----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:56:04]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.523066595000000 2.523066595000000 13.377323475000001 b 2.523066595000000 -2.523066595000000 13.377323475000001 c 2.523066595000000 2.523066595000000 -13.377323475000001 Atomic positions (fractional): *1 Cs 0.81706515642399 0.81706515642399 0.00000000000000 132.905 2 Cs 0.18293484357601 0.18293484357601 0.00000000000000 132.905 *3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *4 Mg 0.59494781814190 0.59494781814190 0.00000000000000 24.305 5 Mg 0.40505218185810 0.40505218185810 0.00000000000000 24.305 *6 Cl 0.59315388030819 0.09315388030819 0.50000000000000 35.453 *7 Cl 0.68726155631959 0.68726155631959 0.00000000000000 35.453 8 Cl 0.09315388030819 0.59315388030819 0.50000000000000 35.453 9 Cl 0.90684611969181 0.40684611969181 0.50000000000000 35.453 10 Cl 0.31273844368041 0.31273844368041 0.00000000000000 35.453 11 Cl 0.40684611969181 0.90684611969181 0.50000000000000 35.453 *12 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.046133190000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.046133190000001 0.000000000000000 c 0.000000000000000 0.000000000000000 26.754646950000001 Atomic positions (fractional): *1 Cs 0.50000000000000 0.50000000000000 0.31706515642399 132.905 > 1 2 Cs 0.00000000000000 0.00000000000000 0.18293484357601 132.905 > 2 *3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 3 4 Cs 0.00000000000000 0.00000000000000 0.81706515642399 132.905 > 1 5 Cs 0.50000000000000 0.50000000000000 0.68293484357601 132.905 > 2 6 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 3 *7 Mg 0.50000000000000 0.50000000000000 0.09494781814189 24.305 > 4 8 Mg 0.00000000000000 0.00000000000000 0.40505218185810 24.305 > 5 9 Mg 0.00000000000000 0.00000000000000 0.59494781814190 24.305 > 4 10 Mg 0.50000000000000 0.50000000000000 0.90505218185810 24.305 > 5 *11 Cl 0.00000000000000 0.50000000000000 0.09315388030819 35.453 > 6 *12 Cl 0.50000000000000 0.50000000000000 0.18726155631959 35.453 > 7 13 Cl 0.50000000000000 0.00000000000000 0.09315388030819 35.453 > 8 14 Cl 0.00000000000000 0.50000000000000 0.40684611969181 35.453 > 9 15 Cl 0.00000000000000 0.00000000000000 0.31273844368041 35.453 > 10 16 Cl 0.50000000000000 0.00000000000000 0.40684611969181 35.453 > 11 *17 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 12 18 Cl 0.50000000000000 0.00000000000000 0.59315388030819 35.453 > 6 19 Cl 0.00000000000000 0.00000000000000 0.68726155631959 35.453 > 7 20 Cl 0.00000000000000 0.50000000000000 0.59315388030819 35.453 > 8 21 Cl 0.50000000000000 0.00000000000000 0.90684611969181 35.453 > 9 22 Cl 0.50000000000000 0.50000000000000 0.81273844368041 35.453 > 10 23 Cl 0.00000000000000 0.50000000000000 0.90684611969181 35.453 > 11 24 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.092266380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.092266380000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.754646950000001 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.31706515642399 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.31706515642399 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.31706515642399 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.31706515642399 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.18293484357601 132.905 > 2 6 Cs 0.50000000000000 0.00000000000000 0.18293484357601 132.905 > 2 7 Cs 0.00000000000000 0.50000000000000 0.18293484357601 132.905 > 2 8 Cs 0.50000000000000 0.50000000000000 0.18293484357601 132.905 > 2 *9 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 3 10 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 3 11 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 3 12 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 3 13 Cs 0.00000000000000 0.00000000000000 0.81706515642399 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.81706515642399 132.905 > 1 15 Cs 0.00000000000000 0.50000000000000 0.81706515642399 132.905 > 1 16 Cs 0.50000000000000 0.50000000000000 0.81706515642399 132.905 > 1 17 Cs 0.25000000000000 0.25000000000000 0.68293484357601 132.905 > 2 18 Cs 0.75000000000000 0.25000000000000 0.68293484357601 132.905 > 2 19 Cs 0.25000000000000 0.75000000000000 0.68293484357601 132.905 > 2 20 Cs 0.75000000000000 0.75000000000000 0.68293484357601 132.905 > 2 21 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 3 22 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 3 23 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 3 24 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 3 *25 Mg 0.25000000000000 0.25000000000000 0.09494781814189 24.305 > 4 26 Mg 0.75000000000000 0.25000000000000 0.09494781814189 24.305 > 4 27 Mg 0.25000000000000 0.75000000000000 0.09494781814189 24.305 > 4 28 Mg 0.75000000000000 0.75000000000000 0.09494781814189 24.305 > 4 29 Mg 0.00000000000000 0.00000000000000 0.40505218185810 24.305 > 5 30 Mg 0.50000000000000 0.00000000000000 0.40505218185810 24.305 > 5 31 Mg 0.00000000000000 0.50000000000000 0.40505218185810 24.305 > 5 32 Mg 0.50000000000000 0.50000000000000 0.40505218185810 24.305 > 5 33 Mg 0.00000000000000 0.00000000000000 0.59494781814190 24.305 > 4 34 Mg 0.50000000000000 0.00000000000000 0.59494781814190 24.305 > 4 35 Mg 0.00000000000000 0.50000000000000 0.59494781814190 24.305 > 4 36 Mg 0.50000000000000 0.50000000000000 0.59494781814190 24.305 > 4 37 Mg 0.25000000000000 0.25000000000000 0.90505218185810 24.305 > 5 38 Mg 0.75000000000000 0.25000000000000 0.90505218185810 24.305 > 5 39 Mg 0.25000000000000 0.75000000000000 0.90505218185810 24.305 > 5 40 Mg 0.75000000000000 0.75000000000000 0.90505218185810 24.305 > 5 *41 Cl 0.00000000000000 0.25000000000000 0.09315388030819 35.453 > 6 42 Cl 0.50000000000000 0.25000000000000 0.09315388030819 35.453 > 6 43 Cl 0.00000000000000 0.75000000000000 0.09315388030819 35.453 > 6 44 Cl 0.50000000000000 0.75000000000000 0.09315388030819 35.453 > 6 *45 Cl 0.25000000000000 0.25000000000000 0.18726155631959 35.453 > 7 46 Cl 0.75000000000000 0.25000000000000 0.18726155631959 35.453 > 7 47 Cl 0.25000000000000 0.75000000000000 0.18726155631959 35.453 > 7 48 Cl 0.75000000000000 0.75000000000000 0.18726155631959 35.453 > 7 49 Cl 0.25000000000000 0.00000000000000 0.09315388030819 35.453 > 8 50 Cl 0.75000000000000 0.00000000000000 0.09315388030819 35.453 > 8 51 Cl 0.25000000000000 0.50000000000000 0.09315388030819 35.453 > 8 52 Cl 0.75000000000000 0.50000000000000 0.09315388030819 35.453 > 8 53 Cl 0.00000000000000 0.25000000000000 0.40684611969181 35.453 > 9 54 Cl 0.50000000000000 0.25000000000000 0.40684611969181 35.453 > 9 55 Cl 0.00000000000000 0.75000000000000 0.40684611969181 35.453 > 9 56 Cl 0.50000000000000 0.75000000000000 0.40684611969181 35.453 > 9 57 Cl 0.00000000000000 0.00000000000000 0.31273844368041 35.453 > 10 58 Cl 0.50000000000000 0.00000000000000 0.31273844368041 35.453 > 10 59 Cl 0.00000000000000 0.50000000000000 0.31273844368041 35.453 > 10 60 Cl 0.50000000000000 0.50000000000000 0.31273844368041 35.453 > 10 61 Cl 0.25000000000000 0.00000000000000 0.40684611969181 35.453 > 11 62 Cl 0.75000000000000 0.00000000000000 0.40684611969181 35.453 > 11 63 Cl 0.25000000000000 0.50000000000000 0.40684611969181 35.453 > 11 64 Cl 0.75000000000000 0.50000000000000 0.40684611969181 35.453 > 11 *65 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 12 66 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 12 67 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 12 68 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 12 69 Cl 0.25000000000000 0.00000000000000 0.59315388030819 35.453 > 6 70 Cl 0.75000000000000 0.00000000000000 0.59315388030819 35.453 > 6 71 Cl 0.25000000000000 0.50000000000000 0.59315388030819 35.453 > 6 72 Cl 0.75000000000000 0.50000000000000 0.59315388030819 35.453 > 6 73 Cl 0.00000000000000 0.00000000000000 0.68726155631959 35.453 > 7 74 Cl 0.50000000000000 0.00000000000000 0.68726155631959 35.453 > 7 75 Cl 0.00000000000000 0.50000000000000 0.68726155631959 35.453 > 7 76 Cl 0.50000000000000 0.50000000000000 0.68726155631959 35.453 > 7 77 Cl 0.00000000000000 0.25000000000000 0.59315388030819 35.453 > 8 78 Cl 0.50000000000000 0.25000000000000 0.59315388030819 35.453 > 8 79 Cl 0.00000000000000 0.75000000000000 0.59315388030819 35.453 > 8 80 Cl 0.50000000000000 0.75000000000000 0.59315388030819 35.453 > 8 81 Cl 0.25000000000000 0.00000000000000 0.90684611969181 35.453 > 9 82 Cl 0.75000000000000 0.00000000000000 0.90684611969181 35.453 > 9 83 Cl 0.25000000000000 0.50000000000000 0.90684611969181 35.453 > 9 84 Cl 0.75000000000000 0.50000000000000 0.90684611969181 35.453 > 9 85 Cl 0.25000000000000 0.25000000000000 0.81273844368041 35.453 > 10 86 Cl 0.75000000000000 0.25000000000000 0.81273844368041 35.453 > 10 87 Cl 0.25000000000000 0.75000000000000 0.81273844368041 35.453 > 10 88 Cl 0.75000000000000 0.75000000000000 0.81273844368041 35.453 > 10 89 Cl 0.00000000000000 0.25000000000000 0.90684611969181 35.453 > 11 90 Cl 0.50000000000000 0.25000000000000 0.90684611969181 35.453 > 11 91 Cl 0.00000000000000 0.75000000000000 0.90684611969181 35.453 > 11 92 Cl 0.50000000000000 0.75000000000000 0.90684611969181 35.453 > 11 93 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 12 94 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 12 95 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 12 96 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9289274 0.0000000 0.0000000 0.0000000 2.9289274 0.0000000 0.0000000 0.0000000 2.8768644 -------------------------- Born effective charges -------------------------- 1 Cs 1.3079483 0.0000000 0.0000000 0.0000000 1.3079483 0.0000000 0.0000000 0.0000000 1.3718940 2 Cs 1.3079483 0.0000000 0.0000000 0.0000000 1.3079483 0.0000000 0.0000000 0.0000000 1.3718940 3 Cs 1.3718995 0.0000000 0.0000000 0.0000000 1.3718995 0.0000000 0.0000000 0.0000000 1.2468631 4 Mg 2.3267318 0.0000000 0.0000000 0.0000000 2.3267318 0.0000000 0.0000000 0.0000000 2.0908877 5 Mg 2.3267318 0.0000000 0.0000000 0.0000000 2.3267318 0.0000000 0.0000000 0.0000000 2.0908877 6 Cl -1.8064487 0.0000000 0.0000000 0.0000000 -0.9664752 0.0000000 0.0000000 0.0000000 -0.8643972 7 Cl -1.0782672 0.0000000 0.0000000 0.0000000 -1.0782672 0.0000000 0.0000000 0.0000000 -1.5019838 8 Cl -0.9664752 0.0000000 0.0000000 0.0000000 -1.8064487 0.0000000 0.0000000 0.0000000 -0.8643972 9 Cl -0.9664752 0.0000000 0.0000000 0.0000000 -1.8064487 0.0000000 0.0000000 0.0000000 -0.8643972 10 Cl -1.0782672 0.0000000 0.0000000 0.0000000 -1.0782672 0.0000000 0.0000000 0.0000000 -1.5019838 11 Cl -1.8064487 0.0000000 0.0000000 0.0000000 -0.9664752 0.0000000 0.0000000 0.0000000 -0.8643972 12 Cl -0.9388774 0.0000000 0.0000000 0.0000000 -0.9388774 0.0000000 0.0000000 0.0000000 -1.7108699 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.302 Solver_block: 160 / 160 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.511 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 17:56:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:56:11]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.523066595000000 2.523066595000000 13.377323475000001 b 2.523066595000000 -2.523066595000000 13.377323475000001 c 2.523066595000000 2.523066595000000 -13.377323475000001 Atomic positions (fractional): 1 Cs 0.81706515642399 0.81706515642399 0.00000000000000 132.905 2 Cs 0.18293484357601 0.18293484357601 0.00000000000000 132.905 3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 4 Mg 0.59494781814190 0.59494781814190 0.00000000000000 24.305 5 Mg 0.40505218185810 0.40505218185810 0.00000000000000 24.305 6 Cl 0.59315388030819 0.09315388030819 0.50000000000000 35.453 7 Cl 0.68726155631959 0.68726155631959 0.00000000000000 35.453 8 Cl 0.09315388030819 0.59315388030819 0.50000000000000 35.453 9 Cl 0.90684611969181 0.40684611969181 0.50000000000000 35.453 10 Cl 0.31273844368041 0.31273844368041 0.00000000000000 35.453 11 Cl 0.40684611969181 0.90684611969181 0.50000000000000 35.453 12 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.092266380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.092266380000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.754646950000001 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.31706515642399 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.31706515642399 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.31706515642399 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.31706515642399 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.18293484357601 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.18293484357601 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.18293484357601 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.18293484357601 132.905 > 5 9 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 9 10 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 9 11 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 9 12 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 9 13 Cs 0.00000000000000 0.00000000000000 0.81706515642399 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.81706515642399 132.905 > 1 15 Cs 0.00000000000000 0.50000000000000 0.81706515642399 132.905 > 1 16 Cs 0.50000000000000 0.50000000000000 0.81706515642399 132.905 > 1 17 Cs 0.25000000000000 0.25000000000000 0.68293484357601 132.905 > 5 18 Cs 0.75000000000000 0.25000000000000 0.68293484357601 132.905 > 5 19 Cs 0.25000000000000 0.75000000000000 0.68293484357601 132.905 > 5 20 Cs 0.75000000000000 0.75000000000000 0.68293484357601 132.905 > 5 21 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 9 22 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 9 23 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 9 24 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 9 25 Mg 0.25000000000000 0.25000000000000 0.09494781814189 24.305 > 25 26 Mg 0.75000000000000 0.25000000000000 0.09494781814189 24.305 > 25 27 Mg 0.25000000000000 0.75000000000000 0.09494781814189 24.305 > 25 28 Mg 0.75000000000000 0.75000000000000 0.09494781814189 24.305 > 25 29 Mg 0.00000000000000 0.00000000000000 0.40505218185810 24.305 > 29 30 Mg 0.50000000000000 0.00000000000000 0.40505218185810 24.305 > 29 31 Mg 0.00000000000000 0.50000000000000 0.40505218185810 24.305 > 29 32 Mg 0.50000000000000 0.50000000000000 0.40505218185810 24.305 > 29 33 Mg 0.00000000000000 0.00000000000000 0.59494781814190 24.305 > 25 34 Mg 0.50000000000000 0.00000000000000 0.59494781814190 24.305 > 25 35 Mg 0.00000000000000 0.50000000000000 0.59494781814190 24.305 > 25 36 Mg 0.50000000000000 0.50000000000000 0.59494781814190 24.305 > 25 37 Mg 0.25000000000000 0.25000000000000 0.90505218185810 24.305 > 29 38 Mg 0.75000000000000 0.25000000000000 0.90505218185810 24.305 > 29 39 Mg 0.25000000000000 0.75000000000000 0.90505218185810 24.305 > 29 40 Mg 0.75000000000000 0.75000000000000 0.90505218185810 24.305 > 29 41 Cl 0.00000000000000 0.25000000000000 0.09315388030819 35.453 > 41 42 Cl 0.50000000000000 0.25000000000000 0.09315388030819 35.453 > 41 43 Cl 0.00000000000000 0.75000000000000 0.09315388030819 35.453 > 41 44 Cl 0.50000000000000 0.75000000000000 0.09315388030819 35.453 > 41 45 Cl 0.25000000000000 0.25000000000000 0.18726155631959 35.453 > 45 46 Cl 0.75000000000000 0.25000000000000 0.18726155631959 35.453 > 45 47 Cl 0.25000000000000 0.75000000000000 0.18726155631959 35.453 > 45 48 Cl 0.75000000000000 0.75000000000000 0.18726155631959 35.453 > 45 49 Cl 0.25000000000000 0.00000000000000 0.09315388030819 35.453 > 49 50 Cl 0.75000000000000 0.00000000000000 0.09315388030819 35.453 > 49 51 Cl 0.25000000000000 0.50000000000000 0.09315388030819 35.453 > 49 52 Cl 0.75000000000000 0.50000000000000 0.09315388030819 35.453 > 49 53 Cl 0.00000000000000 0.25000000000000 0.40684611969181 35.453 > 53 54 Cl 0.50000000000000 0.25000000000000 0.40684611969181 35.453 > 53 55 Cl 0.00000000000000 0.75000000000000 0.40684611969181 35.453 > 53 56 Cl 0.50000000000000 0.75000000000000 0.40684611969181 35.453 > 53 57 Cl 0.00000000000000 0.00000000000000 0.31273844368041 35.453 > 57 58 Cl 0.50000000000000 0.00000000000000 0.31273844368041 35.453 > 57 59 Cl 0.00000000000000 0.50000000000000 0.31273844368041 35.453 > 57 60 Cl 0.50000000000000 0.50000000000000 0.31273844368041 35.453 > 57 61 Cl 0.25000000000000 0.00000000000000 0.40684611969181 35.453 > 61 62 Cl 0.75000000000000 0.00000000000000 0.40684611969181 35.453 > 61 63 Cl 0.25000000000000 0.50000000000000 0.40684611969181 35.453 > 61 64 Cl 0.75000000000000 0.50000000000000 0.40684611969181 35.453 > 61 65 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 65 66 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 65 67 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 65 68 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 65 69 Cl 0.25000000000000 0.00000000000000 0.59315388030819 35.453 > 41 70 Cl 0.75000000000000 0.00000000000000 0.59315388030819 35.453 > 41 71 Cl 0.25000000000000 0.50000000000000 0.59315388030819 35.453 > 41 72 Cl 0.75000000000000 0.50000000000000 0.59315388030819 35.453 > 41 73 Cl 0.00000000000000 0.00000000000000 0.68726155631959 35.453 > 45 74 Cl 0.50000000000000 0.00000000000000 0.68726155631959 35.453 > 45 75 Cl 0.00000000000000 0.50000000000000 0.68726155631959 35.453 > 45 76 Cl 0.50000000000000 0.50000000000000 0.68726155631959 35.453 > 45 77 Cl 0.00000000000000 0.25000000000000 0.59315388030819 35.453 > 49 78 Cl 0.50000000000000 0.25000000000000 0.59315388030819 35.453 > 49 79 Cl 0.00000000000000 0.75000000000000 0.59315388030819 35.453 > 49 80 Cl 0.50000000000000 0.75000000000000 0.59315388030819 35.453 > 49 81 Cl 0.25000000000000 0.00000000000000 0.90684611969181 35.453 > 53 82 Cl 0.75000000000000 0.00000000000000 0.90684611969181 35.453 > 53 83 Cl 0.25000000000000 0.50000000000000 0.90684611969181 35.453 > 53 84 Cl 0.75000000000000 0.50000000000000 0.90684611969181 35.453 > 53 85 Cl 0.25000000000000 0.25000000000000 0.81273844368041 35.453 > 57 86 Cl 0.75000000000000 0.25000000000000 0.81273844368041 35.453 > 57 87 Cl 0.25000000000000 0.75000000000000 0.81273844368041 35.453 > 57 88 Cl 0.75000000000000 0.75000000000000 0.81273844368041 35.453 > 57 89 Cl 0.00000000000000 0.25000000000000 0.90684611969181 35.453 > 61 90 Cl 0.50000000000000 0.25000000000000 0.90684611969181 35.453 > 61 91 Cl 0.00000000000000 0.75000000000000 0.90684611969181 35.453 > 61 92 Cl 0.50000000000000 0.75000000000000 0.90684611969181 35.453 > 61 93 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 65 94 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 65 95 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 65 96 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9289274 0.0000000 0.0000000 0.0000000 2.9289274 0.0000000 0.0000000 0.0000000 2.8768644 -------------------------- Born effective charges -------------------------- 1 Cs 1.3079483 0.0000000 0.0000000 0.0000000 1.3079483 0.0000000 0.0000000 0.0000000 1.3718940 2 Cs 1.3079483 0.0000000 0.0000000 0.0000000 1.3079483 0.0000000 0.0000000 0.0000000 1.3718940 3 Cs 1.3718995 0.0000000 0.0000000 0.0000000 1.3718995 0.0000000 0.0000000 0.0000000 1.2468631 4 Mg 2.3267318 0.0000000 0.0000000 0.0000000 2.3267318 0.0000000 0.0000000 0.0000000 2.0908877 5 Mg 2.3267318 0.0000000 0.0000000 0.0000000 2.3267318 0.0000000 0.0000000 0.0000000 2.0908877 6 Cl -1.8064487 0.0000000 0.0000000 0.0000000 -0.9664752 0.0000000 0.0000000 0.0000000 -0.8643972 7 Cl -1.0782672 0.0000000 0.0000000 0.0000000 -1.0782672 0.0000000 0.0000000 0.0000000 -1.5019838 8 Cl -0.9664752 0.0000000 0.0000000 0.0000000 -1.8064487 0.0000000 0.0000000 0.0000000 -0.8643972 9 Cl -0.9664752 0.0000000 0.0000000 0.0000000 -1.8064487 0.0000000 0.0000000 0.0000000 -0.8643972 10 Cl -1.0782672 0.0000000 0.0000000 0.0000000 -1.0782672 0.0000000 0.0000000 0.0000000 -1.5019838 11 Cl -1.8064487 0.0000000 0.0000000 0.0000000 -0.9664752 0.0000000 0.0000000 0.0000000 -0.8643972 12 Cl -0.9388774 0.0000000 0.0000000 0.0000000 -0.9388774 0.0000000 0.0000000 0.0000000 -1.7108699 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 17:56:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:56:19]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.523066595000000 2.523066595000000 13.377323475000001 b 2.523066595000000 -2.523066595000000 13.377323475000001 c 2.523066595000000 2.523066595000000 -13.377323475000001 Atomic positions (fractional): 1 Cs 0.81706515642399 0.81706515642399 0.00000000000000 132.905 2 Cs 0.18293484357601 0.18293484357601 0.00000000000000 132.905 3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 4 Mg 0.59494781814190 0.59494781814190 0.00000000000000 24.305 5 Mg 0.40505218185810 0.40505218185810 0.00000000000000 24.305 6 Cl 0.59315388030819 0.09315388030819 0.50000000000000 35.453 7 Cl 0.68726155631959 0.68726155631959 0.00000000000000 35.453 8 Cl 0.09315388030819 0.59315388030819 0.50000000000000 35.453 9 Cl 0.90684611969181 0.40684611969181 0.50000000000000 35.453 10 Cl 0.31273844368041 0.31273844368041 0.00000000000000 35.453 11 Cl 0.40684611969181 0.90684611969181 0.50000000000000 35.453 12 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.092266380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.092266380000002 0.000000000000000 c 0.000000000000000 0.000000000000000 26.754646950000001 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.31706515642399 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.31706515642399 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.31706515642399 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.31706515642399 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.18293484357601 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.18293484357601 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.18293484357601 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.18293484357601 132.905 > 5 9 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 9 10 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 9 11 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 9 12 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 9 13 Cs 0.00000000000000 0.00000000000000 0.81706515642399 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.81706515642399 132.905 > 1 15 Cs 0.00000000000000 0.50000000000000 0.81706515642399 132.905 > 1 16 Cs 0.50000000000000 0.50000000000000 0.81706515642399 132.905 > 1 17 Cs 0.25000000000000 0.25000000000000 0.68293484357601 132.905 > 5 18 Cs 0.75000000000000 0.25000000000000 0.68293484357601 132.905 > 5 19 Cs 0.25000000000000 0.75000000000000 0.68293484357601 132.905 > 5 20 Cs 0.75000000000000 0.75000000000000 0.68293484357601 132.905 > 5 21 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 9 22 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 9 23 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 9 24 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 9 25 Mg 0.25000000000000 0.25000000000000 0.09494781814189 24.305 > 25 26 Mg 0.75000000000000 0.25000000000000 0.09494781814189 24.305 > 25 27 Mg 0.25000000000000 0.75000000000000 0.09494781814189 24.305 > 25 28 Mg 0.75000000000000 0.75000000000000 0.09494781814189 24.305 > 25 29 Mg 0.00000000000000 0.00000000000000 0.40505218185810 24.305 > 29 30 Mg 0.50000000000000 0.00000000000000 0.40505218185810 24.305 > 29 31 Mg 0.00000000000000 0.50000000000000 0.40505218185810 24.305 > 29 32 Mg 0.50000000000000 0.50000000000000 0.40505218185810 24.305 > 29 33 Mg 0.00000000000000 0.00000000000000 0.59494781814190 24.305 > 25 34 Mg 0.50000000000000 0.00000000000000 0.59494781814190 24.305 > 25 35 Mg 0.00000000000000 0.50000000000000 0.59494781814190 24.305 > 25 36 Mg 0.50000000000000 0.50000000000000 0.59494781814190 24.305 > 25 37 Mg 0.25000000000000 0.25000000000000 0.90505218185810 24.305 > 29 38 Mg 0.75000000000000 0.25000000000000 0.90505218185810 24.305 > 29 39 Mg 0.25000000000000 0.75000000000000 0.90505218185810 24.305 > 29 40 Mg 0.75000000000000 0.75000000000000 0.90505218185810 24.305 > 29 41 Cl 0.00000000000000 0.25000000000000 0.09315388030819 35.453 > 41 42 Cl 0.50000000000000 0.25000000000000 0.09315388030819 35.453 > 41 43 Cl 0.00000000000000 0.75000000000000 0.09315388030819 35.453 > 41 44 Cl 0.50000000000000 0.75000000000000 0.09315388030819 35.453 > 41 45 Cl 0.25000000000000 0.25000000000000 0.18726155631959 35.453 > 45 46 Cl 0.75000000000000 0.25000000000000 0.18726155631959 35.453 > 45 47 Cl 0.25000000000000 0.75000000000000 0.18726155631959 35.453 > 45 48 Cl 0.75000000000000 0.75000000000000 0.18726155631959 35.453 > 45 49 Cl 0.25000000000000 0.00000000000000 0.09315388030819 35.453 > 49 50 Cl 0.75000000000000 0.00000000000000 0.09315388030819 35.453 > 49 51 Cl 0.25000000000000 0.50000000000000 0.09315388030819 35.453 > 49 52 Cl 0.75000000000000 0.50000000000000 0.09315388030819 35.453 > 49 53 Cl 0.00000000000000 0.25000000000000 0.40684611969181 35.453 > 53 54 Cl 0.50000000000000 0.25000000000000 0.40684611969181 35.453 > 53 55 Cl 0.00000000000000 0.75000000000000 0.40684611969181 35.453 > 53 56 Cl 0.50000000000000 0.75000000000000 0.40684611969181 35.453 > 53 57 Cl 0.00000000000000 0.00000000000000 0.31273844368041 35.453 > 57 58 Cl 0.50000000000000 0.00000000000000 0.31273844368041 35.453 > 57 59 Cl 0.00000000000000 0.50000000000000 0.31273844368041 35.453 > 57 60 Cl 0.50000000000000 0.50000000000000 0.31273844368041 35.453 > 57 61 Cl 0.25000000000000 0.00000000000000 0.40684611969181 35.453 > 61 62 Cl 0.75000000000000 0.00000000000000 0.40684611969181 35.453 > 61 63 Cl 0.25000000000000 0.50000000000000 0.40684611969181 35.453 > 61 64 Cl 0.75000000000000 0.50000000000000 0.40684611969181 35.453 > 61 65 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 65 66 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 65 67 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 65 68 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 65 69 Cl 0.25000000000000 0.00000000000000 0.59315388030819 35.453 > 41 70 Cl 0.75000000000000 0.00000000000000 0.59315388030819 35.453 > 41 71 Cl 0.25000000000000 0.50000000000000 0.59315388030819 35.453 > 41 72 Cl 0.75000000000000 0.50000000000000 0.59315388030819 35.453 > 41 73 Cl 0.00000000000000 0.00000000000000 0.68726155631959 35.453 > 45 74 Cl 0.50000000000000 0.00000000000000 0.68726155631959 35.453 > 45 75 Cl 0.00000000000000 0.50000000000000 0.68726155631959 35.453 > 45 76 Cl 0.50000000000000 0.50000000000000 0.68726155631959 35.453 > 45 77 Cl 0.00000000000000 0.25000000000000 0.59315388030819 35.453 > 49 78 Cl 0.50000000000000 0.25000000000000 0.59315388030819 35.453 > 49 79 Cl 0.00000000000000 0.75000000000000 0.59315388030819 35.453 > 49 80 Cl 0.50000000000000 0.75000000000000 0.59315388030819 35.453 > 49 81 Cl 0.25000000000000 0.00000000000000 0.90684611969181 35.453 > 53 82 Cl 0.75000000000000 0.00000000000000 0.90684611969181 35.453 > 53 83 Cl 0.25000000000000 0.50000000000000 0.90684611969181 35.453 > 53 84 Cl 0.75000000000000 0.50000000000000 0.90684611969181 35.453 > 53 85 Cl 0.25000000000000 0.25000000000000 0.81273844368041 35.453 > 57 86 Cl 0.75000000000000 0.25000000000000 0.81273844368041 35.453 > 57 87 Cl 0.25000000000000 0.75000000000000 0.81273844368041 35.453 > 57 88 Cl 0.75000000000000 0.75000000000000 0.81273844368041 35.453 > 57 89 Cl 0.00000000000000 0.25000000000000 0.90684611969181 35.453 > 61 90 Cl 0.50000000000000 0.25000000000000 0.90684611969181 35.453 > 61 91 Cl 0.00000000000000 0.75000000000000 0.90684611969181 35.453 > 61 92 Cl 0.50000000000000 0.75000000000000 0.90684611969181 35.453 > 61 93 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 65 94 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 65 95 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 65 96 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9289274 0.0000000 0.0000000 0.0000000 2.9289274 0.0000000 0.0000000 0.0000000 2.8768644 -------------------------- Born effective charges -------------------------- 1 Cs 1.3079483 0.0000000 0.0000000 0.0000000 1.3079483 0.0000000 0.0000000 0.0000000 1.3718940 2 Cs 1.3079483 0.0000000 0.0000000 0.0000000 1.3079483 0.0000000 0.0000000 0.0000000 1.3718940 3 Cs 1.3718995 0.0000000 0.0000000 0.0000000 1.3718995 0.0000000 0.0000000 0.0000000 1.2468631 4 Mg 2.3267318 0.0000000 0.0000000 0.0000000 2.3267318 0.0000000 0.0000000 0.0000000 2.0908877 5 Mg 2.3267318 0.0000000 0.0000000 0.0000000 2.3267318 0.0000000 0.0000000 0.0000000 2.0908877 6 Cl -1.8064487 0.0000000 0.0000000 0.0000000 -0.9664752 0.0000000 0.0000000 0.0000000 -0.8643972 7 Cl -1.0782672 0.0000000 0.0000000 0.0000000 -1.0782672 0.0000000 0.0000000 0.0000000 -1.5019838 8 Cl -0.9664752 0.0000000 0.0000000 0.0000000 -1.8064487 0.0000000 0.0000000 0.0000000 -0.8643972 9 Cl -0.9664752 0.0000000 0.0000000 0.0000000 -1.8064487 0.0000000 0.0000000 0.0000000 -0.8643972 10 Cl -1.0782672 0.0000000 0.0000000 0.0000000 -1.0782672 0.0000000 0.0000000 0.0000000 -1.5019838 11 Cl -1.8064487 0.0000000 0.0000000 0.0000000 -0.9664752 0.0000000 0.0000000 0.0000000 -0.8643972 12 Cl -0.9388774 0.0000000 0.0000000 0.0000000 -0.9388774 0.0000000 0.0000000 0.0000000 -1.7108699 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 10 20 ] Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 275, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/57) ======================= 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 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 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 0.996 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.822 ( 0.000 0.000 0.000) 0.000 8.902 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/57) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 -0.000 0.000) 0.000 1.415 ( 0.000 -0.000 0.000) 0.000 1.530 ( 0.000 -0.000 0.000) 0.000 1.555 ( 0.000 -0.000 -0.000) 0.000 1.623 ( 0.000 -0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 -0.000 0.000) 0.000 1.761 ( 0.000 -0.000 -0.000) 0.000 2.071 ( 0.000 -0.000 0.000) 0.000 2.289 ( 0.000 -0.000 0.000) 0.000 2.396 ( 0.000 -0.000 0.000) 0.000 2.732 ( 0.000 -0.000 -0.000) 0.000 2.747 ( 0.000 -0.000 -0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 -0.000 -0.000) 0.000 3.418 ( 0.000 -0.000 0.000) 0.000 3.419 ( 0.000 -0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 -0.000 0.000) 0.000 3.893 ( 0.000 -0.000 0.000) 0.000 4.022 ( 0.000 -0.000 0.000) 0.000 4.166 ( 0.000 -0.000 0.000) 0.000 4.244 ( 0.000 -0.000 0.000) 0.000 4.268 ( 0.000 -0.000 -0.000) 0.000 4.586 ( -0.000 0.000 0.000) 0.000 4.631 ( 0.000 -0.000 -0.000) 0.000 4.924 ( 0.000 -0.000 0.000) 0.000 6.729 ( -0.000 0.000 0.000) 0.000 7.229 ( -0.000 0.000 -0.000) 0.000 7.246 ( 0.000 -0.000 -0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.856 ( -0.000 0.000 0.000) 0.000 7.941 ( 0.000 -0.000 -0.000) 0.000 8.050 ( 0.000 -0.000 0.000) 0.000 8.392 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 3 (3/57) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 13.909 13.909 0.000) 19.670 0.604 ( 13.526 13.526 0.000) 19.128 0.982 ( 20.661 20.661 0.000) 29.219 1.110 ( 4.947 4.947 0.000) 6.995 1.208 ( 7.701 7.701 0.000) 10.891 1.434 ( -0.490 -0.490 0.000) 0.693 1.482 ( 1.193 1.193 0.000) 1.688 1.884 ( 0.909 0.909 0.000) 1.285 1.955 ( -3.049 -3.049 0.000) 4.311 2.484 ( 6.225 6.225 0.000) 8.804 2.578 ( 3.488 3.488 0.000) 4.933 2.653 ( 5.776 5.776 0.000) 8.168 2.735 ( 1.748 1.748 0.000) 2.472 2.817 ( 9.861 9.861 0.000) 13.945 3.091 ( -6.505 -6.505 0.000) 9.199 3.108 ( -6.403 -6.403 0.000) 9.055 3.159 ( -2.435 -2.435 0.000) 3.444 3.277 ( -2.640 -2.640 0.000) 3.733 3.341 ( 6.333 6.333 0.000) 8.957 3.406 ( 5.263 5.263 0.000) 7.443 3.570 ( 4.142 4.142 0.000) 5.858 3.696 ( 5.977 5.977 0.000) 8.452 3.800 ( 7.318 7.318 0.000) 10.349 4.451 ( 8.281 8.281 0.000) 11.711 4.459 ( 8.309 8.309 0.000) 11.751 4.573 ( 10.228 10.228 0.000) 14.464 4.857 ( 1.898 1.898 0.000) 2.685 4.994 ( -2.825 -2.825 0.000) 3.995 5.346 ( 5.296 5.296 0.000) 7.490 6.127 ( -12.039 -12.039 0.000) 17.025 7.227 ( -3.504 -3.504 0.000) 4.955 7.246 ( -4.323 -4.323 0.000) 6.113 7.518 ( 3.941 3.941 0.000) 5.574 8.040 ( 10.465 10.465 0.000) 14.800 8.572 ( -9.145 -9.145 0.000) 12.934 9.069 ( 0.685 0.685 0.000) 0.968 ======================= Grid point 4 (4/57) ======================= q-point: ( 0.00 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -5.801 1.617 -1.022) 6.109 1.390 ( -4.233 0.944 0.190) 4.341 1.453 ( -8.226 2.795 2.090) 8.935 1.480 ( -5.356 1.101 1.574) 5.690 1.604 ( -2.537 -0.203 -0.221) 2.555 1.617 ( -1.890 0.462 -0.706) 2.070 1.788 ( 2.111 -1.100 1.337) 2.730 1.813 ( 3.853 -0.013 -0.626) 3.904 1.943 ( -5.296 -3.301 -2.049) 6.568 2.348 ( 6.870 -0.941 -0.099) 6.935 2.546 ( -0.357 11.929 -0.118) 11.935 2.638 ( -0.298 -3.349 1.450) 3.661 2.735 ( 0.029 -1.225 0.056) 1.227 2.979 ( -1.938 11.086 -0.443) 11.262 3.068 ( 0.443 -14.317 -0.010) 14.324 3.266 ( -0.911 -12.277 -0.279) 12.314 3.294 ( -3.827 -15.833 -0.609) 16.300 3.514 ( -5.199 -2.569 4.550) 7.371 3.643 ( 1.129 10.065 -0.714) 10.153 3.850 ( -8.545 11.065 -0.781) 14.002 3.965 ( -5.863 5.237 0.209) 7.865 4.013 ( -6.414 7.937 1.247) 10.281 4.354 ( 6.398 0.692 1.328) 6.571 4.430 ( -3.758 8.747 1.317) 9.611 4.461 ( 1.330 12.643 0.466) 12.721 4.521 ( 1.459 21.043 0.838) 21.110 4.743 ( 5.848 0.178 -2.817) 6.493 4.969 ( 5.464 -1.147 1.938) 5.910 6.339 ( -15.685 -10.612 -0.467) 18.944 6.756 ( -11.893 -14.674 -0.991) 18.914 7.348 ( -8.677 4.880 -0.411) 9.963 7.395 ( -11.118 7.980 -1.954) 13.824 7.674 ( -6.978 0.358 1.708) 7.193 7.993 ( -0.317 1.428 8.167) 8.297 8.290 ( 12.826 4.772 -3.630) 14.158 8.593 ( 13.900 2.498 -2.117) 14.281 ======================= Grid point 5 (5/57) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 9.099 9.099 0.000) 12.868 1.053 ( 11.713 11.713 0.000) 16.564 1.323 ( 5.300 5.300 0.000) 7.496 1.435 ( 1.776 1.776 0.000) 2.511 1.451 ( 4.094 4.094 0.000) 5.789 1.540 ( 1.584 1.584 0.000) 2.241 1.593 ( 9.077 9.077 0.000) 12.837 1.857 ( -1.982 -1.982 0.000) 2.803 1.899 ( -0.310 -0.310 0.000) 0.438 2.665 ( 0.659 0.659 0.000) 0.932 2.682 ( -0.823 -0.823 0.000) 1.163 2.703 ( -1.187 -1.187 0.000) 1.679 2.797 ( -7.571 -7.571 0.000) 10.707 2.855 ( -1.180 -1.180 0.000) 1.668 2.968 ( 7.716 7.716 0.000) 10.913 3.032 ( -4.519 -4.519 0.000) 6.391 3.142 ( -4.735 -4.735 0.000) 6.697 3.188 ( 5.863 5.863 0.000) 8.292 3.708 ( 10.891 10.891 0.000) 15.403 3.746 ( 4.500 4.500 0.000) 6.364 3.784 ( 11.436 11.436 0.000) 16.173 3.940 ( 7.191 7.191 0.000) 10.170 4.063 ( 5.795 5.795 0.000) 8.195 4.620 ( -3.868 -3.868 0.000) 5.470 4.867 ( -3.571 -3.571 0.000) 5.050 4.869 ( 10.314 10.314 0.000) 14.586 4.908 ( 12.074 12.074 0.000) 17.076 5.162 ( 3.296 3.296 0.000) 4.662 5.674 ( 11.933 11.933 0.000) 16.876 5.941 ( 8.027 8.027 0.000) 11.352 7.070 ( -2.808 -2.808 0.000) 3.971 7.109 ( -0.635 -0.635 0.000) 0.898 7.593 ( 0.915 0.915 0.000) 1.294 8.273 ( -5.441 -5.441 0.000) 7.695 8.417 ( 6.712 6.712 0.000) 9.493 8.997 ( -3.836 -3.836 0.000) 5.425 ======================= Grid point 6 (6/57) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -8.160 4.670 -2.311) 9.682 1.302 ( -9.479 6.027 -1.676) 11.357 1.390 ( -5.858 4.389 3.581) 8.149 1.428 ( -3.947 2.698 3.496) 5.922 1.534 ( -3.141 0.261 -0.567) 3.202 1.593 ( -1.854 0.985 -1.180) 2.408 1.771 ( -3.078 1.216 -0.839) 3.414 1.834 ( -0.924 -0.625 -1.744) 2.070 1.864 ( 1.617 -0.643 1.491) 2.292 2.512 ( 11.531 -1.542 -0.807) 11.662 2.618 ( 1.385 0.027 2.330) 2.710 2.687 ( -0.862 -2.109 1.339) 2.642 2.731 ( 1.262 -4.838 -0.797) 5.064 2.859 ( 0.315 0.772 0.359) 0.908 2.965 ( 1.446 -10.345 0.275) 10.449 3.055 ( 3.240 -8.030 0.065) 8.659 3.111 ( -6.610 6.324 -1.842) 9.331 3.320 ( -7.348 -0.745 4.339) 8.566 3.832 ( -4.812 5.034 0.405) 6.976 3.869 ( -2.746 8.393 2.516) 9.182 3.920 ( -9.988 8.860 0.344) 13.356 4.076 ( -8.267 12.964 0.289) 15.378 4.243 ( -9.802 -0.046 0.665) 9.825 4.510 ( 6.812 -2.475 0.637) 7.276 4.804 ( 4.986 -2.081 -2.303) 5.873 4.933 ( 0.959 16.613 -0.213) 16.642 5.021 ( -1.014 16.979 0.422) 17.014 5.068 ( 6.565 -2.592 3.779) 8.007 5.963 ( -17.589 8.969 1.012) 19.770 6.328 ( -19.689 6.684 -2.444) 20.936 7.133 ( -9.722 -1.910 -0.099) 9.908 7.204 ( -11.281 1.519 -0.396) 11.389 7.630 ( -0.563 0.455 -2.114) 2.234 8.034 ( 0.296 1.357 10.976) 11.063 8.553 ( 4.098 3.224 -4.647) 6.985 8.876 ( 9.693 -0.804 -1.312) 9.815 ======================= Grid point 7 (7/57) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 5.247 5.247 0.000) 7.420 1.425 ( 6.538 6.538 0.000) 9.246 1.507 ( 3.827 3.827 0.000) 5.412 1.508 ( 1.932 1.932 0.000) 2.733 1.551 ( 1.596 1.596 0.000) 2.257 1.603 ( 1.650 1.650 0.000) 2.333 1.788 ( -1.568 -1.568 0.000) 2.218 1.791 ( 1.207 1.207 0.000) 1.707 1.865 ( -1.228 -1.228 0.000) 1.737 2.442 ( -7.181 -7.181 0.000) 10.156 2.508 ( -6.781 -6.781 0.000) 9.589 2.637 ( -1.710 -1.710 0.000) 2.418 2.657 ( -0.616 -0.616 0.000) 0.871 2.778 ( -8.103 -8.103 0.000) 11.459 2.813 ( -7.187 -7.187 0.000) 10.164 3.062 ( 3.566 3.566 0.000) 5.043 3.279 ( 7.682 7.682 0.000) 10.863 3.324 ( 1.691 1.691 0.000) 2.392 3.908 ( 3.544 3.544 0.000) 5.012 4.069 ( 4.633 4.633 0.000) 6.552 4.092 ( 6.962 6.962 0.000) 9.845 4.250 ( 3.620 3.620 0.000) 5.120 4.318 ( 8.972 8.972 0.000) 12.689 4.448 ( -3.448 -3.448 0.000) 4.877 4.713 ( -4.173 -4.173 0.000) 5.902 5.036 ( -5.462 -5.462 0.000) 7.725 5.044 ( -2.477 -2.477 0.000) 3.503 5.151 ( -1.847 -1.847 0.000) 2.612 6.296 ( 18.490 18.490 0.000) 26.149 6.610 ( 20.163 20.163 0.000) 28.514 7.201 ( 10.164 10.164 0.000) 14.374 7.314 ( 10.928 10.928 0.000) 15.454 7.625 ( 0.874 0.874 0.000) 1.235 8.135 ( -2.004 -2.004 0.000) 2.835 8.539 ( -0.382 -0.382 0.000) 0.541 8.798 ( -5.870 -5.870 0.000) 8.302 ======================= Grid point 9 (8/57) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.669 1.669 0.000) 2.360 1.518 ( -0.250 -0.250 0.000) 0.353 1.580 ( 1.644 1.644 0.000) 2.325 1.622 ( 2.000 2.000 0.000) 2.829 1.652 ( 2.301 2.301 0.000) 3.253 1.674 ( 1.785 1.785 0.000) 2.524 1.738 ( -0.717 -0.717 0.000) 1.014 1.763 ( -1.493 -1.493 0.000) 2.112 1.795 ( -2.303 -2.303 0.000) 3.256 2.197 ( -4.673 -4.673 0.000) 6.609 2.280 ( -4.395 -4.395 0.000) 6.215 2.441 ( -7.830 -7.830 0.000) 11.073 2.485 ( -7.689 -7.689 0.000) 10.875 2.587 ( -0.754 -0.754 0.000) 1.067 2.640 ( -0.138 -0.138 0.000) 0.196 3.234 ( 4.300 4.300 0.000) 6.081 3.362 ( 0.502 0.502 0.000) 0.710 3.548 ( 5.430 5.430 0.000) 7.679 4.024 ( 2.322 2.322 0.000) 3.284 4.140 ( -2.413 -2.413 0.000) 3.412 4.230 ( 3.719 3.719 0.000) 5.259 4.355 ( 1.787 1.787 0.000) 2.527 4.480 ( 3.308 3.308 0.000) 4.678 4.544 ( -3.979 -3.979 0.000) 5.628 4.574 ( 3.894 3.894 0.000) 5.507 4.798 ( -7.425 -7.425 0.000) 10.501 4.841 ( -3.945 -3.945 0.000) 5.579 4.877 ( -8.944 -8.944 0.000) 12.649 7.020 ( 16.464 16.464 0.000) 23.284 7.318 ( 13.111 13.111 0.000) 18.542 7.693 ( 11.440 11.440 0.000) 16.179 7.700 ( 4.476 4.476 0.000) 6.331 7.798 ( 10.796 10.796 0.000) 15.268 8.058 ( -2.714 -2.714 0.000) 3.838 8.408 ( -6.032 -6.032 0.000) 8.531 8.567 ( -5.098 -5.098 0.000) 7.210 ======================= Grid point 11 (9/57) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.406 ( -0.000 -0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 7.428 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.939 ( 0.000 0.000 0.000) 0.000 7.941 ( 0.000 0.000 0.000) 0.000 8.027 ( -0.000 -0.000 0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.109 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 23 (10/57) ======================= q-point: ( 0.05 -0.05 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -19.703 0.000 0.000) 19.703 0.443 ( -21.478 0.000 0.000) 21.478 0.718 ( -32.696 0.000 0.000) 32.696 1.054 ( -5.433 0.000 0.000) 5.433 1.122 ( -10.631 0.000 0.000) 10.631 1.441 ( 1.411 -0.000 -0.000) 1.411 1.471 ( -1.392 0.000 0.000) 1.392 1.875 ( -1.595 0.000 0.000) 1.595 1.997 ( 3.669 -0.000 -0.000) 3.669 2.350 ( -0.863 0.000 0.000) 0.863 2.515 ( -3.025 0.000 0.000) 3.025 2.593 ( -7.976 0.000 0.000) 7.976 2.721 ( -1.557 0.000 0.000) 1.557 2.809 ( -19.644 0.000 0.000) 19.644 3.101 ( 11.694 -0.000 -0.000) 11.694 3.214 ( 0.046 -0.000 -0.000) 0.046 3.237 ( -2.557 0.000 0.000) 2.557 3.251 ( -2.625 0.000 0.000) 2.625 3.320 ( 0.265 -0.000 -0.000) 0.265 3.446 ( -0.531 0.000 0.000) 0.531 3.480 ( 1.415 -0.000 -0.000) 1.415 3.527 ( -5.636 0.000 0.000) 5.636 3.768 ( -14.204 0.000 0.000) 14.204 4.284 ( 0.387 -0.000 -0.000) 0.387 4.298 ( 0.072 -0.000 -0.000) 0.072 4.523 ( -20.707 0.000 0.000) 20.707 4.854 ( -0.683 0.000 0.000) 0.683 5.025 ( 3.647 -0.000 -0.000) 3.647 5.302 ( -7.010 0.000 0.000) 7.010 6.269 ( 18.171 -0.000 -0.000) 18.171 7.299 ( 0.554 -0.000 -0.000) 0.554 7.333 ( 0.550 -0.000 -0.000) 0.550 7.438 ( -7.918 0.000 0.000) 7.918 7.922 ( -9.842 0.000 0.000) 9.842 8.674 ( 13.585 -0.000 -0.000) 13.585 9.039 ( -2.159 0.000 0.000) 2.159 ======================= Grid point 24 (11/57) ======================= q-point: ( 0.05 0.45 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.941 -0.000 0.927) 6.013 1.386 ( 3.113 -0.000 -0.773) 3.208 1.417 ( 11.061 -0.000 -1.230) 11.130 1.469 ( 5.826 -0.000 -1.984) 6.154 1.604 ( 1.713 -0.000 0.117) 1.717 1.614 ( 2.253 -0.000 0.751) 2.375 1.802 ( -2.369 -0.000 -1.611) 2.865 1.814 ( -4.215 0.000 0.652) 4.265 1.992 ( 7.483 -0.000 2.801) 7.991 2.358 ( -6.770 0.000 -0.016) 6.770 2.396 ( 0.028 0.000 0.211) 0.213 2.715 ( 1.657 -0.000 -0.094) 1.659 2.739 ( 0.916 -0.000 -2.402) 2.571 2.819 ( 0.070 0.000 1.225) 1.227 3.295 ( -0.201 -0.000 -2.347) 2.356 3.400 ( 1.766 -0.000 -0.022) 1.766 3.413 ( 0.727 -0.000 0.198) 0.754 3.590 ( 8.197 -0.000 1.460) 8.326 3.599 ( 6.090 -0.000 -0.246) 6.095 3.616 ( 4.161 -0.000 0.150) 4.163 3.847 ( 4.939 -0.000 -3.210) 5.890 3.979 ( 4.629 -0.000 0.094) 4.630 4.194 ( -2.400 0.000 0.178) 2.406 4.257 ( -1.183 0.000 0.043) 1.184 4.366 ( -6.513 0.000 -1.474) 6.678 4.460 ( 5.540 -0.000 -3.183) 6.389 4.747 ( -6.292 0.000 3.239) 7.077 4.981 ( -5.478 0.000 -1.971) 5.822 6.471 ( 23.282 -0.000 0.674) 23.292 6.983 ( 23.911 -0.000 2.269) 24.019 7.252 ( -0.606 0.000 0.104) 0.615 7.285 ( -0.600 0.000 0.069) 0.604 7.670 ( 6.307 -0.000 -1.723) 6.538 7.975 ( 1.531 -0.000 -8.093) 8.236 8.241 ( -12.655 0.000 3.879) 13.236 8.565 ( -13.932 0.000 2.430) 14.143 ======================= Grid point 26 (12/57) ======================= q-point: ( 0.05 -0.55 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.000 1.521 0.000) 1.521 1.425 ( 0.000 0.961 0.000) 0.961 1.541 ( 0.000 0.953 -0.000) 0.953 1.551 ( 0.000 -0.193 0.000) 0.193 1.632 ( 0.000 0.718 -0.000) 0.718 1.667 ( 0.000 0.633 0.000) 0.633 1.738 ( 0.000 0.521 0.000) 0.521 1.754 ( 0.000 -0.649 -0.000) 0.649 1.999 ( 0.000 -4.916 0.000) 4.916 2.278 ( 0.000 -1.039 0.000) 1.039 2.550 ( 0.000 11.793 0.000) 11.793 2.641 ( 0.000 -4.081 -0.000) 4.081 2.733 ( 0.000 -1.295 -0.000) 1.295 2.999 ( 0.000 11.592 0.000) 11.592 3.063 ( 0.000 -14.420 -0.000) 14.420 3.274 ( 0.000 -13.298 0.000) 13.298 3.338 ( 0.000 -17.899 0.000) 17.899 3.575 ( 0.000 -4.208 0.000) 4.208 3.622 ( 0.000 11.914 0.000) 11.914 3.968 ( 0.000 12.822 0.000) 12.822 4.011 ( 0.000 1.802 0.000) 1.802 4.082 ( 0.000 10.649 0.000) 10.649 4.259 ( 0.000 -0.696 -0.000) 0.696 4.416 ( 0.000 22.890 0.000) 22.890 4.477 ( 0.000 19.312 0.000) 19.312 4.567 ( 0.000 -1.805 0.000) 1.805 4.648 ( 0.000 3.788 -0.000) 3.788 4.913 ( 0.000 -1.146 0.000) 1.146 6.494 ( 0.000 -16.795 0.000) 16.795 6.856 ( -0.000 -17.924 -0.000) 17.924 7.472 ( -0.000 13.441 0.000) 13.441 7.502 ( -0.000 7.757 0.000) 7.757 7.946 ( -0.002 0.577 0.000) 0.577 7.947 ( 0.002 7.762 -0.000) 7.762 8.039 ( 0.000 -0.059 0.000) 0.059 8.418 ( 0.000 2.579 -0.000) 2.579 ======================= Grid point 28 (13/57) ======================= q-point: ( 0.05 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 7.877 17.005 0.000) 18.741 0.897 ( 5.873 14.848 0.000) 15.967 1.228 ( 3.973 6.449 0.000) 7.575 1.366 ( 6.804 13.855 0.000) 15.436 1.374 ( 3.207 8.143 0.000) 8.752 1.446 ( 3.044 4.850 0.000) 5.726 1.517 ( 0.809 2.221 0.000) 2.363 1.900 ( -0.060 0.344 0.000) 0.349 1.902 ( -2.462 -2.268 0.000) 3.348 2.526 ( 12.801 0.468 -0.000) 12.809 2.630 ( 2.521 1.841 -0.000) 3.121 2.728 ( -0.725 1.454 0.000) 1.624 2.801 ( -0.172 -13.797 -0.000) 13.798 2.814 ( 6.888 5.380 -0.000) 8.740 3.093 ( -14.082 -0.494 0.000) 14.091 3.143 ( -6.488 1.102 0.000) 6.581 3.187 ( -4.570 17.366 0.000) 17.958 3.250 ( -6.426 0.021 0.000) 6.426 3.489 ( 10.511 8.413 -0.000) 13.463 3.567 ( 9.227 10.989 0.000) 14.349 3.682 ( 2.041 6.971 0.000) 7.264 3.709 ( 13.574 -0.854 -0.000) 13.601 4.038 ( -0.382 13.010 0.000) 13.016 4.485 ( 19.231 -0.563 -0.000) 19.239 4.558 ( 20.356 2.245 -0.000) 20.479 4.693 ( -1.116 -2.918 -0.000) 3.124 4.922 ( -1.824 -4.326 -0.000) 4.695 5.116 ( 0.632 16.538 0.000) 16.550 5.542 ( 2.656 14.958 0.000) 15.192 5.953 ( -4.311 1.368 0.000) 4.523 7.190 ( -6.487 -0.351 0.000) 6.496 7.202 ( -8.924 -0.444 0.000) 8.935 7.570 ( 1.621 1.773 0.000) 2.402 8.247 ( 9.026 8.501 -0.000) 12.399 8.373 ( -4.036 -9.745 -0.000) 10.548 9.020 ( 0.962 -5.854 -0.000) 5.932 ======================= Grid point 29 (14/57) ======================= q-point: ( 0.05 -0.55 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -4.956 2.214 -0.994) 5.518 1.430 ( -3.306 3.027 0.010) 4.482 1.502 ( -4.054 2.018 1.110) 4.662 1.522 ( -5.495 3.112 2.046) 6.638 1.596 ( -3.442 -0.547 -0.080) 3.486 1.631 ( -2.049 0.818 -0.656) 2.302 1.767 ( 1.799 -0.951 0.879) 2.217 1.812 ( 3.312 -0.215 -0.628) 3.378 1.885 ( -2.243 -2.629 -0.997) 3.597 2.320 ( 7.099 -1.861 -0.374) 7.349 2.595 ( 0.824 -1.101 1.165) 1.802 2.689 ( 0.331 -2.612 0.155) 2.638 2.715 ( 0.546 -6.752 -0.267) 6.779 2.856 ( -0.127 2.648 0.293) 2.667 2.966 ( -1.061 -15.693 -0.124) 15.730 2.991 ( 2.583 -13.114 -0.342) 13.370 3.205 ( -2.679 10.072 -1.352) 10.510 3.449 ( -5.159 -3.158 3.364) 6.921 3.858 ( 0.646 10.558 0.961) 10.621 3.960 ( -5.302 1.740 -0.469) 5.599 4.086 ( -6.152 6.826 0.170) 9.191 4.235 ( -6.655 10.907 1.361) 12.850 4.357 ( 5.484 0.931 0.684) 5.604 4.419 ( -5.786 -1.381 1.389) 6.108 4.694 ( 5.973 -1.527 -2.586) 6.685 4.897 ( 2.097 16.341 0.293) 16.477 4.936 ( 5.254 -1.810 1.544) 5.767 5.012 ( 1.250 16.978 0.341) 17.028 6.212 ( -7.314 3.286 -0.179) 8.020 6.594 ( -6.999 2.677 -0.818) 7.538 7.440 ( -18.858 4.263 -0.618) 19.343 7.515 ( -12.706 4.412 -2.624) 13.704 7.685 ( -9.801 0.817 1.620) 9.968 8.019 ( 1.465 1.124 6.508) 6.765 8.402 ( 11.293 5.480 -2.319) 12.764 8.644 ( 12.604 2.029 -1.467) 12.851 ======================= Grid point 30 (15/57) ======================= q-point: ( 0.05 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.559 8.792 0.000) 9.904 1.285 ( 6.750 10.732 0.000) 12.679 1.429 ( 4.219 5.440 0.000) 6.884 1.471 ( 1.704 2.003 0.000) 2.629 1.527 ( 0.921 3.488 0.000) 3.607 1.577 ( 0.980 2.148 0.000) 2.361 1.751 ( 2.484 6.359 0.000) 6.827 1.821 ( -1.854 -1.699 0.000) 2.514 1.880 ( -0.388 -1.611 -0.000) 1.657 2.505 ( -1.814 -11.426 -0.000) 11.569 2.644 ( -0.163 -1.952 -0.000) 1.959 2.700 ( -2.363 0.214 0.000) 2.373 2.721 ( -6.288 -1.175 0.000) 6.397 2.860 ( 1.796 -0.243 -0.000) 1.813 2.968 ( -10.480 -1.664 0.000) 10.611 3.054 ( -8.155 -4.064 0.000) 9.111 3.108 ( 9.056 5.987 -0.000) 10.856 3.353 ( -3.774 8.352 0.000) 9.165 3.839 ( 4.309 5.463 0.000) 6.957 3.902 ( 10.734 -0.077 -0.000) 10.734 3.924 ( 8.704 9.867 0.000) 13.157 4.081 ( 13.059 9.880 -0.000) 16.376 4.254 ( -1.141 10.186 0.000) 10.250 4.513 ( -2.641 -6.759 -0.000) 7.257 4.778 ( -2.254 -5.303 -0.000) 5.762 4.929 ( 17.069 -0.837 -0.000) 17.089 5.026 ( 16.670 1.270 -0.000) 16.719 5.113 ( -2.771 -7.517 -0.000) 8.012 5.978 ( 9.001 15.743 0.000) 18.134 6.296 ( 6.524 21.033 0.000) 22.022 7.132 ( -2.027 9.732 0.000) 9.941 7.199 ( 1.714 10.703 0.000) 10.839 7.615 ( 0.389 1.527 0.000) 1.576 8.176 ( -2.087 -4.196 -0.000) 4.687 8.478 ( 6.028 -1.034 -0.000) 6.116 8.861 ( -0.597 -9.879 -0.000) 9.897 ======================= Grid point 31 (16/57) ======================= q-point: ( 0.05 -0.55 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -4.600 4.600 -1.406) 6.655 1.433 ( -6.289 6.289 -0.759) 8.926 1.481 ( -4.692 4.692 2.198) 6.991 1.484 ( -3.097 3.097 1.934) 4.787 1.546 ( -1.016 1.016 0.290) 1.466 1.616 ( -1.285 1.285 -0.874) 2.017 1.775 ( 0.826 -0.826 0.580) 1.304 1.831 ( 0.065 -0.065 -2.626) 2.628 1.848 ( 1.000 -1.000 1.491) 2.055 2.457 ( 6.849 -6.849 -1.394) 9.785 2.511 ( 7.225 -7.225 -0.410) 10.226 2.637 ( 0.702 -0.702 0.283) 1.032 2.637 ( 0.898 -0.898 1.821) 2.221 2.775 ( 8.032 -8.032 0.200) 11.361 2.814 ( 7.152 -7.152 -0.079) 10.115 3.070 ( -3.620 3.620 -0.700) 5.167 3.205 ( -5.344 5.344 3.703) 8.416 3.366 ( -4.365 4.365 -0.941) 6.245 3.903 ( -3.642 3.642 0.456) 5.171 4.019 ( -5.210 5.210 3.753) 8.269 4.088 ( -6.761 6.761 0.349) 9.568 4.248 ( -3.723 3.723 0.164) 5.268 4.316 ( -8.599 8.599 -0.002) 12.161 4.450 ( 3.135 -3.135 0.183) 4.437 4.740 ( 4.131 -4.131 -2.263) 6.265 4.996 ( 4.819 -4.819 3.445) 7.636 5.046 ( 2.554 -2.554 -0.102) 3.614 5.151 ( 1.820 -1.820 -0.038) 2.574 6.290 ( -19.134 19.134 0.455) 27.063 6.639 ( -19.620 19.620 -2.313) 27.843 7.202 ( -10.126 10.126 -0.128) 14.321 7.315 ( -10.917 10.917 -0.040) 15.438 7.636 ( -0.283 0.283 -1.323) 1.383 8.049 ( -0.273 0.273 7.160) 7.170 8.574 ( 1.739 -1.739 -2.489) 3.499 8.811 ( 5.940 -5.940 -1.106) 8.473 ======================= Grid point 32 (17/57) ======================= q-point: ( 0.05 -0.05 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 2.330 3.920 0.000) 4.560 1.493 ( 2.926 0.689 -0.000) 3.007 1.545 ( 1.748 1.798 0.000) 2.508 1.585 ( 0.962 1.839 0.000) 2.075 1.616 ( 1.804 6.367 0.000) 6.617 1.641 ( 1.397 1.889 0.000) 2.350 1.758 ( -1.274 -1.489 -0.000) 1.960 1.783 ( -0.685 -2.389 -0.000) 2.485 1.839 ( -1.990 -0.978 0.000) 2.217 2.270 ( -2.780 -6.909 -0.000) 7.447 2.455 ( -12.401 -1.153 0.000) 12.454 2.589 ( -1.026 -2.249 -0.000) 2.472 2.640 ( -6.126 -3.462 0.000) 7.036 2.686 ( -8.571 0.347 0.000) 8.578 2.692 ( -12.684 -4.431 0.000) 13.436 3.076 ( 10.357 -0.868 -0.000) 10.394 3.399 ( -3.472 3.997 0.000) 5.294 3.399 ( 9.263 4.253 -0.000) 10.193 3.984 ( 1.752 3.925 0.000) 4.298 4.084 ( 9.528 -1.360 -0.000) 9.624 4.165 ( 0.623 -0.161 -0.000) 0.644 4.374 ( -1.913 7.212 0.000) 7.462 4.406 ( 3.536 -0.052 -0.000) 3.536 4.454 ( 7.570 4.510 -0.000) 8.812 4.618 ( -3.039 -5.003 -0.000) 5.854 4.899 ( -3.441 -6.508 -0.000) 7.362 4.981 ( -6.204 -3.088 0.000) 6.930 5.071 ( -7.894 -4.309 0.000) 8.993 6.558 ( 26.451 7.428 -0.000) 27.474 6.897 ( 24.744 8.006 -0.000) 26.007 7.527 ( 5.742 20.177 0.000) 20.979 7.574 ( 5.008 6.404 0.000) 8.129 7.723 ( 1.297 15.384 0.000) 15.439 8.086 ( -0.734 -3.657 -0.000) 3.730 8.455 ( 1.311 -7.994 -0.000) 8.101 8.639 ( -1.511 -9.185 -0.000) 9.309 ======================= Grid point 34 (18/57) ======================= q-point: ( 0.05 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.033 1.278 0.000) 1.279 1.501 ( 0.514 -1.322 -0.000) 1.419 1.607 ( 1.538 0.959 -0.000) 1.812 1.639 ( 1.879 -0.125 -0.000) 1.883 1.683 ( 1.576 -2.055 -0.000) 2.590 1.702 ( -1.483 1.580 0.000) 2.167 1.723 ( 0.724 -2.154 -0.000) 2.272 1.736 ( 0.145 1.097 0.000) 1.106 1.768 ( -2.717 0.336 0.000) 2.738 2.147 ( -3.276 0.848 0.000) 3.384 2.243 ( -6.504 -0.231 0.000) 6.508 2.359 ( -9.174 -0.116 0.000) 9.174 2.406 ( -9.094 0.028 0.000) 9.094 2.575 ( 0.000 -0.147 -0.000) 0.147 2.644 ( -0.856 0.076 0.000) 0.859 3.262 ( 8.053 0.342 -0.000) 8.060 3.378 ( -1.731 -1.302 0.000) 2.166 3.608 ( 5.723 0.597 -0.000) 5.755 4.065 ( 1.182 0.307 -0.000) 1.221 4.094 ( -1.368 -0.747 0.000) 1.559 4.234 ( 8.134 -1.396 -0.000) 8.253 4.417 ( -1.486 -0.521 0.000) 1.575 4.484 ( -4.273 1.171 0.000) 4.430 4.521 ( 3.378 0.502 -0.000) 3.415 4.617 ( 3.586 0.367 -0.000) 3.605 4.714 ( -7.708 -0.092 0.000) 7.709 4.780 ( -11.193 0.041 0.000) 11.193 4.793 ( -4.191 -0.894 0.000) 4.285 7.177 ( 23.118 0.255 -0.000) 23.119 7.435 ( 13.303 1.001 -0.000) 13.340 7.723 ( 13.451 -0.505 -0.000) 13.460 7.918 ( 2.268 5.343 0.000) 5.805 7.942 ( -0.139 -6.703 -0.000) 6.705 8.016 ( 1.100 -0.409 -0.000) 1.173 8.286 ( -5.724 0.631 0.000) 5.759 8.501 ( -2.902 0.433 0.000) 2.934 ======================= Grid point 40 (19/57) ======================= q-point: ( 0.05 0.45 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.051 -11.772 1.699) 12.279 1.206 ( 3.801 -12.284 2.426) 13.085 1.319 ( 2.549 -6.057 -2.878) 7.175 1.380 ( 1.962 -4.792 -4.972) 7.179 1.536 ( -0.420 -4.727 1.511) 4.980 1.575 ( 0.833 -2.259 1.147) 2.667 1.742 ( 1.256 -8.917 2.519) 9.351 1.850 ( -0.777 -1.276 -0.280) 1.520 1.881 ( -1.131 2.572 -0.656) 2.885 2.526 ( 4.121 5.821 0.817) 7.179 2.546 ( 7.581 4.638 -0.673) 8.913 2.632 ( -1.389 0.112 -2.453) 2.821 2.724 ( -0.803 -1.415 -1.833) 2.450 2.925 ( 9.215 -3.587 2.562) 10.215 3.079 ( -13.614 0.507 -0.511) 13.633 3.198 ( -11.301 -4.500 0.264) 12.167 3.256 ( -9.565 -0.625 0.551) 9.601 3.375 ( -4.137 -9.081 -7.093) 12.243 3.654 ( 10.314 -1.254 -0.342) 10.396 3.668 ( 11.859 -8.687 -0.277) 14.703 3.809 ( 9.752 -9.025 -0.311) 13.291 3.851 ( 2.447 -9.137 -0.303) 9.464 4.249 ( -0.316 -10.348 -1.837) 10.515 4.458 ( 16.696 2.373 -0.144) 16.865 4.551 ( 21.048 1.635 -0.395) 21.115 4.590 ( 5.119 7.306 -0.255) 8.925 4.852 ( -0.925 5.005 2.307) 5.588 5.107 ( -1.312 7.148 -4.095) 8.342 5.917 ( -1.126 -24.654 -0.783) 24.693 6.347 ( -4.601 -26.458 2.460) 26.968 7.222 ( -3.924 -3.941 0.250) 5.567 7.228 ( -4.948 -3.764 0.076) 6.217 7.614 ( 1.215 -1.443 1.591) 2.468 7.988 ( 3.183 -0.559 -13.970) 14.339 8.479 ( 3.336 6.782 6.824) 10.182 8.861 ( 1.710 11.785 1.758) 12.038 ======================= Grid point 42 (20/57) ======================= q-point: ( 0.05 0.45 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 8.790 -8.790 3.446) 12.899 1.098 ( 9.953 -9.953 4.205) 14.690 1.277 ( 5.448 -5.448 -4.241) 8.794 1.354 ( 3.815 -3.815 -5.895) 7.991 1.467 ( 3.462 -3.462 0.844) 4.969 1.559 ( 1.541 -1.541 1.430) 2.607 1.660 ( 6.809 -6.809 5.017) 10.858 1.829 ( 0.450 -0.450 -2.305) 2.391 1.896 ( -1.808 1.808 -0.473) 2.600 2.640 ( 0.134 -0.134 -5.702) 5.705 2.651 ( 0.192 -0.192 -0.812) 0.856 2.699 ( -0.502 0.502 0.986) 1.215 2.815 ( -6.546 6.546 1.910) 9.452 2.854 ( -1.317 1.317 -0.020) 1.862 2.933 ( 6.915 -6.915 -2.039) 9.989 3.027 ( -4.447 4.447 -0.452) 6.305 3.147 ( -4.700 4.700 0.434) 6.661 3.175 ( 6.409 -6.409 -2.815) 9.491 3.702 ( 11.032 -11.032 -0.520) 15.610 3.740 ( 4.435 -4.435 -0.535) 6.294 3.751 ( 9.221 -9.221 -2.457) 13.271 3.932 ( 8.737 -8.737 0.005) 12.357 4.060 ( 5.751 -5.751 -0.273) 8.138 4.617 ( -3.593 3.593 -0.700) 5.130 4.873 ( 10.280 -10.280 0.326) 14.541 4.888 ( -3.267 3.267 1.980) 5.026 4.908 ( 12.036 -12.036 0.028) 17.021 5.128 ( 0.994 -0.994 -3.463) 3.737 5.607 ( 14.367 -14.367 -4.331) 20.775 5.982 ( 9.359 -9.359 2.263) 13.428 7.073 ( -2.819 2.819 0.232) 3.993 7.111 ( -0.672 0.672 0.103) 0.956 7.617 ( 1.048 -1.048 3.183) 3.511 8.024 ( 1.855 -1.855 -15.626) 15.845 8.588 ( -0.396 0.396 8.195) 8.214 9.010 ( -3.727 3.727 0.950) 5.356 ======================= Grid point 45 (21/57) ======================= q-point: ( 0.10 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -19.672 0.000 0.000) 19.672 0.835 ( -17.761 0.000 0.000) 17.761 1.184 ( -7.006 0.000 0.000) 7.006 1.272 ( -22.972 0.000 0.000) 22.972 1.340 ( -10.224 0.000 0.000) 10.224 1.427 ( -0.854 0.000 0.000) 0.854 1.508 ( -2.300 0.000 0.000) 2.300 1.903 ( -0.765 0.000 0.000) 0.765 1.934 ( 2.666 -0.000 -0.000) 2.666 2.370 ( -1.035 0.000 0.000) 1.035 2.590 ( -4.214 0.000 0.000) 4.214 2.714 ( -3.783 0.000 0.000) 3.783 2.758 ( -1.836 0.000 0.000) 1.836 2.806 ( 13.823 -0.000 -0.000) 13.823 3.243 ( -13.446 0.000 0.000) 13.446 3.261 ( -5.008 0.000 0.000) 5.008 3.306 ( -4.121 0.000 0.000) 4.121 3.331 ( -5.475 0.000 0.000) 5.475 3.376 ( -3.366 0.000 0.000) 3.366 3.466 ( -1.622 0.000 0.000) 1.622 3.481 ( -7.304 0.000 0.000) 7.304 3.664 ( -7.776 0.000 0.000) 7.776 4.044 ( -13.386 0.000 0.000) 13.386 4.270 ( 1.095 -0.000 -0.000) 1.095 4.294 ( 0.422 -0.000 -0.000) 0.422 4.707 ( 3.341 -0.000 -0.000) 3.341 4.940 ( 4.799 -0.000 -0.000) 4.799 5.113 ( -18.512 0.000 0.000) 18.512 5.521 ( -15.908 0.000 0.000) 15.908 6.005 ( 1.661 -0.000 -0.000) 1.661 7.284 ( 0.907 -0.000 -0.000) 0.907 7.318 ( 0.904 -0.000 -0.000) 0.904 7.542 ( -3.244 0.000 0.000) 3.244 8.139 ( -9.645 0.000 0.000) 9.645 8.414 ( 11.873 -0.000 -0.000) 11.873 9.000 ( 5.943 -0.000 -0.000) 5.943 ======================= Grid point 46 (22/57) ======================= q-point: ( 0.10 0.40 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 14.772 -0.000 1.660) 14.865 1.155 ( 11.975 -0.000 1.697) 12.095 1.293 ( 6.067 -0.000 -1.672) 6.293 1.359 ( 5.350 -0.000 -5.851) 7.928 1.544 ( 5.368 0.000 2.631) 5.978 1.564 ( 2.196 -0.000 0.513) 2.255 1.729 ( 12.004 -0.000 3.067) 12.389 1.860 ( 1.762 -0.000 -0.827) 1.946 1.897 ( -3.026 0.000 -0.361) 3.047 2.392 ( 0.453 0.000 0.437) 0.629 2.540 ( -10.799 0.000 -0.131) 10.800 2.666 ( 3.324 -0.000 -0.157) 3.328 2.711 ( 1.406 -0.000 -6.283) 6.438 2.816 ( 0.682 0.000 4.744) 4.793 3.273 ( 3.581 -0.000 -8.298) 9.038 3.367 ( 0.734 0.000 1.617) 1.776 3.384 ( 2.427 -0.000 0.529) 2.484 3.419 ( 8.526 -0.000 0.633) 8.550 3.457 ( 7.419 -0.000 -0.437) 7.432 3.524 ( 4.326 -0.000 0.135) 4.328 3.695 ( 10.150 -0.000 -3.398) 10.704 3.845 ( 8.456 -0.000 -0.092) 8.457 4.242 ( -2.117 0.000 0.265) 2.134 4.253 ( 10.384 -0.000 -2.084) 10.591 4.281 ( -1.053 0.000 0.109) 1.059 4.583 ( -8.904 0.000 -0.609) 8.925 4.862 ( -5.262 0.000 2.420) 5.792 5.120 ( -7.285 -0.000 -4.208) 8.413 5.935 ( 28.127 -0.000 -0.691) 28.135 6.403 ( 30.597 -0.000 2.787) 30.724 7.268 ( -0.962 0.000 0.195) 0.981 7.301 ( -0.951 0.000 0.131) 0.960 7.596 ( 2.605 -0.000 0.672) 2.690 7.943 ( 2.151 -0.000 -14.770) 14.926 8.444 ( -8.318 0.000 7.437) 11.157 8.838 ( -12.201 0.000 2.075) 12.376 ======================= Grid point 50 (23/57) ======================= q-point: ( 0.10 -0.60 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 2.226 0.000) 2.226 1.452 ( -0.000 1.681 0.000) 1.681 1.555 ( 0.000 0.686 0.000) 0.686 1.564 ( 0.000 1.267 -0.000) 1.267 1.647 ( 0.000 0.782 -0.000) 0.782 1.682 ( 0.000 0.733 0.000) 0.733 1.740 ( 0.000 -0.637 0.000) 0.637 1.749 ( 0.000 0.396 -0.000) 0.396 1.908 ( 0.000 -4.303 0.000) 4.303 2.248 ( 0.000 -1.992 0.000) 1.992 2.587 ( 0.000 -1.519 -0.000) 1.519 2.685 ( 0.000 -3.372 -0.000) 3.372 2.709 ( 0.000 -7.158 0.000) 7.158 2.859 ( 0.000 4.729 0.000) 4.729 2.963 ( 0.000 -16.498 0.000) 16.498 2.981 ( 0.000 -17.561 0.000) 17.561 3.230 ( 0.000 11.030 0.000) 11.030 3.504 ( 0.000 -3.354 0.000) 3.354 3.848 ( 0.000 10.897 0.000) 10.897 4.027 ( 0.000 0.637 0.000) 0.637 4.144 ( 0.000 2.740 -0.000) 2.740 4.283 ( 0.000 5.384 -0.000) 5.384 4.307 ( 0.000 10.684 0.000) 10.684 4.519 ( 0.000 -2.806 0.000) 2.806 4.597 ( 0.000 -0.504 0.000) 0.504 4.867 ( 0.000 8.515 0.000) 8.515 4.887 ( 0.000 5.802 -0.000) 5.802 4.996 ( 0.000 16.757 0.000) 16.757 6.279 ( 0.000 0.908 0.000) 0.908 6.655 ( 0.000 1.791 -0.000) 1.791 7.584 ( 0.000 1.921 0.000) 1.921 7.704 ( 0.000 9.409 0.000) 9.409 7.964 ( 0.000 1.156 0.000) 1.156 7.977 ( 0.000 -1.715 0.000) 1.715 8.177 ( 0.000 9.428 -0.000) 9.428 8.482 ( 0.000 3.376 0.000) 3.376 ======================= Grid point 52 (24/57) ======================= q-point: ( 0.10 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 2.542 11.451 0.000) 11.730 1.177 ( 3.847 15.165 0.000) 15.646 1.349 ( 3.438 5.626 0.000) 6.593 1.444 ( 0.923 2.131 0.000) 2.323 1.512 ( 0.553 5.622 0.000) 5.649 1.563 ( 0.528 2.472 0.000) 2.528 1.705 ( 1.851 12.787 0.000) 12.920 1.861 ( -1.965 -2.092 -0.000) 2.870 1.886 ( -0.282 -2.007 -0.000) 2.027 2.518 ( 5.021 -5.023 -0.000) 7.102 2.558 ( 6.724 -6.270 -0.000) 9.194 2.651 ( -0.630 0.398 0.000) 0.745 2.737 ( -1.269 -0.208 0.000) 1.286 2.913 ( 9.183 4.393 -0.000) 10.180 3.080 ( -14.920 -0.760 0.000) 14.939 3.199 ( -11.560 4.116 0.000) 12.271 3.248 ( -9.206 0.557 0.000) 9.223 3.445 ( -4.664 8.454 0.000) 9.655 3.665 ( 11.625 9.060 -0.000) 14.738 3.670 ( 12.437 -1.254 -0.000) 12.501 3.833 ( 9.776 12.148 0.000) 15.593 3.834 ( 1.509 7.913 0.000) 8.056 4.278 ( -0.955 10.922 0.000) 10.964 4.459 ( 17.918 -2.106 -0.000) 18.042 4.565 ( 23.047 -1.199 -0.000) 23.079 4.579 ( 2.125 -7.658 -0.000) 7.947 4.825 ( -0.819 -5.449 -0.000) 5.510 5.154 ( -1.410 -7.840 -0.000) 7.966 5.929 ( -0.987 22.533 0.000) 22.554 6.315 ( -4.384 27.318 0.000) 27.667 7.220 ( -3.045 3.972 0.000) 5.004 7.227 ( -5.968 3.210 0.000) 6.776 7.606 ( 0.517 2.288 0.000) 2.346 8.211 ( -1.253 -6.431 -0.000) 6.552 8.332 ( 7.517 -0.490 -0.000) 7.533 8.839 ( 2.036 -12.141 -0.000) 12.311 ======================= Grid point 53 (25/57) ======================= q-point: ( 0.10 -0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -3.532 2.009 -0.316) 4.076 1.497 ( -0.596 2.952 -0.297) 3.026 1.545 ( -2.701 2.308 -0.096) 3.554 1.577 ( -1.771 1.715 0.892) 2.621 1.596 ( -5.993 1.657 1.195) 6.332 1.647 ( -2.073 0.900 -0.346) 2.286 1.750 ( 1.426 -0.861 0.603) 1.771 1.801 ( 2.761 -1.006 -0.664) 3.013 1.836 ( 0.521 -2.319 -0.256) 2.391 2.278 ( 7.320 -2.299 -0.757) 7.709 2.457 ( 1.296 -12.907 -0.354) 12.976 2.593 ( 1.704 0.451 0.289) 1.786 2.625 ( 3.216 -6.712 0.933) 7.501 2.689 ( -0.085 -9.295 -0.384) 9.303 2.693 ( 4.350 -12.497 -0.062) 13.232 3.077 ( 0.990 10.679 0.091) 10.725 3.341 ( -6.154 0.395 1.779) 6.418 3.441 ( -2.760 5.305 -0.627) 6.013 3.982 ( -4.099 1.794 0.043) 4.475 4.061 ( 0.024 8.861 1.826) 9.048 4.158 ( 0.092 0.555 0.713) 0.908 4.355 ( -6.380 0.139 1.117) 6.478 4.415 ( -0.295 3.543 -0.232) 3.563 4.451 ( -4.567 6.791 0.145) 8.185 4.645 ( 5.188 -3.191 -2.187) 6.471 4.881 ( 5.545 -3.101 1.610) 6.554 4.975 ( 3.053 -6.410 0.348) 7.109 5.071 ( 4.327 -7.800 -0.019) 8.920 6.559 ( -7.525 26.560 -0.104) 27.605 6.911 ( -7.184 24.947 -1.116) 25.985 7.531 ( -20.310 5.545 -0.363) 21.057 7.590 ( -6.332 3.901 -1.499) 7.587 7.710 ( -15.313 1.816 1.099) 15.459 8.037 ( 2.007 0.642 4.093) 4.604 8.470 ( 8.683 0.714 -1.208) 8.796 8.651 ( 9.379 -1.763 -0.941) 9.590 ======================= Grid point 54 (26/57) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 2.412 5.553 0.000) 6.054 1.429 ( 2.927 3.428 0.000) 4.508 1.514 ( 1.287 2.282 0.000) 2.620 1.549 ( 3.096 5.087 0.000) 5.954 1.598 ( -0.125 5.020 0.000) 5.022 1.619 ( 0.799 1.854 0.000) 2.019 1.786 ( -1.497 -1.857 -0.000) 2.386 1.793 ( -0.443 -3.272 -0.000) 3.302 1.875 ( -1.703 2.173 0.000) 2.761 2.318 ( -2.090 -6.842 -0.000) 7.154 2.608 ( -1.409 -1.564 -0.000) 2.106 2.697 ( -2.117 -0.433 0.000) 2.161 2.705 ( -7.518 -0.421 0.000) 7.530 2.858 ( 3.548 0.042 -0.000) 3.548 2.964 ( -15.837 0.915 0.000) 15.864 2.987 ( -13.338 -2.501 0.000) 13.570 3.198 ( 10.630 3.052 -0.000) 11.059 3.478 ( -4.251 3.890 0.000) 5.762 3.877 ( 11.215 -1.620 -0.000) 11.331 3.950 ( 2.096 5.369 0.000) 5.764 4.088 ( 6.931 6.102 -0.000) 9.234 4.252 ( 11.269 6.282 -0.000) 12.902 4.369 ( 0.114 -6.898 -0.000) 6.899 4.432 ( -2.304 7.731 0.000) 8.067 4.663 ( -1.330 -6.070 -0.000) 6.214 4.897 ( 16.902 -1.763 -0.000) 16.994 4.958 ( -2.216 -6.692 -0.000) 7.049 5.015 ( 16.806 -1.368 -0.000) 16.861 6.210 ( 3.460 7.178 0.000) 7.969 6.583 ( 2.545 7.758 0.000) 8.165 7.434 ( 4.314 18.424 0.000) 18.922 7.486 ( 4.547 11.891 0.000) 12.731 7.705 ( 0.581 11.517 0.000) 11.532 8.099 ( -0.696 -4.192 -0.000) 4.250 8.369 ( 6.794 -9.943 -0.000) 12.043 8.626 ( 2.427 -12.504 -0.000) 12.738 ======================= Grid point 56 (27/57) ======================= q-point: ( 0.10 -0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 1.367 -1.571 -0.000) 2.082 1.485 ( 1.250 1.879 0.000) 2.257 1.572 ( 1.625 0.666 -0.000) 1.756 1.603 ( 1.612 -0.459 -0.000) 1.676 1.654 ( 1.283 -1.399 -0.000) 1.899 1.712 ( 0.436 -3.926 -0.000) 3.950 1.728 ( 0.528 3.207 0.000) 3.250 1.735 ( -1.699 0.923 0.000) 1.933 1.830 ( -3.443 0.171 0.000) 3.447 2.204 ( -2.570 0.483 0.000) 2.614 2.447 ( -13.061 0.259 0.000) 13.064 2.564 ( -2.974 -0.023 0.000) 2.974 2.593 ( -7.685 -0.733 0.000) 7.720 2.648 ( -14.669 0.041 0.000) 14.670 2.701 ( -7.016 0.330 0.000) 7.024 3.063 ( 11.223 -0.125 -0.000) 11.223 3.429 ( -3.200 -1.621 0.000) 3.587 3.449 ( 9.887 0.911 -0.000) 9.928 4.042 ( 1.029 0.427 -0.000) 1.114 4.056 ( 9.704 -1.051 -0.000) 9.760 4.129 ( -1.981 -0.931 0.000) 2.189 4.421 ( 6.570 0.391 -0.000) 6.582 4.452 ( -0.854 -2.919 -0.000) 3.041 4.493 ( 4.951 0.231 -0.000) 4.957 4.572 ( -1.762 3.047 0.000) 3.520 4.821 ( -3.486 -0.930 0.000) 3.608 4.943 ( -7.117 -0.343 0.000) 7.125 5.023 ( -10.327 0.007 0.000) 10.327 6.626 ( 28.661 0.124 -0.000) 28.661 6.974 ( 26.087 0.604 -0.000) 26.094 7.614 ( 1.708 0.752 -0.000) 1.866 7.845 ( 5.163 4.074 -0.000) 6.577 7.950 ( -0.814 -6.593 -0.000) 6.643 7.990 ( 1.416 -1.021 -0.000) 1.746 8.309 ( 3.156 1.224 -0.000) 3.385 8.527 ( 0.633 0.885 0.000) 1.088 ======================= Grid point 59 (28/57) ======================= q-point: ( 0.10 0.90 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 1.740 -1.740 -0.000) 2.460 1.518 ( -0.794 0.794 0.000) 1.123 1.610 ( 1.310 -1.310 -0.000) 1.853 1.614 ( 2.323 -2.323 -0.000) 3.285 1.616 ( 3.253 -3.253 -0.000) 4.601 1.676 ( 2.191 -2.191 -0.000) 3.099 1.721 ( -1.008 1.008 0.000) 1.426 1.772 ( -1.785 1.785 0.000) 2.524 1.800 ( -2.185 2.185 0.000) 3.091 2.232 ( -5.931 5.931 0.000) 8.388 2.264 ( -3.806 3.806 0.000) 5.383 2.437 ( -7.644 7.644 0.000) 10.811 2.486 ( -7.739 7.739 0.000) 10.945 2.582 ( -0.572 0.572 0.000) 0.809 2.641 ( 0.003 -0.003 -0.000) 0.004 3.259 ( 4.586 -4.586 -0.000) 6.486 3.299 ( 1.994 -1.994 -0.000) 2.820 3.572 ( 4.326 -4.326 -0.000) 6.118 4.023 ( 2.518 -2.518 -0.000) 3.561 4.126 ( -1.984 1.984 0.000) 2.805 4.180 ( 4.905 -4.905 -0.000) 6.937 4.361 ( 2.016 -2.016 -0.000) 2.852 4.495 ( 3.029 -3.029 -0.000) 4.283 4.535 ( 0.340 -0.340 -0.000) 0.481 4.612 ( -1.144 1.144 0.000) 1.617 4.797 ( -7.430 7.430 0.000) 10.508 4.809 ( -2.771 2.771 0.000) 3.918 4.879 ( -8.983 8.983 0.000) 12.703 7.027 ( 16.462 -16.462 -0.000) 23.280 7.351 ( 12.490 -12.490 -0.000) 17.663 7.683 ( 4.046 -4.046 -0.000) 5.722 7.695 ( 11.440 -11.440 -0.000) 16.179 7.798 ( 10.750 -10.750 -0.000) 15.202 8.008 ( -0.642 0.642 0.000) 0.909 8.422 ( -6.569 6.569 0.000) 9.290 8.581 ( -5.571 5.571 0.000) 7.879 ======================= Grid point 65 (29/57) ======================= q-point: ( 0.10 0.40 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 6.543 -12.992 5.071) 15.406 0.942 ( 6.250 -14.069 5.007) 16.188 1.187 ( 3.292 -6.948 -3.643) 8.508 1.269 ( 4.390 -8.161 -7.091) 11.669 1.402 ( 3.226 -8.752 2.822) 9.745 1.533 ( 1.051 -1.930 1.321) 2.564 1.540 ( 4.250 -8.708 6.310) 11.564 1.815 ( 0.665 -2.469 -5.367) 5.945 1.938 ( -2.275 3.055 0.665) 3.867 2.526 ( 12.628 -0.550 0.048) 12.640 2.610 ( 1.588 -0.592 -3.542) 3.927 2.662 ( 0.647 -3.254 -4.680) 5.737 2.775 ( 2.300 0.776 1.731) 2.981 2.856 ( 2.462 4.789 1.620) 5.623 3.066 ( -5.581 -5.253 -5.310) 9.324 3.135 ( -9.069 -1.806 -0.260) 9.251 3.155 ( -6.978 -9.069 -2.138) 11.641 3.254 ( -5.887 0.458 0.435) 5.920 3.483 ( 10.515 -8.437 -0.565) 13.494 3.560 ( 8.669 -8.785 -0.402) 12.348 3.683 ( 1.968 -7.218 0.098) 7.482 3.705 ( 11.906 -1.152 0.179) 11.963 4.020 ( 0.340 -12.380 -1.062) 12.430 4.487 ( 18.622 0.648 0.122) 18.634 4.551 ( 20.246 -1.706 -0.409) 20.322 4.695 ( -0.460 1.547 -0.328) 1.647 4.939 ( -1.686 3.684 1.728) 4.405 5.113 ( -0.005 -11.439 -0.839) 11.470 5.454 ( 2.865 -19.432 -6.418) 20.664 5.962 ( -3.228 -5.532 -0.375) 6.416 7.192 ( -6.510 0.373 0.163) 6.522 7.202 ( -8.747 0.587 -0.036) 8.767 7.582 ( 2.625 -2.140 2.149) 4.011 7.940 ( 6.358 -5.323 -17.225) 19.117 8.602 ( -1.257 6.962 10.146) 12.369 9.034 ( 0.671 5.517 0.873) 5.626 ======================= Grid point 68 (30/57) ======================= q-point: ( 0.15 -0.15 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -12.412 0.000 0.000) 12.412 1.138 ( -17.276 0.000 0.000) 17.276 1.311 ( -5.489 0.000 0.000) 5.489 1.435 ( -2.179 0.000 0.000) 2.179 1.506 ( -6.494 0.000 0.000) 6.494 1.557 ( -2.516 0.000 0.000) 2.516 1.686 ( -16.729 0.000 0.000) 16.729 1.885 ( 2.535 -0.000 -0.000) 2.535 1.890 ( 2.229 -0.000 -0.000) 2.229 2.386 ( -0.586 0.000 0.000) 0.586 2.549 ( 11.608 -0.000 -0.000) 11.608 2.667 ( -3.302 0.000 0.000) 3.302 2.745 ( -0.020 0.000 0.000) 0.020 2.798 ( -2.031 0.000 0.000) 2.031 3.346 ( 0.938 -0.000 -0.000) 0.938 3.372 ( -1.678 0.000 0.000) 1.678 3.378 ( -2.629 0.000 0.000) 2.629 3.398 ( -8.341 0.000 0.000) 8.341 3.462 ( -7.386 0.000 0.000) 7.386 3.522 ( -4.224 0.000 0.000) 4.224 3.762 ( -12.272 0.000 0.000) 12.272 3.823 ( -7.924 0.000 0.000) 7.924 4.239 ( 2.081 -0.000 -0.000) 2.081 4.280 ( 1.010 -0.000 -0.000) 1.010 4.290 ( -11.278 0.000 0.000) 11.278 4.580 ( 8.631 -0.000 -0.000) 8.631 4.835 ( 5.854 -0.000 -0.000) 5.854 5.168 ( 7.943 -0.000 -0.000) 7.943 5.945 ( -25.959 0.000 0.000) 25.959 6.368 ( -31.043 0.000 0.000) 31.043 7.266 ( 0.914 -0.000 -0.000) 0.914 7.300 ( 0.917 -0.000 -0.000) 0.917 7.598 ( -3.098 0.000 0.000) 3.098 8.223 ( 7.284 -0.000 -0.000) 7.284 8.243 ( -0.233 0.000 0.000) 0.233 8.813 ( 12.552 -0.000 -0.000) 12.552 ======================= Grid point 69 (31/57) ======================= q-point: ( 0.15 0.35 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 14.204 0.000 7.680) 16.148 0.864 ( 17.047 -0.000 2.582) 17.242 1.154 ( 7.595 -0.000 -2.626) 8.036 1.216 ( 12.467 -0.000 -7.155) 14.374 1.359 ( 12.945 -0.000 5.616) 14.110 1.503 ( 6.891 0.000 5.075) 8.558 1.521 ( 1.987 0.000 1.025) 2.236 1.808 ( 3.550 -0.000 -6.738) 7.617 1.968 ( -3.804 0.000 0.936) 3.917 2.377 ( 0.931 0.000 0.644) 1.132 2.588 ( 4.217 -0.000 -0.181) 4.221 2.636 ( 1.720 -0.000 -8.092) 8.273 2.744 ( 4.376 0.000 3.210) 5.427 2.842 ( -11.924 0.000 1.245) 11.989 3.119 ( 14.061 -0.000 -12.779) 19.000 3.257 ( 6.091 -0.000 -0.604) 6.121 3.311 ( 4.622 -0.000 0.409) 4.641 3.330 ( 4.915 -0.000 -0.105) 4.916 3.357 ( 1.407 -0.000 0.195) 1.421 3.466 ( 1.642 -0.000 0.009) 1.642 3.510 ( 5.243 -0.000 2.458) 5.790 3.672 ( 8.300 -0.000 0.178) 8.302 4.019 ( 12.962 -0.000 -1.216) 13.019 4.274 ( -1.118 0.000 0.314) 1.161 4.296 ( -0.459 0.000 0.177) 0.492 4.705 ( -2.032 0.000 -0.673) 2.141 4.955 ( -4.087 0.000 1.645) 4.406 5.115 ( 13.342 -0.000 -0.290) 13.345 5.432 ( 20.710 -0.000 -6.765) 21.787 6.004 ( 3.169 -0.000 -1.131) 3.364 7.287 ( -0.939 0.000 0.262) 0.975 7.321 ( -0.928 0.000 0.179) 0.945 7.537 ( 3.781 -0.000 0.604) 3.829 7.848 ( 8.647 -0.000 -17.429) 19.456 8.621 ( -10.930 0.000 10.286) 15.009 9.019 ( -5.803 0.000 1.149) 5.915 ======================= Grid point 75 (32/57) ======================= q-point: ( 0.15 -0.65 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.000 1.217 -0.000) 1.217 1.485 ( -0.000 1.364 0.000) 1.364 1.578 ( 0.000 1.650 0.000) 1.650 1.592 ( 0.000 1.636 -0.000) 1.636 1.667 ( 0.000 1.414 0.000) 1.414 1.691 ( 0.000 0.194 0.000) 0.194 1.732 ( 0.000 -0.165 0.000) 0.165 1.748 ( 0.000 -0.495 0.000) 0.495 1.827 ( 0.000 -3.721 0.000) 3.721 2.203 ( 0.000 -2.416 0.000) 2.416 2.444 ( 0.000 -13.262 0.000) 13.262 2.577 ( 0.000 0.374 -0.000) 0.374 2.585 ( 0.000 -10.652 0.000) 10.652 2.648 ( 0.000 -14.614 0.000) 14.614 2.700 ( 0.000 -7.387 0.000) 7.387 3.065 ( 0.000 11.231 0.000) 11.231 3.405 ( 0.000 1.960 -0.000) 1.960 3.470 ( 0.000 4.437 0.000) 4.437 4.042 ( 0.000 0.953 -0.000) 0.953 4.051 ( 0.000 9.161 0.000) 9.161 4.134 ( 0.000 -1.208 -0.000) 1.208 4.421 ( 0.000 6.462 0.000) 6.462 4.456 ( 0.000 -1.458 0.000) 1.458 4.497 ( 0.000 6.388 0.000) 6.388 4.567 ( 0.000 -2.450 0.000) 2.450 4.821 ( 0.000 -3.485 0.000) 3.485 4.943 ( 0.000 -7.121 0.000) 7.121 5.023 ( 0.000 -10.324 0.000) 10.324 6.626 ( 0.000 28.663 0.000) 28.663 6.974 ( 0.000 26.082 -0.000) 26.082 7.613 ( 0.000 1.719 0.000) 1.719 7.847 ( 0.000 5.232 0.000) 5.232 7.949 ( 0.000 -0.928 0.000) 0.928 7.990 ( 0.000 1.446 0.000) 1.446 8.309 ( 0.000 3.152 0.000) 3.152 8.527 ( 0.000 0.639 0.000) 0.639 ======================= Grid point 77 (33/57) ======================= q-point: ( 0.15 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 1.538 6.209 0.000) 6.397 1.392 ( 0.687 4.621 0.000) 4.672 1.481 ( 3.447 8.444 0.000) 9.120 1.496 ( 0.559 2.985 0.000) 3.037 1.603 ( -0.270 4.149 0.000) 4.158 1.607 ( 0.447 1.841 0.000) 1.895 1.802 ( -0.402 -5.033 -0.000) 5.049 1.814 ( -1.196 -2.608 -0.000) 2.869 1.915 ( -2.498 6.784 0.000) 7.229 2.351 ( -1.165 -6.737 -0.000) 6.837 2.546 ( 12.208 0.315 -0.000) 12.212 2.650 ( -3.030 -0.410 0.000) 3.058 2.731 ( -1.221 -0.243 0.000) 1.245 2.979 ( 10.760 2.160 -0.000) 10.975 3.067 ( -14.758 -0.443 0.000) 14.764 3.263 ( -12.344 0.738 0.000) 12.366 3.287 ( -15.929 4.189 0.000) 16.470 3.560 ( -3.723 3.360 0.000) 5.015 3.642 ( 12.277 -1.359 -0.000) 12.352 3.840 ( 10.615 8.316 -0.000) 13.484 3.973 ( 2.345 5.373 0.000) 5.863 4.021 ( 10.682 6.410 -0.000) 12.458 4.375 ( 1.362 -7.313 -0.000) 7.439 4.446 ( 20.279 -3.566 -0.000) 20.590 4.458 ( 3.018 5.870 0.000) 6.600 4.535 ( 17.137 -0.067 -0.000) 17.137 4.709 ( 1.100 -6.053 -0.000) 6.152 4.993 ( -1.182 -6.754 -0.000) 6.857 6.334 ( -10.442 15.687 0.000) 18.844 6.744 ( -14.236 12.805 0.000) 19.148 7.344 ( 4.652 8.375 0.000) 9.581 7.374 ( 7.127 10.266 0.000) 12.497 7.698 ( 0.225 8.966 0.000) 8.969 8.113 ( -0.625 -3.983 -0.000) 4.032 8.220 ( 6.968 -10.696 -0.000) 12.766 8.567 ( 2.862 -13.827 -0.000) 14.120 ======================= Grid point 78 (34/57) ======================= q-point: ( 0.15 -0.65 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -1.702 1.702 -0.085) 2.409 1.517 ( 0.497 -0.497 -0.003) 0.703 1.590 ( -2.104 2.104 -1.016) 3.145 1.616 ( -1.620 1.620 0.501) 2.345 1.643 ( -2.796 2.796 1.094) 4.103 1.675 ( -2.021 2.021 -0.066) 2.858 1.732 ( 0.823 -0.823 0.705) 1.361 1.771 ( 1.976 -1.976 -0.387) 2.822 1.793 ( 2.042 -2.042 -0.199) 2.894 2.228 ( 4.247 -4.247 -2.808) 6.630 2.254 ( 5.185 -5.185 1.975) 7.594 2.439 ( 7.768 -7.768 0.156) 10.987 2.485 ( 7.704 -7.704 -0.042) 10.896 2.613 ( 0.323 -0.323 2.404) 2.447 2.616 ( 0.354 -0.354 -2.230) 2.286 3.247 ( -4.446 4.446 -1.062) 6.377 3.328 ( -1.471 1.471 2.593) 3.324 3.558 ( -4.497 4.497 -0.934) 6.428 4.024 ( -2.419 2.419 0.073) 3.422 4.130 ( 2.019 -2.019 0.588) 2.915 4.209 ( -4.266 4.266 2.070) 6.379 4.358 ( -1.901 1.901 -0.256) 2.701 4.487 ( -2.779 2.779 -0.572) 3.971 4.554 ( -0.536 0.536 1.323) 1.525 4.581 ( 0.595 -0.595 -2.546) 2.682 4.798 ( 7.427 -7.427 0.045) 10.504 4.825 ( 3.368 -3.368 1.329) 4.945 4.878 ( 8.963 -8.963 -0.059) 12.676 7.023 ( -16.471 16.471 -0.278) 23.295 7.335 ( -12.773 12.773 -1.379) 18.117 7.691 ( -4.316 4.316 0.712) 6.145 7.694 ( -11.440 11.440 -0.069) 16.179 7.798 ( -10.773 10.773 0.022) 15.235 8.033 ( 1.683 -1.683 2.106) 3.178 8.415 ( 6.327 -6.327 -0.604) 8.968 8.574 ( 5.340 -5.340 -0.572) 7.573 ======================= Grid point 79 (35/57) ======================= q-point: ( 0.15 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 2.248 1.318 -0.000) 2.606 1.450 ( 1.668 -0.789 -0.000) 1.846 1.549 ( 0.716 0.544 -0.000) 0.899 1.575 ( 1.272 -1.761 -0.000) 2.173 1.635 ( 0.664 -0.720 -0.000) 0.980 1.700 ( 0.850 -4.820 -0.000) 4.895 1.717 ( 0.511 4.217 0.000) 4.248 1.765 ( -1.135 0.973 0.000) 1.495 1.904 ( -4.121 0.509 0.000) 4.152 2.250 ( -2.043 0.214 0.000) 2.054 2.585 ( -1.557 -0.684 0.000) 1.701 2.690 ( -2.669 -0.175 0.000) 2.674 2.704 ( -7.604 0.291 0.000) 7.610 2.857 ( 4.579 -0.231 -0.000) 4.585 2.964 ( -16.534 0.310 0.000) 16.537 2.981 ( -17.586 0.216 0.000) 17.588 3.234 ( 11.497 0.789 -0.000) 11.524 3.497 ( -3.487 -2.216 0.000) 4.132 3.853 ( 10.732 -0.554 -0.000) 10.746 4.024 ( 0.782 0.793 0.000) 1.113 4.143 ( 2.687 -0.314 -0.000) 2.706 4.285 ( 5.214 -0.637 -0.000) 5.253 4.306 ( 10.644 -1.064 -0.000) 10.697 4.511 ( -2.213 -3.844 -0.000) 4.436 4.605 ( -0.992 4.678 0.000) 4.782 4.867 ( 8.621 -1.097 -0.000) 8.691 4.887 ( 5.705 -0.006 -0.000) 5.705 4.996 ( 16.736 -0.226 -0.000) 16.738 6.279 ( 0.904 0.203 -0.000) 0.926 6.655 ( 1.794 0.381 -0.000) 1.834 7.585 ( 1.936 1.825 -0.000) 2.661 7.704 ( 9.381 2.232 -0.000) 9.642 7.965 ( 1.099 -3.396 -0.000) 3.569 7.976 ( -1.691 -6.438 -0.000) 6.656 8.177 ( 9.509 3.591 -0.000) 10.164 8.483 ( 3.343 1.595 -0.000) 3.704 ======================= Grid point 82 (36/57) ======================= q-point: (-0.85 -0.15 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 1.657 -3.063 -0.000) 3.483 1.500 ( 3.123 -0.629 -0.000) 3.185 1.555 ( 2.649 -2.725 -0.000) 3.800 1.555 ( 3.421 -4.142 -0.000) 5.372 1.587 ( 0.236 -4.303 -0.000) 4.309 1.651 ( 0.675 -2.008 -0.000) 2.118 1.742 ( -0.980 1.253 0.000) 1.591 1.800 ( -1.083 2.312 0.000) 2.553 1.846 ( -2.427 1.088 0.000) 2.659 2.288 ( -2.124 7.757 0.000) 8.042 2.464 ( -13.139 1.465 0.000) 13.221 2.579 ( -0.007 1.308 0.000) 1.308 2.620 ( -6.141 2.994 0.000) 6.832 2.694 ( -12.646 4.493 0.000) 13.421 2.695 ( -8.869 -0.337 0.000) 8.875 3.074 ( 10.998 1.114 -0.000) 11.054 3.332 ( -2.745 -7.686 -0.000) 8.162 3.439 ( 8.832 -1.984 -0.000) 9.052 3.984 ( 1.370 -4.539 -0.000) 4.741 4.039 ( 8.721 -1.187 -0.000) 8.801 4.148 ( 0.257 0.268 0.000) 0.371 4.344 ( 1.090 -6.038 -0.000) 6.136 4.415 ( 4.458 -0.117 -0.000) 4.460 4.451 ( 5.991 -4.587 -0.000) 7.545 4.671 ( -3.299 5.345 0.000) 6.281 4.861 ( -2.813 4.375 0.000) 5.202 4.972 ( -6.562 3.161 0.000) 7.283 5.071 ( -7.711 4.345 0.000) 8.851 6.560 ( 26.658 -7.576 -0.000) 27.713 6.924 ( 25.175 -6.433 -0.000) 25.984 7.536 ( 5.282 -20.984 -0.000) 21.639 7.610 ( 2.524 -5.433 -0.000) 5.990 7.697 ( 2.419 -15.385 -0.000) 15.573 7.988 ( 2.074 0.439 -0.000) 2.120 8.484 ( 0.295 9.155 0.000) 9.160 8.661 ( -2.009 9.591 0.000) 9.800 ======================= Grid point 91 (37/57) ======================= q-point: ( 0.15 0.35 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 12.828 -12.828 4.391) 18.666 0.712 ( 8.579 -8.579 13.234) 17.954 1.003 ( 15.939 -15.939 -0.364) 22.544 1.064 ( 4.896 -4.896 -4.089) 8.041 1.226 ( 8.488 -8.488 4.828) 12.938 1.452 ( 0.889 -0.889 1.058) 1.643 1.502 ( 1.189 -1.189 1.536) 2.278 1.760 ( 2.699 -2.699 -9.157) 9.921 2.003 ( -3.425 3.425 1.860) 5.188 2.492 ( 6.188 -6.188 0.755) 8.783 2.566 ( 6.638 -6.638 -6.622) 11.488 2.575 ( 3.418 -3.418 -0.289) 4.842 2.634 ( 3.164 -3.164 -3.785) 5.861 2.840 ( 7.998 -7.998 -5.286) 12.484 3.099 ( -6.583 6.583 0.780) 9.343 3.129 ( -7.150 7.150 2.321) 10.375 3.152 ( -2.579 2.579 -0.610) 3.697 3.280 ( -2.513 2.513 0.267) 3.564 3.340 ( 6.133 -6.133 -0.250) 8.676 3.411 ( 5.429 -5.429 0.459) 7.691 3.569 ( 3.954 -3.954 -0.067) 5.592 3.669 ( 5.171 -5.171 -0.285) 7.319 3.800 ( 7.189 -7.189 0.054) 10.167 4.456 ( 8.279 -8.279 0.360) 11.713 4.462 ( 8.276 -8.276 0.188) 11.705 4.563 ( 8.825 -8.825 -1.073) 12.527 4.866 ( 6.598 -6.598 1.785) 9.501 4.995 ( -1.828 1.828 -0.024) 2.585 5.189 ( 7.780 -7.780 -11.538) 15.943 6.070 ( -10.213 10.213 -6.592) 15.877 7.230 ( -3.542 3.542 0.246) 5.016 7.249 ( -4.318 4.318 0.230) 6.110 7.517 ( 4.690 -4.690 0.701) 6.670 7.763 ( 11.695 -11.695 -15.471) 22.647 8.775 ( -9.398 9.398 10.774) 17.109 9.087 ( -0.601 0.601 0.068) 0.852 ======================= Grid point 92 (38/57) ======================= q-point: ( 0.20 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -6.380 0.000 0.000) 6.380 1.394 ( -2.682 0.000 0.000) 2.682 1.436 ( -11.915 0.000 0.000) 11.915 1.491 ( -3.317 0.000 0.000) 3.317 1.603 ( -1.863 0.000 0.000) 1.863 1.606 ( -4.154 0.000 0.000) 4.154 1.807 ( 5.959 -0.000 -0.000) 5.959 1.827 ( 3.212 -0.000 -0.000) 3.212 1.954 ( -9.750 0.000 0.000) 9.750 2.363 ( 6.756 -0.000 -0.000) 6.756 2.393 ( -0.159 0.000 0.000) 0.159 2.716 ( -1.608 0.000 0.000) 1.608 2.741 ( 0.268 -0.000 -0.000) 0.268 2.825 ( -0.568 0.000 0.000) 0.568 3.309 ( 1.600 -0.000 -0.000) 1.600 3.410 ( -0.867 0.000 0.000) 0.867 3.412 ( -1.479 0.000 0.000) 1.479 3.572 ( -8.534 0.000 0.000) 8.534 3.602 ( -5.983 0.000 0.000) 5.983 3.614 ( -4.204 0.000 0.000) 4.204 3.904 ( -2.808 0.000 0.000) 2.808 3.958 ( -5.051 0.000 0.000) 5.051 4.192 ( 2.325 -0.000 -0.000) 2.325 4.257 ( 1.149 -0.000 -0.000) 1.149 4.393 ( 9.206 -0.000 -0.000) 9.206 4.490 ( -8.984 0.000 0.000) 8.984 4.708 ( 6.850 -0.000 -0.000) 6.850 5.004 ( 6.806 -0.000 -0.000) 6.806 6.463 ( -23.228 0.000 0.000) 23.228 6.956 ( -24.359 0.000 0.000) 24.359 7.251 ( 0.546 -0.000 -0.000) 0.546 7.285 ( 0.560 -0.000 -0.000) 0.560 7.695 ( -7.901 0.000 0.000) 7.901 8.120 ( 3.594 -0.000 -0.000) 3.594 8.142 ( 10.150 -0.000 -0.000) 10.150 8.535 ( 13.822 -0.000 -0.000) 13.822 ======================= Grid point 93 (39/57) ======================= q-point: ( 0.20 0.30 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 19.045 -0.000 4.656) 19.606 0.605 ( 13.980 0.000 12.853) 18.991 0.820 ( 20.671 -0.000 8.787) 22.461 1.014 ( 5.876 -0.000 -3.506) 6.842 1.120 ( 12.127 -0.000 3.130) 12.524 1.454 ( -0.772 0.000 0.292) 0.825 1.489 ( 1.207 0.000 1.420) 1.863 1.729 ( 3.997 -0.000 -11.155) 11.850 2.049 ( -4.400 0.000 2.273) 4.952 2.359 ( 0.811 0.000 0.785) 1.128 2.513 ( 3.026 -0.000 -0.191) 3.032 2.531 ( 11.479 -0.000 -4.469) 12.319 2.606 ( 7.082 -0.000 -2.373) 7.469 2.806 ( 9.212 -0.000 -10.561) 14.014 3.119 ( -13.238 0.000 1.660) 13.342 3.212 ( -0.236 -0.000 -0.464) 0.521 3.234 ( 2.682 -0.000 -0.148) 2.686 3.258 ( 2.493 -0.000 0.491) 2.541 3.324 ( -0.133 0.000 0.376) 0.398 3.446 ( 0.520 -0.000 0.015) 0.520 3.502 ( -2.965 0.000 3.998) 4.977 3.531 ( 5.606 -0.000 0.231) 5.611 3.757 ( 12.949 -0.000 0.171) 12.951 4.288 ( -0.399 0.000 0.344) 0.527 4.301 ( -0.093 0.000 0.226) 0.245 4.522 ( 19.051 -0.000 -0.317) 19.053 4.799 ( 16.845 -0.000 -3.411) 17.187 5.012 ( -0.517 -0.000 -2.057) 2.121 5.124 ( 8.941 -0.000 -8.258) 12.171 6.196 ( -15.928 -0.000 -8.715) 18.157 7.303 ( -0.570 0.000 0.303) 0.645 7.336 ( -0.563 0.000 0.210) 0.600 7.428 ( 7.441 -0.000 -0.389) 7.451 7.588 ( 16.720 -0.000 -14.071) 21.853 8.884 ( -12.268 0.000 9.361) 15.432 9.096 ( -5.582 0.000 0.876) 5.650 ======================= Grid point 101 (40/57) ======================= q-point: ( 0.20 -0.70 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.000 0.315 0.000) 0.315 1.499 ( -0.000 0.210 -0.000) 0.210 1.616 ( 0.000 1.963 -0.000) 1.963 1.625 ( 0.000 1.499 0.000) 1.499 1.694 ( -0.000 0.315 0.000) 0.315 1.699 ( 0.000 1.431 -0.000) 1.431 1.730 ( -0.000 -0.130 0.000) 0.130 1.732 ( 0.000 -0.905 -0.000) 0.905 1.765 ( -0.000 -2.420 0.000) 2.420 2.160 ( 0.000 -1.697 0.000) 1.697 2.226 ( 0.000 -8.113 -0.000) 8.113 2.359 ( 0.000 -9.215 0.000) 9.215 2.406 ( 0.000 -9.082 0.000) 9.082 2.596 ( 0.000 1.134 -0.000) 1.134 2.628 ( 0.000 -1.910 0.000) 1.910 3.265 ( 0.000 8.254 0.000) 8.254 3.374 ( 0.000 -1.798 -0.000) 1.798 3.602 ( 0.000 5.359 0.000) 5.359 4.064 ( 0.000 1.215 -0.000) 1.215 4.092 ( -0.000 -1.171 -0.000) 1.171 4.239 ( 0.000 8.086 0.000) 8.086 4.416 ( 0.000 -1.559 0.000) 1.559 4.482 ( 0.000 -3.056 0.000) 3.056 4.535 ( 0.000 2.019 0.000) 2.019 4.606 ( 0.000 3.772 0.000) 3.772 4.714 ( 0.000 -7.699 -0.000) 7.699 4.780 ( 0.000 -11.193 0.000) 11.193 4.793 ( 0.000 -4.169 0.000) 4.169 7.177 ( 0.000 23.121 0.000) 23.121 7.435 ( 0.000 13.285 0.000) 13.285 7.723 ( 0.000 13.475 0.000) 13.475 7.920 ( 0.000 2.236 0.000) 2.236 7.940 ( -0.000 -0.091 -0.000) 0.091 8.016 ( 0.000 1.072 -0.000) 1.072 8.286 ( 0.000 -5.725 0.000) 5.725 8.501 ( 0.000 -2.900 0.000) 2.900 ======================= Grid point 103 (41/57) ======================= q-point: ( 0.20 -0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 1.565 0.801 -0.000) 1.758 1.424 ( 0.898 -0.455 -0.000) 1.007 1.543 ( -0.093 0.573 0.000) 0.581 1.552 ( 1.010 -2.275 -0.000) 2.489 1.626 ( 0.320 -0.176 -0.000) 0.365 1.680 ( 1.001 -5.828 -0.000) 5.913 1.710 ( 0.118 5.359 0.000) 5.360 1.780 ( -0.423 0.376 0.000) 0.565 1.994 ( -4.941 1.123 0.000) 5.067 2.282 ( -1.145 0.048 0.000) 1.146 2.551 ( 11.878 0.125 -0.000) 11.879 2.637 ( -3.865 -0.904 0.000) 3.969 2.730 ( -1.418 0.125 0.000) 1.424 3.000 ( 11.748 0.072 -0.000) 11.748 3.063 ( -14.368 0.061 0.000) 14.369 3.273 ( -13.328 0.189 0.000) 13.329 3.338 ( -17.890 0.422 0.000) 17.895 3.561 ( -1.926 -3.211 -0.000) 3.745 3.638 ( 9.473 0.922 -0.000) 9.517 3.966 ( 12.371 1.819 -0.000) 12.504 4.014 ( 0.901 -0.664 -0.000) 1.119 4.076 ( 12.066 -1.211 -0.000) 12.126 4.264 ( -0.845 -1.360 -0.000) 1.601 4.416 ( 22.892 0.223 -0.000) 22.893 4.476 ( 18.599 -0.097 -0.000) 18.599 4.551 ( 0.313 -4.920 -0.000) 4.930 4.663 ( 2.420 4.873 0.000) 5.441 4.913 ( -1.141 -1.081 0.000) 1.572 6.494 ( -16.795 0.384 0.000) 16.800 6.856 ( -17.922 0.433 0.000) 17.927 7.472 ( 13.434 0.789 -0.000) 13.458 7.502 ( 7.777 2.353 -0.000) 8.125 7.925 ( 4.945 -17.634 -0.000) 18.314 7.997 ( 4.856 18.000 0.000) 18.643 8.010 ( -1.446 -6.869 -0.000) 7.019 8.420 ( 2.493 2.429 -0.000) 3.480 ======================= Grid point 106 (42/57) ======================= q-point: (-0.80 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 1.387 -3.679 -0.000) 3.931 1.427 ( 3.665 -3.528 -0.000) 5.087 1.486 ( 3.362 -6.689 -0.000) 7.486 1.501 ( 2.488 -5.079 -0.000) 5.655 1.599 ( -0.762 -2.513 -0.000) 2.626 1.637 ( 0.741 -1.782 -0.000) 1.930 1.758 ( -0.771 1.679 0.000) 1.848 1.816 ( -0.510 2.056 0.000) 2.119 1.898 ( -2.943 -1.098 0.000) 3.141 2.327 ( -1.748 7.386 0.000) 7.590 2.580 ( -0.628 0.118 0.000) 0.639 2.688 ( -2.582 -0.240 0.000) 2.594 2.716 ( -6.109 0.929 0.000) 6.179 2.851 ( 1.755 -0.238 -0.000) 1.771 2.967 ( -15.474 -1.223 0.000) 15.522 2.994 ( -13.236 2.539 0.000) 13.477 3.237 ( 10.868 -0.351 -0.000) 10.873 3.392 ( -3.121 -8.163 -0.000) 8.739 3.852 ( 9.980 0.062 -0.000) 9.980 3.963 ( 1.130 -5.674 -0.000) 5.785 4.084 ( 6.636 -6.183 -0.000) 9.071 4.220 ( 10.776 -6.841 -0.000) 12.765 4.353 ( 1.241 6.736 0.000) 6.849 4.399 ( -0.133 -6.659 -0.000) 6.660 4.725 ( -1.846 6.031 0.000) 6.308 4.887 ( 11.050 2.496 -0.000) 11.328 4.924 ( 3.207 3.701 0.000) 4.897 5.007 ( 17.325 1.056 -0.000) 17.357 6.214 ( 3.116 -7.406 -0.000) 8.035 6.603 ( 2.809 -6.325 -0.000) 6.921 7.448 ( 4.240 -19.534 -0.000) 19.989 7.549 ( 4.324 -14.822 -0.000) 15.439 7.668 ( 0.704 -6.139 -0.000) 6.179 7.940 ( 2.491 -1.058 -0.000) 2.707 8.426 ( 4.857 12.040 0.000) 12.983 8.661 ( 1.661 12.752 0.000) 12.860 ======================= Grid point 109 (43/57) ======================= q-point: ( 0.20 0.80 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 3.328 -3.328 -0.000) 4.706 1.452 ( 4.253 -4.253 -0.000) 6.015 1.452 ( 6.092 -6.092 -0.000) 8.615 1.452 ( 5.936 -5.936 -0.000) 8.394 1.545 ( 0.457 -0.457 -0.000) 0.646 1.625 ( 1.013 -1.013 -0.000) 1.432 1.768 ( -1.038 1.038 0.000) 1.468 1.829 ( -0.835 0.835 0.000) 1.181 1.861 ( -0.326 0.326 0.000) 0.461 2.476 ( -6.550 6.550 0.000) 9.263 2.519 ( -8.019 8.019 0.000) 11.340 2.613 ( -1.153 1.153 0.000) 1.631 2.629 ( 0.821 -0.821 -0.000) 1.161 2.773 ( -7.941 7.941 0.000) 11.230 2.815 ( -7.127 7.127 0.000) 10.079 3.078 ( 3.672 -3.672 -0.000) 5.193 3.173 ( 4.534 -4.534 -0.000) 6.412 3.364 ( 5.741 -5.741 -0.000) 8.119 3.897 ( 3.740 -3.740 -0.000) 5.290 3.980 ( 5.377 -5.377 -0.000) 7.604 4.084 ( 6.602 -6.602 -0.000) 9.336 4.246 ( 3.825 -3.825 -0.000) 5.409 4.317 ( 8.335 -8.335 -0.000) 11.788 4.445 ( -2.777 2.777 0.000) 3.927 4.767 ( -4.212 4.212 0.000) 5.956 4.954 ( -4.096 4.096 0.000) 5.792 5.047 ( -2.632 2.632 0.000) 3.723 5.152 ( -1.793 1.793 0.000) 2.536 6.285 ( 19.608 -19.608 -0.000) 27.729 6.665 ( 19.276 -19.276 -0.000) 27.261 7.204 ( 10.087 -10.087 -0.000) 14.266 7.315 ( 10.906 -10.906 -0.000) 15.424 7.659 ( -0.923 0.923 0.000) 1.306 7.960 ( 2.614 -2.614 -0.000) 3.696 8.600 ( -2.577 2.577 0.000) 3.645 8.824 ( -6.018 6.018 0.000) 8.511 ======================= Grid point 117 (44/57) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -0.649 0.000 0.000) 0.649 1.415 ( 0.510 -0.000 -0.000) 0.510 1.540 ( 2.163 -0.000 -0.000) 2.163 1.546 ( -0.797 0.000 0.000) 0.797 1.623 ( -0.027 0.000 0.000) 0.027 1.668 ( 6.583 -0.000 -0.000) 6.583 1.710 ( -5.782 0.000 0.000) 5.782 1.784 ( -0.068 0.000 0.000) 0.068 2.067 ( -1.573 0.000 0.000) 1.573 2.294 ( -0.039 0.000 0.000) 0.039 2.396 ( -0.124 0.000 0.000) 0.124 2.732 ( 0.060 -0.000 -0.000) 0.060 2.733 ( 0.888 -0.000 -0.000) 0.888 2.827 ( -0.045 0.000 0.000) 0.045 3.285 ( 0.991 -0.000 -0.000) 0.991 3.419 ( -0.108 0.000 0.000) 0.108 3.425 ( 0.222 -0.000 -0.000) 0.222 3.661 ( -0.111 0.000 0.000) 0.111 3.666 ( 0.170 -0.000 -0.000) 0.170 3.688 ( -1.353 0.000 0.000) 1.353 3.904 ( 2.362 -0.000 -0.000) 2.362 4.008 ( -0.367 0.000 0.000) 0.367 4.166 ( -0.128 0.000 0.000) 0.128 4.244 ( -0.021 0.000 0.000) 0.021 4.275 ( 1.208 -0.000 -0.000) 1.208 4.557 ( 7.043 -0.000 -0.000) 7.043 4.658 ( -6.747 0.000 0.000) 6.747 4.924 ( 1.091 -0.000 -0.000) 1.091 6.729 ( -0.671 0.000 0.000) 0.671 7.228 ( -2.196 0.000 0.000) 2.196 7.246 ( -0.064 0.000 0.000) 0.064 7.279 ( -0.042 0.000 0.000) 0.042 7.849 ( 11.278 -0.000 -0.000) 11.278 7.971 ( -12.516 0.000 0.000) 12.516 8.025 ( 7.178 -0.000 -0.000) 7.178 8.394 ( -2.810 0.000 0.000) 2.810 ======================= Grid point 118 (45/57) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 0.000 10.241) 10.241 0.228 ( 0.000 0.000 10.241) 10.241 0.684 ( 0.000 0.000 33.019) 33.019 0.951 ( -0.000 -0.000 -3.917) 3.917 0.951 ( -0.000 -0.000 -3.917) 3.917 1.476 ( 0.000 0.000 1.567) 1.567 1.476 ( 0.000 0.000 1.567) 1.567 1.683 ( -0.000 -0.000 -14.697) 14.697 2.116 ( 0.000 0.000 2.602) 2.602 2.350 ( 0.000 0.000 0.833) 0.833 2.350 ( 0.000 0.000 0.833) 0.833 2.481 ( -0.000 -0.000 -0.198) 0.198 2.481 ( -0.000 -0.000 -0.198) 0.198 2.812 ( -0.000 -0.000 -20.161) 20.161 3.208 ( -0.000 -0.000 -0.184) 0.184 3.208 ( -0.000 -0.000 -0.184) 0.184 3.233 ( 0.000 0.000 0.533) 0.533 3.233 ( 0.000 0.000 0.533) 0.533 3.441 ( 0.000 0.000 0.025) 0.025 3.441 ( 0.000 0.000 0.025) 0.025 3.469 ( 0.000 0.000 0.434) 0.434 3.547 ( 0.000 0.000 0.458) 0.458 3.646 ( 0.000 0.000 9.748) 9.748 4.292 ( 0.000 0.000 0.354) 0.354 4.292 ( 0.000 0.000 0.354) 0.354 4.302 ( 0.000 0.000 0.244) 0.244 4.302 ( 0.000 0.000 0.244) 0.244 4.997 ( -0.000 -0.000 -3.421) 3.421 5.087 ( 0.000 0.000 0.984) 0.984 6.411 ( -0.000 -0.000 -13.762) 13.762 7.309 ( 0.000 0.000 0.316) 0.316 7.309 ( 0.000 0.000 0.316) 0.316 7.342 ( 0.000 0.000 0.220) 0.220 7.342 ( 0.000 0.000 0.220) 0.220 8.952 ( 0.000 0.000 4.601) 4.601 9.289 ( -0.000 -0.000 -5.550) 5.550 ======================= Grid point 128 (46/57) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.000 0.000 -0.437) 0.437 1.500 ( 0.000 0.000 0.437) 0.437 1.641 ( 0.000 0.000 -1.652) 1.652 1.641 ( -0.000 -0.000 1.652) 1.652 1.701 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 -0.000) 0.000 1.728 ( -0.000 -0.000 -0.674) 0.674 1.728 ( 0.000 0.000 0.674) 0.674 1.738 ( 0.000 0.000 0.000) 0.000 2.142 ( -0.000 -0.000 -3.617) 3.617 2.142 ( -0.000 -0.000 3.617) 3.617 2.263 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.609 ( -0.000 -0.000 -2.767) 2.767 2.609 ( -0.000 -0.000 2.767) 2.767 3.355 ( 0.000 0.000 -1.394) 1.394 3.355 ( 0.000 0.000 1.394) 1.394 3.656 ( -0.000 -0.000 -0.000) 0.000 4.079 ( -0.000 -0.000 -0.078) 0.078 4.079 ( 0.000 0.000 0.078) 0.078 4.365 ( -0.000 -0.000 0.000) 0.000 4.401 ( -0.000 -0.000 -0.435) 0.435 4.401 ( 0.000 0.000 0.435) 0.435 4.563 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 7.428 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.940 ( -0.000 -0.000 -0.077) 0.077 7.940 ( 0.000 0.000 0.077) 0.077 8.028 ( -0.000 -0.000 -0.068) 0.068 8.028 ( 0.000 0.000 0.068) 0.068 8.109 ( -0.000 -0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 132 (47/57) ======================= q-point: (-0.75 -0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 2.107 -4.919 -0.000) 5.352 1.382 ( 0.861 -3.714 -0.000) 3.813 1.429 ( 2.178 -8.970 -0.000) 9.230 1.460 ( 1.559 -7.264 -0.000) 7.429 1.607 ( -0.025 -1.862 -0.000) 1.862 1.625 ( 0.295 -0.969 -0.000) 1.013 1.775 ( -0.854 2.089 0.000) 2.257 1.821 ( -0.124 1.899 0.000) 1.903 1.966 ( -3.920 -3.709 0.000) 5.396 2.354 ( -0.955 7.113 0.000) 7.177 2.549 ( 11.833 -0.340 -0.000) 11.838 2.613 ( -2.947 -1.500 0.000) 3.307 2.730 ( -1.332 -0.445 0.000) 1.404 2.991 ( 11.237 -0.682 -0.000) 11.258 3.067 ( -13.559 0.143 0.000) 13.559 3.270 ( -11.921 -0.449 0.000) 11.929 3.302 ( -15.774 -3.600 0.000) 16.179 3.455 ( -3.134 -7.491 -0.000) 8.120 3.655 ( 8.964 0.616 -0.000) 8.985 3.858 ( 11.348 -8.871 -0.000) 14.404 3.977 ( 1.340 -5.030 -0.000) 5.205 3.982 ( 12.110 -7.516 -0.000) 14.253 4.347 ( 0.961 7.641 0.000) 7.701 4.405 ( -0.246 -7.490 -0.000) 7.494 4.454 ( 20.762 3.661 -0.000) 21.082 4.515 ( 22.621 1.901 -0.000) 22.701 4.776 ( -0.568 5.629 0.000) 5.657 4.946 ( -1.085 4.125 0.000) 4.265 6.345 ( -10.789 -15.660 -0.000) 19.017 6.767 ( -15.096 -11.050 0.000) 18.709 7.353 ( 5.178 -8.958 -0.000) 10.347 7.420 ( 9.002 -12.534 -0.000) 15.432 7.659 ( 0.283 -3.671 -0.000) 3.682 7.898 ( 1.495 -4.315 -0.000) 4.567 8.324 ( 4.482 13.892 0.000) 14.597 8.617 ( 2.169 14.025 0.000) 14.192 ======================= Grid point 135 (48/57) ======================= q-point: (-0.75 -0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 2.660 -5.621 -0.000) 6.219 1.319 ( 6.216 -7.214 -0.000) 9.522 1.332 ( 5.657 -8.301 -0.000) 10.045 1.380 ( 3.596 -6.356 -0.000) 7.303 1.542 ( -0.160 -3.031 -0.000) 3.035 1.606 ( 0.857 -1.634 -0.000) 1.845 1.774 ( 0.355 -0.913 -0.000) 0.980 1.844 ( -0.950 1.658 0.000) 1.911 1.861 ( 0.172 -2.623 -0.000) 2.629 2.527 ( -1.608 12.087 0.000) 12.193 2.586 ( 1.419 0.171 -0.000) 1.430 2.667 ( -2.419 -1.873 0.000) 3.059 2.741 ( -3.163 1.627 0.000) 3.557 2.852 ( -0.111 0.359 0.000) 0.376 2.961 ( -10.188 1.303 0.000) 10.271 3.055 ( -8.541 2.975 0.000) 9.045 3.187 ( -2.639 -11.745 -0.000) 12.038 3.213 ( 8.903 -2.520 -0.000) 9.253 3.835 ( 8.645 -2.549 -0.000) 9.013 3.837 ( 3.179 -6.385 -0.000) 7.133 3.916 ( 9.072 -10.139 -0.000) 13.605 4.073 ( 12.873 -7.006 -0.000) 14.656 4.237 ( 0.634 -9.683 -0.000) 9.704 4.499 ( -2.178 6.963 0.000) 7.295 4.834 ( -2.310 4.924 0.000) 5.439 4.932 ( 15.650 1.376 -0.000) 15.711 5.017 ( 17.649 -0.964 -0.000) 17.675 5.023 ( -1.880 5.195 0.000) 5.525 5.953 ( 8.937 -18.821 -0.000) 20.835 6.355 ( 6.856 -18.960 -0.000) 20.162 7.135 ( -1.815 -9.752 -0.000) 9.919 7.209 ( 1.354 -11.808 -0.000) 11.885 7.674 ( -0.312 1.717 0.000) 1.745 7.895 ( 3.836 -3.209 -0.000) 5.001 8.599 ( 2.145 5.561 0.000) 5.961 8.892 ( -0.988 9.482 0.000) 9.534 ======================= Grid point 144 (49/57) ======================= q-point: ( 0.30 0.70 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 5.323 -0.000 -0.000) 5.323 1.373 ( 3.723 -0.000 -0.000) 3.723 1.407 ( 9.873 -0.000 -0.000) 9.873 1.444 ( 8.459 -0.000 -0.000) 8.459 1.605 ( 1.565 -0.000 -0.000) 1.565 1.624 ( 0.519 -0.000 -0.000) 0.519 1.785 ( -2.349 0.000 0.000) 2.349 1.822 ( -1.953 0.000 0.000) 1.953 2.023 ( 5.578 -0.000 -0.000) 5.578 2.365 ( -6.967 0.000 0.000) 6.967 2.398 ( -0.105 0.000 0.000) 0.105 2.690 ( 3.446 -0.000 -0.000) 3.446 2.714 ( 1.707 -0.000 -0.000) 1.707 2.846 ( -2.010 0.000 0.000) 2.010 3.256 ( 2.524 -0.000 -0.000) 2.524 3.408 ( 1.226 -0.000 -0.000) 1.226 3.415 ( 0.582 -0.000 -0.000) 0.582 3.596 ( 6.236 -0.000 -0.000) 6.236 3.607 ( 7.997 -0.000 -0.000) 7.997 3.618 ( 4.084 -0.000 -0.000) 4.084 3.818 ( 6.254 -0.000 -0.000) 6.254 3.969 ( 4.831 -0.000 -0.000) 4.831 4.196 ( -2.476 0.000 0.000) 2.476 4.258 ( -1.216 0.000 0.000) 1.216 4.366 ( -9.295 0.000 0.000) 9.295 4.407 ( 7.809 -0.000 -0.000) 7.809 4.785 ( -5.894 0.000 0.000) 5.894 4.957 ( -4.089 0.000 0.000) 4.089 6.479 ( 23.319 -0.000 -0.000) 23.319 7.010 ( 23.566 -0.000 -0.000) 23.566 7.253 ( -0.666 0.000 0.000) 0.666 7.286 ( -0.640 0.000 0.000) 0.640 7.656 ( 3.911 -0.000 -0.000) 3.911 7.884 ( 6.373 -0.000 -0.000) 6.373 8.277 ( -14.157 0.000 0.000) 14.157 8.593 ( -14.068 0.000 0.000) 14.068 ======================= Grid point 162 (50/57) ======================= q-point: (-0.70 -0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 3.772 -10.064 -0.000) 10.747 1.227 ( 3.952 -10.833 -0.000) 11.532 1.281 ( 1.105 -6.409 -0.000) 6.504 1.313 ( 2.870 -7.150 -0.000) 7.705 1.552 ( -0.839 -4.126 -0.000) 4.210 1.590 ( 0.790 -2.405 -0.000) 2.532 1.762 ( 0.662 -4.096 -0.000) 4.149 1.862 ( -0.414 -6.289 -0.000) 6.303 1.867 ( -1.238 3.291 0.000) 3.516 2.539 ( 11.827 -0.513 -0.000) 11.838 2.551 ( -0.514 12.238 0.000) 12.249 2.578 ( -0.823 -2.034 -0.000) 2.195 2.700 ( -0.088 -2.680 -0.000) 2.681 2.983 ( 8.411 -0.225 -0.000) 8.414 3.058 ( -10.110 -1.908 0.000) 10.289 3.216 ( -10.729 -4.666 0.000) 11.699 3.253 ( -5.995 -3.853 0.000) 7.127 3.274 ( -10.537 -7.276 0.000) 12.805 3.654 ( 9.281 -1.313 -0.000) 9.374 3.665 ( 11.803 -10.184 -0.000) 15.589 3.813 ( 12.043 -8.419 -0.000) 14.694 3.839 ( 0.740 -8.090 -0.000) 8.124 4.233 ( 0.017 -9.977 -0.000) 9.977 4.455 ( 14.885 2.817 -0.000) 15.149 4.549 ( 22.740 1.082 -0.000) 22.766 4.581 ( 5.181 7.959 0.000) 9.497 4.880 ( -1.202 4.885 0.000) 5.031 5.056 ( -1.129 5.975 0.000) 6.081 5.909 ( -1.229 -26.189 -0.000) 26.217 6.374 ( -4.852 -26.194 -0.000) 26.640 7.226 ( -6.015 -3.503 0.000) 6.961 7.229 ( -2.719 -4.759 -0.000) 5.481 7.661 ( 1.730 1.200 -0.000) 2.105 7.814 ( 4.115 -4.560 -0.000) 6.142 8.542 ( 2.791 8.566 0.000) 9.009 8.881 ( 1.424 11.349 0.000) 11.438 ======================= Grid point 165 (51/57) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 9.332 -9.332 -0.000) 13.197 1.163 ( 8.037 -8.037 -0.000) 11.366 1.207 ( 4.781 -4.781 -0.000) 6.761 1.272 ( 4.911 -4.911 -0.000) 6.945 1.479 ( 3.150 -3.150 -0.000) 4.454 1.574 ( 1.465 -1.465 -0.000) 2.072 1.719 ( 4.186 -4.186 -0.000) 5.920 1.800 ( 3.304 -3.304 -0.000) 4.673 1.888 ( -2.494 2.494 0.000) 3.528 2.568 ( 1.951 -1.951 -0.000) 2.760 2.643 ( 0.113 -0.113 -0.000) 0.160 2.709 ( -0.582 0.582 0.000) 0.823 2.840 ( -7.946 7.946 0.000) 11.237 2.854 ( -1.455 1.455 0.000) 2.058 2.923 ( 8.214 -8.214 -0.000) 11.617 3.021 ( -4.359 4.359 0.000) 6.165 3.119 ( 7.063 -7.063 -0.000) 9.989 3.152 ( -4.665 4.665 0.000) 6.598 3.696 ( 11.082 -11.082 -0.000) 15.672 3.728 ( 7.895 -7.895 -0.000) 11.165 3.733 ( 4.369 -4.369 -0.000) 6.178 3.937 ( 9.240 -9.240 -0.000) 13.068 4.057 ( 5.708 -5.708 -0.000) 8.072 4.605 ( -3.365 3.365 0.000) 4.759 4.877 ( 10.239 -10.239 -0.000) 14.481 4.909 ( 12.004 -12.004 -0.000) 16.976 4.917 ( -3.291 3.291 0.000) 4.654 5.077 ( -0.468 0.468 0.000) 0.662 5.565 ( 16.099 -16.099 -0.000) 22.767 6.000 ( 11.057 -11.057 -0.000) 15.637 7.075 ( -2.830 2.830 0.000) 4.003 7.112 ( -0.708 0.708 0.000) 1.001 7.699 ( -0.207 0.207 0.000) 0.292 7.818 ( 4.593 -4.593 -0.000) 6.496 8.666 ( -1.887 1.887 0.000) 2.669 9.020 ( -3.449 3.449 0.000) 4.877 ======================= Grid point 171 (52/57) ======================= q-point: ( 0.35 0.65 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 11.566 -0.000 -0.000) 11.566 1.185 ( 11.817 -0.000 -0.000) 11.817 1.270 ( 6.586 -0.000 -0.000) 6.586 1.281 ( 7.693 -0.000 -0.000) 7.693 1.570 ( 1.909 -0.000 -0.000) 1.909 1.575 ( 4.980 -0.000 -0.000) 4.980 1.755 ( 5.686 -0.000 -0.000) 5.686 1.871 ( 8.846 -0.000 -0.000) 8.846 1.883 ( -4.168 0.000 0.000) 4.168 2.397 ( 0.316 -0.000 -0.000) 0.316 2.559 ( -12.206 0.000 0.000) 12.206 2.610 ( 4.175 -0.000 -0.000) 4.175 2.664 ( 3.352 -0.000 -0.000) 3.352 2.892 ( -1.983 0.000 0.000) 1.983 3.154 ( 8.595 -0.000 -0.000) 8.595 3.387 ( 0.872 -0.000 -0.000) 0.872 3.391 ( 2.096 -0.000 -0.000) 2.096 3.422 ( 9.933 -0.000 -0.000) 9.933 3.452 ( 7.603 -0.000 -0.000) 7.603 3.525 ( 4.408 -0.000 -0.000) 4.408 3.667 ( 8.231 -0.000 -0.000) 8.231 3.834 ( 8.098 -0.000 -0.000) 8.098 4.237 ( 9.797 -0.000 -0.000) 9.797 4.245 ( -2.155 0.000 0.000) 2.155 4.282 ( -1.096 0.000 0.000) 1.096 4.569 ( -9.566 0.000 0.000) 9.566 4.893 ( -5.017 0.000 0.000) 5.017 5.067 ( -6.088 0.000 0.000) 6.088 5.928 ( 29.747 -0.000 -0.000) 29.747 6.434 ( 30.760 -0.000 -0.000) 30.760 7.270 ( -1.010 0.000 0.000) 1.010 7.303 ( -0.984 0.000 0.000) 0.984 7.632 ( 0.297 -0.000 -0.000) 0.297 7.762 ( 6.265 -0.000 -0.000) 6.265 8.512 ( -10.079 0.000 0.000) 10.079 8.862 ( -11.739 0.000 0.000) 11.739 ======================= Grid point 193 (53/57) ======================= q-point: (-0.65 -0.35 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 7.120 -13.578 -0.000) 15.332 1.025 ( 5.414 -8.821 -0.000) 10.350 1.139 ( 2.036 -7.484 -0.000) 7.756 1.170 ( 5.071 -8.491 -0.000) 9.890 1.436 ( 0.850 -6.389 -0.000) 6.446 1.548 ( 1.206 -1.778 -0.000) 2.148 1.628 ( 4.413 -8.999 -0.000) 10.023 1.740 ( 2.426 -5.600 -0.000) 6.103 1.939 ( -2.547 3.791 0.000) 4.567 2.528 ( 12.570 -0.591 -0.000) 12.584 2.539 ( 0.529 -1.611 -0.000) 1.696 2.635 ( 1.770 -3.453 -0.000) 3.880 2.807 ( -0.513 7.715 0.000) 7.732 2.899 ( -0.795 -9.104 -0.000) 9.138 2.947 ( 7.628 -5.259 -0.000) 9.265 3.136 ( -6.270 -2.328 0.000) 6.688 3.137 ( -14.916 -1.492 0.000) 14.990 3.259 ( -5.922 0.395 0.000) 5.935 3.476 ( 10.552 -8.356 -0.000) 13.460 3.557 ( 8.295 -7.758 -0.000) 11.358 3.681 ( 1.336 -7.331 -0.000) 7.452 3.714 ( 11.315 -1.684 -0.000) 11.439 4.011 ( 0.510 -11.952 -0.000) 11.963 4.488 ( 17.772 0.741 -0.000) 17.787 4.547 ( 20.371 -1.495 -0.000) 20.425 4.687 ( 0.210 0.825 0.000) 0.852 4.967 ( -1.658 3.614 0.000) 3.977 5.090 ( -0.830 -5.519 -0.000) 5.581 5.388 ( 3.543 -24.990 -0.000) 25.240 5.948 ( -2.191 -10.291 -0.000) 10.522 7.194 ( -6.529 0.397 0.000) 6.541 7.202 ( -8.561 0.749 0.000) 8.594 7.663 ( 3.896 -1.784 -0.000) 4.285 7.712 ( 5.992 -5.828 -0.000) 8.358 8.698 ( -1.576 8.159 0.000) 8.310 9.041 ( 0.666 4.562 0.000) 4.611 ======================= Grid point 199 (54/57) ======================= q-point: ( 0.40 0.60 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 16.362 -0.000 -0.000) 16.362 0.968 ( 9.169 -0.000 -0.000) 9.169 1.110 ( 11.777 -0.000 -0.000) 11.777 1.121 ( 8.136 -0.000 -0.000) 8.136 1.434 ( 7.316 -0.000 -0.000) 7.316 1.533 ( 1.717 -0.000 -0.000) 1.717 1.577 ( 11.882 -0.000 -0.000) 11.882 1.714 ( 6.551 -0.000 -0.000) 6.551 1.971 ( -4.594 0.000 0.000) 4.594 2.385 ( 0.817 -0.000 -0.000) 0.817 2.543 ( 2.076 -0.000 -0.000) 2.076 2.586 ( 4.230 -0.000 -0.000) 4.230 2.816 ( -8.206 0.000 0.000) 8.206 2.875 ( 5.534 -0.000 -0.000) 5.534 2.908 ( 10.788 -0.000 -0.000) 10.788 3.250 ( 5.935 -0.000 -0.000) 5.935 3.317 ( 5.676 -0.000 -0.000) 5.676 3.328 ( 3.802 -0.000 -0.000) 3.802 3.364 ( 1.825 -0.000 -0.000) 1.825 3.466 ( 1.664 -0.000 -0.000) 1.664 3.539 ( 3.403 -0.000 -0.000) 3.403 3.669 ( 8.033 -0.000 -0.000) 8.033 4.013 ( 12.548 -0.000 -0.000) 12.548 4.277 ( -1.142 0.000 0.000) 1.142 4.298 ( -0.495 0.000 0.000) 0.495 4.693 ( -1.318 0.000 0.000) 1.318 4.983 ( -3.826 0.000 0.000) 3.826 5.099 ( 6.280 -0.000 -0.000) 6.280 5.360 ( 27.254 -0.000 -0.000) 27.254 5.981 ( 8.913 -0.000 -0.000) 8.913 7.291 ( -0.972 0.000 0.000) 0.972 7.323 ( -0.952 0.000 0.000) 0.952 7.596 ( 4.319 -0.000 -0.000) 4.319 7.625 ( 7.822 -0.000 -0.000) 7.822 8.718 ( -12.025 0.000 0.000) 12.025 9.028 ( -4.584 0.000 0.000) 4.584 ======================= Grid point 225 (55/57) ======================= q-point: ( 0.40 0.60 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 12.435 -12.435 -0.000) 17.586 0.898 ( 3.887 -3.887 -0.000) 5.497 0.928 ( 14.968 -14.968 -0.000) 21.167 1.010 ( 4.661 -4.661 -0.000) 6.591 1.366 ( 0.409 -0.409 -0.000) 0.578 1.428 ( 10.089 -10.089 -0.000) 14.268 1.519 ( 1.167 -1.167 -0.000) 1.650 1.644 ( 4.048 -4.048 -0.000) 5.724 2.015 ( -3.775 3.775 0.000) 5.339 2.502 ( 6.193 -6.193 -0.000) 8.758 2.525 ( -0.272 0.272 0.000) 0.385 2.555 ( 8.697 -8.697 -0.000) 12.299 2.571 ( 3.304 -3.304 -0.000) 4.673 2.768 ( 9.880 -9.880 -0.000) 13.972 3.110 ( -7.012 7.012 0.000) 9.917 3.143 ( -2.363 2.363 0.000) 3.341 3.152 ( -7.442 7.442 0.000) 10.524 3.283 ( -2.393 2.393 0.000) 3.385 3.336 ( 6.234 -6.234 -0.000) 8.816 3.417 ( 5.300 -5.300 -0.000) 7.496 3.568 ( 3.763 -3.763 -0.000) 5.322 3.682 ( 3.532 -3.532 -0.000) 4.995 3.801 ( 7.062 -7.062 -0.000) 9.987 4.460 ( 8.287 -8.287 -0.000) 11.720 4.464 ( 8.231 -8.231 -0.000) 11.641 4.548 ( 7.653 -7.653 -0.000) 10.822 4.917 ( 13.910 -13.910 -0.000) 19.672 4.974 ( 1.857 -1.857 -0.000) 2.626 5.063 ( 0.619 -0.619 -0.000) 0.875 5.977 ( -7.603 7.603 0.000) 10.752 7.233 ( -3.581 3.581 0.000) 5.065 7.252 ( -4.312 4.312 0.000) 6.099 7.570 ( 7.344 -7.344 -0.000) 10.387 7.577 ( 7.713 -7.713 -0.000) 10.908 8.886 ( -10.051 10.051 0.000) 14.215 9.069 ( 1.004 -1.004 -0.000) 1.419 ======================= Grid point 228 (56/57) ======================= q-point: ( 0.45 0.55 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 17.066 -0.000 -0.000) 17.066 0.737 ( 25.109 -0.000 -0.000) 25.109 0.861 ( 0.845 -0.000 -0.000) 0.845 0.970 ( 6.324 -0.000 -0.000) 6.324 1.305 ( 14.650 -0.000 -0.000) 14.650 1.377 ( -1.675 0.000 0.000) 1.675 1.505 ( 1.046 -0.000 -0.000) 1.046 1.597 ( 5.765 -0.000 -0.000) 5.765 2.064 ( -4.769 0.000 0.000) 4.769 2.368 ( 0.745 -0.000 -0.000) 0.745 2.510 ( 3.039 -0.000 -0.000) 3.039 2.529 ( 15.642 -0.000 -0.000) 15.642 2.535 ( -0.576 0.000 0.000) 0.576 2.671 ( 11.944 -0.000 -0.000) 11.944 3.135 ( -13.487 0.000 0.000) 13.487 3.205 ( 0.019 -0.000 -0.000) 0.019 3.233 ( 2.746 -0.000 -0.000) 2.746 3.263 ( 2.422 -0.000 -0.000) 2.422 3.328 ( -0.097 0.000 0.000) 0.097 3.446 ( 0.508 -0.000 -0.000) 0.508 3.532 ( 5.409 -0.000 -0.000) 5.409 3.554 ( -4.768 0.000 0.000) 4.768 3.768 ( 11.165 -0.000 -0.000) 11.165 4.292 ( -0.411 0.000 0.000) 0.411 4.304 ( -0.113 0.000 0.000) 0.113 4.516 ( 17.204 -0.000 -0.000) 17.204 4.772 ( 29.966 -0.000 -0.000) 29.966 4.967 ( 2.116 -0.000 -0.000) 2.116 5.074 ( -1.948 0.000 0.000) 1.948 6.076 ( -12.314 0.000 0.000) 12.314 7.306 ( -0.586 0.000 0.000) 0.586 7.338 ( -0.575 0.000 0.000) 0.575 7.447 ( 9.855 -0.000 -0.000) 9.855 7.453 ( 8.850 -0.000 -0.000) 8.850 9.009 ( -16.097 0.000 0.000) 16.097 9.048 ( 1.700 -0.000 -0.000) 1.700 ======================= Grid point 258 (57/57) ======================= 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 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( -0.000 -0.000 -0.000) 0.000 0.336 ( -0.000 -0.000 -0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 1.098 ( -0.000 -0.000 -0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 6.244 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 9.018 ( 0.000 0.000 0.000) 0.000 9.211 ( 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 3/14400 10.0 69.687 69.687 6.110 0.000 0.000 -0.000 3/14400 20.0 17.406 17.406 1.774 0.000 0.000 -0.000 3/14400 30.0 7.935 7.935 0.898 0.000 0.000 -0.000 3/14400 40.0 5.026 5.026 0.586 0.000 0.000 -0.000 3/14400 50.0 3.760 3.760 0.437 0.000 0.000 -0.000 3/14400 60.0 3.072 3.072 0.350 0.000 0.000 -0.000 3/14400 70.0 2.636 2.636 0.294 0.000 0.000 -0.000 3/14400 80.0 2.329 2.329 0.255 0.000 0.000 -0.000 3/14400 90.0 2.098 2.098 0.226 0.000 0.000 -0.000 3/14400 100.0 1.914 1.914 0.203 0.000 0.000 -0.000 3/14400 110.0 1.763 1.763 0.185 0.000 0.000 -0.000 3/14400 120.0 1.636 1.636 0.170 0.000 0.000 -0.000 3/14400 130.0 1.526 1.526 0.158 0.000 0.000 -0.000 3/14400 140.0 1.431 1.431 0.147 0.000 0.000 -0.000 3/14400 150.0 1.347 1.347 0.138 0.000 0.000 -0.000 3/14400 160.0 1.272 1.272 0.130 0.000 0.000 -0.000 3/14400 170.0 1.205 1.205 0.123 0.000 0.000 -0.000 3/14400 180.0 1.145 1.145 0.116 0.000 0.000 -0.000 3/14400 190.0 1.090 1.090 0.111 0.000 0.000 -0.000 3/14400 200.0 1.041 1.041 0.105 0.000 0.000 -0.000 3/14400 210.0 0.995 0.995 0.101 0.000 0.000 -0.000 3/14400 220.0 0.954 0.954 0.096 0.000 0.000 -0.000 3/14400 230.0 0.915 0.915 0.092 0.000 0.000 -0.000 3/14400 240.0 0.880 0.880 0.089 0.000 0.000 -0.000 3/14400 250.0 0.847 0.847 0.085 0.000 0.000 -0.000 3/14400 260.0 0.816 0.816 0.082 0.000 0.000 -0.000 3/14400 270.0 0.788 0.788 0.079 0.000 0.000 -0.000 3/14400 280.0 0.761 0.761 0.077 0.000 0.000 -0.000 3/14400 290.0 0.736 0.736 0.074 0.000 0.000 -0.000 3/14400 300.0 0.713 0.713 0.072 0.000 0.000 -0.000 3/14400 310.0 0.691 0.691 0.069 0.000 0.000 -0.000 3/14400 320.0 0.671 0.671 0.067 0.000 0.000 -0.000 3/14400 330.0 0.651 0.651 0.065 0.000 0.000 -0.000 3/14400 340.0 0.633 0.633 0.064 0.000 0.000 -0.000 3/14400 350.0 0.616 0.616 0.062 0.000 0.000 -0.000 3/14400 360.0 0.599 0.599 0.060 0.000 0.000 -0.000 3/14400 370.0 0.584 0.584 0.059 0.000 0.000 -0.000 3/14400 380.0 0.569 0.569 0.057 0.000 0.000 -0.000 3/14400 390.0 0.555 0.555 0.056 0.000 0.000 -0.000 3/14400 400.0 0.541 0.541 0.054 0.000 0.000 -0.000 3/14400 410.0 0.529 0.529 0.053 0.000 0.000 -0.000 3/14400 420.0 0.516 0.516 0.052 0.000 0.000 -0.000 3/14400 430.0 0.505 0.505 0.051 0.000 0.000 -0.000 3/14400 440.0 0.494 0.494 0.049 0.000 0.000 -0.000 3/14400 450.0 0.483 0.483 0.048 0.000 0.000 -0.000 3/14400 460.0 0.473 0.473 0.047 0.000 0.000 -0.000 3/14400 470.0 0.463 0.463 0.046 0.000 0.000 -0.000 3/14400 480.0 0.454 0.454 0.045 0.000 0.000 -0.000 3/14400 490.0 0.445 0.445 0.044 0.000 0.000 -0.000 3/14400 500.0 0.436 0.436 0.044 0.000 0.000 -0.000 3/14400 510.0 0.427 0.427 0.043 0.000 0.000 -0.000 3/14400 520.0 0.419 0.419 0.042 0.000 0.000 -0.000 3/14400 530.0 0.412 0.412 0.041 0.000 0.000 -0.000 3/14400 540.0 0.404 0.404 0.040 0.000 0.000 -0.000 3/14400 550.0 0.397 0.397 0.040 0.000 0.000 -0.000 3/14400 560.0 0.390 0.390 0.039 0.000 0.000 -0.000 3/14400 570.0 0.383 0.383 0.038 0.000 0.000 -0.000 3/14400 580.0 0.377 0.377 0.038 0.000 0.000 -0.000 3/14400 590.0 0.371 0.371 0.037 0.000 0.000 -0.000 3/14400 600.0 0.365 0.365 0.036 0.000 0.000 -0.000 3/14400 610.0 0.359 0.359 0.036 0.000 0.000 -0.000 3/14400 620.0 0.353 0.353 0.035 0.000 0.000 -0.000 3/14400 630.0 0.348 0.348 0.035 0.000 0.000 -0.000 3/14400 640.0 0.342 0.342 0.034 0.000 0.000 -0.000 3/14400 650.0 0.337 0.337 0.034 0.000 0.000 -0.000 3/14400 660.0 0.332 0.332 0.033 0.000 0.000 -0.000 3/14400 670.0 0.327 0.327 0.033 0.000 0.000 -0.000 3/14400 680.0 0.322 0.322 0.032 0.000 0.000 -0.000 3/14400 690.0 0.318 0.318 0.032 0.000 0.000 -0.000 3/14400 700.0 0.313 0.313 0.031 0.000 0.000 -0.000 3/14400 710.0 0.309 0.309 0.031 0.000 0.000 -0.000 3/14400 720.0 0.305 0.305 0.030 0.000 0.000 -0.000 3/14400 730.0 0.301 0.301 0.030 0.000 0.000 -0.000 3/14400 740.0 0.297 0.297 0.030 0.000 0.000 -0.000 3/14400 750.0 0.293 0.293 0.029 0.000 0.000 -0.000 3/14400 760.0 0.289 0.289 0.029 0.000 0.000 -0.000 3/14400 770.0 0.285 0.285 0.029 0.000 0.000 -0.000 3/14400 780.0 0.282 0.282 0.028 0.000 0.000 -0.000 3/14400 790.0 0.278 0.278 0.028 0.000 0.000 -0.000 3/14400 800.0 0.275 0.275 0.027 0.000 0.000 -0.000 3/14400 810.0 0.271 0.271 0.027 0.000 0.000 -0.000 3/14400 820.0 0.268 0.268 0.027 0.000 0.000 -0.000 3/14400 830.0 0.265 0.265 0.026 0.000 0.000 -0.000 3/14400 840.0 0.262 0.262 0.026 0.000 0.000 -0.000 3/14400 850.0 0.259 0.259 0.026 0.000 0.000 -0.000 3/14400 860.0 0.256 0.256 0.026 0.000 0.000 -0.000 3/14400 870.0 0.253 0.253 0.025 0.000 0.000 -0.000 3/14400 880.0 0.250 0.250 0.025 0.000 0.000 -0.000 3/14400 890.0 0.247 0.247 0.025 0.000 0.000 -0.000 3/14400 900.0 0.244 0.244 0.024 0.000 0.000 -0.000 3/14400 910.0 0.242 0.242 0.024 0.000 0.000 -0.000 3/14400 920.0 0.239 0.239 0.024 0.000 0.000 -0.000 3/14400 930.0 0.237 0.237 0.024 0.000 0.000 -0.000 3/14400 940.0 0.234 0.234 0.023 0.000 0.000 -0.000 3/14400 950.0 0.232 0.232 0.023 0.000 0.000 -0.000 3/14400 960.0 0.229 0.229 0.023 0.000 0.000 -0.000 3/14400 970.0 0.227 0.227 0.023 0.000 0.000 -0.000 3/14400 980.0 0.225 0.225 0.022 0.000 0.000 -0.000 3/14400 990.0 0.222 0.222 0.022 0.000 0.000 -0.000 3/14400 1000.0 0.220 0.220 0.022 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m21020.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:56:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|