----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:45:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.683709310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.683709310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.683709310000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 *4 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 *7 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.683709310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.683709310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.683709310000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 2 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 3 *4 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 6 *7 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.367418620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367418620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367418620000000 Atomic positions (fractional): *1 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 2 10 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 2 11 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 2 12 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 2 13 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 2 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 2 15 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 2 16 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 2 17 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 3 18 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 3 19 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 3 20 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 3 21 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 3 22 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 3 23 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 3 24 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 3 *25 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 4 26 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 4 27 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 4 28 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 4 29 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 4 30 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 4 31 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 4 32 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 4 33 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 5 34 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 5 35 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 5 36 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 5 37 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 5 38 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 5 39 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 5 40 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 5 41 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 6 42 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 6 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 6 44 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 6 45 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 6 46 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 6 47 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 6 48 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 6 *49 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 7 50 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 7 51 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 7 52 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 7 53 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 7 54 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 7 55 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 7 56 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8463870 0.0000000 0.0000000 0.0000000 4.8463870 0.0000000 0.0000000 0.0000000 4.8463870 -------------------------- Born effective charges -------------------------- 1 Cl -1.9011174 0.0000000 0.0000000 0.0000000 -0.4748431 0.0000000 0.0000000 0.0000000 -1.9011174 2 Cl -1.9011174 0.0000000 0.0000000 0.0000000 -1.9011174 0.0000000 0.0000000 0.0000000 -0.4748431 3 Cl -0.4748431 0.0000000 0.0000000 0.0000000 -1.9011174 0.0000000 0.0000000 0.0000000 -1.9011174 4 Ca 3.0050428 0.0000000 0.0000000 0.0000000 2.0813776 0.0000000 0.0000000 0.0000000 2.0813776 5 Ca 2.0813776 0.0000000 0.0000000 0.0000000 3.0050428 0.0000000 0.0000000 0.0000000 2.0813776 6 Ca 2.0813776 0.0000000 0.0000000 0.0000000 2.0813776 0.0000000 0.0000000 0.0000000 3.0050428 7 As -2.8907200 0.0000000 0.0000000 0.0000000 -2.8907200 0.0000000 0.0000000 0.0000000 -2.8907200 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 1974/1974 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 80 Number of blocks in projector: 102 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: 67 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (80, 75), data: False |-- (3, 3), data: True |-- (5, 5), data: True |-- (5, 5), data: True |-- (67, 62), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.014 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.014 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 1974/1974 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 80 Number of blocks in projector: 102 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: 67 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (80, 75), data: False |-- (3, 3), data: True |-- (5, 5), data: True |-- (5, 5), data: True |-- (67, 62), 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 2026-01-08 06:45:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.683709310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.683709310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.683709310000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 7 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.367418620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367418620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367418620000000 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 9 10 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 9 11 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 9 12 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 9 13 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 9 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 9 15 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 9 16 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 9 17 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 17 18 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 17 19 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 17 20 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 17 21 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 17 22 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 17 23 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 17 24 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 17 25 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 25 27 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 25 28 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 25 29 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 25 30 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 25 31 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 25 32 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 25 33 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 41 42 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 41 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 41 44 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 41 45 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 41 46 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 41 47 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 41 48 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 41 49 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 49 53 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 49 54 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 49 55 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 49 56 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8463870 0.0000000 0.0000000 0.0000000 4.8463870 0.0000000 0.0000000 0.0000000 4.8463870 -------------------------- Born effective charges -------------------------- 1 Cl -1.9011174 0.0000000 0.0000000 0.0000000 -0.4748431 0.0000000 0.0000000 0.0000000 -1.9011174 2 Cl -1.9011174 0.0000000 0.0000000 0.0000000 -1.9011174 0.0000000 0.0000000 0.0000000 -0.4748431 3 Cl -0.4748431 0.0000000 0.0000000 0.0000000 -1.9011174 0.0000000 0.0000000 0.0000000 -1.9011174 4 Ca 3.0050428 0.0000000 0.0000000 0.0000000 2.0813776 0.0000000 0.0000000 0.0000000 2.0813776 5 Ca 2.0813776 0.0000000 0.0000000 0.0000000 3.0050428 0.0000000 0.0000000 0.0000000 2.0813776 6 Ca 2.0813776 0.0000000 0.0000000 0.0000000 2.0813776 0.0000000 0.0000000 0.0000000 3.0050428 7 As -2.8907200 0.0000000 0.0000000 0.0000000 -2.8907200 0.0000000 0.0000000 0.0000000 -2.8907200 ---------------------------------------------------------------------------- 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] Computing fc3[ 25, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000027 (zzz) 0.00000027 (zzz) 0.00000027 (zzz) 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 2026-01-08 06:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.683709310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.683709310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.683709310000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 7 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.367418620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367418620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367418620000000 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 9 10 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 9 11 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 9 12 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 9 13 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 9 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 9 15 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 9 16 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 9 17 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 17 18 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 17 19 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 17 20 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 17 21 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 17 22 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 17 23 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 17 24 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 17 25 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 25 27 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 25 28 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 25 29 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 25 30 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 25 31 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 25 32 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 25 33 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 41 42 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 41 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 41 44 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 41 45 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 41 46 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 41 47 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 41 48 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 41 49 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 49 53 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 49 54 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 49 55 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 49 56 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8463870 0.0000000 0.0000000 0.0000000 4.8463870 0.0000000 0.0000000 0.0000000 4.8463870 -------------------------- Born effective charges -------------------------- 1 Cl -1.9011174 0.0000000 0.0000000 0.0000000 -0.4748431 0.0000000 0.0000000 0.0000000 -1.9011174 2 Cl -1.9011174 0.0000000 0.0000000 0.0000000 -1.9011174 0.0000000 0.0000000 0.0000000 -0.4748431 3 Cl -0.4748431 0.0000000 0.0000000 0.0000000 -1.9011174 0.0000000 0.0000000 0.0000000 -1.9011174 4 Ca 3.0050428 0.0000000 0.0000000 0.0000000 2.0813776 0.0000000 0.0000000 0.0000000 2.0813776 5 Ca 2.0813776 0.0000000 0.0000000 0.0000000 3.0050428 0.0000000 0.0000000 0.0000000 2.0813776 6 Ca 2.0813776 0.0000000 0.0000000 0.0000000 2.0813776 0.0000000 0.0000000 0.0000000 3.0050428 7 As -2.8907200 0.0000000 0.0000000 0.0000000 -2.8907200 0.0000000 0.0000000 0.0000000 -2.8907200 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000027 (zzz) 0.00000027 (zzz) 0.00000027 (zzz) 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 ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 35 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 2.106 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 25.266 0.000 0.000) 25.266 0.510 ( 25.266 0.000 0.000) 25.266 1.141 ( 53.297 0.000 0.000) 53.297 2.120 ( 1.033 0.000 0.000) 1.033 2.120 ( 1.033 0.000 0.000) 1.033 2.211 ( 9.955 0.000 0.000) 9.955 2.647 ( 2.541 0.000 0.000) 2.541 2.647 ( 2.541 0.000 0.000) 2.541 2.877 ( 24.125 0.000 0.000) 24.125 3.926 ( -2.212 0.000 0.000) 2.212 3.926 ( -2.212 0.000 0.000) 2.212 4.265 ( 19.578 0.000 0.000) 19.578 5.206 ( 0.484 0.000 0.000) 0.484 5.206 ( 0.484 0.000 0.000) 0.484 5.218 ( 1.431 0.000 0.000) 1.431 5.297 ( -0.098 0.000 0.000) 0.098 5.297 ( -0.098 0.000 0.000) 0.098 6.256 ( -6.004 0.000 0.000) 6.004 7.302 ( 0.403 0.000 0.000) 0.403 7.302 ( 0.403 0.000 0.000) 0.403 8.775 ( -7.820 0.000 0.000) 7.820 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 21.987 0.000 0.000) 21.987 0.974 ( 21.987 0.000 0.000) 21.987 1.864 ( 17.685 0.000 0.000) 17.685 2.126 ( -0.949 0.000 0.000) 0.949 2.126 ( -0.949 0.000 0.000) 0.949 2.693 ( 41.403 0.000 0.000) 41.403 2.732 ( 6.249 0.000 0.000) 6.249 2.732 ( 6.249 0.000 0.000) 6.249 3.466 ( 33.511 0.000 0.000) 33.511 3.862 ( -4.248 0.000 0.000) 4.248 3.862 ( -4.248 0.000 0.000) 4.248 4.776 ( 30.723 0.000 0.000) 30.723 5.219 ( 0.792 0.000 0.000) 0.792 5.219 ( 0.792 0.000 0.000) 0.792 5.240 ( 0.303 0.000 0.000) 0.303 5.294 ( -0.190 0.000 0.000) 0.190 5.294 ( -0.190 0.000 0.000) 0.190 6.080 ( -11.936 0.000 0.000) 11.936 7.313 ( 0.621 0.000 0.000) 0.621 7.313 ( 0.621 0.000 0.000) 0.621 8.551 ( -14.801 0.000 0.000) 14.801 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 17.402 0.000 0.000) 17.402 1.361 ( 17.402 0.000 0.000) 17.402 2.042 ( 4.557 0.000 0.000) 4.557 2.071 ( -4.634 0.000 0.000) 4.634 2.071 ( -4.634 0.000 0.000) 4.634 2.880 ( 8.243 0.000 0.000) 8.243 2.880 ( 8.243 0.000 0.000) 8.243 3.589 ( 45.516 0.000 0.000) 45.516 3.765 ( -5.361 0.000 0.000) 5.361 3.765 ( -5.361 0.000 0.000) 5.361 4.109 ( 30.791 0.000 0.000) 30.791 5.205 ( -4.432 0.000 0.000) 4.432 5.235 ( 0.797 0.000 0.000) 0.797 5.235 ( 0.797 0.000 0.000) 0.797 5.289 ( -0.259 0.000 0.000) 0.259 5.289 ( -0.259 0.000 0.000) 0.259 5.344 ( 19.856 0.000 0.000) 19.856 5.835 ( -7.720 0.000 0.000) 7.720 7.325 ( 0.550 0.000 0.000) 0.550 7.325 ( 0.550 0.000 0.000) 0.550 8.215 ( -18.601 0.000 0.000) 18.601 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 10.289 0.000 0.000) 10.289 1.642 ( 10.289 0.000 0.000) 10.289 1.956 ( -6.076 0.000 0.000) 6.076 1.956 ( -6.076 0.000 0.000) 6.076 2.095 ( 1.250 0.000 0.000) 1.250 3.016 ( 4.440 0.000 0.000) 4.440 3.016 ( 4.440 0.000 0.000) 4.440 3.674 ( -3.111 0.000 0.000) 3.111 3.674 ( -3.111 0.000 0.000) 3.111 4.376 ( 31.838 0.000 0.000) 31.838 4.620 ( 19.645 0.000 0.000) 19.645 5.057 ( -9.870 0.000 0.000) 9.870 5.209 ( -20.347 0.000 0.000) 20.347 5.247 ( 0.386 0.000 0.000) 0.386 5.247 ( 0.386 0.000 0.000) 0.386 5.285 ( -0.171 0.000 0.000) 0.171 5.285 ( -0.171 0.000 0.000) 0.171 6.036 ( 13.895 0.000 0.000) 13.895 7.333 ( 0.218 0.000 0.000) 0.218 7.333 ( 0.218 0.000 0.000) 0.218 7.895 ( -11.132 0.000 0.000) 11.132 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 18.182 18.182 0.000) 25.713 1.044 ( 24.344 24.344 0.000) 34.428 1.388 ( 30.718 30.718 0.000) 43.442 2.139 ( 1.618 1.618 0.000) 2.288 2.140 ( 2.271 2.271 0.000) 3.212 2.289 ( 9.181 9.181 0.000) 12.985 2.664 ( 1.947 1.947 0.000) 2.753 2.792 ( 7.868 7.868 0.000) 11.128 3.004 ( 18.281 18.281 0.000) 25.853 3.904 ( -2.255 -2.255 0.000) 3.189 4.063 ( 5.614 5.614 0.000) 7.939 4.267 ( 9.123 9.123 0.000) 12.901 5.183 ( -0.694 -0.694 0.000) 0.981 5.211 ( 0.475 0.475 0.000) 0.672 5.260 ( -1.637 -1.637 0.000) 2.316 5.272 ( 3.739 3.739 0.000) 5.288 5.296 ( -0.088 -0.088 0.000) 0.124 6.275 ( -1.827 -1.827 0.000) 2.584 7.200 ( -4.903 -4.903 0.000) 6.934 7.307 ( 0.399 0.399 0.000) 0.564 8.778 ( -3.573 -3.573 0.000) 5.053 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 19.756 12.577 0.000) 23.420 1.373 ( 14.653 27.894 0.000) 31.508 1.917 ( 13.448 7.587 0.000) 15.440 2.160 ( -0.161 3.192 0.000) 3.196 2.208 ( 3.525 7.688 0.000) 8.457 2.665 ( 24.519 5.749 0.000) 25.184 2.734 ( 5.502 0.426 0.000) 5.518 2.970 ( 19.294 13.887 0.000) 23.772 3.540 ( 31.773 9.908 0.000) 33.282 3.839 ( -4.345 -2.395 0.000) 4.961 4.039 ( -3.587 16.124 0.000) 16.518 4.673 ( 25.036 -7.595 0.000) 26.162 5.180 ( 0.221 -1.593 0.000) 1.608 5.223 ( 0.775 0.448 0.000) 0.895 5.248 ( 0.382 -2.504 0.000) 2.533 5.293 ( -0.173 -0.060 0.000) 0.183 5.354 ( 4.655 7.199 0.000) 8.574 6.156 ( -9.528 5.454 0.000) 10.978 7.151 ( -0.927 -12.650 0.000) 12.684 7.317 ( 0.614 0.387 0.000) 0.726 8.615 ( -12.315 3.243 0.000) 12.735 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 16.630 10.199 0.000) 19.509 1.643 ( 12.426 17.319 0.000) 21.316 2.044 ( 2.989 7.998 0.000) 8.538 2.117 ( -4.304 4.575 0.000) 6.281 2.237 ( -0.689 13.967 0.000) 13.984 2.872 ( 7.964 -0.740 0.000) 7.999 2.916 ( 7.405 4.145 0.000) 8.487 3.681 ( 42.253 7.317 0.000) 42.881 3.739 ( -5.527 -2.664 0.000) 6.136 3.932 ( -2.466 16.117 0.000) 16.305 4.181 ( 27.724 8.164 0.000) 28.901 5.019 ( 6.785 -12.637 0.000) 14.344 5.183 ( -0.390 -4.737 0.000) 4.753 5.239 ( 0.780 0.413 0.000) 0.883 5.269 ( 0.399 1.531 0.000) 1.582 5.289 ( -0.243 -0.025 0.000) 0.244 5.477 ( 5.221 6.938 0.000) 8.683 5.984 ( -2.395 11.996 0.000) 12.233 7.137 ( -1.031 -15.586 0.000) 15.620 7.329 ( 0.543 0.373 0.000) 0.659 8.330 ( -15.765 8.143 0.000) 17.744 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 11.245 9.968 0.000) 15.027 1.834 ( 6.134 1.238 0.000) 6.257 1.998 ( -7.163 4.450 0.000) 8.433 2.077 ( 0.627 25.618 0.000) 25.625 2.200 ( -2.073 10.855 0.000) 11.051 3.006 ( 4.473 -0.945 0.000) 4.572 3.026 ( 3.291 1.214 0.000) 3.508 3.645 ( -3.258 -3.033 0.000) 4.451 3.873 ( -2.046 18.822 0.000) 18.933 4.425 ( 30.393 2.936 0.000) 30.535 4.656 ( 18.081 4.154 0.000) 18.552 5.003 ( -6.677 -5.331 0.000) 8.545 5.125 ( -8.794 -5.214 0.000) 10.223 5.222 ( -3.351 -0.184 0.000) 3.356 5.251 ( 0.382 0.391 0.000) 0.547 5.285 ( -0.168 -0.004 0.000) 0.168 5.375 ( -6.861 7.254 0.000) 9.985 6.172 ( 11.902 11.020 0.000) 16.220 7.103 ( -1.956 -17.882 0.000) 17.989 7.336 ( 0.215 0.364 0.000) 0.423 8.068 ( -8.592 12.153 0.000) 14.884 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 16.286 16.286 0.000) 23.032 1.689 ( 6.208 6.208 0.000) 8.779 2.142 ( 9.587 9.587 0.000) 13.558 2.228 ( 2.935 2.935 0.000) 4.151 2.438 ( 14.564 14.564 0.000) 20.597 2.761 ( 2.818 2.818 0.000) 3.985 2.991 ( 24.007 24.007 0.000) 33.952 3.161 ( 10.375 10.375 0.000) 14.672 3.769 ( -4.664 -4.664 0.000) 6.596 3.911 ( 25.808 25.808 0.000) 36.498 4.334 ( 7.139 7.139 0.000) 10.097 4.622 ( 7.205 7.205 0.000) 10.189 5.144 ( -2.040 -2.040 0.000) 2.885 5.235 ( 0.726 0.726 0.000) 1.027 5.243 ( 2.587 2.587 0.000) 3.659 5.292 ( -0.124 -0.124 0.000) 0.175 5.494 ( 6.623 6.623 0.000) 9.366 6.218 ( 0.257 0.257 0.000) 0.364 6.934 ( -8.386 -8.386 0.000) 11.859 7.327 ( 0.596 0.596 0.000) 0.843 8.598 ( -5.187 -5.187 0.000) 7.335 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 14.532 13.301 0.000) 19.700 1.754 ( 1.747 -0.717 0.000) 1.889 2.243 ( -1.875 7.890 0.000) 8.110 2.270 ( 4.673 9.163 0.000) 10.285 2.686 ( 10.536 24.552 0.000) 26.718 2.856 ( 6.606 -0.643 0.000) 6.637 3.117 ( -0.715 20.676 0.000) 20.688 3.661 ( -6.089 -5.291 0.000) 8.067 3.770 ( 37.830 1.675 0.000) 37.867 4.331 ( -1.175 19.630 0.000) 19.666 4.422 ( 21.976 15.111 0.000) 26.670 4.839 ( 9.753 -2.949 0.000) 10.189 5.100 ( -2.747 -3.632 0.000) 4.554 5.250 ( 0.728 0.656 0.000) 0.980 5.288 ( -0.191 -0.055 0.000) 0.199 5.331 ( 4.264 5.505 0.000) 6.963 5.584 ( 0.801 3.404 0.000) 3.497 6.217 ( 3.002 10.937 0.000) 11.342 6.823 ( -3.791 -15.114 0.000) 15.582 7.338 ( 0.526 0.574 0.000) 0.779 8.437 ( -10.216 1.944 0.000) 10.399 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.459 -4.117 0.000) 4.142 1.959 ( 10.298 9.279 0.000) 13.861 2.158 ( -6.208 12.905 0.000) 14.321 2.334 ( 1.711 7.957 0.000) 8.139 2.843 ( 4.886 38.291 0.000) 38.602 2.980 ( 4.533 -1.654 0.000) 4.826 3.086 ( -1.647 7.391 0.000) 7.572 3.554 ( -3.793 -6.216 0.000) 7.282 4.292 ( 0.220 19.598 0.000) 19.600 4.428 ( 23.513 -2.224 0.000) 23.618 4.722 ( 8.585 -0.273 0.000) 8.589 4.936 ( -7.103 -0.436 0.000) 7.117 5.086 ( 7.217 5.684 0.000) 9.186 5.262 ( 0.371 0.606 0.000) 0.711 5.285 ( -0.157 -0.006 0.000) 0.157 5.338 ( -3.400 10.735 0.000) 11.260 5.496 ( -6.232 4.656 0.000) 7.779 6.380 ( 9.563 9.179 0.000) 13.255 6.750 ( -3.750 -17.011 0.000) 17.420 7.346 ( 0.209 0.560 0.000) 0.597 8.260 ( -5.909 6.705 0.000) 8.937 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -1.654 -1.654 0.000) 2.339 1.949 ( 10.317 10.317 0.000) 14.590 2.396 ( 6.603 6.603 0.000) 9.338 2.402 ( 4.744 4.744 0.000) 6.709 2.866 ( 2.331 2.331 0.000) 3.297 2.990 ( 9.988 9.988 0.000) 14.125 3.536 ( -7.269 -7.269 0.000) 10.279 3.629 ( 14.261 14.261 0.000) 20.169 3.861 ( 18.805 18.805 0.000) 26.594 4.534 ( 2.730 2.730 0.000) 3.861 4.613 ( 4.137 4.137 0.000) 5.851 5.034 ( -3.498 -3.498 0.000) 4.947 5.052 ( 20.250 20.250 0.000) 28.637 5.263 ( 0.638 0.638 0.000) 0.902 5.287 ( -0.102 -0.102 0.000) 0.144 5.485 ( 8.741 8.741 0.000) 12.362 5.593 ( -2.377 -2.377 0.000) 3.362 6.401 ( 7.660 7.660 0.000) 10.832 6.577 ( -9.296 -9.296 0.000) 13.147 7.349 ( 0.507 0.507 0.000) 0.717 8.410 ( -3.967 -3.967 0.000) 5.611 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.653 -3.176 0.000) 3.243 2.095 ( 4.137 5.248 0.000) 6.682 2.463 ( 1.545 5.069 0.000) 5.299 2.469 ( 1.216 17.148 0.000) 17.191 2.946 ( 4.274 -1.640 0.000) 4.578 3.130 ( 4.035 4.976 0.000) 6.406 3.402 ( -5.172 -9.356 0.000) 10.690 3.668 ( -0.962 35.781 0.000) 35.794 4.348 ( 17.705 -3.764 0.000) 18.101 4.544 ( -0.088 5.028 0.000) 5.029 4.700 ( 7.428 0.132 0.000) 7.430 4.917 ( -9.710 -1.356 0.000) 9.804 5.273 ( 0.341 0.544 0.000) 0.642 5.285 ( -0.128 -0.009 0.000) 0.129 5.373 ( 8.046 17.239 0.000) 19.025 5.517 ( -0.025 2.672 0.000) 2.672 5.611 ( 1.151 11.622 0.000) 11.679 6.435 ( -2.346 -9.882 0.000) 10.156 6.544 ( 3.283 2.641 0.000) 4.214 7.357 ( 0.201 0.494 0.000) 0.533 8.327 ( -3.078 0.583 0.000) 3.133 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -1.171 -1.171 0.000) 1.656 2.167 ( 1.997 1.997 0.000) 2.825 2.529 ( 1.701 1.701 0.000) 2.405 2.768 ( 10.953 10.953 0.000) 15.489 2.931 ( 0.886 0.886 0.000) 1.253 3.202 ( 2.087 2.087 0.000) 2.952 3.203 ( -9.572 -9.572 0.000) 13.536 4.194 ( 12.354 12.354 0.000) 17.471 4.319 ( 3.660 3.660 0.000) 5.176 4.556 ( -1.994 -1.994 0.000) 2.820 4.760 ( 5.892 5.892 0.000) 8.333 4.875 ( -3.796 -3.796 0.000) 5.368 5.281 ( 0.251 0.251 0.000) 0.356 5.284 ( -0.039 -0.039 0.000) 0.055 5.394 ( -5.063 -5.063 0.000) 7.160 5.750 ( 10.888 10.888 0.000) 15.399 5.800 ( 5.760 5.760 0.000) 8.146 6.264 ( -5.658 -5.658 0.000) 8.002 6.599 ( 1.575 1.575 0.000) 2.227 7.364 ( 0.195 0.195 0.000) 0.276 8.314 ( -0.966 -0.966 0.000) 1.366 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 16.911 16.911 16.911) 29.291 1.133 ( 16.911 16.911 16.911) 29.291 1.605 ( 22.636 22.636 22.636) 39.206 2.150 ( 1.694 1.694 1.694) 2.935 2.150 ( 1.694 1.694 1.694) 2.935 2.394 ( 10.917 10.917 10.917) 18.908 2.711 ( 2.800 2.800 2.800) 4.850 3.012 ( 11.972 11.972 11.972) 20.735 3.012 ( 11.972 11.972 11.972) 20.735 4.035 ( 2.658 2.658 2.658) 4.604 4.035 ( 2.658 2.658 2.658) 4.604 4.278 ( 6.294 6.294 6.294) 10.902 5.140 ( -2.046 -2.046 -2.046) 3.544 5.261 ( -0.936 -0.936 -0.936) 1.622 5.261 ( -0.936 -0.936 -0.936) 1.622 5.286 ( 3.179 3.179 3.179) 5.506 5.286 ( 3.179 3.179 3.179) 5.506 6.296 ( -0.350 -0.350 -0.350) 0.607 7.204 ( -3.117 -3.117 -3.117) 5.399 7.204 ( -3.117 -3.117 -3.117) 5.399 8.785 ( -1.898 -1.898 -1.898) 3.287 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 13.240 14.966 14.966) 24.966 1.497 ( 14.559 13.542 13.542) 24.057 1.993 ( 10.357 8.838 8.838) 16.232 2.168 ( 0.078 2.484 2.484) 3.514 2.270 ( 8.635 4.460 4.460) 10.694 2.740 ( 19.349 11.249 11.249) 25.049 2.784 ( 5.093 2.589 2.589) 6.273 3.145 ( 18.619 14.757 14.757) 27.968 3.559 ( 29.872 4.490 4.490) 30.540 3.973 ( -2.735 5.248 5.248) 7.909 4.052 ( -2.963 7.780 7.780) 11.394 4.612 ( 21.505 -4.591 -4.591) 22.464 5.107 ( -1.505 -3.271 -3.271) 4.864 5.235 ( -0.847 -1.173 -1.173) 1.862 5.265 ( 0.270 -1.010 -1.010) 1.454 5.351 ( 6.109 5.088 5.088) 9.439 5.379 ( 4.040 4.605 4.605) 7.664 6.214 ( -7.618 4.373 4.373) 9.812 7.117 ( -2.526 -6.259 -6.259) 9.206 7.215 ( 0.662 -4.859 -4.859) 6.903 8.664 ( -10.083 2.703 2.703) 10.783 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 12.981 10.189 10.189) 19.395 1.730 ( 9.039 6.183 6.183) 12.576 2.123 ( 5.637 9.610 9.610) 14.713 2.136 ( -3.531 3.908 3.908) 6.559 2.384 ( 2.401 13.625 13.625) 19.417 2.907 ( 6.884 1.494 1.494) 7.201 2.938 ( 5.390 5.311 5.311) 9.245 3.796 ( 39.155 9.797 9.797) 41.534 3.825 ( -3.043 3.017 3.017) 5.240 3.983 ( -3.344 9.530 9.530) 13.886 4.212 ( 26.384 4.371 4.371) 27.099 4.926 ( 9.036 -9.188 -9.188) 15.827 5.070 ( -2.711 -3.927 -3.927) 6.180 5.214 ( -1.968 -1.242 -1.242) 2.638 5.272 ( 0.393 -0.036 -0.036) 0.397 5.429 ( 0.849 6.461 6.461) 9.177 5.523 ( 6.662 5.087 5.087) 9.805 6.080 ( -1.022 8.401 8.401) 11.925 7.077 ( -2.218 -8.901 -8.901) 12.782 7.228 ( 0.584 -4.824 -4.824) 6.847 8.423 ( -13.497 6.964 6.964) 16.708 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 2.686 -1.112 -1.112) 3.112 1.851 ( 10.477 6.491 6.491) 13.929 2.029 ( -7.226 6.139 6.139) 11.295 2.235 ( 5.070 10.042 10.042) 15.080 2.375 ( -2.411 23.151 23.151) 32.829 3.019 ( 2.525 0.488 0.488) 2.618 3.020 ( 3.613 0.498 0.498) 3.681 3.756 ( -2.466 3.822 3.822) 5.942 3.921 ( -1.850 11.019 11.019) 15.692 4.511 ( 30.177 6.418 6.418) 31.512 4.657 ( 16.700 0.995 0.995) 16.759 4.982 ( -6.281 -3.238 -3.238) 7.773 5.014 ( 1.294 -9.413 -9.413) 13.374 5.095 ( -12.117 -1.965 -1.965) 12.432 5.280 ( 0.305 1.413 1.413) 2.022 5.421 ( -0.876 7.172 7.172) 10.181 5.460 ( -6.194 7.206 7.206) 11.926 6.257 ( 11.236 7.531 7.531) 15.482 7.018 ( -3.164 -10.682 -10.682) 15.434 7.236 ( 0.231 -4.801 -4.801) 6.794 8.201 ( -7.158 10.211 10.211) 16.118 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 11.328 11.328 14.172) 21.389 1.709 ( 5.661 5.661 2.171) 8.295 2.182 ( 6.275 6.275 5.808) 10.606 2.282 ( 6.260 6.260 4.749) 10.047 2.409 ( 12.515 12.515 -0.790) 17.717 2.839 ( 3.660 3.660 4.637) 6.949 3.134 ( 22.968 22.968 15.101) 35.820 3.346 ( 9.726 9.726 18.403) 22.976 3.812 ( 13.352 13.352 -0.108) 18.884 3.985 ( 7.322 7.322 10.526) 14.766 4.295 ( 7.068 7.068 -3.654) 10.642 4.601 ( 6.679 6.679 -1.304) 9.534 5.058 ( -2.041 -2.041 -5.423) 6.143 5.203 ( -1.115 -1.115 0.777) 1.758 5.270 ( 0.874 0.874 -1.909) 2.274 5.422 ( 4.950 4.950 10.424) 12.556 5.522 ( 7.276 7.276 2.894) 10.688 6.267 ( 0.246 0.246 4.172) 4.186 6.938 ( -8.383 -8.383 0.472) 11.865 7.192 ( 0.194 0.194 -11.748) 11.751 8.654 ( -4.109 -4.109 3.981) 7.043 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 1.481 -0.939 1.385) 2.235 1.805 ( 9.718 8.596 5.663) 14.156 2.260 ( 1.587 8.377 6.055) 10.457 2.357 ( 2.964 10.803 5.925) 12.673 2.686 ( 13.888 12.412 1.648) 18.699 2.934 ( 5.690 2.579 4.449) 7.669 3.230 ( -3.387 25.695 13.118) 29.048 3.768 ( 1.892 -4.988 11.430) 12.614 3.943 ( 28.616 2.085 14.492) 32.144 4.308 ( 0.416 18.597 -1.842) 18.693 4.401 ( 21.081 14.126 -1.987) 25.454 4.774 ( 7.109 -4.085 -5.292) 9.759 5.017 ( -2.509 -2.155 -6.772) 7.537 5.190 ( -1.034 -0.733 0.204) 1.284 5.292 ( 1.469 2.326 0.269) 2.764 5.535 ( 4.565 6.000 12.267) 14.399 5.639 ( 3.473 5.085 5.430) 8.209 6.259 ( 2.149 9.114 4.088) 10.217 6.821 ( -4.255 -14.160 -0.379) 14.791 7.197 ( 0.185 -0.145 -12.252) 12.254 8.521 ( -8.570 2.186 6.708) 11.101 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 0.300 -4.009 0.703) 4.082 1.955 ( 4.745 4.539 -2.052) 6.880 2.252 ( -1.283 15.000 10.404) 18.300 2.405 ( 1.506 8.031 6.262) 10.295 2.931 ( 10.821 15.068 5.735) 19.417 3.029 ( 2.924 5.189 4.383) 7.395 3.125 ( -6.859 18.939 8.135) 21.724 3.710 ( -2.552 -5.003 13.801) 14.900 4.283 ( -0.477 19.329 -0.361) 19.338 4.522 ( 20.989 -4.616 8.419) 23.081 4.729 ( 10.792 1.474 1.008) 10.939 4.896 ( 4.707 2.436 -6.756) 8.586 4.945 ( -2.637 -0.826 -8.817) 9.240 5.111 ( -8.277 2.890 -3.848) 9.574 5.325 ( 1.472 3.877 2.642) 4.917 5.569 ( 0.030 8.322 12.573) 15.078 5.607 ( -4.172 7.507 10.066) 13.232 6.412 ( 9.720 7.170 2.963) 12.437 6.736 ( -4.559 -15.357 -1.653) 16.105 7.198 ( -0.086 -0.547 -12.389) 12.401 8.373 ( -4.889 6.449 9.176) 12.235 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -1.798 -1.798 1.032) 2.744 1.952 ( 6.085 6.085 -1.424) 8.723 2.422 ( 7.210 7.210 6.994) 12.365 2.525 ( 6.079 6.079 8.053) 11.780 2.842 ( 5.951 5.951 -0.578) 8.436 3.028 ( 6.390 6.390 2.437) 9.359 3.622 ( -4.514 -4.514 9.938) 11.812 3.770 ( 12.243 12.243 12.909) 21.597 4.020 ( 14.752 14.752 14.068) 25.162 4.513 ( 3.496 3.496 -2.147) 5.391 4.626 ( 5.273 5.273 1.424) 7.591 4.868 ( 12.344 12.344 -12.721) 21.600 4.975 ( -2.363 -2.363 -6.707) 7.493 5.191 ( 0.465 0.465 -0.433) 0.787 5.369 ( 5.312 5.312 2.897) 8.052 5.680 ( 7.760 7.760 13.776) 17.613 5.693 ( 0.979 0.979 10.004) 10.100 6.419 ( 6.751 6.751 1.783) 9.712 6.581 ( -9.344 -9.344 0.394) 13.220 7.197 ( -0.123 -0.123 -13.569) 13.570 8.507 ( -2.943 -2.943 8.059) 9.071 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.719 -3.262 0.801) 3.435 2.035 ( 2.237 3.523 -5.470) 6.880 2.525 ( 3.192 7.054 6.617) 10.185 2.583 ( 0.392 14.751 9.059) 17.315 2.961 ( 4.953 -0.960 1.826) 5.365 3.135 ( 3.435 4.723 0.407) 5.854 3.501 ( -4.854 -4.103 11.260) 12.930 3.816 ( -0.740 26.982 12.787) 29.868 4.411 ( 13.123 -4.997 5.156) 14.959 4.536 ( 0.236 5.375 -0.838) 5.445 4.725 ( 7.779 1.006 2.227) 8.154 4.900 ( -6.132 -0.972 -3.518) 7.136 5.060 ( 6.481 7.025 -11.827) 15.206 5.179 ( -2.289 3.252 -2.743) 4.831 5.436 ( 0.134 5.272 1.695) 5.540 5.719 ( 3.242 8.169 15.126) 17.494 5.788 ( 1.610 10.475 13.273) 16.985 6.433 ( -2.616 -9.630 -0.236) 9.982 6.555 ( 3.253 1.913 1.057) 3.919 7.191 ( -0.309 -0.318 -14.465) 14.471 8.444 ( -2.388 1.109 9.653) 10.006 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -1.219 -1.219 0.664) 1.848 2.085 ( 1.382 1.382 -7.083) 7.347 2.603 ( 1.938 1.938 6.238) 6.814 2.851 ( 9.022 9.022 6.777) 14.447 2.954 ( 1.121 1.121 2.489) 2.952 3.206 ( 2.081 2.081 0.309) 2.959 3.345 ( -7.720 -7.720 14.796) 18.388 4.246 ( 10.313 10.313 4.494) 15.262 4.361 ( 1.885 1.885 3.354) 4.285 4.552 ( -1.827 -1.827 -0.444) 2.621 4.794 ( 5.230 5.230 1.897) 7.636 4.875 ( -2.165 -2.165 -2.225) 3.785 5.165 ( 4.334 4.334 -6.178) 8.702 5.220 ( 0.634 0.634 -1.001) 1.344 5.427 ( -4.471 -4.471 2.767) 6.901 5.915 ( 8.474 8.474 13.157) 17.797 5.951 ( 5.006 5.006 12.258) 14.156 6.266 ( -5.797 -5.797 0.199) 8.200 6.599 ( 1.356 1.356 0.014) 1.918 7.184 ( -0.306 -0.306 -15.683) 15.689 8.442 ( -0.561 -0.561 10.533) 10.563 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 3.733 3.733 3.733) 6.466 1.772 ( 3.733 3.733 3.733) 6.466 2.372 ( 7.482 7.482 7.482) 12.960 2.432 ( 8.702 8.702 8.702) 15.072 2.432 ( 8.702 8.702 8.702) 15.072 2.915 ( 3.789 3.789 3.789) 6.562 3.558 ( 23.653 23.653 23.653) 40.968 3.779 ( 11.471 11.471 11.471) 19.868 3.779 ( 11.471 11.471 11.471) 19.868 4.223 ( 3.899 3.899 3.899) 6.754 4.223 ( 3.899 3.899 3.899) 6.754 4.616 ( 3.549 3.549 3.549) 6.146 4.971 ( -3.595 -3.595 -3.595) 6.227 5.236 ( 0.725 0.725 0.725) 1.255 5.236 ( 0.725 0.725 0.725) 1.255 5.616 ( 8.009 8.009 8.009) 13.872 5.616 ( 8.009 8.009 8.009) 13.872 6.340 ( 2.417 2.417 2.417) 4.186 6.951 ( -5.339 -5.339 -5.339) 9.247 6.951 ( -5.339 -5.339 -5.339) 9.247 8.693 ( -0.718 -0.718 -0.718) 1.243 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -0.299 0.080 0.080) 0.320 1.852 ( 3.828 0.757 0.757) 3.975 2.482 ( 2.053 12.887 12.887) 18.341 2.482 ( 4.471 7.639 7.639) 11.691 2.753 ( 15.749 4.706 4.706) 17.098 2.999 ( 4.587 3.002 3.002) 6.250 3.620 ( -5.517 24.227 24.227) 34.704 3.980 ( -0.961 4.563 4.563) 6.524 4.231 ( 31.135 11.058 11.058) 34.842 4.326 ( 2.406 5.764 5.764) 8.499 4.374 ( 16.107 3.307 3.307) 16.773 4.692 ( 2.520 -2.175 -2.175) 3.977 4.906 ( -3.347 -4.370 -4.370) 7.029 5.225 ( -0.888 2.449 2.449) 3.575 5.303 ( 4.203 1.948 1.948) 5.025 5.753 ( 4.864 9.854 9.854) 14.761 5.782 ( 7.540 8.600 8.600) 14.310 6.360 ( 1.365 5.751 5.751) 8.247 6.778 ( -6.370 -6.016 -6.016) 10.628 6.965 ( 0.649 -8.353 -8.353) 11.831 8.631 ( -4.955 3.607 3.607) 7.111 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.304 -1.485 -1.485) 2.122 1.908 ( 1.585 -1.340 -1.340) 2.470 2.506 ( 0.530 14.195 14.195) 20.081 2.543 ( 1.636 7.213 7.213) 10.331 3.002 ( 8.243 2.274 2.274) 8.848 3.074 ( 2.400 2.229 2.229) 3.962 3.508 ( -4.591 25.466 25.466) 36.306 3.934 ( -1.855 4.900 4.900) 7.174 4.343 ( 0.306 8.253 8.253) 11.676 4.646 ( 9.835 -1.532 -1.532) 10.071 4.698 ( 1.847 -6.115 -6.115) 8.842 4.803 ( 21.604 7.346 7.346) 23.972 4.830 ( -4.410 -4.319 -4.319) 7.534 5.144 ( -8.863 5.535 5.535) 11.825 5.380 ( 2.766 3.773 3.773) 6.010 5.808 ( 1.066 11.695 11.695) 16.574 5.822 ( -1.883 11.328 11.328) 16.130 6.475 ( 9.219 2.569 2.569) 9.909 6.662 ( -6.518 -6.375 -6.375) 11.126 6.974 ( 0.258 -8.335 -8.335) 11.791 8.540 ( -3.118 6.821 6.821) 10.138 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -2.192 -2.192 1.590) 3.484 1.883 ( 1.976 1.976 -4.778) 5.535 2.597 ( 4.895 4.895 8.215) 10.742 2.712 ( 7.622 7.622 11.530) 15.784 2.871 ( 7.988 7.988 3.330) 11.777 3.070 ( 4.287 4.287 2.055) 6.401 3.912 ( -3.034 -3.034 17.333) 17.856 4.045 ( 7.409 7.409 12.607) 16.392 4.315 ( 8.318 8.318 13.825) 18.152 4.457 ( 4.602 4.602 -2.838) 7.100 4.636 ( 13.716 13.716 -8.302) 21.099 4.692 ( 4.439 4.439 4.567) 7.763 4.835 ( -3.188 -3.188 -6.227) 7.688 5.264 ( 1.655 1.655 6.859) 7.247 5.393 ( 6.110 6.110 0.777) 8.675 5.924 ( 6.161 6.161 12.326) 15.095 5.942 ( 8.314 8.314 12.326) 17.034 6.468 ( 4.523 4.523 3.188) 7.147 6.592 ( -9.454 -9.454 0.631) 13.386 6.896 ( -1.097 -1.097 -15.894) 15.970 8.655 ( -0.787 -0.787 5.988) 6.090 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -0.958 -3.209 1.015) 3.499 1.913 ( 0.870 1.150 -6.361) 6.523 2.664 ( 1.798 5.032 6.831) 8.673 2.784 ( 1.180 13.427 10.831) 17.291 3.023 ( 5.165 0.236 4.267) 6.704 3.145 ( 2.553 4.359 0.693) 5.099 3.826 ( -3.265 -1.459 19.755) 20.076 4.067 ( -0.957 17.399 10.664) 20.429 4.492 ( 4.597 -4.089 1.616) 6.361 4.515 ( 1.519 2.481 -0.311) 2.926 4.698 ( 2.868 1.178 -7.122) 7.768 4.771 ( -3.608 -1.800 -7.143) 8.203 4.984 ( 13.493 10.802 6.231) 18.373 5.269 ( -1.897 5.865 9.803) 11.579 5.478 ( 1.738 5.105 3.060) 6.200 6.012 ( 3.396 9.575 14.167) 17.433 6.047 ( 1.301 10.658 12.629) 16.576 6.423 ( -3.636 -8.371 -0.900) 9.171 6.582 ( 3.082 0.291 1.624) 3.496 6.879 ( -0.686 -2.596 -15.943) 16.168 8.627 ( -1.238 2.228 7.977) 8.374 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -1.342 -1.342 1.004) 2.148 1.932 ( 0.613 0.613 -7.875) 7.923 2.732 ( 1.784 1.784 6.324) 6.808 2.988 ( 5.224 5.224 7.079) 10.232 3.030 ( 1.428 1.428 5.129) 5.512 3.214 ( 2.070 2.070 0.483) 2.966 3.736 ( -4.026 -4.026 22.588) 23.294 4.330 ( 6.191 6.191 3.411) 9.396 4.415 ( -0.662 -0.662 1.752) 1.987 4.537 ( -0.977 -0.977 -1.052) 1.736 4.727 ( 1.391 1.391 -8.031) 8.268 4.748 ( -0.854 -0.854 -8.675) 8.759 5.216 ( 10.857 10.857 10.466) 18.582 5.347 ( 1.918 1.918 12.022) 12.324 5.508 ( -2.486 -2.486 5.766) 6.753 6.179 ( 6.649 6.649 12.996) 16.041 6.186 ( 2.816 2.816 9.467) 10.271 6.284 ( -4.476 -4.476 3.019) 7.013 6.600 ( 0.854 0.854 0.097) 1.211 6.842 ( -1.232 -1.232 -17.802) 17.887 8.644 ( 0.093 0.093 9.083) 9.084 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -1.322 -1.322 -1.322) 2.289 1.792 ( -1.322 -1.322 -1.322) 2.289 2.718 ( 4.485 4.485 4.485) 7.769 2.945 ( 7.207 7.207 7.207) 12.484 2.945 ( 7.207 7.207 7.207) 12.484 3.117 ( 2.864 2.864 2.864) 4.961 4.172 ( 3.483 3.483 3.483) 6.033 4.172 ( 3.483 3.483 3.483) 6.033 4.466 ( 2.601 2.601 2.601) 4.504 4.466 ( 2.601 2.601 2.601) 4.504 4.537 ( -0.275 -0.275 -0.275) 0.476 4.738 ( -4.054 -4.054 -4.054) 7.022 4.905 ( 16.139 16.139 16.139) 27.954 5.427 ( 5.695 5.695 5.695) 9.864 5.427 ( 5.695 5.695 5.695) 9.864 6.145 ( 8.867 8.867 8.867) 15.358 6.145 ( 8.867 8.867 8.867) 15.358 6.537 ( 3.081 3.081 3.081) 5.336 6.604 ( -6.201 -6.201 -6.201) 10.740 6.604 ( -6.201 -6.201 -6.201) 10.740 8.729 ( 1.751 1.751 1.751) 3.034 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -1.534 -0.903 -0.903) 1.996 1.812 ( 0.561 -3.036 -3.036) 4.330 2.777 ( 1.517 4.534 4.534) 6.589 2.988 ( 1.014 9.458 9.458) 13.414 3.106 ( 4.640 3.215 3.215) 6.497 3.170 ( 1.822 2.292 2.292) 3.718 4.135 ( -1.737 5.461 5.461) 7.916 4.214 ( -0.268 8.847 8.847) 12.515 4.481 ( 1.682 -1.082 -1.082) 2.274 4.523 ( -1.776 -2.205 -2.205) 3.589 4.568 ( 4.729 -1.991 -1.991) 5.504 4.665 ( -3.586 -3.878 -3.878) 6.553 5.202 ( 10.435 14.120 14.120) 22.530 5.474 ( 1.488 9.337 9.337) 13.287 5.561 ( 3.966 5.196 5.196) 8.350 6.254 ( 2.829 10.105 10.105) 14.569 6.273 ( 2.917 9.856 9.856) 14.241 6.384 ( -6.602 -3.551 -3.551) 8.295 6.609 ( 2.276 0.420 0.420) 2.353 6.612 ( 0.215 -9.737 -9.737) 13.772 8.740 ( -0.054 3.640 3.640) 5.148 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -1.483 -1.483 0.870) 2.270 1.794 ( 0.036 0.036 -5.927) 5.927 2.837 ( 1.569 1.569 4.275) 4.816 3.124 ( 2.989 2.989 6.416) 7.683 3.140 ( 1.581 1.581 5.523) 5.958 3.223 ( 1.991 1.991 0.471) 2.854 4.128 ( -1.549 -1.549 15.746) 15.898 4.362 ( 3.660 3.660 -0.537) 5.204 4.424 ( -2.148 -2.148 -0.956) 3.184 4.514 ( 0.477 0.477 -0.958) 1.171 4.576 ( 1.017 1.017 -5.895) 6.068 4.607 ( -2.168 -2.168 -4.911) 5.789 5.465 ( 9.926 9.926 13.709) 19.621 5.597 ( 3.637 3.637 11.775) 12.849 5.644 ( 1.690 1.690 7.380) 7.757 6.253 ( -5.662 -5.662 0.725) 8.040 6.403 ( 4.882 4.882 9.566) 11.797 6.429 ( 3.289 3.289 8.101) 9.342 6.510 ( -1.178 -1.178 -14.662) 14.757 6.610 ( -0.530 -0.530 -0.321) 0.815 8.780 ( 0.786 0.786 4.753) 4.881 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -0.936 -0.936 -0.936) 1.622 1.712 ( -0.936 -0.936 -0.936) 1.622 2.894 ( 1.490 1.490 1.490) 2.580 3.219 ( 2.187 2.187 2.187) 3.788 3.219 ( 2.187 2.187 2.187) 3.788 3.235 ( 1.054 1.054 1.054) 1.826 4.327 ( 1.659 1.659 1.659) 2.874 4.327 ( 1.659 1.659 1.659) 2.874 4.385 ( -2.118 -2.118 -2.118) 3.668 4.516 ( 0.039 0.039 0.039) 0.068 4.516 ( 0.039 0.039 0.039) 0.068 4.546 ( -1.982 -1.982 -1.982) 3.432 5.707 ( 8.467 8.467 8.467) 14.665 5.762 ( 4.464 4.464 4.464) 7.731 5.762 ( 4.464 4.464 4.464) 7.731 6.262 ( -4.430 -4.430 -4.430) 7.673 6.262 ( -4.430 -4.430 -4.430) 7.673 6.541 ( 3.609 3.609 3.609) 6.250 6.541 ( 3.609 3.609 3.609) 6.250 6.607 ( -0.468 -0.468 -0.468) 0.810 8.837 ( 1.297 1.297 1.297) 2.246 =================== 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 3/15309 10.0 1363.480 1363.480 1363.480 0.000 0.000 0.000 3/15309 20.0 228.933 228.933 228.933 -0.000 0.000 0.000 3/15309 30.0 88.686 88.686 88.686 -0.000 0.000 0.000 3/15309 40.0 49.082 49.082 49.082 -0.000 0.000 0.000 3/15309 50.0 33.316 33.316 33.316 0.000 0.000 0.000 3/15309 60.0 25.384 25.384 25.384 0.000 0.000 0.000 3/15309 70.0 20.693 20.693 20.693 0.000 0.000 0.000 3/15309 80.0 17.593 17.593 17.593 0.000 0.000 0.000 3/15309 90.0 15.380 15.380 15.380 0.000 0.000 0.000 3/15309 100.0 13.710 13.710 13.710 0.000 0.000 0.000 3/15309 110.0 12.396 12.396 12.396 0.000 0.000 0.000 3/15309 120.0 11.331 11.331 11.331 0.000 0.000 0.000 3/15309 130.0 10.446 10.446 10.446 0.000 0.000 0.000 3/15309 140.0 9.698 9.698 9.698 0.000 0.000 0.000 3/15309 150.0 9.055 9.055 9.055 0.000 0.000 0.000 3/15309 160.0 8.496 8.496 8.496 0.000 0.000 0.000 3/15309 170.0 8.005 8.005 8.005 0.000 0.000 0.000 3/15309 180.0 7.569 7.569 7.569 0.000 0.000 0.000 3/15309 190.0 7.180 7.180 7.180 0.000 0.000 0.000 3/15309 200.0 6.830 6.830 6.830 0.000 0.000 0.000 3/15309 210.0 6.513 6.513 6.513 0.000 0.000 0.000 3/15309 220.0 6.225 6.225 6.225 0.000 0.000 0.000 3/15309 230.0 5.962 5.962 5.962 0.000 0.000 0.000 3/15309 240.0 5.721 5.721 5.721 0.000 0.000 0.000 3/15309 250.0 5.498 5.498 5.498 0.000 0.000 0.000 3/15309 260.0 5.293 5.293 5.293 0.000 0.000 0.000 3/15309 270.0 5.103 5.103 5.103 0.000 0.000 0.000 3/15309 280.0 4.925 4.925 4.925 0.000 0.000 0.000 3/15309 290.0 4.760 4.760 4.760 0.000 0.000 0.000 3/15309 300.0 4.606 4.606 4.606 0.000 0.000 0.000 3/15309 310.0 4.462 4.462 4.462 0.000 0.000 0.000 3/15309 320.0 4.326 4.326 4.326 0.000 0.000 0.000 3/15309 330.0 4.199 4.199 4.199 0.000 0.000 0.000 3/15309 340.0 4.078 4.078 4.078 0.000 0.000 0.000 3/15309 350.0 3.965 3.965 3.965 0.000 0.000 0.000 3/15309 360.0 3.858 3.858 3.858 0.000 0.000 0.000 3/15309 370.0 3.756 3.756 3.756 0.000 0.000 0.000 3/15309 380.0 3.660 3.660 3.660 0.000 0.000 0.000 3/15309 390.0 3.568 3.568 3.568 0.000 0.000 0.000 3/15309 400.0 3.481 3.481 3.481 0.000 0.000 0.000 3/15309 410.0 3.399 3.399 3.399 0.000 0.000 0.000 3/15309 420.0 3.320 3.320 3.320 0.000 0.000 0.000 3/15309 430.0 3.244 3.244 3.244 0.000 0.000 0.000 3/15309 440.0 3.172 3.172 3.172 0.000 0.000 0.000 3/15309 450.0 3.103 3.103 3.103 0.000 0.000 0.000 3/15309 460.0 3.037 3.037 3.037 0.000 0.000 0.000 3/15309 470.0 2.974 2.974 2.974 0.000 0.000 0.000 3/15309 480.0 2.914 2.914 2.914 0.000 0.000 0.000 3/15309 490.0 2.855 2.855 2.855 0.000 0.000 0.000 3/15309 500.0 2.800 2.800 2.800 0.000 0.000 0.000 3/15309 510.0 2.746 2.746 2.746 0.000 0.000 0.000 3/15309 520.0 2.694 2.694 2.694 0.000 0.000 0.000 3/15309 530.0 2.644 2.644 2.644 0.000 0.000 0.000 3/15309 540.0 2.596 2.596 2.596 0.000 0.000 0.000 3/15309 550.0 2.550 2.550 2.550 0.000 0.000 0.000 3/15309 560.0 2.506 2.506 2.506 0.000 0.000 0.000 3/15309 570.0 2.462 2.462 2.462 0.000 0.000 0.000 3/15309 580.0 2.421 2.421 2.421 0.000 0.000 0.000 3/15309 590.0 2.381 2.381 2.381 0.000 0.000 0.000 3/15309 600.0 2.342 2.342 2.342 0.000 0.000 0.000 3/15309 610.0 2.304 2.304 2.304 0.000 0.000 0.000 3/15309 620.0 2.267 2.267 2.267 0.000 0.000 0.000 3/15309 630.0 2.232 2.232 2.232 0.000 0.000 0.000 3/15309 640.0 2.198 2.198 2.198 0.000 0.000 0.000 3/15309 650.0 2.165 2.165 2.165 0.000 0.000 0.000 3/15309 660.0 2.132 2.132 2.132 0.000 0.000 0.000 3/15309 670.0 2.101 2.101 2.101 0.000 0.000 0.000 3/15309 680.0 2.071 2.071 2.071 0.000 0.000 0.000 3/15309 690.0 2.041 2.041 2.041 0.000 0.000 0.000 3/15309 700.0 2.013 2.013 2.013 0.000 0.000 0.000 3/15309 710.0 1.985 1.985 1.985 0.000 0.000 0.000 3/15309 720.0 1.958 1.958 1.958 0.000 0.000 0.000 3/15309 730.0 1.931 1.931 1.931 0.000 0.000 0.000 3/15309 740.0 1.906 1.906 1.906 0.000 0.000 0.000 3/15309 750.0 1.881 1.881 1.881 0.000 0.000 0.000 3/15309 760.0 1.856 1.856 1.856 0.000 0.000 0.000 3/15309 770.0 1.832 1.832 1.832 0.000 0.000 0.000 3/15309 780.0 1.809 1.809 1.809 0.000 0.000 0.000 3/15309 790.0 1.787 1.787 1.787 0.000 0.000 0.000 3/15309 800.0 1.765 1.765 1.765 0.000 0.000 0.000 3/15309 810.0 1.743 1.743 1.743 0.000 0.000 0.000 3/15309 820.0 1.722 1.722 1.722 0.000 0.000 0.000 3/15309 830.0 1.702 1.702 1.702 0.000 0.000 0.000 3/15309 840.0 1.682 1.682 1.682 0.000 0.000 0.000 3/15309 850.0 1.662 1.662 1.662 0.000 0.000 0.000 3/15309 860.0 1.643 1.643 1.643 0.000 0.000 0.000 3/15309 870.0 1.625 1.625 1.625 0.000 0.000 0.000 3/15309 880.0 1.607 1.607 1.607 0.000 0.000 0.000 3/15309 890.0 1.589 1.589 1.589 0.000 0.000 0.000 3/15309 900.0 1.571 1.571 1.571 0.000 0.000 0.000 3/15309 910.0 1.554 1.554 1.554 0.000 0.000 0.000 3/15309 920.0 1.538 1.538 1.538 0.000 0.000 0.000 3/15309 930.0 1.521 1.521 1.521 0.000 0.000 0.000 3/15309 940.0 1.505 1.505 1.505 0.000 0.000 0.000 3/15309 950.0 1.490 1.490 1.490 0.000 0.000 0.000 3/15309 960.0 1.474 1.474 1.474 0.000 0.000 0.000 3/15309 970.0 1.459 1.459 1.459 0.000 0.000 0.000 3/15309 980.0 1.445 1.445 1.445 0.000 0.000 0.000 3/15309 990.0 1.430 1.430 1.430 0.000 0.000 0.000 3/15309 1000.0 1.416 1.416 1.416 0.000 0.000 0.000 3/15309 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:45:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|