----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:41:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.550704444999998 5.550704444999998 5.550704444999998 b 5.550704444999998 -5.550704444999998 5.550704444999998 c 5.550704444999998 5.550704444999998 -5.550704444999998 Atomic positions (fractional): *1 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 *2 Na 0.38624586786343 0.38624586786343 0.38624586786343 22.990 3 Na 0.61375413213657 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.61375413213657 22.990 5 Na 0.00000000000000 0.61375413213657 0.00000000000000 22.990 6 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 7 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 8 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 *11 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *12 Sn 0.62871779044543 0.81729203659937 0.62871779044543 118.710 13 Sn 0.18857424615395 0.37128220955458 0.00000000000000 118.710 14 Sn 0.00000000000000 0.37128220955457 0.18857424615395 118.710 15 Sn 0.18270796340063 0.81142575384605 0.81142575384605 118.710 16 Sn 0.81142575384605 0.81142575384605 0.18270796340063 118.710 17 Sn 0.62871779044542 0.62871779044542 0.81729203659937 118.710 18 Sn 0.37128220955458 0.18857424615395 0.00000000000000 118.710 19 Sn 0.00000000000000 0.18857424615395 0.37128220955458 118.710 20 Sn 0.81729203659937 0.62871779044543 0.62871779044543 118.710 21 Sn 0.37128220955457 0.00000000000000 0.18857424615395 118.710 22 Sn 0.18857424615395 0.00000000000000 0.37128220955458 118.710 23 Sn 0.81142575384605 0.18270796340063 0.81142575384605 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.101408889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.101408889999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.101408889999997 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 *2 Na 0.19312293393172 0.19312293393172 0.19312293393172 22.990 > 2 3 Na 0.19312293393172 0.80687706606828 0.80687706606828 22.990 > 3 4 Na 0.30687706606828 0.30687706606828 0.69312293393172 22.990 > 4 5 Na 0.80687706606828 0.19312293393172 0.80687706606828 22.990 > 5 6 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 6 7 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 7 8 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 8 9 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 9 10 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 10 11 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.69312293393172 0.69312293393172 0.69312293393172 22.990 > 2 13 Na 0.69312293393172 0.30687706606828 0.30687706606828 22.990 > 3 14 Na 0.80687706606828 0.80687706606828 0.19312293393172 22.990 > 4 15 Na 0.30687706606828 0.69312293393172 0.30687706606828 22.990 > 5 16 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 6 17 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 7 18 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 8 19 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 9 20 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 10 *21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 11 22 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 11 *23 Sn 0.90864601829969 0.72007177214574 0.90864601829969 118.710 > 12 24 Sn 0.09135398170031 0.90864601829969 0.27992822785426 118.710 > 13 25 Sn 0.77992822785426 0.40864601829969 0.59135398170031 118.710 > 14 26 Sn 0.72007177214574 0.09135398170031 0.09135398170031 118.710 > 15 27 Sn 0.09135398170031 0.09135398170031 0.72007177214574 118.710 > 16 28 Sn 0.40864601829969 0.40864601829969 0.22007177214574 118.710 > 17 29 Sn 0.90864601829969 0.09135398170031 0.27992822785426 118.710 > 18 30 Sn 0.27992822785426 0.09135398170031 0.90864601829969 118.710 > 19 31 Sn 0.72007177214574 0.90864601829969 0.90864601829969 118.710 > 20 32 Sn 0.40864601829969 0.77992822785426 0.59135398170031 118.710 > 21 33 Sn 0.09135398170031 0.27992822785426 0.90864601829969 118.710 > 22 34 Sn 0.09135398170031 0.72007177214574 0.09135398170031 118.710 > 23 35 Sn 0.40864601829969 0.22007177214574 0.40864601829969 118.710 > 12 36 Sn 0.59135398170031 0.40864601829969 0.77992822785426 118.710 > 13 37 Sn 0.27992822785426 0.90864601829969 0.09135398170031 118.710 > 14 38 Sn 0.22007177214574 0.59135398170031 0.59135398170031 118.710 > 15 39 Sn 0.59135398170031 0.59135398170031 0.22007177214574 118.710 > 16 40 Sn 0.90864601829969 0.90864601829969 0.72007177214574 118.710 > 17 41 Sn 0.40864601829969 0.59135398170031 0.77992822785426 118.710 > 18 42 Sn 0.77992822785426 0.59135398170031 0.40864601829969 118.710 > 19 43 Sn 0.22007177214574 0.40864601829969 0.40864601829969 118.710 > 20 44 Sn 0.90864601829969 0.27992822785426 0.09135398170031 118.710 > 21 45 Sn 0.59135398170031 0.77992822785426 0.40864601829969 118.710 > 22 46 Sn 0.59135398170031 0.22007177214574 0.59135398170031 118.710 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.101408889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.101408889999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.101408889999997 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 *2 Na 0.19312293393172 0.19312293393172 0.19312293393172 22.990 > 2 3 Na 0.19312293393172 0.80687706606828 0.80687706606828 22.990 > 3 4 Na 0.30687706606828 0.30687706606828 0.69312293393172 22.990 > 4 5 Na 0.80687706606828 0.19312293393172 0.80687706606828 22.990 > 5 6 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 6 7 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 7 8 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 8 9 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 9 10 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 10 11 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.69312293393172 0.69312293393172 0.69312293393172 22.990 > 2 13 Na 0.69312293393172 0.30687706606828 0.30687706606828 22.990 > 3 14 Na 0.80687706606828 0.80687706606828 0.19312293393172 22.990 > 4 15 Na 0.30687706606828 0.69312293393172 0.30687706606828 22.990 > 5 16 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 6 17 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 7 18 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 8 19 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 9 20 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 10 *21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 11 22 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 11 *23 Sn 0.90864601829969 0.72007177214574 0.90864601829969 118.710 > 12 24 Sn 0.09135398170031 0.90864601829969 0.27992822785426 118.710 > 13 25 Sn 0.77992822785426 0.40864601829969 0.59135398170031 118.710 > 14 26 Sn 0.72007177214574 0.09135398170031 0.09135398170031 118.710 > 15 27 Sn 0.09135398170031 0.09135398170031 0.72007177214574 118.710 > 16 28 Sn 0.40864601829969 0.40864601829969 0.22007177214574 118.710 > 17 29 Sn 0.90864601829969 0.09135398170031 0.27992822785426 118.710 > 18 30 Sn 0.27992822785426 0.09135398170031 0.90864601829969 118.710 > 19 31 Sn 0.72007177214574 0.90864601829969 0.90864601829969 118.710 > 20 32 Sn 0.40864601829969 0.77992822785426 0.59135398170031 118.710 > 21 33 Sn 0.09135398170031 0.27992822785426 0.90864601829969 118.710 > 22 34 Sn 0.09135398170031 0.72007177214574 0.09135398170031 118.710 > 23 35 Sn 0.40864601829969 0.22007177214574 0.40864601829969 118.710 > 12 36 Sn 0.59135398170031 0.40864601829969 0.77992822785426 118.710 > 13 37 Sn 0.27992822785426 0.90864601829969 0.09135398170031 118.710 > 14 38 Sn 0.22007177214574 0.59135398170031 0.59135398170031 118.710 > 15 39 Sn 0.59135398170031 0.59135398170031 0.22007177214574 118.710 > 16 40 Sn 0.90864601829969 0.90864601829969 0.72007177214574 118.710 > 17 41 Sn 0.40864601829969 0.59135398170031 0.77992822785426 118.710 > 18 42 Sn 0.77992822785426 0.59135398170031 0.40864601829969 118.710 > 19 43 Sn 0.22007177214574 0.40864601829969 0.40864601829969 118.710 > 20 44 Sn 0.90864601829969 0.27992822785426 0.09135398170031 118.710 > 21 45 Sn 0.59135398170031 0.77992822785426 0.40864601829969 118.710 > 22 46 Sn 0.59135398170031 0.22007177214574 0.59135398170031 118.710 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8057868 0.0000000 0.0000000 0.0000000 14.8057868 0.0000000 0.0000000 0.0000000 14.8057868 -------------------------- Born effective charges -------------------------- 1 Na 1.2291584 0.0000000 -0.0000000 0.0000000 1.7117521 -0.3392847 -0.0000000 0.3392847 1.7117521 2 Na 1.0872377 0.6613181 0.6613181 0.6613181 1.0872377 0.6613181 0.6613181 0.6613181 1.0872377 3 Na 1.0872377 -0.6613181 -0.6613181 -0.6613181 1.0872377 0.6613181 -0.6613181 0.6613181 1.0872377 4 Na 1.0872377 0.6613181 -0.6613181 0.6613181 1.0872377 -0.6613181 -0.6613181 -0.6613181 1.0872377 5 Na 1.0872377 -0.6613181 0.6613181 -0.6613181 1.0872377 -0.6613181 0.6613181 -0.6613181 1.0872377 6 Na 1.2291584 0.0000000 -0.0000000 0.0000000 1.7117521 0.3392847 -0.0000000 -0.3392847 1.7117521 7 Na 1.7117521 0.0000000 -0.3392847 0.0000000 1.2291584 0.0000000 0.3392847 -0.0000000 1.7117521 8 Na 1.7117521 0.0000000 0.3392847 0.0000000 1.2291584 0.0000000 -0.3392847 -0.0000000 1.7117521 9 Na 1.7117521 0.3392847 -0.0000000 -0.3392847 1.7117521 0.0000000 -0.0000000 -0.0000000 1.2291584 10 Na 1.7117521 -0.3392847 -0.0000000 0.3392847 1.7117521 0.0000000 -0.0000000 -0.0000000 1.2291584 11 Ca -0.5758535 0.0000000 -0.0000000 0.0000000 -0.5758535 0.0000000 -0.0000000 -0.0000000 -0.5758535 12 Sn -0.7106311 -0.3088278 -0.0500021 0.1245795 -1.8483434 0.1245795 -0.0500021 -0.3088278 -0.7106311 13 Sn -0.7106311 0.0500021 -0.3088278 0.0500021 -0.7106311 0.3088278 0.1245795 -0.1245795 -1.8483434 14 Sn -1.8483434 -0.1245795 0.1245795 0.3088278 -0.7106311 0.0500021 -0.3088278 0.0500021 -0.7106311 15 Sn -1.8483434 -0.1245795 -0.1245795 0.3088278 -0.7106311 -0.0500021 0.3088278 -0.0500021 -0.7106311 16 Sn -0.7106311 -0.0500021 0.3088278 -0.0500021 -0.7106311 0.3088278 -0.1245795 -0.1245795 -1.8483434 17 Sn -0.7106311 -0.0500021 -0.3088278 -0.0500021 -0.7106311 -0.3088278 0.1245795 0.1245795 -1.8483434 18 Sn -0.7106311 0.0500021 0.3088278 0.0500021 -0.7106311 -0.3088278 -0.1245795 0.1245795 -1.8483434 19 Sn -1.8483434 0.1245795 -0.1245795 -0.3088278 -0.7106311 0.0500021 0.3088278 0.0500021 -0.7106311 20 Sn -1.8483434 0.1245795 0.1245795 -0.3088278 -0.7106311 -0.0500021 -0.3088278 -0.0500021 -0.7106311 21 Sn -0.7106311 0.3088278 0.0500021 -0.1245795 -1.8483434 0.1245795 0.0500021 -0.3088278 -0.7106311 22 Sn -0.7106311 -0.3088278 0.0500021 0.1245795 -1.8483434 -0.1245795 0.0500021 0.3088278 -0.7106311 23 Sn -0.7106311 0.3088278 -0.0500021 -0.1245795 -1.8483434 -0.1245795 -0.0500021 0.3088278 -0.7106311 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5829/5829 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.098 Solver_block: 160 / 160 - Time: 0.045 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 138/138 Permutation basis: 5829/5829 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), 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 08:41:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:41:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.550704444999998 5.550704444999998 5.550704444999998 b 5.550704444999998 -5.550704444999998 5.550704444999998 c 5.550704444999998 5.550704444999998 -5.550704444999998 Atomic positions (fractional): 1 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 2 Na 0.38624586786343 0.38624586786343 0.38624586786343 22.990 3 Na 0.61375413213657 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.61375413213657 22.990 5 Na 0.00000000000000 0.61375413213657 0.00000000000000 22.990 6 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 7 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 8 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 11 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 12 Sn 0.62871779044543 0.81729203659937 0.62871779044543 118.710 13 Sn 0.18857424615395 0.37128220955458 0.00000000000000 118.710 14 Sn 0.00000000000000 0.37128220955457 0.18857424615395 118.710 15 Sn 0.18270796340063 0.81142575384605 0.81142575384605 118.710 16 Sn 0.81142575384605 0.81142575384605 0.18270796340063 118.710 17 Sn 0.62871779044542 0.62871779044542 0.81729203659937 118.710 18 Sn 0.37128220955458 0.18857424615395 0.00000000000000 118.710 19 Sn 0.00000000000000 0.18857424615395 0.37128220955458 118.710 20 Sn 0.81729203659937 0.62871779044543 0.62871779044543 118.710 21 Sn 0.37128220955457 0.00000000000000 0.18857424615395 118.710 22 Sn 0.18857424615395 0.00000000000000 0.37128220955458 118.710 23 Sn 0.81142575384605 0.18270796340063 0.81142575384605 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.101408889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.101408889999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.101408889999997 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 2 Na 0.19312293393172 0.19312293393172 0.19312293393172 22.990 > 2 3 Na 0.19312293393172 0.80687706606828 0.80687706606828 22.990 > 3 4 Na 0.30687706606828 0.30687706606828 0.69312293393172 22.990 > 4 5 Na 0.80687706606828 0.19312293393172 0.80687706606828 22.990 > 5 6 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 6 7 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 7 8 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 8 9 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 9 10 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 10 11 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.69312293393172 0.69312293393172 0.69312293393172 22.990 > 2 13 Na 0.69312293393172 0.30687706606828 0.30687706606828 22.990 > 3 14 Na 0.80687706606828 0.80687706606828 0.19312293393172 22.990 > 4 15 Na 0.30687706606828 0.69312293393172 0.30687706606828 22.990 > 5 16 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 6 17 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 7 18 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 8 19 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 9 20 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 10 21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 21 22 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 21 23 Sn 0.90864601829969 0.72007177214574 0.90864601829969 118.710 > 23 24 Sn 0.09135398170031 0.90864601829969 0.27992822785426 118.710 > 24 25 Sn 0.77992822785426 0.40864601829969 0.59135398170031 118.710 > 25 26 Sn 0.72007177214574 0.09135398170031 0.09135398170031 118.710 > 26 27 Sn 0.09135398170031 0.09135398170031 0.72007177214574 118.710 > 27 28 Sn 0.40864601829969 0.40864601829969 0.22007177214574 118.710 > 28 29 Sn 0.90864601829969 0.09135398170031 0.27992822785426 118.710 > 29 30 Sn 0.27992822785426 0.09135398170031 0.90864601829969 118.710 > 30 31 Sn 0.72007177214574 0.90864601829969 0.90864601829969 118.710 > 31 32 Sn 0.40864601829969 0.77992822785426 0.59135398170031 118.710 > 32 33 Sn 0.09135398170031 0.27992822785426 0.90864601829969 118.710 > 33 34 Sn 0.09135398170031 0.72007177214574 0.09135398170031 118.710 > 34 35 Sn 0.40864601829969 0.22007177214574 0.40864601829969 118.710 > 23 36 Sn 0.59135398170031 0.40864601829969 0.77992822785426 118.710 > 24 37 Sn 0.27992822785426 0.90864601829969 0.09135398170031 118.710 > 25 38 Sn 0.22007177214574 0.59135398170031 0.59135398170031 118.710 > 26 39 Sn 0.59135398170031 0.59135398170031 0.22007177214574 118.710 > 27 40 Sn 0.90864601829969 0.90864601829969 0.72007177214574 118.710 > 28 41 Sn 0.40864601829969 0.59135398170031 0.77992822785426 118.710 > 29 42 Sn 0.77992822785426 0.59135398170031 0.40864601829969 118.710 > 30 43 Sn 0.22007177214574 0.40864601829969 0.40864601829969 118.710 > 31 44 Sn 0.90864601829969 0.27992822785426 0.09135398170031 118.710 > 32 45 Sn 0.59135398170031 0.77992822785426 0.40864601829969 118.710 > 33 46 Sn 0.59135398170031 0.22007177214574 0.59135398170031 118.710 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8057868 0.0000000 0.0000000 0.0000000 14.8057868 0.0000000 0.0000000 0.0000000 14.8057868 -------------------------- Born effective charges -------------------------- 1 Na 1.2291584 0.0000000 -0.0000000 0.0000000 1.7117521 -0.3392847 -0.0000000 0.3392847 1.7117521 2 Na 1.0872377 0.6613181 0.6613181 0.6613181 1.0872377 0.6613181 0.6613181 0.6613181 1.0872377 3 Na 1.0872377 -0.6613181 -0.6613181 -0.6613181 1.0872377 0.6613181 -0.6613181 0.6613181 1.0872377 4 Na 1.0872377 0.6613181 -0.6613181 0.6613181 1.0872377 -0.6613181 -0.6613181 -0.6613181 1.0872377 5 Na 1.0872377 -0.6613181 0.6613181 -0.6613181 1.0872377 -0.6613181 0.6613181 -0.6613181 1.0872377 6 Na 1.2291584 0.0000000 -0.0000000 0.0000000 1.7117521 0.3392847 -0.0000000 -0.3392847 1.7117521 7 Na 1.7117521 0.0000000 -0.3392847 0.0000000 1.2291584 0.0000000 0.3392847 -0.0000000 1.7117521 8 Na 1.7117521 0.0000000 0.3392847 0.0000000 1.2291584 0.0000000 -0.3392847 -0.0000000 1.7117521 9 Na 1.7117521 0.3392847 -0.0000000 -0.3392847 1.7117521 0.0000000 -0.0000000 -0.0000000 1.2291584 10 Na 1.7117521 -0.3392847 -0.0000000 0.3392847 1.7117521 0.0000000 -0.0000000 -0.0000000 1.2291584 11 Ca -0.5758535 0.0000000 -0.0000000 0.0000000 -0.5758535 0.0000000 -0.0000000 -0.0000000 -0.5758535 12 Sn -0.7106311 -0.3088278 -0.0500021 0.1245795 -1.8483434 0.1245795 -0.0500021 -0.3088278 -0.7106311 13 Sn -0.7106311 0.0500021 -0.3088278 0.0500021 -0.7106311 0.3088278 0.1245795 -0.1245795 -1.8483434 14 Sn -1.8483434 -0.1245795 0.1245795 0.3088278 -0.7106311 0.0500021 -0.3088278 0.0500021 -0.7106311 15 Sn -1.8483434 -0.1245795 -0.1245795 0.3088278 -0.7106311 -0.0500021 0.3088278 -0.0500021 -0.7106311 16 Sn -0.7106311 -0.0500021 0.3088278 -0.0500021 -0.7106311 0.3088278 -0.1245795 -0.1245795 -1.8483434 17 Sn -0.7106311 -0.0500021 -0.3088278 -0.0500021 -0.7106311 -0.3088278 0.1245795 0.1245795 -1.8483434 18 Sn -0.7106311 0.0500021 0.3088278 0.0500021 -0.7106311 -0.3088278 -0.1245795 0.1245795 -1.8483434 19 Sn -1.8483434 0.1245795 -0.1245795 -0.3088278 -0.7106311 0.0500021 0.3088278 0.0500021 -0.7106311 20 Sn -1.8483434 0.1245795 0.1245795 -0.3088278 -0.7106311 -0.0500021 -0.3088278 -0.0500021 -0.7106311 21 Sn -0.7106311 0.3088278 0.0500021 -0.1245795 -1.8483434 0.1245795 0.0500021 -0.3088278 -0.7106311 22 Sn -0.7106311 -0.3088278 0.0500021 0.1245795 -1.8483434 -0.1245795 0.0500021 0.3088278 -0.7106311 23 Sn -0.7106311 0.3088278 -0.0500021 -0.1245795 -1.8483434 -0.1245795 -0.0500021 0.3088278 -0.7106311 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 23, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 08:41:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:41:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.550704444999998 5.550704444999998 5.550704444999998 b 5.550704444999998 -5.550704444999998 5.550704444999998 c 5.550704444999998 5.550704444999998 -5.550704444999998 Atomic positions (fractional): 1 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 2 Na 0.38624586786343 0.38624586786343 0.38624586786343 22.990 3 Na 0.61375413213657 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.61375413213657 22.990 5 Na 0.00000000000000 0.61375413213657 0.00000000000000 22.990 6 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 7 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 8 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 11 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 12 Sn 0.62871779044543 0.81729203659937 0.62871779044543 118.710 13 Sn 0.18857424615395 0.37128220955458 0.00000000000000 118.710 14 Sn 0.00000000000000 0.37128220955457 0.18857424615395 118.710 15 Sn 0.18270796340063 0.81142575384605 0.81142575384605 118.710 16 Sn 0.81142575384605 0.81142575384605 0.18270796340063 118.710 17 Sn 0.62871779044542 0.62871779044542 0.81729203659937 118.710 18 Sn 0.37128220955458 0.18857424615395 0.00000000000000 118.710 19 Sn 0.00000000000000 0.18857424615395 0.37128220955458 118.710 20 Sn 0.81729203659937 0.62871779044543 0.62871779044543 118.710 21 Sn 0.37128220955457 0.00000000000000 0.18857424615395 118.710 22 Sn 0.18857424615395 0.00000000000000 0.37128220955458 118.710 23 Sn 0.81142575384605 0.18270796340063 0.81142575384605 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.101408889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.101408889999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.101408889999997 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 2 Na 0.19312293393172 0.19312293393172 0.19312293393172 22.990 > 2 3 Na 0.19312293393172 0.80687706606828 0.80687706606828 22.990 > 3 4 Na 0.30687706606828 0.30687706606828 0.69312293393172 22.990 > 4 5 Na 0.80687706606828 0.19312293393172 0.80687706606828 22.990 > 5 6 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 6 7 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 7 8 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 8 9 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 9 10 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 10 11 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.69312293393172 0.69312293393172 0.69312293393172 22.990 > 2 13 Na 0.69312293393172 0.30687706606828 0.30687706606828 22.990 > 3 14 Na 0.80687706606828 0.80687706606828 0.19312293393172 22.990 > 4 15 Na 0.30687706606828 0.69312293393172 0.30687706606828 22.990 > 5 16 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 6 17 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 7 18 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 8 19 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 9 20 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 10 21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 21 22 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 21 23 Sn 0.90864601829969 0.72007177214574 0.90864601829969 118.710 > 23 24 Sn 0.09135398170031 0.90864601829969 0.27992822785426 118.710 > 24 25 Sn 0.77992822785426 0.40864601829969 0.59135398170031 118.710 > 25 26 Sn 0.72007177214574 0.09135398170031 0.09135398170031 118.710 > 26 27 Sn 0.09135398170031 0.09135398170031 0.72007177214574 118.710 > 27 28 Sn 0.40864601829969 0.40864601829969 0.22007177214574 118.710 > 28 29 Sn 0.90864601829969 0.09135398170031 0.27992822785426 118.710 > 29 30 Sn 0.27992822785426 0.09135398170031 0.90864601829969 118.710 > 30 31 Sn 0.72007177214574 0.90864601829969 0.90864601829969 118.710 > 31 32 Sn 0.40864601829969 0.77992822785426 0.59135398170031 118.710 > 32 33 Sn 0.09135398170031 0.27992822785426 0.90864601829969 118.710 > 33 34 Sn 0.09135398170031 0.72007177214574 0.09135398170031 118.710 > 34 35 Sn 0.40864601829969 0.22007177214574 0.40864601829969 118.710 > 23 36 Sn 0.59135398170031 0.40864601829969 0.77992822785426 118.710 > 24 37 Sn 0.27992822785426 0.90864601829969 0.09135398170031 118.710 > 25 38 Sn 0.22007177214574 0.59135398170031 0.59135398170031 118.710 > 26 39 Sn 0.59135398170031 0.59135398170031 0.22007177214574 118.710 > 27 40 Sn 0.90864601829969 0.90864601829969 0.72007177214574 118.710 > 28 41 Sn 0.40864601829969 0.59135398170031 0.77992822785426 118.710 > 29 42 Sn 0.77992822785426 0.59135398170031 0.40864601829969 118.710 > 30 43 Sn 0.22007177214574 0.40864601829969 0.40864601829969 118.710 > 31 44 Sn 0.90864601829969 0.27992822785426 0.09135398170031 118.710 > 32 45 Sn 0.59135398170031 0.77992822785426 0.40864601829969 118.710 > 33 46 Sn 0.59135398170031 0.22007177214574 0.59135398170031 118.710 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.8057868 0.0000000 0.0000000 0.0000000 14.8057868 0.0000000 0.0000000 0.0000000 14.8057868 -------------------------- Born effective charges -------------------------- 1 Na 1.2291584 0.0000000 -0.0000000 0.0000000 1.7117521 -0.3392847 -0.0000000 0.3392847 1.7117521 2 Na 1.0872377 0.6613181 0.6613181 0.6613181 1.0872377 0.6613181 0.6613181 0.6613181 1.0872377 3 Na 1.0872377 -0.6613181 -0.6613181 -0.6613181 1.0872377 0.6613181 -0.6613181 0.6613181 1.0872377 4 Na 1.0872377 0.6613181 -0.6613181 0.6613181 1.0872377 -0.6613181 -0.6613181 -0.6613181 1.0872377 5 Na 1.0872377 -0.6613181 0.6613181 -0.6613181 1.0872377 -0.6613181 0.6613181 -0.6613181 1.0872377 6 Na 1.2291584 0.0000000 -0.0000000 0.0000000 1.7117521 0.3392847 -0.0000000 -0.3392847 1.7117521 7 Na 1.7117521 0.0000000 -0.3392847 0.0000000 1.2291584 0.0000000 0.3392847 -0.0000000 1.7117521 8 Na 1.7117521 0.0000000 0.3392847 0.0000000 1.2291584 0.0000000 -0.3392847 -0.0000000 1.7117521 9 Na 1.7117521 0.3392847 -0.0000000 -0.3392847 1.7117521 0.0000000 -0.0000000 -0.0000000 1.2291584 10 Na 1.7117521 -0.3392847 -0.0000000 0.3392847 1.7117521 0.0000000 -0.0000000 -0.0000000 1.2291584 11 Ca -0.5758535 0.0000000 -0.0000000 0.0000000 -0.5758535 0.0000000 -0.0000000 -0.0000000 -0.5758535 12 Sn -0.7106311 -0.3088278 -0.0500021 0.1245795 -1.8483434 0.1245795 -0.0500021 -0.3088278 -0.7106311 13 Sn -0.7106311 0.0500021 -0.3088278 0.0500021 -0.7106311 0.3088278 0.1245795 -0.1245795 -1.8483434 14 Sn -1.8483434 -0.1245795 0.1245795 0.3088278 -0.7106311 0.0500021 -0.3088278 0.0500021 -0.7106311 15 Sn -1.8483434 -0.1245795 -0.1245795 0.3088278 -0.7106311 -0.0500021 0.3088278 -0.0500021 -0.7106311 16 Sn -0.7106311 -0.0500021 0.3088278 -0.0500021 -0.7106311 0.3088278 -0.1245795 -0.1245795 -1.8483434 17 Sn -0.7106311 -0.0500021 -0.3088278 -0.0500021 -0.7106311 -0.3088278 0.1245795 0.1245795 -1.8483434 18 Sn -0.7106311 0.0500021 0.3088278 0.0500021 -0.7106311 -0.3088278 -0.1245795 0.1245795 -1.8483434 19 Sn -1.8483434 0.1245795 -0.1245795 -0.3088278 -0.7106311 0.0500021 0.3088278 0.0500021 -0.7106311 20 Sn -1.8483434 0.1245795 0.1245795 -0.3088278 -0.7106311 -0.0500021 -0.3088278 -0.0500021 -0.7106311 21 Sn -0.7106311 0.3088278 0.0500021 -0.1245795 -1.8483434 0.1245795 0.0500021 -0.3088278 -0.7106311 22 Sn -0.7106311 -0.3088278 0.0500021 0.1245795 -1.8483434 -0.1245795 0.0500021 0.3088278 -0.7106311 23 Sn -0.7106311 0.3088278 -0.0500021 -0.1245795 -1.8483434 -0.1245795 -0.0500021 0.3088278 -0.7106311 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (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: 0.47, Number of G-points: 321, Lambda: 0.19 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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 0.722 ( 0.000 -0.000 0.000) 0.000 0.722 ( -0.000 -0.000 0.000) 0.000 0.722 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.382 ( -0.000 -0.000 0.000) 0.000 1.437 ( -0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.880 ( -0.000 -0.000 0.000) 0.000 1.880 ( 0.000 -0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.642 ( -0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 -0.000 0.000) 0.000 2.985 ( 0.000 -0.000 0.000) 0.000 3.235 ( -0.000 0.000 0.000) 0.000 3.235 ( -0.000 -0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.305 ( -0.000 -0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 -0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.437 ( -0.000 -0.000 0.000) 0.000 3.437 ( -0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 -0.000 0.000) 0.000 3.918 ( 0.000 -0.000 0.000) 0.000 4.107 ( 0.000 -0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.107 ( -0.000 -0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.159 ( -0.000 -0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.166 ( -0.000 -0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 -0.000 0.000) 0.000 4.291 ( 0.000 -0.000 0.000) 0.000 4.319 ( -0.000 -0.000 0.000) 0.000 4.383 ( -0.000 0.000 0.000) 0.000 4.383 ( -0.000 0.000 0.000) 0.000 4.383 ( -0.000 -0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.609 ( -0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.612 ( -0.000 -0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 5.255 ( -0.000 0.000 0.000) 0.000 5.372 ( 0.000 -0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.372 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 6.824 6.824) 9.651 0.374 ( 0.000 11.296 11.296) 15.974 0.654 ( 0.000 20.236 20.236) 28.618 0.709 ( -0.000 -1.002 -1.002) 1.417 0.723 ( 0.000 0.157 0.157) 0.222 0.772 ( 0.000 1.905 1.905) 2.694 0.938 ( -0.000 -4.309 -4.309) 6.093 0.963 ( -0.000 -3.515 -3.515) 4.971 0.999 ( 0.000 0.159 0.159) 0.224 1.415 ( 0.000 0.263 0.263) 0.372 1.458 ( 0.000 0.967 0.967) 1.368 1.469 ( 0.000 2.593 2.593) 3.668 1.831 ( -0.000 -3.111 -3.111) 4.399 1.870 ( -0.000 -0.723 -0.723) 1.022 1.913 ( 0.000 1.802 1.802) 2.548 2.407 ( -0.000 -2.951 -2.951) 4.173 2.424 ( -0.000 -4.192 -4.192) 5.928 2.492 ( 0.000 0.786 0.786) 1.112 2.519 ( -0.000 -2.967 -2.967) 4.196 2.564 ( -0.000 -0.669 -0.669) 0.946 2.584 ( 0.000 0.583 0.583) 0.824 2.614 ( -0.000 -0.518 -0.518) 0.733 2.641 ( 0.000 0.782 0.782) 1.105 2.722 ( 0.000 3.264 3.264) 4.616 2.731 ( 0.000 3.140 3.140) 4.441 2.758 ( 0.000 3.540 3.540) 5.006 2.970 ( -0.000 -0.674 -0.674) 0.954 2.989 ( 0.000 0.167 0.167) 0.236 3.078 ( -0.000 -2.402 -2.402) 3.396 3.217 ( -0.000 -1.465 -1.465) 2.071 3.228 ( -0.000 -0.742 -0.742) 1.050 3.246 ( -0.000 -1.360 -1.360) 1.923 3.252 ( 0.000 0.922 0.922) 1.304 3.306 ( 0.000 0.402 0.402) 0.569 3.336 ( 0.000 2.075 2.075) 2.934 3.439 ( -0.000 -0.407 -0.407) 0.575 3.448 ( 0.000 3.975 3.975) 5.622 3.455 ( 0.000 1.168 1.168) 1.651 3.537 ( 0.000 6.058 6.058) 8.567 3.861 ( -0.000 -3.223 -3.223) 4.558 3.886 ( -0.000 -2.204 -2.204) 3.116 3.920 ( -0.000 -0.017 -0.017) 0.023 4.008 ( -0.000 -4.773 -4.773) 6.751 4.016 ( -0.000 -4.003 -4.003) 5.662 4.093 ( -0.000 -3.143 -3.143) 4.445 4.111 ( -0.000 -1.435 -1.435) 2.029 4.119 ( -0.000 -2.378 -2.378) 3.363 4.160 ( -0.000 -0.615 -0.615) 0.869 4.178 ( -0.000 -0.122 -0.122) 0.173 4.209 ( 0.000 0.770 0.770) 1.089 4.290 ( -0.000 -2.417 -2.417) 3.418 4.294 ( -0.000 -0.688 -0.688) 0.973 4.331 ( -0.000 -0.188 -0.188) 0.265 4.340 ( 0.000 2.402 2.402) 3.397 4.422 ( 0.000 1.847 1.847) 2.612 4.440 ( 0.000 3.390 3.390) 4.794 4.460 ( 0.000 2.896 2.896) 4.096 4.569 ( -0.000 -0.911 -0.911) 1.288 4.594 ( -0.000 -1.045 -1.045) 1.477 4.619 ( 0.000 0.277 0.277) 0.391 4.631 ( 0.000 0.020 0.020) 0.028 4.800 ( -0.000 -1.900 -1.900) 2.687 4.923 ( 0.000 0.430 0.430) 0.607 4.941 ( 0.000 1.901 1.901) 2.688 5.030 ( 0.000 1.366 1.366) 1.932 5.240 ( -0.000 -0.906 -0.906) 1.281 5.357 ( -0.000 -1.103 -1.103) 1.560 5.363 ( -0.000 -0.528 -0.528) 0.746 5.375 ( 0.000 0.184 0.184) 0.260 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 5.695 5.695) 8.054 0.587 ( 0.000 1.097 1.097) 1.551 0.654 ( -0.000 -2.799 -2.799) 3.958 0.729 ( 0.000 0.066 0.066) 0.093 0.825 ( -0.000 -2.880 -2.880) 4.073 0.826 ( 0.000 4.363 4.363) 6.171 0.887 ( -0.000 -0.593 -0.593) 0.838 1.091 ( 0.000 6.770 6.770) 9.574 1.186 ( 0.000 11.644 11.644) 16.467 1.400 ( -0.000 -0.962 -0.962) 1.361 1.469 ( -0.000 -0.481 -0.481) 0.680 1.535 ( 0.000 1.352 1.352) 1.912 1.722 ( -0.000 -3.392 -3.392) 4.796 1.831 ( -0.000 -1.966 -1.966) 2.781 1.972 ( 0.000 2.063 2.063) 2.918 2.286 ( -0.000 -4.489 -4.489) 6.348 2.379 ( 0.000 1.944 1.944) 2.750 2.446 ( -0.000 -1.752 -1.752) 2.478 2.513 ( 0.000 0.457 0.457) 0.646 2.552 ( 0.000 0.035 0.035) 0.049 2.587 ( -0.000 -0.509 -0.509) 0.720 2.645 ( 0.000 2.104 2.104) 2.975 2.666 ( 0.000 0.578 0.578) 0.817 2.763 ( -0.000 -1.204 -1.204) 1.703 2.815 ( 0.000 2.427 2.427) 3.432 2.825 ( 0.000 0.951 0.951) 1.345 2.970 ( 0.000 0.806 0.806) 1.139 2.978 ( -0.000 -1.161 -1.161) 1.642 3.043 ( 0.000 0.633 0.633) 0.896 3.159 ( -0.000 -2.019 -2.019) 2.855 3.183 ( -0.000 -1.961 -1.961) 2.774 3.222 ( -0.000 -0.460 -0.460) 0.651 3.270 ( 0.000 0.534 0.534) 0.755 3.336 ( 0.000 0.839 0.839) 1.186 3.360 ( -0.000 -4.636 -4.636) 6.556 3.426 ( 0.000 3.676 3.676) 5.198 3.507 ( 0.000 2.488 2.488) 3.518 3.578 ( 0.000 3.805 3.805) 5.381 3.652 ( -0.000 -0.425 -0.425) 0.600 3.794 ( -0.000 -0.701 -0.701) 0.991 3.827 ( 0.000 0.308 0.308) 0.435 3.869 ( -0.000 -3.299 -3.299) 4.666 3.927 ( -0.000 -0.402 -0.402) 0.569 3.947 ( -0.000 -0.408 -0.408) 0.576 4.008 ( -0.000 -2.703 -2.703) 3.823 4.046 ( -0.000 -1.565 -1.565) 2.213 4.083 ( -0.000 -0.665 -0.665) 0.941 4.144 ( -0.000 -0.758 -0.758) 1.072 4.159 ( -0.000 -0.922 -0.922) 1.304 4.208 ( -0.000 -0.901 -0.901) 1.275 4.211 ( -0.000 -2.583 -2.583) 3.653 4.267 ( -0.000 -0.675 -0.675) 0.954 4.346 ( 0.000 2.173 2.173) 3.073 4.396 ( 0.000 1.126 1.126) 1.592 4.441 ( -0.000 -0.539 -0.539) 0.763 4.515 ( 0.000 0.211 0.211) 0.299 4.530 ( 0.000 1.099 1.099) 1.554 4.553 ( -0.000 -0.400 -0.400) 0.566 4.578 ( 0.000 1.203 1.203) 1.701 4.619 ( -0.000 -0.234 -0.234) 0.331 4.622 ( -0.000 -0.388 -0.388) 0.548 4.743 ( -0.000 -1.459 -1.459) 2.064 4.935 ( 0.000 0.320 0.320) 0.453 5.008 ( 0.000 1.815 1.815) 2.566 5.085 ( 0.000 2.484 2.484) 3.513 5.207 ( -0.000 -1.160 -1.160) 1.641 5.307 ( -0.000 -2.102 -2.102) 2.973 5.347 ( -0.000 -0.439 -0.439) 0.621 5.382 ( 0.000 0.206 0.206) 0.291 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 0.000 0.000) 0.000 0.571 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 2.016 ( -0.000 -0.000 -0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.558 ( -0.000 -0.000 -0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.614 ( -0.000 -0.000 -0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.431 ( -0.000 -0.000 -0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.612 ( -0.000 -0.000 -0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.385 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 1.202 1.202 10.625) 10.760 0.498 ( 0.871 0.871 7.219) 7.323 0.676 ( -2.861 -2.861 2.037) 4.530 0.727 ( -0.130 -0.130 -1.391) 1.403 0.769 ( -1.367 -1.367 0.431) 1.980 0.865 ( -1.313 -1.313 -1.573) 2.434 0.929 ( 2.421 2.421 -2.875) 4.471 1.029 ( 2.250 2.250 4.480) 5.496 1.059 ( 10.283 10.283 13.558) 19.882 1.419 ( 1.261 1.261 -1.608) 2.402 1.455 ( -0.876 -0.876 1.267) 1.773 1.541 ( -2.667 -2.667 6.730) 7.714 1.756 ( -2.875 -2.875 -1.855) 4.469 1.876 ( 1.565 1.565 -1.963) 2.958 1.937 ( 0.868 0.868 1.860) 2.228 2.318 ( -2.226 -2.226 -3.327) 4.581 2.338 ( -4.278 -4.278 -2.881) 6.701 2.477 ( 1.643 1.643 -2.961) 3.764 2.518 ( -1.696 -1.696 -0.615) 2.476 2.528 ( 0.487 0.487 -1.027) 1.236 2.598 ( 1.238 1.238 2.275) 2.871 2.638 ( 2.673 2.673 -0.012) 3.780 2.691 ( 0.401 0.401 1.322) 1.439 2.715 ( -0.492 -0.492 1.631) 1.773 2.815 ( 2.037 2.037 0.761) 2.980 2.822 ( 1.862 1.862 2.573) 3.682 2.965 ( 0.755 0.755 -1.386) 1.750 2.994 ( 0.389 0.389 1.055) 1.190 3.037 ( -0.056 -0.056 -1.629) 1.631 3.178 ( -0.548 -0.548 -3.195) 3.288 3.192 ( 0.513 0.513 -3.437) 3.513 3.236 ( -1.291 -1.291 0.146) 1.832 3.265 ( -0.299 -0.299 0.880) 0.977 3.338 ( -1.640 -1.640 2.949) 3.752 3.344 ( -1.421 -1.421 1.198) 2.340 3.436 ( 0.096 0.096 -0.702) 0.715 3.470 ( 0.237 0.237 1.253) 1.297 3.554 ( 3.379 3.379 5.490) 7.278 3.646 ( 0.943 0.943 3.469) 3.717 3.799 ( -1.063 -1.063 -1.380) 2.040 3.833 ( -0.574 -0.574 -1.490) 1.697 3.869 ( -3.690 -3.690 -1.660) 5.477 3.960 ( 0.023 0.023 -2.780) 2.781 3.963 ( 0.481 0.481 -1.955) 2.069 4.023 ( -1.886 -1.886 -4.096) 4.887 4.075 ( -0.230 -0.230 -2.050) 2.076 4.087 ( -0.538 -0.538 -2.082) 2.216 4.132 ( 0.344 0.344 -2.138) 2.193 4.180 ( 1.291 1.291 -1.865) 2.610 4.200 ( 1.302 1.302 -0.611) 1.940 4.268 ( -0.974 -0.974 -2.680) 3.013 4.275 ( 0.022 0.022 -1.990) 1.990 4.328 ( -2.146 -2.146 2.272) 3.791 4.360 ( -1.481 -1.481 4.071) 4.578 4.461 ( 1.054 1.054 -1.033) 1.813 4.492 ( 1.664 1.664 1.753) 2.935 4.509 ( 1.499 1.499 1.480) 2.586 4.543 ( -1.929 -1.929 -1.443) 3.086 4.572 ( -0.525 -0.525 1.306) 1.503 4.625 ( 0.070 0.070 -0.542) 0.551 4.633 ( 0.117 0.117 -0.001) 0.166 4.767 ( -0.442 -0.442 -1.682) 1.794 4.953 ( -0.031 -0.031 2.107) 2.107 4.963 ( 0.528 0.528 2.382) 2.497 5.070 ( 1.590 1.590 1.531) 2.721 5.217 ( -0.554 -0.554 -1.539) 1.727 5.327 ( -0.989 -0.989 -1.529) 2.072 5.353 ( 0.258 0.258 -1.425) 1.471 5.376 ( -0.087 -0.087 0.248) 0.277 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -0.990 -0.430 -0.407) 1.154 0.554 ( -1.452 -0.561 1.634) 2.257 0.649 ( -2.228 -3.397 2.243) 4.640 0.693 ( -0.488 -3.186 1.374) 3.504 0.847 ( 5.093 0.963 1.333) 5.352 0.894 ( 0.808 1.290 4.756) 4.994 0.938 ( 2.581 1.313 2.712) 3.967 1.130 ( -0.881 5.428 -1.869) 5.808 1.252 ( -5.325 2.825 -0.630) 6.061 1.415 ( -0.547 -2.410 2.813) 3.745 1.449 ( -2.536 -2.467 0.978) 3.670 1.576 ( -3.302 -4.890 5.902) 8.346 1.760 ( 6.691 0.830 3.511) 7.601 1.843 ( 4.354 -1.902 -1.376) 4.947 2.001 ( 0.705 2.887 1.673) 3.411 2.211 ( -2.170 -4.660 -2.147) 5.571 2.314 ( -7.390 2.647 0.370) 7.858 2.454 ( 0.357 1.351 -2.640) 2.987 2.498 ( -2.156 -1.117 0.785) 2.551 2.522 ( -2.031 -0.351 -0.056) 2.062 2.623 ( 3.729 0.534 -1.425) 4.027 2.680 ( 2.225 3.023 -0.516) 3.789 2.715 ( 3.999 0.737 1.996) 4.530 2.740 ( 1.727 -0.187 -0.044) 1.738 2.827 ( 0.336 1.036 -0.959) 1.451 2.851 ( -0.195 -0.558 0.203) 0.625 2.963 ( 2.102 1.362 -1.442) 2.890 3.008 ( 3.055 0.521 0.356) 3.119 3.056 ( 0.279 2.682 0.474) 2.738 3.111 ( 0.790 -0.079 -3.637) 3.723 3.168 ( 0.318 0.708 -2.608) 2.722 3.200 ( -1.498 -0.843 -0.552) 1.805 3.235 ( -2.323 0.179 -5.286) 5.776 3.300 ( -0.543 -2.503 1.288) 2.867 3.336 ( -3.152 -2.657 1.437) 4.366 3.482 ( -2.039 1.615 4.655) 5.332 3.522 ( -2.949 0.929 3.076) 4.361 3.606 ( -2.700 -5.054 -1.181) 5.850 3.663 ( 4.342 0.331 2.925) 5.246 3.800 ( -1.104 0.973 -1.045) 1.805 3.830 ( 1.640 0.100 0.542) 1.730 3.851 ( 1.588 1.025 1.026) 2.150 3.928 ( -1.235 -0.740 -0.749) 1.623 3.937 ( -0.819 -1.505 -1.085) 2.028 3.961 ( 0.116 1.807 -1.968) 2.674 4.042 ( 1.241 -0.100 -0.716) 1.436 4.059 ( -0.640 -0.651 -1.598) 1.841 4.131 ( 1.398 2.363 -0.544) 2.799 4.158 ( 1.850 0.853 -2.182) 2.985 4.184 ( 2.287 -1.026 -2.452) 3.506 4.220 ( 0.921 -2.175 1.018) 2.573 4.262 ( 0.111 -0.506 0.669) 0.846 4.354 ( -2.582 2.674 0.820) 3.806 4.405 ( -1.300 -0.066 2.158) 2.521 4.423 ( -1.709 -0.600 -2.419) 3.022 4.478 ( -0.966 -3.191 -1.254) 3.562 4.528 ( -0.925 1.786 -0.791) 2.162 4.537 ( -0.940 0.884 -0.329) 1.332 4.594 ( 1.174 0.995 0.556) 1.637 4.615 ( 0.916 -0.083 -0.724) 1.171 4.632 ( -0.036 -0.138 0.190) 0.238 4.750 ( 0.669 -1.171 0.903) 1.622 4.965 ( 1.345 -1.616 1.967) 2.879 5.023 ( -0.423 1.343 1.597) 2.130 5.111 ( -1.422 1.119 0.867) 2.006 5.187 ( -0.153 -0.382 -1.003) 1.085 5.287 ( 1.363 -0.974 -1.239) 2.084 5.336 ( -0.007 0.597 -1.274) 1.407 5.380 ( -0.311 0.151 0.051) 0.350 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.224 -0.224 0.224) 0.388 0.586 ( -2.950 -2.950 -0.104) 4.174 0.586 ( -0.914 -0.914 3.968) 4.174 0.756 ( -2.734 -2.734 2.734) 4.735 0.946 ( 1.916 1.916 -3.520) 4.442 0.946 ( 2.985 2.985 -1.381) 4.442 1.061 ( 3.123 3.123 -3.123) 5.408 1.080 ( -6.919 -6.919 -3.946) 10.550 1.080 ( 0.324 0.324 10.540) 10.550 1.436 ( -2.341 -2.341 2.296) 4.029 1.436 ( -2.311 -2.311 2.356) 4.029 1.600 ( -6.400 -6.400 6.400) 11.084 1.874 ( 1.579 1.579 -2.597) 3.425 1.874 ( 2.258 2.258 -1.240) 3.425 2.029 ( 1.402 1.402 -1.402) 2.429 2.211 ( -4.246 -4.246 -0.175) 6.007 2.211 ( -1.299 -1.299 5.719) 6.007 2.414 ( 1.826 1.826 -1.826) 3.163 2.493 ( -1.838 -1.838 0.896) 2.749 2.493 ( -1.210 -1.210 2.152) 2.749 2.663 ( 2.239 2.239 -4.641) 5.619 2.663 ( 3.841 3.841 -1.439) 5.619 2.795 ( 1.117 1.117 -1.117) 1.934 2.806 ( 0.469 0.469 -1.347) 1.501 2.806 ( 1.054 1.054 -0.176) 1.501 2.810 ( -0.278 -0.278 0.278) 0.481 2.989 ( 2.097 2.097 -2.097) 3.633 3.057 ( 1.164 1.164 -3.433) 3.807 3.057 ( 2.677 2.677 -0.408) 3.807 3.083 ( 1.962 1.962 -1.962) 3.398 3.145 ( 0.130 0.130 -0.299) 0.351 3.145 ( 0.243 0.243 -0.074) 0.351 3.161 ( 1.658 1.658 -1.658) 2.872 3.315 ( -2.642 -2.642 1.837) 4.164 3.315 ( -2.105 -2.105 2.911) 4.164 3.516 ( -3.182 -3.182 0.810) 4.573 3.516 ( -1.601 -1.601 3.973) 4.573 3.575 ( -5.114 -5.114 5.114) 8.858 3.777 ( 0.070 0.070 -0.070) 0.121 3.778 ( 1.335 1.335 -3.208) 3.723 3.778 ( 2.584 2.584 -0.711) 3.723 3.906 ( 1.408 1.408 -1.408) 2.439 3.916 ( -1.812 -1.812 1.812) 3.139 3.925 ( 0.570 0.570 -1.166) 1.418 3.925 ( 0.967 0.967 -0.372) 1.418 4.041 ( -0.214 -0.214 -0.084) 0.314 4.041 ( -0.015 -0.015 0.313) 0.314 4.155 ( 2.389 2.389 -2.476) 4.189 4.155 ( 2.447 2.447 -2.360) 4.189 4.166 ( -1.223 -1.223 1.223) 2.118 4.281 ( 0.478 0.478 -0.933) 1.152 4.281 ( 0.782 0.782 -0.327) 1.152 4.315 ( 0.377 0.377 -0.377) 0.654 4.379 ( -1.411 -1.411 -0.365) 2.029 4.379 ( -0.227 -0.227 2.003) 2.029 4.472 ( -1.347 -1.347 1.347) 2.334 4.519 ( -0.000 -0.000 -0.520) 0.520 4.519 ( 0.347 0.347 0.173) 0.520 4.614 ( -0.133 -0.133 0.133) 0.231 4.623 ( 0.397 0.397 -1.184) 1.310 4.623 ( 0.922 0.922 -0.135) 1.310 4.764 ( -0.679 -0.679 0.679) 1.176 4.996 ( -0.484 -0.484 0.484) 0.839 5.066 ( -1.983 -1.983 -1.644) 3.251 5.066 ( 0.435 0.435 3.192) 3.251 5.179 ( 0.114 0.114 -0.114) 0.198 5.308 ( 0.347 0.347 -2.156) 2.211 5.308 ( 1.553 1.553 0.256) 2.211 5.378 ( -0.112 -0.112 0.112) 0.194 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.042 0.042 0.042) 0.073 0.517 ( 0.042 0.042 0.042) 0.073 0.587 ( -2.378 -2.378 -2.378) 4.118 0.736 ( 2.006 2.006 2.006) 3.474 0.736 ( 2.006 2.006 2.006) 3.474 0.890 ( 2.958 2.958 2.958) 5.124 1.065 ( 2.585 2.585 2.585) 4.478 1.065 ( 2.585 2.585 2.585) 4.478 1.201 ( -2.354 -2.354 -2.354) 4.078 1.432 ( -1.161 -1.161 -1.161) 2.010 1.432 ( -1.161 -1.161 -1.161) 2.010 1.471 ( -0.857 -0.857 -0.857) 1.485 1.786 ( 5.314 5.314 5.314) 9.204 1.942 ( 1.381 1.381 1.381) 2.393 1.942 ( 1.381 1.381 1.381) 2.393 2.230 ( -3.152 -3.152 -3.152) 5.460 2.230 ( -3.152 -3.152 -3.152) 5.460 2.460 ( -1.056 -1.056 -1.056) 1.829 2.496 ( -1.417 -1.417 -1.417) 2.453 2.496 ( -1.417 -1.417 -1.417) 2.453 2.667 ( 2.696 2.696 2.696) 4.670 2.721 ( 1.709 1.709 1.709) 2.961 2.721 ( 1.709 1.709 1.709) 2.961 2.741 ( 2.484 2.484 2.484) 4.303 2.847 ( -0.129 -0.129 -0.129) 0.223 2.847 ( -0.129 -0.129 -0.129) 0.223 3.025 ( 0.105 0.105 0.105) 0.183 3.032 ( 2.306 2.306 2.306) 3.994 3.032 ( 2.306 2.306 2.306) 3.994 3.165 ( -1.080 -1.080 -1.080) 1.870 3.165 ( -1.080 -1.080 -1.080) 1.870 3.211 ( -1.143 -1.143 -1.143) 1.979 3.246 ( -0.857 -0.857 -0.857) 1.485 3.286 ( -2.182 -2.182 -2.182) 3.779 3.286 ( -2.182 -2.182 -2.182) 3.779 3.444 ( -0.193 -0.193 -0.193) 0.334 3.444 ( -0.193 -0.193 -0.193) 0.334 3.592 ( -3.464 -3.464 -3.464) 6.000 3.678 ( 4.201 4.201 4.201) 7.276 3.818 ( 0.239 0.239 0.239) 0.414 3.818 ( 0.239 0.239 0.239) 0.414 3.845 ( 2.964 2.964 2.964) 5.134 3.937 ( -3.056 -3.056 -3.056) 5.294 3.968 ( -0.124 -0.124 -0.124) 0.214 3.968 ( -0.124 -0.124 -0.124) 0.214 4.062 ( -1.108 -1.108 -1.108) 1.920 4.062 ( -1.108 -1.108 -1.108) 1.920 4.127 ( -0.412 -0.412 -0.412) 0.714 4.210 ( 0.233 0.233 0.233) 0.404 4.210 ( 0.233 0.233 0.233) 0.404 4.248 ( -0.526 -0.526 -0.526) 0.911 4.304 ( 0.415 0.415 0.415) 0.719 4.304 ( 0.415 0.415 0.415) 0.719 4.320 ( 0.795 0.795 0.795) 1.378 4.463 ( -1.726 -1.726 -1.726) 2.989 4.463 ( -1.726 -1.726 -1.726) 2.989 4.529 ( -0.031 -0.031 -0.031) 0.054 4.546 ( 0.106 0.106 0.106) 0.184 4.546 ( 0.106 0.106 0.106) 0.184 4.633 ( 0.095 0.095 0.095) 0.165 4.633 ( 0.095 0.095 0.095) 0.165 4.773 ( 0.515 0.515 0.515) 0.892 4.977 ( 1.053 1.053 1.053) 1.823 4.977 ( 1.053 1.053 1.053) 1.823 5.098 ( -0.110 -0.110 -0.110) 0.191 5.195 ( -0.737 -0.737 -0.737) 1.277 5.308 ( -0.080 -0.080 -0.080) 0.138 5.362 ( -0.242 -0.242 -0.242) 0.418 5.362 ( -0.242 -0.242 -0.242) 0.418 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -2.514 -0.000 -0.000) 2.514 0.491 ( -0.584 -0.000 -0.000) 0.584 0.559 ( -6.341 -0.000 -0.000) 6.341 0.738 ( 9.210 -0.000 -0.000) 9.210 0.904 ( -1.032 -0.000 -0.000) 1.032 0.998 ( 10.034 -0.000 -0.000) 10.034 1.011 ( 5.260 0.000 0.000) 5.260 1.065 ( -10.674 -0.000 -0.000) 10.674 1.174 ( -5.678 -0.000 -0.000) 5.678 1.393 ( 0.439 -0.000 -0.000) 0.439 1.404 ( -1.468 -0.000 -0.000) 1.468 1.468 ( -5.248 -0.000 -0.000) 5.248 1.918 ( 7.541 0.000 0.000) 7.541 1.918 ( 8.503 -0.000 -0.000) 8.503 2.042 ( -0.029 0.000 0.000) 0.029 2.116 ( -3.005 -0.000 -0.000) 3.005 2.201 ( -9.300 -0.000 -0.000) 9.300 2.453 ( -0.850 -0.000 -0.000) 0.850 2.454 ( -1.374 -0.000 -0.000) 1.374 2.467 ( -2.688 -0.000 -0.000) 2.688 2.711 ( 4.664 -0.000 -0.000) 4.664 2.751 ( 2.067 -0.000 -0.000) 2.067 2.768 ( 2.016 -0.000 -0.000) 2.016 2.795 ( 4.113 -0.000 -0.000) 4.113 2.830 ( -1.147 -0.000 -0.000) 1.147 2.833 ( -0.186 -0.000 -0.000) 0.186 3.027 ( 5.182 -0.000 -0.000) 5.182 3.079 ( 4.821 -0.000 -0.000) 4.821 3.100 ( 2.425 -0.000 -0.000) 2.425 3.140 ( 0.046 -0.000 -0.000) 0.046 3.141 ( -0.061 -0.000 -0.000) 0.061 3.187 ( -2.591 -0.000 -0.000) 2.591 3.191 ( -2.741 -0.000 -0.000) 2.741 3.240 ( -4.948 -0.000 -0.000) 4.948 3.247 ( -4.071 -0.000 -0.000) 4.071 3.457 ( -2.549 -0.000 -0.000) 2.549 3.482 ( -2.875 -0.000 -0.000) 2.875 3.494 ( -2.502 0.000 0.000) 2.502 3.751 ( 5.972 -0.000 -0.000) 5.972 3.832 ( 0.629 -0.000 -0.000) 0.629 3.851 ( -0.065 -0.000 -0.000) 0.065 3.862 ( -2.048 -0.000 -0.000) 2.048 3.916 ( 4.198 0.000 0.000) 4.198 3.937 ( 0.829 -0.000 -0.000) 0.829 3.975 ( -0.769 -0.000 -0.000) 0.769 4.030 ( -1.221 -0.000 -0.000) 1.221 4.037 ( -1.428 -0.000 -0.000) 1.428 4.122 ( -3.671 -0.000 -0.000) 3.671 4.204 ( 2.456 -0.000 -0.000) 2.456 4.237 ( 5.084 -0.000 -0.000) 5.084 4.239 ( -0.483 -0.000 -0.000) 0.483 4.268 ( 5.653 0.000 0.000) 5.653 4.347 ( -4.459 -0.000 -0.000) 4.459 4.379 ( -1.475 -0.000 -0.000) 1.475 4.397 ( -1.085 0.000 0.000) 1.085 4.424 ( -1.187 -0.000 -0.000) 1.187 4.526 ( -0.867 -0.000 -0.000) 0.867 4.533 ( -0.523 -0.000 -0.000) 0.523 4.565 ( -2.589 -0.000 -0.000) 2.589 4.630 ( 0.852 -0.000 -0.000) 0.852 4.637 ( 0.129 -0.000 -0.000) 0.129 4.782 ( 2.501 -0.000 -0.000) 2.501 4.982 ( 2.497 -0.000 -0.000) 2.497 5.029 ( -0.515 -0.000 -0.000) 0.515 5.073 ( -3.367 -0.000 -0.000) 3.367 5.184 ( 0.152 -0.000 -0.000) 0.152 5.314 ( 2.232 -0.000 -0.000) 2.232 5.343 ( 0.113 -0.000 -0.000) 0.113 5.367 ( -1.220 -0.000 -0.000) 1.220 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 10.311 0.000 0.000) 10.311 0.484 ( 10.311 0.000 0.000) 10.311 0.728 ( 3.083 0.000 0.000) 3.083 0.728 ( 3.083 0.000 0.000) 3.083 0.781 ( 21.952 0.000 0.000) 21.952 0.791 ( -2.142 -0.000 -0.000) 2.142 0.926 ( -3.675 -0.000 -0.000) 3.675 0.926 ( -3.675 -0.000 -0.000) 3.675 0.959 ( 2.653 0.000 0.000) 2.653 1.394 ( 0.536 0.000 0.000) 0.536 1.475 ( 3.672 0.000 0.000) 3.672 1.592 ( 8.928 0.000 0.000) 8.928 1.845 ( -2.032 -0.000 -0.000) 2.032 1.845 ( -2.032 -0.000 -0.000) 2.032 1.895 ( 0.755 0.000 0.000) 0.755 2.361 ( -4.133 -0.000 -0.000) 4.133 2.440 ( -2.197 -0.000 -0.000) 2.197 2.440 ( -2.197 -0.000 -0.000) 2.197 2.475 ( -5.876 -0.000 -0.000) 5.876 2.537 ( -3.330 -0.000 -0.000) 3.330 2.588 ( 2.391 0.000 0.000) 2.391 2.588 ( 2.391 0.000 0.000) 2.391 2.732 ( 0.204 0.000 0.000) 0.204 2.732 ( 0.204 0.000 0.000) 0.204 2.738 ( 2.799 0.000 0.000) 2.799 2.780 ( 5.378 0.000 0.000) 5.378 2.992 ( 0.073 0.000 0.000) 0.073 2.992 ( 0.073 0.000 0.000) 0.073 3.012 ( -5.246 -0.000 -0.000) 5.246 3.180 ( -4.447 -0.000 -0.000) 4.447 3.195 ( -2.227 -0.000 -0.000) 2.227 3.258 ( 0.638 0.000 0.000) 0.638 3.258 ( 0.638 0.000 0.000) 0.638 3.371 ( 4.777 0.000 0.000) 4.777 3.371 ( 4.777 0.000 0.000) 4.777 3.427 ( -1.780 -0.000 -0.000) 1.780 3.457 ( 0.207 0.000 0.000) 0.207 3.505 ( 6.608 0.000 0.000) 6.608 3.614 ( 8.713 0.000 0.000) 8.713 3.846 ( -3.378 -0.000 -0.000) 3.378 3.846 ( -3.378 -0.000 -0.000) 3.378 3.880 ( -3.048 -0.000 -0.000) 3.048 3.967 ( -6.845 -0.000 -0.000) 6.845 4.026 ( -2.513 -0.000 -0.000) 2.513 4.026 ( -2.513 -0.000 -0.000) 2.513 4.075 ( -4.993 -0.000 -0.000) 4.993 4.113 ( -2.785 -0.000 -0.000) 2.785 4.113 ( -2.785 -0.000 -0.000) 2.785 4.152 ( -0.708 -0.000 -0.000) 0.708 4.166 ( -0.170 -0.000 -0.000) 0.170 4.284 ( -2.522 -0.000 -0.000) 2.522 4.284 ( -2.522 -0.000 -0.000) 2.522 4.381 ( 1.534 0.000 0.000) 1.534 4.394 ( 2.725 0.000 0.000) 2.725 4.446 ( 3.498 0.000 0.000) 3.498 4.446 ( 3.498 0.000 0.000) 3.498 4.449 ( 0.949 0.000 0.000) 0.949 4.584 ( -1.632 -0.000 -0.000) 1.632 4.584 ( -1.632 -0.000 -0.000) 1.632 4.623 ( -0.678 -0.000 -0.000) 0.678 4.626 ( 0.558 0.000 0.000) 0.558 4.787 ( -0.719 -0.000 -0.000) 0.719 4.953 ( 2.277 0.000 0.000) 2.277 4.953 ( 2.277 0.000 0.000) 2.277 5.039 ( 2.244 0.000 0.000) 2.244 5.226 ( -1.839 -0.000 -0.000) 1.839 5.349 ( -1.486 -0.000 -0.000) 1.486 5.349 ( -1.486 -0.000 -0.000) 1.486 5.371 ( -0.273 -0.000 -0.000) 0.273 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 1.938 2.160 -0.000) 2.902 0.559 ( -1.468 -1.318 -0.000) 1.973 0.711 ( -4.484 0.192 -0.000) 4.488 0.767 ( 9.570 6.922 0.000) 11.811 0.821 ( 3.177 0.308 0.000) 3.192 0.870 ( 1.397 1.546 -0.000) 2.084 0.926 ( 6.695 -0.312 0.000) 6.702 1.046 ( 0.149 -4.521 0.000) 4.524 1.154 ( 7.808 -9.807 0.000) 12.536 1.442 ( 6.066 0.821 0.000) 6.121 1.541 ( 7.870 3.592 0.000) 8.652 1.680 ( 7.699 4.588 0.000) 8.963 1.761 ( -1.087 5.338 -0.000) 5.447 1.831 ( -0.168 -0.075 -0.000) 0.184 1.945 ( 0.553 -3.580 0.000) 3.622 2.294 ( -2.675 2.972 -0.000) 3.998 2.347 ( -1.735 0.054 -0.000) 1.736 2.417 ( -2.332 0.089 -0.000) 2.333 2.482 ( -0.959 -4.344 0.000) 4.449 2.509 ( -3.200 -2.386 -0.000) 3.992 2.624 ( 1.972 1.049 0.000) 2.234 2.639 ( 2.293 -1.381 0.000) 2.677 2.679 ( -0.658 2.184 -0.000) 2.281 2.730 ( -2.113 -1.801 -0.000) 2.776 2.796 ( 0.539 -1.622 0.000) 1.709 2.851 ( 2.347 -0.138 0.000) 2.351 2.932 ( -2.217 -0.344 -0.000) 2.244 2.981 ( -1.284 0.061 -0.000) 1.286 3.013 ( -1.443 -2.812 0.000) 3.161 3.118 ( -3.430 0.923 -0.000) 3.552 3.145 ( -3.978 -0.557 -0.000) 4.017 3.234 ( -2.962 1.113 -0.000) 3.164 3.250 ( -3.353 -0.486 -0.000) 3.388 3.341 ( -2.230 2.929 -0.000) 3.682 3.404 ( -0.192 2.831 -0.000) 2.838 3.476 ( 7.395 -0.990 0.000) 7.461 3.503 ( 3.719 -3.057 0.000) 4.814 3.616 ( 5.872 -1.077 0.000) 5.970 3.696 ( 1.756 4.148 -0.000) 4.504 3.802 ( -0.367 0.491 -0.000) 0.613 3.813 ( 0.598 -0.623 0.000) 0.864 3.865 ( -1.486 -1.541 0.000) 2.141 3.917 ( -1.129 -1.385 0.000) 1.787 3.949 ( -1.836 2.346 -0.000) 2.979 3.977 ( -1.000 1.424 -0.000) 1.740 4.028 ( -2.473 0.374 -0.000) 2.501 4.070 ( -2.055 0.548 -0.000) 2.127 4.087 ( -2.413 -2.015 -0.000) 3.143 4.138 ( -1.767 0.148 -0.000) 1.774 4.178 ( -1.696 -0.495 -0.000) 1.767 4.231 ( -1.324 0.576 -0.000) 1.444 4.251 ( -1.545 -1.262 -0.000) 1.995 4.376 ( 0.774 1.774 -0.000) 1.936 4.426 ( 1.211 1.008 0.000) 1.575 4.436 ( -0.278 -0.448 0.000) 0.527 4.500 ( -0.567 -0.276 -0.000) 0.631 4.510 ( 1.001 -1.975 0.000) 2.214 4.546 ( -1.412 0.364 -0.000) 1.459 4.554 ( -1.485 -0.478 -0.000) 1.560 4.597 ( -2.500 -0.902 -0.000) 2.657 4.629 ( -0.570 -0.213 -0.000) 0.609 4.790 ( 3.487 2.623 0.000) 4.363 4.980 ( 2.867 1.453 0.000) 3.214 5.005 ( 1.934 -1.514 0.000) 2.456 5.092 ( 2.779 -1.614 0.000) 3.214 5.192 ( -2.032 0.192 -0.000) 2.041 5.306 ( -2.093 1.892 -0.000) 2.821 5.328 ( -1.621 -0.582 -0.000) 1.722 5.372 ( -0.633 -0.820 0.000) 1.036 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -0.075 -0.075 -0.000) 0.106 0.545 ( -1.389 -1.389 -0.000) 1.964 0.677 ( -3.240 -3.240 -0.000) 4.581 0.790 ( 11.215 11.215 -0.000) 15.860 0.821 ( 2.421 2.421 -0.000) 3.424 0.893 ( 0.911 0.911 -0.000) 1.288 1.017 ( 4.092 4.092 -0.000) 5.787 1.070 ( -5.741 -5.741 -0.000) 8.119 1.273 ( -2.790 -2.790 -0.000) 3.946 1.507 ( 4.363 4.363 -0.000) 6.171 1.556 ( 7.760 7.760 -0.000) 10.974 1.698 ( 4.028 4.028 -0.000) 5.697 1.736 ( 5.917 5.917 0.000) 8.367 1.812 ( 1.854 1.854 -0.000) 2.622 1.987 ( -1.748 -1.748 -0.000) 2.473 2.226 ( 1.648 1.648 -0.000) 2.331 2.394 ( -0.900 -0.900 -0.000) 1.273 2.413 ( -3.426 -3.426 -0.000) 4.845 2.456 ( -4.073 -4.073 -0.000) 5.760 2.533 ( -2.557 -2.557 -0.000) 3.617 2.605 ( 2.742 2.742 -0.000) 3.878 2.676 ( -1.146 -1.146 -0.000) 1.620 2.678 ( 0.272 0.272 -0.000) 0.384 2.714 ( 2.212 2.212 -0.000) 3.128 2.813 ( -1.246 -1.246 -0.000) 1.763 2.855 ( -0.518 -0.518 -0.000) 0.733 2.927 ( -1.155 -1.155 -0.000) 1.633 2.975 ( -1.348 -1.348 -0.000) 1.907 3.051 ( -1.159 -1.159 -0.000) 1.639 3.053 ( -2.626 -2.626 -0.000) 3.713 3.109 ( -2.966 -2.966 -0.000) 4.195 3.172 ( -3.566 -3.566 -0.000) 5.043 3.224 ( -0.946 -0.946 -0.000) 1.338 3.313 ( 0.290 0.290 -0.000) 0.410 3.371 ( -0.091 -0.091 -0.000) 0.129 3.578 ( 0.675 0.675 -0.000) 0.955 3.590 ( 3.082 3.082 -0.000) 4.359 3.614 ( 3.393 3.393 -0.000) 4.799 3.671 ( 3.168 3.168 -0.000) 4.480 3.784 ( -1.196 -1.196 -0.000) 1.691 3.824 ( -0.360 -0.360 -0.000) 0.510 3.863 ( 1.898 1.898 -0.000) 2.684 3.926 ( -1.557 -1.557 -0.000) 2.202 3.946 ( -0.581 -0.581 -0.000) 0.821 3.958 ( 1.892 1.892 -0.000) 2.676 4.021 ( -0.661 -0.661 -0.000) 0.934 4.040 ( -0.407 -0.407 -0.000) 0.576 4.092 ( -1.824 -1.824 -0.000) 2.580 4.102 ( -1.282 -1.282 -0.000) 1.813 4.143 ( -1.096 -1.096 -0.000) 1.550 4.231 ( 0.553 0.553 -0.000) 0.782 4.276 ( 0.290 0.290 -0.000) 0.409 4.354 ( -3.275 -3.275 -0.000) 4.631 4.402 ( 0.405 0.405 0.000) 0.573 4.461 ( 0.172 0.172 0.000) 0.244 4.476 ( 0.932 0.932 -0.000) 1.319 4.523 ( -1.474 -1.474 -0.000) 2.084 4.535 ( -0.933 -0.933 -0.000) 1.320 4.559 ( -1.087 -1.087 -0.000) 1.537 4.589 ( -0.855 -0.855 -0.000) 1.209 4.624 ( -1.149 -1.149 -0.000) 1.625 4.799 ( 3.940 3.940 -0.000) 5.572 4.992 ( 2.656 2.656 -0.000) 3.756 5.032 ( 0.205 0.205 -0.000) 0.290 5.136 ( -0.834 -0.834 -0.000) 1.180 5.181 ( 0.090 0.090 -0.000) 0.127 5.257 ( -0.036 -0.036 -0.000) 0.050 5.320 ( -1.208 -1.208 -0.000) 1.708 5.374 ( -0.858 -0.858 -0.000) 1.213 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -1.459 1.695 -1.695) 2.806 0.567 ( -0.310 -2.022 2.022) 2.876 0.631 ( -4.449 -0.119 0.119) 4.452 0.875 ( 3.466 -0.944 0.944) 3.714 0.884 ( 3.824 0.194 -0.194) 3.834 0.909 ( 6.547 4.779 -4.779) 9.410 1.005 ( -3.193 -0.665 0.665) 3.329 1.068 ( 8.361 -0.646 0.646) 8.411 1.213 ( -1.186 0.206 -0.206) 1.221 1.536 ( 7.778 3.879 -3.879) 9.517 1.584 ( 5.084 7.318 -7.318) 11.531 1.758 ( 7.997 3.266 -3.266) 9.235 1.815 ( 4.517 -1.280 1.280) 4.866 1.857 ( 1.103 0.361 -0.361) 1.216 1.966 ( -0.597 -2.335 2.335) 3.355 2.278 ( 0.759 2.823 -2.823) 4.063 2.282 ( 0.685 -0.130 0.130) 0.709 2.383 ( -4.759 0.334 -0.334) 4.782 2.468 ( -3.267 -2.693 2.693) 5.018 2.487 ( -3.210 -3.003 3.003) 5.324 2.638 ( 0.616 0.568 -0.568) 1.012 2.641 ( 1.637 2.557 -2.557) 3.969 2.730 ( 1.912 -3.224 3.224) 4.944 2.733 ( 2.446 -1.780 1.780) 3.510 2.792 ( -1.720 -0.056 0.056) 1.722 2.848 ( -3.082 1.216 -1.216) 3.529 2.923 ( 0.002 -1.975 1.975) 2.793 2.988 ( -2.506 -1.861 1.861) 3.634 2.989 ( -1.096 -2.404 2.404) 3.572 3.065 ( -4.946 0.456 -0.456) 4.987 3.095 ( -1.907 -1.742 1.742) 3.116 3.159 ( -4.514 0.623 -0.623) 4.599 3.165 ( -5.021 0.542 -0.542) 5.079 3.323 ( -0.970 -1.466 1.466) 2.288 3.363 ( -2.761 0.541 -0.541) 2.865 3.571 ( 6.370 1.473 -1.473) 6.702 3.596 ( 6.141 0.679 -0.679) 6.215 3.680 ( 2.040 2.697 -2.697) 4.325 3.712 ( 4.184 -1.245 1.245) 4.539 3.785 ( -3.158 2.621 -2.621) 4.870 3.799 ( -1.935 -0.070 0.070) 1.937 3.872 ( 3.361 -0.301 0.301) 3.387 3.920 ( -0.936 0.384 -0.384) 1.083 3.923 ( -0.447 0.421 -0.421) 0.745 3.966 ( 2.076 1.169 -1.169) 2.654 4.029 ( -0.804 -1.530 1.530) 2.309 4.040 ( -0.691 0.262 -0.262) 0.784 4.079 ( -1.311 -1.952 1.952) 3.055 4.105 ( -3.269 -0.770 0.770) 3.446 4.162 ( -0.917 -0.668 0.668) 1.316 4.232 ( -0.322 -1.850 1.850) 2.636 4.249 ( 0.607 -1.214 1.214) 1.821 4.335 ( -5.441 0.886 -0.886) 5.584 4.409 ( 1.205 1.551 -1.551) 2.503 4.434 ( 0.698 1.217 -1.217) 1.857 4.498 ( -0.476 0.658 -0.658) 1.045 4.510 ( -0.851 -0.563 0.563) 1.165 4.514 ( -0.724 -0.086 0.086) 0.735 4.561 ( -1.220 -2.207 2.207) 3.351 4.588 ( -0.882 -1.551 1.551) 2.365 4.612 ( -1.546 -0.162 0.162) 1.563 4.831 ( 4.004 2.510 -2.510) 5.351 5.015 ( 1.706 0.810 -0.810) 2.055 5.047 ( 2.906 -0.732 0.732) 3.085 5.110 ( -0.609 0.746 -0.746) 1.218 5.179 ( 0.634 -0.297 0.297) 0.761 5.278 ( -1.295 0.057 -0.057) 1.297 5.298 ( -2.009 -0.270 0.270) 2.045 5.366 ( -1.017 -0.875 0.875) 1.602 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -1.803 -0.000 -0.000) 1.803 0.523 ( -1.803 -0.000 -0.000) 1.803 0.616 ( -6.534 -0.000 -0.000) 6.534 0.869 ( 3.182 0.000 0.000) 3.182 0.869 ( 3.182 0.000 0.000) 3.182 1.000 ( -2.480 -0.000 -0.000) 2.480 1.055 ( 9.021 0.000 0.000) 9.021 1.055 ( 9.021 0.000 0.000) 9.021 1.156 ( 3.824 0.000 0.000) 3.824 1.611 ( 13.034 0.000 0.000) 13.034 1.730 ( 10.267 0.000 0.000) 10.267 1.808 ( 1.076 0.000 0.000) 1.076 1.808 ( 1.076 0.000 0.000) 1.076 1.855 ( 7.935 0.000 0.000) 7.935 1.917 ( 0.475 0.000 0.000) 0.475 2.270 ( -2.641 -0.000 -0.000) 2.641 2.364 ( 0.583 0.000 0.000) 0.583 2.378 ( -4.550 -0.000 -0.000) 4.550 2.378 ( -4.550 -0.000 -0.000) 4.550 2.448 ( -1.641 -0.000 -0.000) 1.641 2.644 ( 0.678 0.000 0.000) 0.678 2.644 ( 0.678 0.000 0.000) 0.678 2.713 ( 2.549 0.000 0.000) 2.549 2.713 ( 2.549 0.000 0.000) 2.549 2.792 ( 0.116 0.000 0.000) 0.116 2.872 ( -0.813 -0.000 -0.000) 0.813 2.904 ( -1.563 -0.000 -0.000) 1.563 2.946 ( -3.030 -0.000 -0.000) 3.030 2.946 ( -3.030 -0.000 -0.000) 3.030 3.069 ( -2.006 -0.000 -0.000) 2.006 3.083 ( -5.798 -0.000 -0.000) 5.798 3.171 ( -6.208 -0.000 -0.000) 6.208 3.171 ( -6.208 -0.000 -0.000) 6.208 3.277 ( -5.000 -0.000 -0.000) 5.000 3.365 ( -6.432 -0.000 -0.000) 6.432 3.593 ( 8.420 0.000 0.000) 8.420 3.593 ( 8.420 0.000 0.000) 8.420 3.698 ( 5.658 0.000 0.000) 5.658 3.775 ( -1.231 -0.000 -0.000) 1.231 3.795 ( -0.625 -0.000 -0.000) 0.625 3.795 ( -0.625 -0.000 -0.000) 0.625 3.863 ( 6.008 0.000 0.000) 6.008 3.932 ( 3.416 0.000 0.000) 3.416 3.952 ( -3.224 -0.000 -0.000) 3.224 3.975 ( -1.417 -0.000 -0.000) 1.417 3.975 ( -1.417 -0.000 -0.000) 1.417 4.053 ( -0.618 -0.000 -0.000) 0.618 4.053 ( -0.618 -0.000 -0.000) 0.618 4.102 ( -2.537 -0.000 -0.000) 2.537 4.184 ( 0.773 0.000 0.000) 0.773 4.196 ( -1.967 -0.000 -0.000) 1.967 4.196 ( -1.967 -0.000 -0.000) 1.967 4.353 ( -5.957 -0.000 -0.000) 5.957 4.445 ( 1.080 0.000 0.000) 1.080 4.450 ( 1.547 0.000 0.000) 1.547 4.502 ( -0.165 -0.000 -0.000) 0.165 4.502 ( -0.165 -0.000 -0.000) 0.165 4.516 ( -2.469 -0.000 -0.000) 2.469 4.516 ( -2.469 -0.000 -0.000) 2.469 4.554 ( -0.737 -0.000 -0.000) 0.737 4.614 ( -1.597 -0.000 -0.000) 1.597 4.873 ( 4.055 0.000 0.000) 4.055 5.033 ( 2.720 0.000 0.000) 2.720 5.033 ( 2.720 0.000 0.000) 2.720 5.117 ( 0.693 0.000 0.000) 0.693 5.169 ( 0.324 0.000 0.000) 0.324 5.294 ( -1.901 -0.000 -0.000) 1.901 5.294 ( -1.901 -0.000 -0.000) 1.901 5.342 ( -1.830 -0.000 -0.000) 1.830 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.679 -0.679 -0.000) 0.960 0.507 ( -0.967 -0.967 -0.000) 1.368 0.561 ( -3.907 -3.907 -0.000) 5.525 0.898 ( 2.404 2.404 -0.000) 3.400 0.923 ( 1.116 1.116 -0.000) 1.578 0.957 ( -1.623 -1.623 0.000) 2.296 1.091 ( 6.904 6.904 -0.000) 9.764 1.135 ( 3.332 3.332 -0.000) 4.713 1.213 ( -1.365 -1.365 -0.000) 1.930 1.709 ( 8.495 8.495 -0.000) 12.013 1.773 ( 5.905 5.905 -0.000) 8.351 1.826 ( 4.681 4.681 0.000) 6.620 1.871 ( 1.633 1.633 -0.000) 2.310 1.918 ( 5.101 5.101 -0.000) 7.213 1.931 ( -1.601 -1.601 -0.000) 2.264 2.252 ( -1.786 -1.786 -0.000) 2.526 2.311 ( -4.701 -4.701 -0.000) 6.648 2.318 ( -3.609 -3.609 0.000) 5.103 2.414 ( 1.544 1.544 0.000) 2.183 2.415 ( -1.083 -1.083 -0.000) 1.531 2.671 ( 1.113 1.113 -0.000) 1.574 2.698 ( 2.607 2.607 -0.000) 3.687 2.729 ( 2.158 2.158 -0.000) 3.052 2.756 ( 0.683 0.683 -0.000) 0.966 2.778 ( -0.428 -0.428 0.000) 0.605 2.802 ( -2.843 -2.843 -0.000) 4.021 2.895 ( -0.856 -0.856 0.000) 1.211 2.914 ( -2.249 -2.249 -0.000) 3.180 2.945 ( -3.864 -3.864 -0.000) 5.465 3.019 ( -0.709 -0.709 -0.000) 1.003 3.063 ( -0.651 -0.651 -0.000) 0.921 3.085 ( -2.642 -2.642 -0.000) 3.737 3.118 ( -5.002 -5.002 0.000) 7.074 3.261 ( -2.662 -2.662 -0.000) 3.764 3.294 ( -4.191 -4.191 0.000) 5.927 3.674 ( 4.577 4.577 -0.000) 6.472 3.696 ( 3.325 3.325 0.000) 4.703 3.715 ( 2.720 2.720 -0.000) 3.847 3.760 ( 2.159 2.159 -0.000) 3.054 3.784 ( -1.174 -1.174 0.000) 1.661 3.786 ( 1.196 1.196 -0.000) 1.691 3.912 ( 0.786 0.786 -0.000) 1.111 3.920 ( 0.172 0.172 -0.000) 0.244 3.942 ( 0.443 0.443 0.000) 0.627 3.971 ( -1.673 -1.673 -0.000) 2.366 4.012 ( -2.065 -2.065 0.000) 2.920 4.028 ( 1.798 1.798 -0.000) 2.543 4.058 ( -0.279 -0.279 -0.000) 0.395 4.068 ( -0.553 -0.553 -0.000) 0.782 4.147 ( 1.864 1.864 -0.000) 2.636 4.213 ( -1.764 -1.764 -0.000) 2.495 4.242 ( -2.254 -2.254 -0.000) 3.188 4.253 ( -2.073 -2.073 0.000) 2.932 4.442 ( 1.349 1.349 -0.000) 1.908 4.465 ( 0.525 0.525 -0.000) 0.743 4.487 ( 0.140 0.140 -0.000) 0.198 4.496 ( -1.263 -1.263 -0.000) 1.786 4.504 ( -2.179 -2.179 -0.000) 3.081 4.505 ( -0.903 -0.903 -0.000) 1.277 4.567 ( -0.447 -0.447 -0.000) 0.631 4.588 ( -1.172 -1.172 0.000) 1.657 4.904 ( 2.616 2.616 -0.000) 3.700 5.058 ( 1.392 1.392 -0.000) 1.968 5.061 ( 1.529 1.529 -0.000) 2.163 5.104 ( -1.108 -1.108 -0.000) 1.567 5.202 ( 1.389 1.389 0.000) 1.964 5.257 ( 0.029 0.029 -0.000) 0.042 5.279 ( -1.285 -1.285 -0.000) 1.817 5.331 ( -1.992 -1.992 -0.000) 2.818 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.000 -0.000 0.000) 0.000 0.492 ( 0.000 -0.000 0.000) 0.000 0.492 ( 0.000 -0.000 0.000) 0.000 0.941 ( 0.000 -0.000 0.000) 0.000 0.941 ( 0.000 -0.000 0.000) 0.000 0.941 ( 0.000 -0.000 0.000) 0.000 1.190 ( 0.000 -0.000 0.000) 0.000 1.190 ( 0.000 -0.000 0.000) 0.000 1.190 ( 0.000 -0.000 0.000) 0.000 1.889 ( -0.000 0.000 -0.000) 0.000 1.889 ( 0.000 -0.000 0.000) 0.000 1.904 ( 0.000 -0.000 0.000) 0.000 1.904 ( 0.000 -0.000 0.000) 0.000 1.904 ( 0.000 -0.000 0.000) 0.000 2.009 ( 0.000 -0.000 0.000) 0.000 2.201 ( 0.000 -0.000 0.000) 0.000 2.201 ( 0.000 -0.000 0.000) 0.000 2.201 ( 0.000 -0.000 0.000) 0.000 2.458 ( 0.000 -0.000 0.000) 0.000 2.458 ( 0.000 -0.000 0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.779 ( -0.000 0.000 -0.000) 0.000 2.779 ( -0.000 0.000 -0.000) 0.000 2.779 ( 0.000 -0.000 0.000) 0.000 2.883 ( 0.000 -0.000 0.000) 0.000 2.883 ( 0.000 -0.000 0.000) 0.000 2.883 ( 0.000 -0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.053 ( 0.000 -0.000 0.000) 0.000 3.218 ( -0.000 0.000 -0.000) 0.000 3.218 ( 0.000 -0.000 0.000) 0.000 3.747 ( 0.000 -0.000 0.000) 0.000 3.747 ( 0.000 -0.000 0.000) 0.000 3.747 ( 0.000 -0.000 0.000) 0.000 3.811 ( 0.000 -0.000 0.000) 0.000 3.811 ( 0.000 -0.000 0.000) 0.000 3.811 ( 0.000 -0.000 0.000) 0.000 3.901 ( 0.000 -0.000 0.000) 0.000 3.901 ( 0.000 -0.000 0.000) 0.000 3.901 ( 0.000 -0.000 0.000) 0.000 3.985 ( -0.000 0.000 -0.000) 0.000 3.985 ( 0.000 -0.000 0.000) 0.000 4.059 ( 0.000 -0.000 0.000) 0.000 4.059 ( 0.000 -0.000 0.000) 0.000 4.059 ( 0.000 -0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 -0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 -0.000 0.000) 0.000 4.459 ( 0.000 -0.000 0.000) 0.000 4.459 ( 0.000 -0.000 0.000) 0.000 4.459 ( 0.000 -0.000 0.000) 0.000 4.490 ( 0.000 -0.000 0.000) 0.000 4.490 ( 0.000 -0.000 0.000) 0.000 4.490 ( 0.000 -0.000 0.000) 0.000 4.564 ( -0.000 0.000 -0.000) 0.000 4.564 ( 0.000 -0.000 0.000) 0.000 4.944 ( 0.000 -0.000 0.000) 0.000 5.084 ( 0.000 -0.000 0.000) 0.000 5.084 ( 0.000 -0.000 0.000) 0.000 5.084 ( 0.000 -0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 -0.000 0.000) 0.000 5.257 ( 0.000 -0.000 0.000) 0.000 5.265 ( -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 3/14904 10.0 11.429 11.429 11.429 -0.000 0.000 0.000 3/14904 20.0 6.399 6.399 6.399 -0.000 0.000 0.000 3/14904 30.0 3.863 3.863 3.863 -0.000 0.000 0.000 3/14904 40.0 2.569 2.569 2.569 -0.000 0.000 0.000 3/14904 50.0 1.870 1.870 1.870 -0.000 0.000 0.000 3/14904 60.0 1.458 1.458 1.458 -0.000 0.000 0.000 3/14904 70.0 1.192 1.192 1.192 -0.000 0.000 0.000 3/14904 80.0 1.009 1.009 1.009 -0.000 0.000 0.000 3/14904 90.0 0.876 0.876 0.876 -0.000 0.000 0.000 3/14904 100.0 0.774 0.774 0.774 -0.000 0.000 0.000 3/14904 110.0 0.695 0.695 0.695 -0.000 0.000 0.000 3/14904 120.0 0.630 0.630 0.630 -0.000 0.000 0.000 3/14904 130.0 0.577 0.577 0.577 -0.000 0.000 0.000 3/14904 140.0 0.532 0.532 0.532 -0.000 0.000 0.000 3/14904 150.0 0.494 0.494 0.494 -0.000 0.000 0.000 3/14904 160.0 0.461 0.461 0.461 -0.000 0.000 0.000 3/14904 170.0 0.433 0.433 0.433 -0.000 0.000 0.000 3/14904 180.0 0.408 0.408 0.408 -0.000 0.000 0.000 3/14904 190.0 0.385 0.385 0.385 -0.000 0.000 0.000 3/14904 200.0 0.365 0.365 0.365 -0.000 0.000 0.000 3/14904 210.0 0.347 0.347 0.347 -0.000 0.000 0.000 3/14904 220.0 0.331 0.331 0.331 -0.000 0.000 0.000 3/14904 230.0 0.316 0.316 0.316 -0.000 0.000 0.000 3/14904 240.0 0.303 0.303 0.303 -0.000 0.000 0.000 3/14904 250.0 0.290 0.290 0.290 -0.000 0.000 0.000 3/14904 260.0 0.279 0.279 0.279 -0.000 0.000 0.000 3/14904 270.0 0.268 0.268 0.268 -0.000 0.000 0.000 3/14904 280.0 0.258 0.258 0.258 -0.000 0.000 0.000 3/14904 290.0 0.249 0.249 0.249 -0.000 0.000 0.000 3/14904 300.0 0.241 0.241 0.241 -0.000 0.000 0.000 3/14904 310.0 0.233 0.233 0.233 -0.000 0.000 0.000 3/14904 320.0 0.226 0.226 0.226 -0.000 0.000 0.000 3/14904 330.0 0.219 0.219 0.219 -0.000 0.000 0.000 3/14904 340.0 0.212 0.212 0.212 -0.000 0.000 0.000 3/14904 350.0 0.206 0.206 0.206 -0.000 0.000 0.000 3/14904 360.0 0.200 0.200 0.200 -0.000 0.000 0.000 3/14904 370.0 0.195 0.195 0.195 -0.000 0.000 0.000 3/14904 380.0 0.190 0.190 0.190 -0.000 0.000 0.000 3/14904 390.0 0.185 0.185 0.185 -0.000 0.000 0.000 3/14904 400.0 0.180 0.180 0.180 -0.000 0.000 0.000 3/14904 410.0 0.176 0.176 0.176 -0.000 0.000 0.000 3/14904 420.0 0.171 0.171 0.171 -0.000 0.000 0.000 3/14904 430.0 0.167 0.167 0.167 -0.000 0.000 0.000 3/14904 440.0 0.164 0.164 0.164 -0.000 0.000 0.000 3/14904 450.0 0.160 0.160 0.160 -0.000 0.000 0.000 3/14904 460.0 0.156 0.156 0.156 -0.000 0.000 0.000 3/14904 470.0 0.153 0.153 0.153 -0.000 0.000 0.000 3/14904 480.0 0.150 0.150 0.150 -0.000 0.000 0.000 3/14904 490.0 0.147 0.147 0.147 -0.000 0.000 0.000 3/14904 500.0 0.144 0.144 0.144 -0.000 0.000 0.000 3/14904 510.0 0.141 0.141 0.141 -0.000 0.000 0.000 3/14904 520.0 0.138 0.138 0.138 -0.000 0.000 0.000 3/14904 530.0 0.136 0.136 0.136 -0.000 0.000 0.000 3/14904 540.0 0.133 0.133 0.133 -0.000 0.000 0.000 3/14904 550.0 0.131 0.131 0.131 -0.000 0.000 0.000 3/14904 560.0 0.128 0.128 0.128 -0.000 0.000 0.000 3/14904 570.0 0.126 0.126 0.126 -0.000 0.000 0.000 3/14904 580.0 0.124 0.124 0.124 -0.000 0.000 0.000 3/14904 590.0 0.122 0.122 0.122 -0.000 0.000 0.000 3/14904 600.0 0.120 0.120 0.120 -0.000 0.000 0.000 3/14904 610.0 0.118 0.118 0.118 -0.000 0.000 0.000 3/14904 620.0 0.116 0.116 0.116 -0.000 0.000 0.000 3/14904 630.0 0.114 0.114 0.114 -0.000 0.000 0.000 3/14904 640.0 0.112 0.112 0.112 -0.000 0.000 0.000 3/14904 650.0 0.111 0.111 0.111 -0.000 0.000 0.000 3/14904 660.0 0.109 0.109 0.109 -0.000 0.000 0.000 3/14904 670.0 0.107 0.107 0.107 -0.000 0.000 0.000 3/14904 680.0 0.106 0.106 0.106 -0.000 0.000 0.000 3/14904 690.0 0.104 0.104 0.104 -0.000 0.000 0.000 3/14904 700.0 0.103 0.103 0.103 -0.000 0.000 0.000 3/14904 710.0 0.101 0.101 0.101 -0.000 0.000 0.000 3/14904 720.0 0.100 0.100 0.100 -0.000 0.000 0.000 3/14904 730.0 0.098 0.098 0.098 -0.000 0.000 0.000 3/14904 740.0 0.097 0.097 0.097 -0.000 0.000 0.000 3/14904 750.0 0.096 0.096 0.096 -0.000 0.000 0.000 3/14904 760.0 0.095 0.095 0.095 -0.000 0.000 0.000 3/14904 770.0 0.093 0.093 0.093 -0.000 0.000 0.000 3/14904 780.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/14904 790.0 0.091 0.091 0.091 -0.000 0.000 0.000 3/14904 800.0 0.090 0.090 0.090 -0.000 0.000 0.000 3/14904 810.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/14904 820.0 0.088 0.088 0.088 -0.000 0.000 0.000 3/14904 830.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/14904 840.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/14904 850.0 0.085 0.085 0.085 -0.000 0.000 0.000 3/14904 860.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/14904 870.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/14904 880.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/14904 890.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/14904 900.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/14904 910.0 0.079 0.079 0.079 -0.000 0.000 0.000 3/14904 920.0 0.078 0.078 0.078 -0.000 0.000 0.000 3/14904 930.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/14904 940.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/14904 950.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/14904 960.0 0.075 0.075 0.075 -0.000 0.000 0.000 3/14904 970.0 0.074 0.074 0.074 -0.000 0.000 0.000 3/14904 980.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/14904 990.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/14904 1000.0 0.072 0.072 0.072 -0.000 0.000 0.000 3/14904 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:42:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|