -6.264) 9.222 3.929 ( 3.970 2.487 -2.487) 5.304 3.931 ( 1.394 3.159 -3.159) 4.681 3.984 ( 1.225 2.958 -2.958) 4.359 4.008 ( 1.877 1.977 -1.977) 3.367 4.024 ( 1.692 4.083 -4.083) 6.017 4.142 ( -1.520 -5.202 5.202) 7.512 4.211 ( -1.595 -3.342 3.342) 4.988 4.235 ( -1.940 -2.744 2.744) 4.339 4.245 ( -2.071 -1.851 1.851) 3.338 4.379 ( 3.787 2.007 -2.007) 4.733 4.426 ( 1.035 3.734 -3.734) 5.382 4.962 ( -1.869 -1.894 1.894) 3.267 4.983 ( -0.913 -2.899 2.899) 4.200 5.033 ( 0.260 -0.058 0.058) 0.272 5.047 ( -3.208 -0.260 0.260) 3.229 5.094 ( 1.666 -1.514 1.514) 2.713 5.099 ( -2.075 -2.641 2.641) 4.272 5.182 ( -2.795 1.282 -1.282) 3.331 5.510 ( 0.374 -1.565 1.565) 2.244 5.563 ( -2.631 -0.597 0.597) 2.763 5.612 ( -1.698 -2.528 2.528) 3.958 7.134 ( 1.311 1.696 -1.696) 2.734 7.181 ( 1.882 -0.596 0.596) 2.062 7.235 ( -2.171 0.218 -0.218) 2.192 ======================= Grid point 110 (14/16) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 5.133 0.000 0.000) 5.133 0.356 ( 5.133 0.000 0.000) 5.133 0.572 ( -2.640 -0.000 -0.000) 2.640 0.735 ( -1.111 -0.000 -0.000) 1.111 0.735 ( -1.111 -0.000 -0.000) 1.111 0.781 ( -1.499 -0.000 -0.000) 1.499 0.803 ( -1.150 -0.000 -0.000) 1.150 0.803 ( -1.150 -0.000 -0.000) 1.150 0.868 ( -0.136 -0.000 -0.000) 0.136 0.939 ( -4.510 -0.000 -0.000) 4.510 0.939 ( -4.510 -0.000 -0.000) 4.510 0.984 ( 0.522 0.000 0.000) 0.522 1.044 ( -3.137 -0.000 -0.000) 3.137 1.068 ( -11.785 -0.000 -0.000) 11.785 1.187 ( 0.266 0.000 0.000) 0.266 1.187 ( 0.266 0.000 0.000) 0.266 1.248 ( 0.181 0.000 0.000) 0.181 1.319 ( -1.222 -0.000 -0.000) 1.222 1.319 ( -1.222 -0.000 -0.000) 1.222 1.344 ( -8.523 -0.000 -0.000) 8.523 1.357 ( -1.327 -0.000 -0.000) 1.327 1.417 ( -3.581 -0.000 -0.000) 3.581 1.417 ( -3.581 -0.000 -0.000) 3.581 1.690 ( 0.374 0.000 0.000) 0.374 1.690 ( 0.374 0.000 0.000) 0.374 1.722 ( 2.304 0.000 0.000) 2.304 1.941 ( -11.127 -0.000 -0.000) 11.127 2.193 ( 0.179 0.000 0.000) 0.179 2.238 ( -2.206 -0.000 -0.000) 2.206 2.238 ( -2.206 -0.000 -0.000) 2.206 2.816 ( 8.149 0.000 0.000) 8.149 2.891 ( 0.597 0.000 0.000) 0.597 2.891 ( 0.597 0.000 0.000) 0.597 3.050 ( 0.429 0.000 0.000) 0.429 3.114 ( -6.641 -0.000 -0.000) 6.641 3.321 ( 9.725 0.000 0.000) 9.725 3.447 ( 7.999 0.000 0.000) 7.999 3.447 ( 7.999 0.000 0.000) 7.999 3.662 ( 0.013 0.000 0.000) 0.013 3.662 ( 0.013 0.000 0.000) 0.013 3.672 ( -2.117 -0.000 -0.000) 2.117 3.789 ( -3.239 -0.000 -0.000) 3.239 3.955 ( 0.102 0.000 0.000) 0.102 3.957 ( 6.964 0.000 0.000) 6.964 4.046 ( 2.605 0.000 0.000) 2.605 4.050 ( -2.186 -0.000 -0.000) 2.186 4.050 ( -2.186 -0.000 -0.000) 2.186 4.129 ( 0.187 0.000 0.000) 0.187 4.147 ( -0.198 -0.000 -0.000) 0.198 4.147 ( -0.198 -0.000 -0.000) 0.198 4.207 ( -1.797 -0.000 -0.000) 1.797 4.414 ( 4.235 0.000 0.000) 4.235 4.494 ( 1.603 0.000 0.000) 1.603 4.929 ( -2.238 -0.000 -0.000) 2.238 4.929 ( -2.238 -0.000 -0.000) 2.238 5.039 ( -3.405 -0.000 -0.000) 3.405 5.053 ( -5.875 -0.000 -0.000) 5.875 5.057 ( 3.364 0.000 0.000) 3.364 5.057 ( 3.364 0.000 0.000) 3.364 5.197 ( -2.741 -0.000 -0.000) 2.741 5.503 ( 0.049 0.000 0.000) 0.049 5.554 ( -1.843 -0.000 -0.000) 1.843 5.554 ( -1.843 -0.000 -0.000) 1.843 7.172 ( 1.270 0.000 0.000) 1.270 7.172 ( 1.270 0.000 0.000) 1.270 7.226 ( -2.054 -0.000 -0.000) 2.054 ======================= Grid point 115 (15/16) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 4.293 4.293 -0.000) 6.071 0.596 ( -8.317 -8.317 -0.000) 11.761 0.619 ( -4.645 -4.645 -0.000) 6.569 0.711 ( -5.021 -5.021 -0.000) 7.101 0.734 ( -10.522 -10.522 0.000) 14.880 0.759 ( -2.399 -2.399 -0.000) 3.393 0.766 ( -0.874 -0.874 0.000) 1.236 0.774 ( -2.059 -2.059 -0.000) 2.911 0.833 ( -8.240 -8.240 -0.000) 11.653 0.874 ( 0.002 0.002 -0.000) 0.003 0.893 ( -1.972 -1.972 -0.000) 2.788 0.901 ( -3.601 -3.601 -0.000) 5.092 0.997 ( -0.113 -0.113 -0.000) 0.160 1.012 ( -1.066 -1.066 -0.000) 1.508 1.197 ( 1.703 1.703 -0.000) 2.408 1.215 ( 0.025 0.025 -0.000) 0.035 1.250 ( -0.031 -0.031 0.000) 0.044 1.256 ( 0.474 0.474 -0.000) 0.670 1.309 ( -1.012 -1.012 -0.000) 1.431 1.331 ( 0.319 0.319 -0.000) 0.451 1.342 ( -2.716 -2.716 -0.000) 3.841 1.375 ( -1.737 -1.737 -0.000) 2.456 1.399 ( -3.333 -3.333 -0.000) 4.713 1.694 ( 0.434 0.434 -0.000) 0.614 1.738 ( 1.185 1.185 -0.000) 1.676 1.771 ( -4.665 -4.665 0.000) 6.597 1.776 ( -4.740 -4.740 -0.000) 6.703 2.204 ( -0.513 -0.513 0.000) 0.726 2.211 ( -1.017 -1.017 -0.000) 1.438 2.221 ( -1.670 -1.670 -0.000) 2.362 2.875 ( 3.014 3.014 -0.000) 4.263 2.896 ( 0.274 0.274 -0.000) 0.388 2.929 ( -1.102 -1.102 -0.000) 1.559 3.039 ( -0.180 -0.180 -0.000) 0.255 3.050 ( -0.199 -0.199 0.000) 0.281 3.394 ( 8.833 8.833 -0.000) 12.491 3.570 ( 5.988 5.988 -0.000) 8.469 3.578 ( 4.106 4.106 -0.000) 5.807 3.598 ( 3.339 3.339 -0.000) 4.722 3.647 ( 1.915 1.915 0.000) 2.708 3.664 ( -0.186 -0.186 -0.000) 0.264 3.700 ( 0.527 0.527 -0.000) 0.745 3.970 ( -0.495 -0.495 -0.000) 0.700 4.012 ( -0.682 -0.682 -0.000) 0.965 4.025 ( -3.191 -3.191 0.000) 4.512 4.046 ( 3.713 3.713 0.000) 5.251 4.049 ( 2.309 2.309 -0.000) 3.265 4.100 ( 1.611 1.611 -0.000) 2.279 4.146 ( -0.220 -0.220 -0.000) 0.310 4.184 ( -3.244 -3.244 -0.000) 4.588 4.200 ( -1.866 -1.866 -0.000) 2.640 4.460 ( 4.141 4.141 0.000) 5.856 4.490 ( 2.663 2.663 -0.000) 3.766 4.911 ( -1.087 -1.087 -0.000) 1.537 4.944 ( -2.727 -2.727 -0.000) 3.857 4.974 ( -4.078 -4.078 0.000) 5.767 5.009 ( -2.233 -2.233 -0.000) 3.158 5.086 ( 2.098 2.098 -0.000) 2.967 5.109 ( 0.660 0.660 -0.000) 0.933 5.156 ( -1.975 -1.975 0.000) 2.793 5.496 ( 0.514 0.514 -0.000) 0.727 5.542 ( -2.333 -2.333 -0.000) 3.300 5.545 ( -2.357 -2.357 -0.000) 3.333 7.176 ( 1.339 1.339 -0.000) 1.893 7.182 ( 0.772 0.772 -0.000) 1.092 7.215 ( -1.311 -1.311 -0.000) 1.854 ======================= Grid point 163 (16/16) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 0.000 0.000) 0.000 0.524 ( -0.000 -0.000 0.000) 0.000 0.524 ( -0.000 -0.000 0.000) 0.000 0.526 ( 0.000 0.000 -0.000) 0.000 0.526 ( 0.000 0.000 -0.000) 0.000 0.526 ( 0.000 -0.000 -0.000) 0.000 0.752 ( -0.000 -0.000 0.000) 0.000 0.752 ( -0.000 -0.000 0.000) 0.000 0.752 ( -0.000 -0.000 0.000) 0.000 0.875 ( -0.000 -0.000 0.000) 0.000 0.875 ( -0.000 -0.000 0.000) 0.000 0.875 ( -0.000 -0.000 0.000) 0.000 0.996 ( -0.000 -0.000 0.000) 0.000 0.996 ( -0.000 -0.000 0.000) 0.000 1.249 ( 0.000 0.000 -0.000) 0.000 1.249 ( 0.000 0.000 -0.000) 0.000 1.249 ( -0.000 -0.000 0.000) 0.000 1.280 ( -0.000 -0.000 0.000) 0.000 1.280 ( -0.000 -0.000 0.000) 0.000 1.280 ( -0.000 -0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.336 ( -0.000 -0.000 0.000) 0.000 1.336 ( -0.000 -0.000 0.000) 0.000 1.700 ( -0.000 -0.000 0.000) 0.000 1.700 ( -0.000 -0.000 0.000) 0.000 1.700 ( -0.000 -0.000 0.000) 0.000 1.756 ( -0.000 -0.000 0.000) 0.000 2.196 ( -0.000 -0.000 0.000) 0.000 2.196 ( -0.000 -0.000 0.000) 0.000 2.196 ( -0.000 -0.000 0.000) 0.000 2.900 ( -0.000 -0.000 0.000) 0.000 2.900 ( -0.000 -0.000 0.000) 0.000 2.900 ( -0.000 -0.000 0.000) 0.000 3.056 ( 0.000 0.000 -0.000) 0.000 3.056 ( -0.000 -0.000 0.000) 0.000 3.565 ( -0.000 -0.000 0.000) 0.000 3.654 ( -0.000 -0.000 0.000) 0.000 3.654 ( -0.000 -0.000 0.000) 0.000 3.654 ( -0.000 -0.000 0.000) 0.000 3.682 ( 0.000 0.000 -0.000) 0.000 3.682 ( 0.000 0.000 -0.000) 0.000 3.682 ( -0.000 -0.000 0.000) 0.000 3.957 ( -0.000 -0.000 0.000) 0.000 3.957 ( -0.000 -0.000 0.000) 0.000 3.957 ( -0.000 -0.000 0.000) 0.000 4.098 ( 0.000 0.000 -0.000) 0.000 4.098 ( -0.000 -0.000 0.000) 0.000 4.144 ( -0.000 -0.000 0.000) 0.000 4.144 ( -0.000 -0.000 0.000) 0.000 4.144 ( -0.000 -0.000 0.000) 0.000 4.158 ( 0.000 0.000 -0.000) 0.000 4.540 ( 0.000 0.000 -0.000) 0.000 4.540 ( -0.000 -0.000 0.000) 0.000 4.894 ( -0.000 -0.000 0.000) 0.000 4.894 ( -0.000 -0.000 0.000) 0.000 4.894 ( -0.000 -0.000 0.000) 0.000 4.976 ( -0.000 -0.000 0.000) 0.000 5.123 ( -0.000 -0.000 0.000) 0.000 5.123 ( -0.000 -0.000 0.000) 0.000 5.123 ( -0.000 -0.000 0.000) 0.000 5.504 ( -0.000 -0.000 0.000) 0.000 5.504 ( -0.000 -0.000 0.000) 0.000 5.504 ( -0.000 -0.000 0.000) 0.000 7.195 ( -0.000 -0.000 0.000) 0.000 7.195 ( -0.000 -0.000 0.000) 0.000 7.195 ( -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 3/14256 10.0 9.077 9.077 9.077 -0.000 0.000 0.000 3/14256 20.0 4.844 4.844 4.844 -0.000 0.000 0.000 3/14256 30.0 3.319 3.319 3.319 -0.000 0.000 0.000 3/14256 40.0 2.541 2.541 2.541 -0.000 0.000 0.000 3/14256 50.0 2.063 2.063 2.063 -0.000 0.000 0.000 3/14256 60.0 1.739 1.739 1.739 -0.000 0.000 0.000 3/14256 70.0 1.504 1.504 1.504 -0.000 0.000 0.000 3/14256 80.0 1.326 1.326 1.326 -0.000 0.000 0.000 3/14256 90.0 1.186 1.186 1.186 -0.000 0.000 0.000 3/14256 100.0 1.072 1.072 1.072 -0.000 0.000 0.000 3/14256 110.0 0.979 0.979 0.979 -0.000 0.000 0.000 3/14256 120.0 0.900 0.900 0.900 -0.000 0.000 0.000 3/14256 130.0 0.834 0.834 0.834 -0.000 0.000 0.000 3/14256 140.0 0.776 0.776 0.776 -0.000 0.000 0.000 3/14256 150.0 0.726 0.726 0.726 -0.000 0.000 0.000 3/14256 160.0 0.682 0.682 0.682 -0.000 0.000 0.000 3/14256 170.0 0.643 0.643 0.643 -0.000 0.000 0.000 3/14256 180.0 0.608 0.608 0.608 -0.000 0.000 0.000 3/14256 190.0 0.577 0.577 0.577 -0.000 0.000 0.000 3/14256 200.0 0.548 0.548 0.548 -0.000 0.000 0.000 3/14256 210.0 0.523 0.523 0.523 -0.000 0.000 0.000 3/14256 220.0 0.499 0.499 0.499 -0.000 0.000 0.000 3/14256 230.0 0.478 0.478 0.478 -0.000 0.000 0.000 3/14256 240.0 0.459 0.459 0.459 -0.000 0.000 0.000 3/14256 250.0 0.440 0.440 0.440 -0.000 0.000 0.000 3/14256 260.0 0.424 0.424 0.424 -0.000 0.000 0.000 3/14256 270.0 0.408 0.408 0.408 -0.000 0.000 0.000 3/14256 280.0 0.394 0.394 0.394 -0.000 0.000 0.000 3/14256 290.0 0.381 0.381 0.381 -0.000 0.000 0.000 3/14256 300.0 0.368 0.368 0.368 -0.000 0.000 0.000 3/14256 310.0 0.356 0.356 0.356 -0.000 0.000 0.000 3/14256 320.0 0.345 0.345 0.345 -0.000 0.000 0.000 3/14256 330.0 0.335 0.335 0.335 -0.000 0.000 0.000 3/14256 340.0 0.325 0.325 0.325 -0.000 0.000 0.000 3/14256 350.0 0.316 0.316 0.316 -0.000 0.000 0.000 3/14256 360.0 0.307 0.307 0.307 -0.000 0.000 0.000 3/14256 370.0 0.299 0.299 0.299 -0.000 0.000 0.000 3/14256 380.0 0.291 0.291 0.291 -0.000 0.000 0.000 3/14256 390.0 0.284 0.284 0.284 -0.000 0.000 0.000 3/14256 400.0 0.277 0.277 0.277 -0.000 0.000 0.000 3/14256 410.0 0.270 0.270 0.270 -0.000 0.000 0.000 3/14256 420.0 0.264 0.264 0.264 -0.000 0.000 0.000 3/14256 430.0 0.258 0.258 0.258 -0.000 0.000 0.000 3/14256 440.0 0.252 0.252 0.252 -0.000 0.000 0.000 3/14256 450.0 0.246 0.246 0.246 -0.000 0.000 0.000 3/14256 460.0 0.241 0.241 0.241 -0.000 0.000 0.000 3/14256 470.0 0.236 0.236 0.236 -0.000 0.000 0.000 3/14256 480.0 0.231 0.231 0.231 -0.000 0.000 0.000 3/14256 490.0 0.226 0.226 0.226 -0.000 0.000 0.000 3/14256 500.0 0.222 0.222 0.222 -0.000 0.000 0.000 3/14256 510.0 0.218 0.218 0.218 -0.000 0.000 0.000 3/14256 520.0 0.213 0.213 0.213 -0.000 0.000 0.000 3/14256 530.0 0.209 0.209 0.209 -0.000 0.000 0.000 3/14256 540.0 0.205 0.205 0.205 -0.000 0.000 0.000 3/14256 550.0 0.202 0.202 0.202 -0.000 0.000 0.000 3/14256 560.0 0.198 0.198 0.198 -0.000 0.000 0.000 3/14256 570.0 0.195 0.195 0.195 -0.000 0.000 0.000 3/14256 580.0 0.191 0.191 0.191 -0.000 0.000 0.000 3/14256 590.0 0.188 0.188 0.188 -0.000 0.000 0.000 3/14256 600.0 0.185 0.185 0.185 -0.000 0.000 0.000 3/14256 610.0 0.182 0.182 0.182 -0.000 0.000 0.000 3/14256 620.0 0.179 0.179 0.179 -0.000 0.000 0.000 3/14256 630.0 0.176 0.176 0.176 -0.000 0.000 0.000 3/14256 640.0 0.174 0.174 0.174 -0.000 0.000 0.000 3/14256 650.0 0.171 0.171 0.171 -0.000 0.000 0.000 3/14256 660.0 0.168 0.168 0.168 -0.000 0.000 0.000 3/14256 670.0 0.166 0.166 0.166 -0.000 0.000 0.000 3/14256 680.0 0.163 0.163 0.163 -0.000 0.000 0.000 3/14256 690.0 0.161 0.161 0.161 -0.000 0.000 0.000 3/14256 700.0 0.159 0.159 0.159 -0.000 0.000 0.000 3/14256 710.0 0.157 0.157 0.157 -0.000 0.000 0.000 3/14256 720.0 0.154 0.154 0.154 -0.000 0.000 0.000 3/14256 730.0 0.152 0.152 0.152 -0.000 0.000 0.000 3/14256 740.0 0.150 0.150 0.150 -0.000 0.000 0.000 3/14256 750.0 0.148 0.148 0.148 -0.000 0.000 0.000 3/14256 760.0 0.146 0.146 0.146 -0.000 0.000 0.000 3/14256 770.0 0.144 0.144 0.144 -0.000 0.000 0.000 3/14256 780.0 0.143 0.143 0.143 -0.000 0.000 0.000 3/14256 790.0 0.141 0.141 0.141 -0.000 0.000 0.000 3/14256 800.0 0.139 0.139 0.139 -0.000 0.000 0.000 3/14256 810.0 0.137 0.137 0.137 -0.000 0.000 0.000 3/14256 820.0 0.136 0.136 0.136 -0.000 0.000 0.000 3/14256 830.0 0.134 0.134 0.134 -0.000 0.000 0.000 3/14256 840.0 0.132 0.132 0.132 -0.000 0.000 0.000 3/14256 850.0 0.131 0.131 0.131 -0.000 0.000 0.000 3/14256 860.0 0.129 0.129 0.129 -0.000 0.000 0.000 3/14256 870.0 0.128 0.128 0.128 -0.000 0.000 0.000 3/14256 880.0 0.126 0.126 0.126 -0.000 0.000 0.000 3/14256 890.0 0.125 0.125 0.125 -0.000 0.000 0.000 3/14256 900.0 0.124 0.124 0.124 -0.000 0.000 0.000 3/14256 910.0 0.122 0.122 0.122 -0.000 0.000 0.000 3/14256 920.0 0.121 0.121 0.121 -0.000 0.000 0.000 3/14256 930.0 0.120 0.120 0.120 -0.000 0.000 0.000 3/14256 940.0 0.118 0.118 0.118 -0.000 0.000 0.000 3/14256 950.0 0.117 0.117 0.117 -0.000 0.000 0.000 3/14256 960.0 0.116 0.116 0.116 -0.000 0.000 0.000 3/14256 970.0 0.115 0.115 0.115 -0.000 0.000 0.000 3/14256 980.0 0.114 0.114 0.114 -0.000 0.000 0.000 3/14256 990.0 0.112 0.112 0.112 -0.000 0.000 0.000 3/14256 1000.0 0.111 0.111 0.111 -0.000 0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:52:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|