----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:39:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.908343985000000 3.908343985000000 3.908343985000000 b 3.908343985000000 -3.908343985000000 3.908343985000000 c 3.908343985000000 3.908343985000000 -3.908343985000000 Atomic positions (fractional): *1 Cd 0.68316378074080 0.00000000000000 0.00000000000000 112.411 2 Cd 0.31683621925920 0.31683621925920 0.31683621925920 112.411 3 Cd 0.00000000000000 0.68316378074080 0.00000000000000 112.411 4 Cd 0.00000000000000 0.00000000000000 0.68316378074080 112.411 *5 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 6 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 7 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 8 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 9 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 10 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 *11 O 0.70804758265242 0.00000000000000 0.41573422984409 15.999 12 O 0.70804758265242 0.41573422984409 0.00000000000000 15.999 13 O 0.70768664719167 0.29195241734757 0.29195241734757 15.999 *14 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 15 O 0.41573422984409 0.70804758265242 0.00000000000000 15.999 16 O 0.41573422984409 0.00000000000000 0.70804758265242 15.999 17 O 0.58426577015590 0.29231335280833 0.58426577015590 15.999 18 O 0.58426577015590 0.58426577015590 0.29231335280833 15.999 19 O 0.29195241734757 0.29195241734757 0.70768664719167 15.999 20 O 0.29195241734757 0.70768664719167 0.29195241734757 15.999 21 O 0.29231335280833 0.58426577015590 0.58426577015590 15.999 22 O 0.00000000000000 0.70804758265242 0.41573422984409 15.999 23 O 0.00000000000000 0.41573422984409 0.70804758265242 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.816687969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.816687969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.816687969999999 Atomic positions (fractional): *1 Cd 0.15841810962960 0.84158189037040 0.84158189037040 112.411 > 1 2 Cd 0.15841810962960 0.15841810962960 0.15841810962960 112.411 > 2 3 Cd 0.84158189037040 0.15841810962960 0.84158189037040 112.411 > 3 4 Cd 0.34158189037040 0.34158189037040 0.65841810962960 112.411 > 4 5 Cd 0.65841810962960 0.34158189037040 0.34158189037040 112.411 > 1 6 Cd 0.65841810962960 0.65841810962960 0.65841810962960 112.411 > 2 7 Cd 0.34158189037040 0.65841810962960 0.34158189037040 112.411 > 3 8 Cd 0.84158189037040 0.84158189037040 0.15841810962960 112.411 > 4 *9 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 5 10 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 6 11 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 7 12 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 8 13 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 9 14 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 10 15 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 5 16 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 6 17 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 7 18 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 8 19 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 9 20 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 10 *21 O 0.35384332359583 0.06189090624826 0.64615667640416 15.999 > 11 22 O 0.85384332359584 0.14615667640416 0.56189090624826 15.999 > 12 23 O 0.43810909375174 0.85384332359584 0.85384332359584 15.999 > 13 *24 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 14 25 O 0.14615667640416 0.85384332359584 0.56189090624826 15.999 > 15 26 O 0.14615667640416 0.56189090624826 0.85384332359584 15.999 > 16 27 O 0.14615667640416 0.43810909375174 0.14615667640416 15.999 > 17 28 O 0.14615667640416 0.14615667640416 0.43810909375174 15.999 > 18 29 O 0.35384332359583 0.35384332359583 0.93810909375174 15.999 > 19 30 O 0.85384332359584 0.43810909375174 0.85384332359584 15.999 > 20 31 O 0.43810909375174 0.14615667640416 0.14615667640416 15.999 > 21 32 O 0.06189090624826 0.35384332359583 0.64615667640416 15.999 > 22 33 O 0.56189090624826 0.14615667640416 0.85384332359584 15.999 > 23 34 O 0.85384332359584 0.56189090624826 0.14615667640416 15.999 > 11 35 O 0.35384332359583 0.64615667640416 0.06189090624826 15.999 > 12 36 O 0.93810909375174 0.35384332359583 0.35384332359583 15.999 > 13 37 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 14 38 O 0.64615667640416 0.35384332359583 0.06189090624826 15.999 > 15 39 O 0.64615667640416 0.06189090624826 0.35384332359583 15.999 > 16 40 O 0.64615667640416 0.93810909375174 0.64615667640416 15.999 > 17 41 O 0.64615667640416 0.64615667640416 0.93810909375174 15.999 > 18 42 O 0.85384332359584 0.85384332359584 0.43810909375174 15.999 > 19 43 O 0.35384332359583 0.93810909375174 0.35384332359583 15.999 > 20 44 O 0.93810909375174 0.64615667640416 0.64615667640416 15.999 > 21 45 O 0.56189090624826 0.85384332359584 0.14615667640416 15.999 > 22 46 O 0.06189090624826 0.64615667640416 0.35384332359583 15.999 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.816687969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.816687969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.816687969999999 Atomic positions (fractional): *1 Cd 0.15841810962960 0.84158189037040 0.84158189037040 112.411 > 1 2 Cd 0.15841810962960 0.15841810962960 0.15841810962960 112.411 > 2 3 Cd 0.84158189037040 0.15841810962960 0.84158189037040 112.411 > 3 4 Cd 0.34158189037040 0.34158189037040 0.65841810962960 112.411 > 4 5 Cd 0.65841810962960 0.34158189037040 0.34158189037040 112.411 > 1 6 Cd 0.65841810962960 0.65841810962960 0.65841810962960 112.411 > 2 7 Cd 0.34158189037040 0.65841810962960 0.34158189037040 112.411 > 3 8 Cd 0.84158189037040 0.84158189037040 0.15841810962960 112.411 > 4 *9 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 5 10 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 6 11 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 7 12 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 8 13 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 9 14 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 10 15 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 5 16 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 6 17 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 7 18 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 8 19 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 9 20 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 10 *21 O 0.35384332359583 0.06189090624826 0.64615667640416 15.999 > 11 22 O 0.85384332359584 0.14615667640416 0.56189090624826 15.999 > 12 23 O 0.43810909375174 0.85384332359584 0.85384332359584 15.999 > 13 *24 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 14 25 O 0.14615667640416 0.85384332359584 0.56189090624826 15.999 > 15 26 O 0.14615667640416 0.56189090624826 0.85384332359584 15.999 > 16 27 O 0.14615667640416 0.43810909375174 0.14615667640416 15.999 > 17 28 O 0.14615667640416 0.14615667640416 0.43810909375174 15.999 > 18 29 O 0.35384332359583 0.35384332359583 0.93810909375174 15.999 > 19 30 O 0.85384332359584 0.43810909375174 0.85384332359584 15.999 > 20 31 O 0.43810909375174 0.14615667640416 0.14615667640416 15.999 > 21 32 O 0.06189090624826 0.35384332359583 0.64615667640416 15.999 > 22 33 O 0.56189090624826 0.14615667640416 0.85384332359584 15.999 > 23 34 O 0.85384332359584 0.56189090624826 0.14615667640416 15.999 > 11 35 O 0.35384332359583 0.64615667640416 0.06189090624826 15.999 > 12 36 O 0.93810909375174 0.35384332359583 0.35384332359583 15.999 > 13 37 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 14 38 O 0.64615667640416 0.35384332359583 0.06189090624826 15.999 > 15 39 O 0.64615667640416 0.06189090624826 0.35384332359583 15.999 > 16 40 O 0.64615667640416 0.93810909375174 0.64615667640416 15.999 > 17 41 O 0.64615667640416 0.64615667640416 0.93810909375174 15.999 > 18 42 O 0.85384332359584 0.85384332359584 0.43810909375174 15.999 > 19 43 O 0.35384332359583 0.93810909375174 0.35384332359583 15.999 > 20 44 O 0.93810909375174 0.64615667640416 0.64615667640416 15.999 > 21 45 O 0.56189090624826 0.85384332359584 0.14615667640416 15.999 > 22 46 O 0.06189090624826 0.64615667640416 0.35384332359583 15.999 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4916747 0.0000000 0.0000000 0.0000000 3.4916747 0.0000000 0.0000000 0.0000000 3.4916747 -------------------------- Born effective charges -------------------------- 1 Cd 2.2974981 -0.0698661 -0.0698661 -0.0698661 2.2974981 0.0698661 -0.0698661 0.0698661 2.2974981 2 Cd 2.2974981 0.0698661 0.0698661 0.0698661 2.2974981 0.0698661 0.0698661 0.0698661 2.2974981 3 Cd 2.2974981 -0.0698661 0.0698661 -0.0698661 2.2974981 -0.0698661 0.0698661 -0.0698661 2.2974981 4 Cd 2.2974981 0.0698661 -0.0698661 0.0698661 2.2974981 -0.0698661 -0.0698661 -0.0698661 2.2974981 5 B 2.5675716 -0.0000000 0.1576572 0.0000000 2.4994720 0.0000000 -0.1576572 0.0000000 2.5675716 6 B 2.5675716 0.1576572 -0.0000000 -0.1576572 2.5675716 0.0000000 -0.0000000 0.0000000 2.4994720 7 B 2.4994720 -0.0000000 -0.0000000 0.0000000 2.5675716 -0.1576572 -0.0000000 0.1576572 2.5675716 8 B 2.4994720 -0.0000000 -0.0000000 0.0000000 2.5675716 0.1576572 -0.0000000 -0.1576572 2.5675716 9 B 2.5675716 -0.1576572 -0.0000000 0.1576572 2.5675716 0.0000000 -0.0000000 0.0000000 2.4994720 10 B 2.5675716 -0.0000000 -0.1576572 0.0000000 2.4994720 0.0000000 0.1576572 0.0000000 2.5675716 11 O -1.9627352 0.0365219 -0.7621633 0.0079655 -1.7080073 -0.0079655 -0.7621633 -0.0365219 -1.9627352 12 O -1.9627352 -0.7621633 0.0365219 -0.7621633 -1.9627352 -0.0365219 0.0079655 -0.0079655 -1.7080073 13 O -1.7080073 -0.0079655 -0.0079655 -0.0365219 -1.9627352 0.7621633 -0.0365219 0.7621633 -1.9627352 14 O -1.9253117 -0.0000000 -0.0000000 0.0000000 -1.9253117 0.0000000 -0.0000000 0.0000000 -1.9253117 15 O -1.9627352 -0.7621633 -0.0365219 -0.7621633 -1.9627352 0.0365219 -0.0079655 0.0079655 -1.7080073 16 O -1.9627352 -0.0365219 -0.7621633 -0.0079655 -1.7080073 0.0079655 -0.7621633 0.0365219 -1.9627352 17 O -1.9627352 0.0365219 0.7621633 0.0079655 -1.7080073 0.0079655 0.7621633 0.0365219 -1.9627352 18 O -1.9627352 0.7621633 0.0365219 0.7621633 -1.9627352 0.0365219 0.0079655 0.0079655 -1.7080073 19 O -1.9627352 0.7621633 -0.0365219 0.7621633 -1.9627352 -0.0365219 -0.0079655 -0.0079655 -1.7080073 20 O -1.9627352 -0.0365219 0.7621633 -0.0079655 -1.7080073 -0.0079655 0.7621633 -0.0365219 -1.9627352 21 O -1.7080073 0.0079655 0.0079655 0.0365219 -1.9627352 0.7621633 0.0365219 0.7621633 -1.9627352 22 O -1.7080073 0.0079655 -0.0079655 0.0365219 -1.9627352 -0.7621633 -0.0365219 -0.7621633 -1.9627352 23 O -1.7080073 -0.0079655 0.0079655 -0.0365219 -1.9627352 -0.7621633 0.0365219 -0.7621633 -1.9627352 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 138/138 Permutation basis: 5721/5721 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.065 Solver_block: 160 / 160 - Time: 0.043 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.110 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 138/138 Permutation basis: 5721/5721 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 23:39:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:39:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.908343985000000 3.908343985000000 3.908343985000000 b 3.908343985000000 -3.908343985000000 3.908343985000000 c 3.908343985000000 3.908343985000000 -3.908343985000000 Atomic positions (fractional): 1 Cd 0.68316378074080 0.00000000000000 0.00000000000000 112.411 2 Cd 0.31683621925920 0.31683621925920 0.31683621925920 112.411 3 Cd 0.00000000000000 0.68316378074080 0.00000000000000 112.411 4 Cd 0.00000000000000 0.00000000000000 0.68316378074080 112.411 5 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 6 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 7 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 8 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 9 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 10 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 11 O 0.70804758265242 0.00000000000000 0.41573422984409 15.999 12 O 0.70804758265242 0.41573422984409 0.00000000000000 15.999 13 O 0.70768664719167 0.29195241734757 0.29195241734757 15.999 14 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 15 O 0.41573422984409 0.70804758265242 0.00000000000000 15.999 16 O 0.41573422984409 0.00000000000000 0.70804758265242 15.999 17 O 0.58426577015590 0.29231335280833 0.58426577015590 15.999 18 O 0.58426577015590 0.58426577015590 0.29231335280833 15.999 19 O 0.29195241734757 0.29195241734757 0.70768664719167 15.999 20 O 0.29195241734757 0.70768664719167 0.29195241734757 15.999 21 O 0.29231335280833 0.58426577015590 0.58426577015590 15.999 22 O 0.00000000000000 0.70804758265242 0.41573422984409 15.999 23 O 0.00000000000000 0.41573422984409 0.70804758265242 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.816687969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.816687969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.816687969999999 Atomic positions (fractional): 1 Cd 0.15841810962960 0.84158189037040 0.84158189037040 112.411 > 1 2 Cd 0.15841810962960 0.15841810962960 0.15841810962960 112.411 > 2 3 Cd 0.84158189037040 0.15841810962960 0.84158189037040 112.411 > 3 4 Cd 0.34158189037040 0.34158189037040 0.65841810962960 112.411 > 4 5 Cd 0.65841810962960 0.34158189037040 0.34158189037040 112.411 > 1 6 Cd 0.65841810962960 0.65841810962960 0.65841810962960 112.411 > 2 7 Cd 0.34158189037040 0.65841810962960 0.34158189037040 112.411 > 3 8 Cd 0.84158189037040 0.84158189037040 0.15841810962960 112.411 > 4 9 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 9 10 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 10 11 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 11 12 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 12 13 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 13 14 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 14 15 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 9 16 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 10 17 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 11 18 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 12 19 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 13 20 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 14 21 O 0.35384332359583 0.06189090624826 0.64615667640416 15.999 > 21 22 O 0.85384332359584 0.14615667640416 0.56189090624826 15.999 > 22 23 O 0.43810909375174 0.85384332359584 0.85384332359584 15.999 > 23 24 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 24 25 O 0.14615667640416 0.85384332359584 0.56189090624826 15.999 > 25 26 O 0.14615667640416 0.56189090624826 0.85384332359584 15.999 > 26 27 O 0.14615667640416 0.43810909375174 0.14615667640416 15.999 > 27 28 O 0.14615667640416 0.14615667640416 0.43810909375174 15.999 > 28 29 O 0.35384332359583 0.35384332359583 0.93810909375174 15.999 > 29 30 O 0.85384332359584 0.43810909375174 0.85384332359584 15.999 > 30 31 O 0.43810909375174 0.14615667640416 0.14615667640416 15.999 > 31 32 O 0.06189090624826 0.35384332359583 0.64615667640416 15.999 > 32 33 O 0.56189090624826 0.14615667640416 0.85384332359584 15.999 > 33 34 O 0.85384332359584 0.56189090624826 0.14615667640416 15.999 > 21 35 O 0.35384332359583 0.64615667640416 0.06189090624826 15.999 > 22 36 O 0.93810909375174 0.35384332359583 0.35384332359583 15.999 > 23 37 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 24 38 O 0.64615667640416 0.35384332359583 0.06189090624826 15.999 > 25 39 O 0.64615667640416 0.06189090624826 0.35384332359583 15.999 > 26 40 O 0.64615667640416 0.93810909375174 0.64615667640416 15.999 > 27 41 O 0.64615667640416 0.64615667640416 0.93810909375174 15.999 > 28 42 O 0.85384332359584 0.85384332359584 0.43810909375174 15.999 > 29 43 O 0.35384332359583 0.93810909375174 0.35384332359583 15.999 > 30 44 O 0.93810909375174 0.64615667640416 0.64615667640416 15.999 > 31 45 O 0.56189090624826 0.85384332359584 0.14615667640416 15.999 > 32 46 O 0.06189090624826 0.64615667640416 0.35384332359583 15.999 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4916747 0.0000000 0.0000000 0.0000000 3.4916747 0.0000000 0.0000000 0.0000000 3.4916747 -------------------------- Born effective charges -------------------------- 1 Cd 2.2974981 -0.0698661 -0.0698661 -0.0698661 2.2974981 0.0698661 -0.0698661 0.0698661 2.2974981 2 Cd 2.2974981 0.0698661 0.0698661 0.0698661 2.2974981 0.0698661 0.0698661 0.0698661 2.2974981 3 Cd 2.2974981 -0.0698661 0.0698661 -0.0698661 2.2974981 -0.0698661 0.0698661 -0.0698661 2.2974981 4 Cd 2.2974981 0.0698661 -0.0698661 0.0698661 2.2974981 -0.0698661 -0.0698661 -0.0698661 2.2974981 5 B 2.5675716 -0.0000000 0.1576572 0.0000000 2.4994720 0.0000000 -0.1576572 0.0000000 2.5675716 6 B 2.5675716 0.1576572 -0.0000000 -0.1576572 2.5675716 0.0000000 -0.0000000 0.0000000 2.4994720 7 B 2.4994720 -0.0000000 -0.0000000 0.0000000 2.5675716 -0.1576572 -0.0000000 0.1576572 2.5675716 8 B 2.4994720 -0.0000000 -0.0000000 0.0000000 2.5675716 0.1576572 -0.0000000 -0.1576572 2.5675716 9 B 2.5675716 -0.1576572 -0.0000000 0.1576572 2.5675716 0.0000000 -0.0000000 0.0000000 2.4994720 10 B 2.5675716 -0.0000000 -0.1576572 0.0000000 2.4994720 0.0000000 0.1576572 0.0000000 2.5675716 11 O -1.9627352 0.0365219 -0.7621633 0.0079655 -1.7080073 -0.0079655 -0.7621633 -0.0365219 -1.9627352 12 O -1.9627352 -0.7621633 0.0365219 -0.7621633 -1.9627352 -0.0365219 0.0079655 -0.0079655 -1.7080073 13 O -1.7080073 -0.0079655 -0.0079655 -0.0365219 -1.9627352 0.7621633 -0.0365219 0.7621633 -1.9627352 14 O -1.9253117 -0.0000000 -0.0000000 0.0000000 -1.9253117 0.0000000 -0.0000000 0.0000000 -1.9253117 15 O -1.9627352 -0.7621633 -0.0365219 -0.7621633 -1.9627352 0.0365219 -0.0079655 0.0079655 -1.7080073 16 O -1.9627352 -0.0365219 -0.7621633 -0.0079655 -1.7080073 0.0079655 -0.7621633 0.0365219 -1.9627352 17 O -1.9627352 0.0365219 0.7621633 0.0079655 -1.7080073 0.0079655 0.7621633 0.0365219 -1.9627352 18 O -1.9627352 0.7621633 0.0365219 0.7621633 -1.9627352 0.0365219 0.0079655 0.0079655 -1.7080073 19 O -1.9627352 0.7621633 -0.0365219 0.7621633 -1.9627352 -0.0365219 -0.0079655 -0.0079655 -1.7080073 20 O -1.9627352 -0.0365219 0.7621633 -0.0079655 -1.7080073 -0.0079655 0.7621633 -0.0365219 -1.9627352 21 O -1.7080073 0.0079655 0.0079655 0.0365219 -1.9627352 0.7621633 0.0365219 0.7621633 -1.9627352 22 O -1.7080073 0.0079655 -0.0079655 0.0365219 -1.9627352 -0.7621633 -0.0365219 -0.7621633 -1.9627352 23 O -1.7080073 -0.0079655 0.0079655 -0.0365219 -1.9627352 -0.7621633 0.0365219 -0.7621633 -1.9627352 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 24, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xz) -0.00000002 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:39:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:39:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.908343985000000 3.908343985000000 3.908343985000000 b 3.908343985000000 -3.908343985000000 3.908343985000000 c 3.908343985000000 3.908343985000000 -3.908343985000000 Atomic positions (fractional): 1 Cd 0.68316378074080 0.00000000000000 0.00000000000000 112.411 2 Cd 0.31683621925920 0.31683621925920 0.31683621925920 112.411 3 Cd 0.00000000000000 0.68316378074080 0.00000000000000 112.411 4 Cd 0.00000000000000 0.00000000000000 0.68316378074080 112.411 5 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 6 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 7 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 8 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 9 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 10 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 11 O 0.70804758265242 0.00000000000000 0.41573422984409 15.999 12 O 0.70804758265242 0.41573422984409 0.00000000000000 15.999 13 O 0.70768664719167 0.29195241734757 0.29195241734757 15.999 14 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 15 O 0.41573422984409 0.70804758265242 0.00000000000000 15.999 16 O 0.41573422984409 0.00000000000000 0.70804758265242 15.999 17 O 0.58426577015590 0.29231335280833 0.58426577015590 15.999 18 O 0.58426577015590 0.58426577015590 0.29231335280833 15.999 19 O 0.29195241734757 0.29195241734757 0.70768664719167 15.999 20 O 0.29195241734757 0.70768664719167 0.29195241734757 15.999 21 O 0.29231335280833 0.58426577015590 0.58426577015590 15.999 22 O 0.00000000000000 0.70804758265242 0.41573422984409 15.999 23 O 0.00000000000000 0.41573422984409 0.70804758265242 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.816687969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.816687969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.816687969999999 Atomic positions (fractional): 1 Cd 0.15841810962960 0.84158189037040 0.84158189037040 112.411 > 1 2 Cd 0.15841810962960 0.15841810962960 0.15841810962960 112.411 > 2 3 Cd 0.84158189037040 0.15841810962960 0.84158189037040 112.411 > 3 4 Cd 0.34158189037040 0.34158189037040 0.65841810962960 112.411 > 4 5 Cd 0.65841810962960 0.34158189037040 0.34158189037040 112.411 > 1 6 Cd 0.65841810962960 0.65841810962960 0.65841810962960 112.411 > 2 7 Cd 0.34158189037040 0.65841810962960 0.34158189037040 112.411 > 3 8 Cd 0.84158189037040 0.84158189037040 0.15841810962960 112.411 > 4 9 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 9 10 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 10 11 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 11 12 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 12 13 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 13 14 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 14 15 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 9 16 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 10 17 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 11 18 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 12 19 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 13 20 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 14 21 O 0.35384332359583 0.06189090624826 0.64615667640416 15.999 > 21 22 O 0.85384332359584 0.14615667640416 0.56189090624826 15.999 > 22 23 O 0.43810909375174 0.85384332359584 0.85384332359584 15.999 > 23 24 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 24 25 O 0.14615667640416 0.85384332359584 0.56189090624826 15.999 > 25 26 O 0.14615667640416 0.56189090624826 0.85384332359584 15.999 > 26 27 O 0.14615667640416 0.43810909375174 0.14615667640416 15.999 > 27 28 O 0.14615667640416 0.14615667640416 0.43810909375174 15.999 > 28 29 O 0.35384332359583 0.35384332359583 0.93810909375174 15.999 > 29 30 O 0.85384332359584 0.43810909375174 0.85384332359584 15.999 > 30 31 O 0.43810909375174 0.14615667640416 0.14615667640416 15.999 > 31 32 O 0.06189090624826 0.35384332359583 0.64615667640416 15.999 > 32 33 O 0.56189090624826 0.14615667640416 0.85384332359584 15.999 > 33 34 O 0.85384332359584 0.56189090624826 0.14615667640416 15.999 > 21 35 O 0.35384332359583 0.64615667640416 0.06189090624826 15.999 > 22 36 O 0.93810909375174 0.35384332359583 0.35384332359583 15.999 > 23 37 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 24 38 O 0.64615667640416 0.35384332359583 0.06189090624826 15.999 > 25 39 O 0.64615667640416 0.06189090624826 0.35384332359583 15.999 > 26 40 O 0.64615667640416 0.93810909375174 0.64615667640416 15.999 > 27 41 O 0.64615667640416 0.64615667640416 0.93810909375174 15.999 > 28 42 O 0.85384332359584 0.85384332359584 0.43810909375174 15.999 > 29 43 O 0.35384332359583 0.93810909375174 0.35384332359583 15.999 > 30 44 O 0.93810909375174 0.64615667640416 0.64615667640416 15.999 > 31 45 O 0.56189090624826 0.85384332359584 0.14615667640416 15.999 > 32 46 O 0.06189090624826 0.64615667640416 0.35384332359583 15.999 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4916747 0.0000000 0.0000000 0.0000000 3.4916747 0.0000000 0.0000000 0.0000000 3.4916747 -------------------------- Born effective charges -------------------------- 1 Cd 2.2974981 -0.0698661 -0.0698661 -0.0698661 2.2974981 0.0698661 -0.0698661 0.0698661 2.2974981 2 Cd 2.2974981 0.0698661 0.0698661 0.0698661 2.2974981 0.0698661 0.0698661 0.0698661 2.2974981 3 Cd 2.2974981 -0.0698661 0.0698661 -0.0698661 2.2974981 -0.0698661 0.0698661 -0.0698661 2.2974981 4 Cd 2.2974981 0.0698661 -0.0698661 0.0698661 2.2974981 -0.0698661 -0.0698661 -0.0698661 2.2974981 5 B 2.5675716 -0.0000000 0.1576572 0.0000000 2.4994720 0.0000000 -0.1576572 0.0000000 2.5675716 6 B 2.5675716 0.1576572 -0.0000000 -0.1576572 2.5675716 0.0000000 -0.0000000 0.0000000 2.4994720 7 B 2.4994720 -0.0000000 -0.0000000 0.0000000 2.5675716 -0.1576572 -0.0000000 0.1576572 2.5675716 8 B 2.4994720 -0.0000000 -0.0000000 0.0000000 2.5675716 0.1576572 -0.0000000 -0.1576572 2.5675716 9 B 2.5675716 -0.1576572 -0.0000000 0.1576572 2.5675716 0.0000000 -0.0000000 0.0000000 2.4994720 10 B 2.5675716 -0.0000000 -0.1576572 0.0000000 2.4994720 0.0000000 0.1576572 0.0000000 2.5675716 11 O -1.9627352 0.0365219 -0.7621633 0.0079655 -1.7080073 -0.0079655 -0.7621633 -0.0365219 -1.9627352 12 O -1.9627352 -0.7621633 0.0365219 -0.7621633 -1.9627352 -0.0365219 0.0079655 -0.0079655 -1.7080073 13 O -1.7080073 -0.0079655 -0.0079655 -0.0365219 -1.9627352 0.7621633 -0.0365219 0.7621633 -1.9627352 14 O -1.9253117 -0.0000000 -0.0000000 0.0000000 -1.9253117 0.0000000 -0.0000000 0.0000000 -1.9253117 15 O -1.9627352 -0.7621633 -0.0365219 -0.7621633 -1.9627352 0.0365219 -0.0079655 0.0079655 -1.7080073 16 O -1.9627352 -0.0365219 -0.7621633 -0.0079655 -1.7080073 0.0079655 -0.7621633 0.0365219 -1.9627352 17 O -1.9627352 0.0365219 0.7621633 0.0079655 -1.7080073 0.0079655 0.7621633 0.0365219 -1.9627352 18 O -1.9627352 0.7621633 0.0365219 0.7621633 -1.9627352 0.0365219 0.0079655 0.0079655 -1.7080073 19 O -1.9627352 0.7621633 -0.0365219 0.7621633 -1.9627352 -0.0365219 -0.0079655 -0.0079655 -1.7080073 20 O -1.9627352 -0.0365219 0.7621633 -0.0079655 -1.7080073 -0.0079655 0.7621633 -0.0365219 -1.9627352 21 O -1.7080073 0.0079655 0.0079655 0.0365219 -1.9627352 0.7621633 0.0365219 0.7621633 -1.9627352 22 O -1.7080073 0.0079655 -0.0079655 0.0365219 -1.9627352 -0.7621633 -0.0365219 -0.7621633 -1.9627352 23 O -1.7080073 -0.0079655 0.0079655 -0.0365219 -1.9627352 -0.7621633 0.0365219 -0.7621633 -1.9627352 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) 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 ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( -0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 3.538 ( -0.000 0.000 0.000) 0.000 3.538 ( 0.000 -0.000 0.000) 0.000 3.538 ( 0.000 -0.000 0.000) 0.000 3.638 ( -0.000 -0.000 0.000) 0.000 3.638 ( 0.000 -0.000 0.000) 0.000 4.136 ( -0.000 -0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.136 ( -0.000 -0.000 0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 6.349 ( -0.000 -0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 -0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 8.085 ( -0.000 -0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 10.963 ( 0.000 -0.000 0.000) 0.000 11.737 ( 0.000 -0.000 0.000) 0.000 11.737 ( 0.000 0.000 0.000) 0.000 11.737 ( -0.000 -0.000 0.000) 0.000 11.911 ( 0.000 0.000 0.000) 0.000 11.911 ( 0.000 -0.000 0.000) 0.000 12.401 ( 0.000 0.000 0.000) 0.000 12.401 ( 0.000 -0.000 0.000) 0.000 12.401 ( 0.000 0.000 0.000) 0.000 12.453 ( -0.000 0.000 0.000) 0.000 13.876 ( -0.000 -0.000 0.000) 0.000 13.876 ( 0.000 0.000 0.000) 0.000 13.876 ( 0.000 -0.000 0.000) 0.000 17.471 ( 0.000 -0.000 0.000) 0.000 17.471 ( 0.000 0.000 0.000) 0.000 17.471 ( 0.000 0.000 0.000) 0.000 18.455 ( 0.000 0.000 0.000) 0.000 18.890 ( 0.000 -0.000 0.000) 0.000 18.890 ( 0.000 0.000 0.000) 0.000 19.065 ( 0.000 -0.000 0.000) 0.000 19.065 ( 0.000 0.000 0.000) 0.000 19.065 ( 0.000 0.000 0.000) 0.000 19.772 ( 0.000 0.000 0.000) 0.000 19.772 ( 0.000 0.000 0.000) 0.000 19.772 ( 0.000 0.000 0.000) 0.000 22.459 ( -0.000 0.000 0.000) 0.000 22.459 ( 0.000 0.000 0.000) 0.000 22.459 ( -0.000 -0.000 0.000) 0.000 23.480 ( -0.000 0.000 0.000) 0.000 23.480 ( 0.000 0.000 0.000) 0.000 25.688 ( 0.000 0.000 0.000) 0.000 26.430 ( 0.000 0.000 0.000) 0.000 26.430 ( 0.000 -0.000 0.000) 0.000 26.430 ( 0.000 0.000 0.000) 0.000 27.006 ( 0.000 -0.000 0.000) 0.000 27.006 ( -0.000 0.000 0.000) 0.000 27.006 ( -0.000 -0.000 0.000) 0.000 28.509 ( 0.000 -0.000 0.000) 0.000 28.509 ( 0.000 -0.000 0.000) 0.000 28.509 ( -0.000 -0.000 0.000) 0.000 29.507 ( 0.000 0.000 0.000) 0.000 29.507 ( 0.000 0.000 0.000) 0.000 29.507 ( 0.000 0.000 0.000) 0.000 31.486 ( 0.000 0.000 0.000) 0.000 31.486 ( 0.000 0.000 0.000) 0.000 31.676 ( 0.000 0.000 0.000) 0.000 31.676 ( 0.000 0.000 0.000) 0.000 31.676 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 25.115 25.115) 35.517 0.816 ( 0.000 27.646 27.646) 39.097 1.418 ( 0.000 47.313 47.313) 66.911 2.480 ( 0.000 1.644 1.644) 2.326 2.487 ( 0.000 1.993 1.993) 2.819 2.506 ( 0.000 3.329 3.329) 4.708 3.490 ( 0.000 -3.000 -3.000) 4.242 3.550 ( 0.000 -0.195 -0.195) 0.276 3.627 ( 0.000 -0.995 -0.995) 1.407 3.633 ( 0.000 -0.209 -0.209) 0.295 3.679 ( 0.000 -2.515 -2.515) 3.556 4.183 ( 0.000 3.710 3.710) 5.247 4.191 ( 0.000 3.716 3.716) 5.255 4.745 ( 0.000 2.744 2.744) 3.881 5.541 ( 0.000 -4.679 -4.679) 6.617 6.307 ( 0.000 -2.903 -2.903) 4.106 6.322 ( 0.000 -1.592 -1.592) 2.252 6.900 ( 0.000 9.147 9.147) 12.935 7.994 ( 0.000 -6.527 -6.527) 9.230 8.139 ( 0.000 3.729 3.729) 5.274 8.206 ( 0.000 8.252 8.252) 11.670 10.897 ( 0.000 -4.348 -4.348) 6.149 11.226 ( 0.000 -21.923 -21.923) 31.004 11.492 ( 0.000 -8.515 -8.515) 12.042 11.562 ( 0.000 -10.600 -10.600) 14.991 12.034 ( 0.000 5.227 5.227) 7.392 12.071 ( 0.000 -0.679 -0.679) 0.961 12.540 ( 0.000 9.027 9.027) 12.766 12.559 ( 0.000 8.633 8.633) 12.209 12.670 ( 0.000 17.152 17.152) 24.256 12.876 ( 0.000 25.014 25.014) 35.375 13.881 ( 0.000 0.383 0.383) 0.541 13.884 ( 0.000 0.599 0.599) 0.847 14.250 ( 0.000 -0.602 -0.602) 0.851 17.112 ( 0.000 -22.358 -22.358) 31.618 17.199 ( 0.000 -17.753 -17.753) 25.107 17.337 ( 0.000 -11.198 -11.198) 15.836 18.443 ( 0.000 -1.780 -1.780) 2.518 18.759 ( 0.000 -2.979 -2.979) 4.213 18.805 ( 0.000 -9.284 -9.284) 13.130 19.045 ( 0.000 -1.154 -1.154) 1.632 19.150 ( 0.000 5.595 5.595) 7.912 19.281 ( 0.000 7.152 7.152) 10.115 19.741 ( 0.000 -0.804 -0.804) 1.138 19.857 ( 0.000 6.765 6.765) 9.567 20.374 ( 0.000 -0.402 -0.402) 0.569 22.151 ( 0.000 -14.971 -14.971) 21.172 22.366 ( 0.000 -5.248 -5.248) 7.422 22.611 ( 0.000 10.101 10.101) 14.285 23.671 ( 0.000 11.786 11.786) 16.668 23.906 ( 0.000 23.257 23.257) 32.891 25.747 ( 0.000 4.004 4.004) 5.663 26.405 ( 0.000 -1.610 -1.610) 2.277 26.429 ( 0.000 -0.063 -0.063) 0.089 27.001 ( 0.000 -0.447 -0.447) 0.632 27.003 ( 0.000 -0.185 -0.185) 0.262 27.009 ( 0.000 0.073 0.073) 0.103 28.238 ( 0.000 -6.845 -6.845) 9.680 28.381 ( 0.000 -5.790 -5.790) 8.189 28.412 ( 0.000 -6.467 -6.467) 9.146 28.925 ( 0.000 4.714 4.714) 6.666 29.412 ( 0.000 -6.338 -6.338) 8.963 29.644 ( 0.000 8.646 8.646) 12.227 31.420 ( 0.000 -4.138 -4.138) 5.853 31.527 ( 0.000 2.533 2.533) 3.582 31.647 ( 0.000 -2.649 -2.649) 3.746 31.664 ( 0.000 -0.760 -0.760) 1.075 31.713 ( 0.000 2.458 2.458) 3.477 32.749 ( 0.000 3.275 3.275) 4.631 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 20.490 20.490) 28.978 1.538 ( 0.000 22.460 22.460) 31.763 2.510 ( 0.000 10.053 10.053) 14.216 2.567 ( 0.000 3.639 3.639) 5.147 2.632 ( 0.000 26.068 26.068) 36.866 2.634 ( 0.000 5.286 5.286) 7.475 3.388 ( 0.000 -3.847 -3.847) 5.440 3.433 ( 0.000 -7.781 -7.781) 11.004 3.577 ( 0.000 -2.452 -2.452) 3.467 3.596 ( 0.000 -2.395 -2.395) 3.387 3.664 ( 0.000 1.778 1.778) 2.515 4.332 ( 0.000 5.861 5.861) 8.288 4.376 ( 0.000 10.084 10.084) 14.261 4.933 ( 0.000 11.461 11.461) 16.208 5.415 ( 0.000 -3.748 -3.748) 5.301 6.184 ( 0.000 -5.797 -5.797) 8.198 6.284 ( 0.000 -0.549 -0.549) 0.776 7.193 ( 0.000 10.587 10.587) 14.973 7.713 ( 0.000 -12.969 -12.969) 18.341 8.285 ( 0.000 6.236 6.236) 8.819 8.528 ( 0.000 13.875 13.875) 19.622 10.568 ( 0.000 -21.858 -21.858) 30.911 10.778 ( 0.000 -5.608 -5.608) 7.931 11.188 ( 0.000 -14.102 -14.102) 19.943 11.384 ( 0.000 -0.373 -0.373) 0.528 11.959 ( 0.000 -6.008 -6.008) 8.497 12.249 ( 0.000 10.429 10.429) 14.749 12.807 ( 0.000 8.138 8.138) 11.509 12.887 ( 0.000 14.931 14.931) 21.116 13.194 ( 0.000 18.281 18.281) 25.853 13.699 ( 0.000 30.729 30.729) 43.458 13.898 ( 0.000 0.764 0.764) 1.081 13.915 ( 0.000 2.389 2.389) 3.379 14.229 ( 0.000 -0.732 -0.732) 1.035 16.345 ( 0.000 -29.914 -29.914) 42.305 16.559 ( 0.000 -25.808 -25.808) 36.497 16.925 ( 0.000 -16.812 -16.812) 23.775 18.327 ( 0.000 -5.818 -5.818) 8.227 18.343 ( 0.000 -22.244 -22.244) 31.458 18.756 ( 0.000 1.724 1.724) 2.438 19.005 ( 0.000 -1.624 -1.624) 2.297 19.291 ( 0.000 3.944 3.944) 5.577 19.369 ( 0.000 -0.010 -0.010) 0.014 19.762 ( 0.000 1.510 1.510) 2.135 20.131 ( 0.000 10.456 10.456) 14.788 20.355 ( 0.000 -0.664 -0.664) 0.939 21.806 ( 0.000 -8.265 -8.265) 11.689 22.223 ( 0.000 -4.246 -4.246) 6.005 22.987 ( 0.000 15.393 15.393) 21.768 24.057 ( 0.000 14.151 14.151) 20.012 24.597 ( 0.000 23.879 23.879) 33.770 25.896 ( 0.000 6.061 6.061) 8.571 26.348 ( 0.000 -2.224 -2.224) 3.146 26.425 ( 0.000 -0.268 -0.268) 0.380 26.972 ( 0.000 -1.697 -1.697) 2.400 26.993 ( 0.000 -1.562 -1.562) 2.209 26.996 ( 0.000 -0.296 -0.296) 0.419 27.974 ( 0.000 -10.181 -10.181) 14.398 28.181 ( 0.000 -8.904 -8.904) 12.592 28.231 ( 0.000 -5.064 -5.064) 7.162 29.113 ( 0.000 8.665 8.665) 12.254 29.179 ( 0.000 -9.371 -9.371) 13.253 29.930 ( 0.000 10.479 10.479) 14.820 31.269 ( 0.000 -6.544 -6.544) 9.254 31.512 ( 0.000 -6.447 -6.447) 9.117 31.597 ( 0.000 1.579 1.579) 2.234 31.647 ( 0.000 0.126 0.126) 0.179 31.801 ( 0.000 3.438 3.438) 4.863 32.875 ( 0.000 5.213 5.213) 7.372 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 0.000 14.125 14.125) 19.976 2.055 ( 0.000 13.406 13.406) 18.959 2.584 ( 0.000 -0.075 -0.075) 0.106 2.689 ( 0.000 4.708 4.708) 6.658 2.784 ( 0.000 4.882 4.882) 6.904 3.119 ( 0.000 -2.552 -2.552) 3.610 3.288 ( 0.000 -2.940 -2.940) 4.157 3.320 ( 0.000 6.175 6.175) 8.732 3.497 ( 0.000 -2.937 -2.937) 4.153 3.534 ( 0.000 -1.343 -1.343) 1.899 3.751 ( 0.000 4.472 4.472) 6.324 4.504 ( 0.000 5.782 5.782) 8.177 4.736 ( 0.000 14.583 14.583) 20.623 5.328 ( 0.000 -1.121 -1.121) 1.585 5.388 ( 0.000 16.823 16.823) 23.791 5.984 ( 0.000 -7.620 -7.620) 10.777 6.316 ( 0.000 3.203 3.203) 4.530 7.288 ( 0.000 -16.161 -16.161) 22.855 7.472 ( 0.000 8.797 8.797) 12.440 8.468 ( 0.000 5.976 5.976) 8.451 8.964 ( 0.000 16.073 16.073) 22.731 9.962 ( 0.000 -19.615 -19.615) 27.739 10.650 ( 0.000 -3.558 -3.558) 5.032 10.769 ( 0.000 -14.978 -14.978) 21.182 11.432 ( 0.000 2.644 2.644) 3.739 11.770 ( 0.000 -6.639 -6.639) 9.389 12.643 ( 0.000 17.126 17.126) 24.220 13.003 ( 0.000 5.521 5.521) 7.807 13.363 ( 0.000 18.005 18.005) 25.463 13.663 ( 0.000 13.885 13.885) 19.636 13.926 ( 0.000 1.282 1.282) 1.814 13.929 ( 0.000 0.791 0.791) 1.119 14.220 ( 0.000 0.385 0.385) 0.545 14.649 ( 0.000 31.561 31.561) 44.634 15.495 ( 0.000 -27.080 -27.080) 38.297 15.797 ( 0.000 -26.762 -26.762) 37.847 16.437 ( 0.000 -16.450 -16.450) 23.263 17.597 ( 0.000 -29.451 -29.451) 41.650 18.154 ( 0.000 -5.688 -5.688) 8.045 18.812 ( 0.000 1.875 1.875) 2.651 18.958 ( 0.000 -1.538 -1.538) 2.176 19.337 ( 0.000 -1.567 -1.567) 2.216 19.387 ( 0.000 2.995 2.995) 4.236 19.783 ( 0.000 -0.280 -0.280) 0.396 20.285 ( 0.000 -0.269 -0.269) 0.380 20.426 ( 0.000 5.789 5.789) 8.187 21.686 ( 0.000 -0.826 -0.826) 1.168 22.134 ( 0.000 -2.105 -2.105) 2.978 23.428 ( 0.000 14.481 14.481) 20.479 24.423 ( 0.000 10.846 10.846) 15.338 25.208 ( 0.000 18.257 18.257) 25.819 26.065 ( 0.000 5.411 5.411) 7.653 26.291 ( 0.000 -1.541 -1.541) 2.179 26.408 ( 0.000 -1.037 -1.037) 1.466 26.902 ( 0.000 -3.057 -3.057) 4.324 26.908 ( 0.000 -4.309 -4.309) 6.094 26.987 ( 0.000 -0.279 -0.279) 0.394 27.710 ( 0.000 -7.848 -7.848) 11.099 27.952 ( 0.000 -6.549 -6.549) 9.261 28.112 ( 0.000 -2.929 -2.929) 4.142 28.920 ( 0.000 -8.156 -8.156) 11.535 29.403 ( 0.000 11.092 11.092) 15.687 30.199 ( 0.000 7.896 7.896) 11.166 31.034 ( 0.000 -9.918 -9.918) 14.026 31.332 ( 0.000 -5.303 -5.303) 7.500 31.610 ( 0.000 0.243 0.243) 0.343 31.670 ( 0.000 0.565 0.565) 0.799 31.893 ( 0.000 2.779 2.779) 3.930 33.018 ( 0.000 4.402 4.402) 6.225 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 0.000 7.527 7.527) 10.645 2.296 ( 0.000 3.898 3.898) 5.512 2.499 ( 0.000 -4.684 -4.684) 6.624 2.803 ( 0.000 2.484 2.484) 3.514 2.889 ( 0.000 2.133 2.133) 3.016 3.038 ( 0.000 -0.892 -0.892) 1.262 3.232 ( 0.000 -0.965 -0.965) 1.364 3.389 ( 0.000 -0.339 -0.339) 0.479 3.428 ( 0.000 -1.512 -1.512) 2.139 3.540 ( 0.000 0.718 0.718) 1.015 3.867 ( 0.000 2.486 2.486) 3.516 4.631 ( 0.000 2.592 2.592) 3.665 5.166 ( 0.000 14.754 14.754) 20.865 5.291 ( 0.000 -0.452 -0.452) 0.639 5.550 ( 0.000 -9.570 -9.570) 13.534 5.973 ( 0.000 6.968 6.968) 9.854 6.486 ( 0.000 8.850 8.850) 12.516 6.842 ( 0.000 -14.289 -14.289) 20.208 7.674 ( 0.000 4.555 4.555) 6.442 8.586 ( 0.000 1.912 1.912) 2.703 9.375 ( 0.000 10.508 10.508) 14.861 9.532 ( 0.000 -8.838 -8.838) 12.499 10.387 ( 0.000 -9.847 -9.847) 13.926 10.579 ( 0.000 -1.290 -1.290) 1.825 11.492 ( 0.000 1.213 1.213) 1.715 11.622 ( 0.000 -3.041 -3.041) 4.301 13.076 ( 0.000 4.526 4.526) 6.401 13.192 ( 0.000 13.181 13.181) 18.641 13.805 ( 0.000 8.063 8.063) 11.403 13.916 ( 0.000 -2.095 -2.095) 2.962 13.935 ( 0.000 5.106 5.106) 7.220 14.004 ( 0.000 6.115 6.115) 8.648 14.261 ( 0.000 1.675 1.675) 2.369 14.669 ( 0.000 -16.331 -16.331) 23.095 15.126 ( 0.000 -17.245 -17.245) 24.388 15.734 ( 0.000 33.429 33.429) 47.276 16.069 ( 0.000 -7.727 -7.727) 10.927 16.701 ( 0.000 -33.121 -33.121) 46.840 18.034 ( 0.000 -2.334 -2.334) 3.301 18.851 ( 0.000 0.736 0.736) 1.041 18.925 ( 0.000 -0.646 -0.646) 0.913 19.301 ( 0.000 -0.750 -0.750) 1.061 19.456 ( 0.000 1.540 1.540) 2.178 19.759 ( 0.000 -0.877 -0.877) 1.241 20.266 ( 0.000 -0.480 -0.480) 0.679 20.539 ( 0.000 1.917 1.917) 2.711 21.701 ( 0.000 0.852 0.852) 1.205 22.097 ( 0.000 -0.576 -0.576) 0.814 23.740 ( 0.000 6.264 6.264) 8.859 24.640 ( 0.000 4.026 4.026) 5.694 25.586 ( 0.000 7.358 7.358) 10.406 26.185 ( 0.000 2.612 2.612) 3.694 26.269 ( 0.000 -0.099 -0.099) 0.140 26.370 ( 0.000 -1.232 -1.232) 1.742 26.783 ( 0.000 -3.328 -3.328) 4.706 26.823 ( 0.000 -1.859 -1.859) 2.629 26.982 ( 0.000 -0.114 -0.114) 0.162 27.552 ( 0.000 -2.956 -2.956) 4.180 27.829 ( 0.000 -2.097 -2.097) 2.965 28.065 ( 0.000 -0.648 -0.648) 0.916 28.751 ( 0.000 -3.243 -3.243) 4.587 29.684 ( 0.000 6.874 6.874) 9.721 30.357 ( 0.000 2.934 2.934) 4.149 30.766 ( 0.000 -6.823 -6.823) 9.649 31.230 ( 0.000 -1.814 -1.814) 2.566 31.628 ( 0.000 0.929 0.929) 1.313 31.665 ( 0.000 -0.741 -0.741) 1.049 31.949 ( 0.000 1.047 1.047) 1.480 33.107 ( 0.000 1.669 1.669) 2.361 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 15.306 15.306 25.088) 33.136 1.321 ( 15.587 15.587 25.386) 33.620 2.317 ( 20.432 20.432 44.413) 52.985 2.528 ( 1.381 1.381 3.433) 3.950 2.549 ( 1.842 1.842 5.825) 6.381 2.586 ( 2.288 2.288 5.385) 6.283 3.451 ( -3.512 -3.512 -3.522) 6.088 3.510 ( -3.026 -3.026 -0.208) 4.284 3.566 ( -3.027 -3.027 -5.094) 6.654 3.616 ( -2.093 -2.093 -1.345) 3.251 3.626 ( -0.902 -0.902 0.217) 1.294 4.294 ( 3.890 3.890 7.125) 9.002 4.296 ( 4.335 4.335 7.803) 9.923 4.860 ( 8.309 8.309 7.140) 13.750 5.449 ( -2.763 -2.763 -4.000) 5.591 6.243 ( -2.132 -2.132 -4.846) 5.707 6.270 ( -1.241 -1.241 -2.731) 3.246 7.115 ( 5.231 5.231 13.723) 15.591 7.794 ( -1.476 -1.476 -18.878) 18.993 8.313 ( 1.263 1.263 13.015) 13.137 8.365 ( 3.073 3.073 14.846) 15.469 10.792 ( -2.551 -2.551 -7.409) 8.240 10.793 ( -8.127 -8.127 -28.521) 30.749 11.132 ( -18.848 -18.848 -4.810) 27.085 11.606 ( 9.071 9.071 -9.478) 15.949 11.923 ( -2.578 -2.578 -5.263) 6.403 12.119 ( -8.508 -8.508 12.350) 17.242 12.761 ( 12.669 12.669 8.852) 19.984 12.919 ( 9.696 9.696 18.206) 22.792 12.949 ( 11.205 11.205 15.595) 22.234 13.460 ( 15.845 15.845 37.024) 43.277 13.899 ( 0.856 0.856 0.774) 1.437 13.899 ( 0.886 0.886 1.048) 1.634 14.232 ( -0.633 -0.633 -1.144) 1.453 16.610 ( -17.842 -17.842 -30.119) 39.291 16.682 ( -18.310 -18.310 -26.783) 37.253 17.086 ( -3.710 -3.710 -21.825) 22.447 18.405 ( 0.709 0.709 -5.803) 5.889 18.550 ( 1.669 1.669 -19.234) 19.378 18.801 ( -5.384 -5.384 -9.156) 11.909 18.802 ( -5.607 -5.607 -8.318) 11.492 19.288 ( -3.517 -3.517 11.350) 12.392 19.348 ( -6.791 -6.791 8.441) 12.786 19.840 ( 4.985 4.985 2.875) 7.614 19.960 ( 3.224 3.224 11.056) 11.959 20.421 ( 13.304 13.304 -7.539) 20.269 21.782 ( 6.705 6.705 -32.176) 33.544 22.426 ( -17.761 -17.761 19.918) 32.057 22.778 ( 2.295 2.295 18.243) 18.529 24.018 ( 16.350 16.350 12.042) 26.070 24.352 ( 5.717 5.717 32.706) 33.690 25.852 ( 3.228 3.228 6.848) 8.230 26.388 ( 0.307 0.307 -2.539) 2.576 26.407 ( 0.613 0.613 -1.969) 2.151 26.985 ( -0.466 -0.466 -1.422) 1.567 26.991 ( -0.329 -0.329 -1.627) 1.692 27.008 ( -0.892 -0.892 0.286) 1.294 28.114 ( -3.196 -3.196 -10.466) 11.400 28.152 ( -4.247 -4.247 -13.687) 14.947 28.295 ( -7.915 -7.915 -1.485) 11.291 29.000 ( 14.287 14.287 -10.515) 22.778 29.535 ( -6.094 -6.094 13.423) 15.952 29.590 ( -6.276 -6.276 6.723) 11.135 31.392 ( 2.690 2.690 -10.013) 10.711 31.485 ( 6.986 6.986 -7.568) 12.445 31.595 ( 2.552 2.552 -7.287) 8.132 31.710 ( -3.158 -3.158 4.972) 6.683 31.749 ( -1.765 -1.765 7.143) 7.567 32.821 ( -2.364 -2.364 9.372) 9.951 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 11.395 11.647 18.603) 24.731 1.881 ( 5.794 15.772 18.105) 24.701 2.602 ( 2.377 0.691 4.195) 4.871 2.649 ( 1.575 2.425 6.103) 6.753 2.716 ( -0.292 3.660 6.346) 7.332 3.057 ( 5.384 12.276 15.916) 20.809 3.283 ( -1.099 -3.807 -9.680) 10.460 3.398 ( 0.410 -7.564 1.273) 7.681 3.511 ( -4.034 -0.534 -2.103) 4.581 3.560 ( 1.037 -3.489 0.049) 3.640 3.664 ( -3.870 3.415 2.957) 5.948 4.473 ( 5.420 4.311 9.177) 11.497 4.557 ( 1.840 11.225 13.135) 17.375 5.215 ( 10.105 15.615 17.472) 25.518 5.371 ( -0.434 -2.467 -1.107) 2.738 6.094 ( 0.041 -6.639 -7.005) 9.651 6.248 ( -2.974 2.335 -0.849) 3.875 7.392 ( 2.537 4.349 12.128) 13.132 7.435 ( -2.125 -5.853 -20.612) 21.532 8.488 ( 5.237 -2.826 14.497) 15.670 8.726 ( -3.923 11.821 17.928) 21.830 10.227 ( -1.751 -16.536 -23.828) 29.057 10.642 ( -5.313 -0.666 -11.007) 12.240 10.854 ( -15.667 -15.217 -1.654) 21.903 11.511 ( 10.797 -0.992 -7.527) 13.198 11.792 ( -8.677 -5.812 -6.408) 12.253 12.351 ( -7.390 8.747 19.705) 22.791 13.069 ( 15.734 10.830 6.971) 20.334 13.240 ( 12.955 8.255 17.967) 23.639 13.441 ( 0.537 17.184 16.619) 23.911 13.926 ( 1.803 1.248 1.136) 2.470 13.928 ( 1.749 1.359 1.549) 2.703 14.208 ( -0.915 -0.029 -1.116) 1.444 14.311 ( 12.019 25.551 37.919) 47.278 15.832 ( -9.280 -25.992 -31.322) 41.747 16.014 ( -16.087 -19.593 -28.598) 38.217 16.644 ( -0.596 -10.883 -23.800) 26.176 18.054 ( 6.858 -25.452 -25.135) 36.423 18.269 ( 4.858 -4.321 -8.202) 10.466 18.625 ( -9.498 12.569 -15.815) 22.322 18.705 ( -12.532 10.070 -16.227) 22.843 19.335 ( -14.522 -13.918 11.475) 23.157 19.400 ( -8.386 -10.446 18.217) 22.612 19.891 ( 16.281 5.395 -5.288) 17.948 20.203 ( -0.076 13.462 2.066) 13.620 20.502 ( 17.841 4.983 -0.397) 18.528 21.539 ( 4.294 15.026 -23.031) 27.833 22.410 ( -5.635 -27.416 25.249) 37.695 23.182 ( -5.695 11.031 21.560) 24.878 24.375 ( 12.225 8.763 12.110) 19.311 24.916 ( -5.170 12.264 25.498) 28.762 26.010 ( 2.247 4.342 6.958) 8.504 26.339 ( 2.973 -1.251 -2.272) 3.945 26.399 ( -0.607 1.585 -2.186) 2.767 26.931 ( -0.975 -1.875 -3.922) 4.455 26.941 ( -1.127 -1.914 -3.739) 4.349 26.992 ( -1.269 -1.612 0.527) 2.118 27.854 ( 3.358 -7.452 -9.584) 12.596 27.974 ( -4.179 0.168 -10.729) 11.515 28.161 ( -4.669 -7.508 -0.933) 8.891 28.997 ( 7.402 6.776 -13.532) 16.846 29.432 ( 6.835 -11.197 10.038) 16.518 29.891 ( -14.115 15.354 8.806) 22.639 31.245 ( 7.678 0.015 -11.747) 14.034 31.368 ( 10.810 0.556 -16.309) 19.575 31.585 ( -1.686 8.571 -7.378) 11.434 31.714 ( -2.377 -11.177 12.135) 16.669 31.857 ( -4.697 -1.634 9.460) 10.687 32.939 ( -5.272 -0.493 9.318) 10.717 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 6.500 7.638 10.910) 14.820 2.235 ( 2.917 7.328 8.111) 11.314 2.617 ( 4.331 -4.989 1.087) 6.695 2.769 ( 0.099 1.907 5.664) 5.977 2.846 ( -1.158 2.617 4.623) 5.437 3.063 ( -1.343 -4.019 -1.972) 4.674 3.220 ( -0.054 1.729 -5.112) 5.397 3.360 ( -4.276 -0.833 -1.582) 4.635 3.468 ( 1.423 -0.913 -2.404) 2.939 3.561 ( 3.196 -1.325 3.626) 5.012 3.793 ( -2.475 4.999 3.996) 6.862 4.650 ( 6.537 1.885 8.281) 10.718 4.956 ( 0.693 14.849 15.276) 21.315 5.318 ( -0.498 -3.044 1.010) 3.246 5.655 ( 7.999 3.098 5.538) 10.210 5.927 ( 3.029 1.940 0.836) 3.693 6.331 ( -3.433 8.254 2.410) 9.259 6.991 ( -2.563 -9.117 -21.959) 23.914 7.659 ( 2.320 1.384 15.621) 15.853 8.620 ( 2.326 -5.220 10.551) 11.999 9.155 ( -6.269 12.103 16.140) 21.125 9.714 ( 1.292 -13.567 -15.167) 20.390 10.427 ( -8.920 -4.203 -14.398) 17.451 10.670 ( -1.592 -10.667 2.875) 11.162 11.427 ( -5.069 -0.649 -2.695) 5.777 11.615 ( -10.093 -6.766 -3.981) 12.786 12.842 ( -2.099 16.770 20.217) 26.351 13.243 ( 15.508 3.277 4.677) 16.526 13.644 ( 2.862 13.546 12.162) 18.429 13.848 ( 2.067 8.961 11.552) 14.765 13.944 ( 1.088 -0.914 -0.091) 1.424 13.982 ( 3.580 3.288 3.931) 6.251 14.220 ( -0.667 2.436 1.074) 2.745 14.945 ( 3.928 -13.747 -14.357) 20.261 15.312 ( -3.743 2.706 -7.011) 8.395 15.409 ( 3.101 2.220 8.096) 8.949 16.172 ( -2.707 -9.431 -18.984) 21.370 17.235 ( 8.242 -33.081 -29.616) 45.160 18.104 ( 4.369 -2.871 -6.442) 8.296 18.567 ( -23.129 16.795 -21.163) 35.565 18.679 ( -4.153 15.524 -14.607) 21.716 19.298 ( -18.198 -17.360 15.078) 29.324 19.501 ( -7.794 -12.699 18.641) 23.864 19.861 ( 18.267 7.894 -11.253) 22.861 20.368 ( 2.969 15.593 -7.535) 17.570 20.530 ( 19.429 -2.812 2.196) 19.754 21.522 ( 1.475 17.192 -14.233) 22.368 22.388 ( -1.453 -28.895 28.109) 40.338 23.618 ( -2.960 8.068 17.607) 19.592 24.589 ( 1.175 1.832 7.072) 7.400 25.359 ( -12.945 7.269 15.537) 21.490 26.151 ( 1.656 3.522 4.462) 5.920 26.304 ( 3.650 -0.202 -0.975) 3.783 26.379 ( -0.302 0.023 -2.350) 2.369 26.825 ( -0.921 -2.726 -5.202) 5.945 26.852 ( -0.145 -2.083 -3.570) 4.136 26.981 ( -1.256 -1.102 0.555) 1.761 27.664 ( 6.913 -4.068 -5.222) 9.571 27.860 ( 0.578 -0.212 -4.958) 4.997 28.076 ( -1.546 -2.553 -0.814) 3.094 28.845 ( 6.638 -2.428 -8.320) 10.917 29.511 ( -7.609 4.844 3.326) 9.613 30.227 ( 2.129 16.458 6.302) 17.752 31.014 ( 14.090 -9.668 -11.938) 20.845 31.174 ( 2.744 8.158 -16.376) 18.500 31.589 ( -2.148 7.015 -7.131) 10.231 31.733 ( -2.928 -12.712 13.740) 18.946 31.950 ( -4.987 -5.060 9.862) 12.154 33.049 ( -6.432 -0.878 6.717) 9.341 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 2.945 -0.908 0.908) 3.212 2.327 ( 3.157 1.485 -1.485) 3.792 2.557 ( 6.178 -5.562 5.562) 10.002 2.830 ( -0.728 -1.930 1.930) 2.825 2.900 ( -1.225 -0.606 0.606) 1.495 3.036 ( -1.043 -1.552 1.552) 2.430 3.188 ( -1.274 3.044 -3.044) 4.489 3.335 ( -5.391 1.463 -1.463) 5.775 3.441 ( 2.917 0.555 -0.555) 3.021 3.579 ( 3.177 -1.672 1.672) 3.961 3.860 ( -1.896 1.225 -1.225) 2.568 4.728 ( 7.015 -3.478 3.478) 8.567 5.285 ( -0.883 -0.951 0.951) 1.609 5.340 ( -2.620 -0.254 0.254) 2.645 5.461 ( 7.421 -1.874 1.874) 7.880 6.083 ( 6.926 -0.028 0.028) 6.926 6.521 ( -3.981 6.524 -6.524) 10.049 6.641 ( -2.693 3.830 -3.830) 6.049 7.808 ( 4.185 -9.417 9.417) 13.960 8.639 ( -2.028 -6.825 6.825) 9.862 9.389 ( -7.633 0.631 -0.631) 7.685 9.513 ( 3.337 -2.433 2.433) 4.793 10.242 ( -5.769 3.403 -3.403) 7.512 10.619 ( 1.257 -5.333 5.333) 7.647 11.404 ( -11.343 0.890 -0.890) 11.412 11.532 ( -11.199 -2.154 2.154) 11.606 13.181 ( 6.748 -4.064 4.064) 8.864 13.322 ( 5.642 3.561 -3.561) 7.563 13.820 ( -1.196 2.448 -2.448) 3.663 13.899 ( -0.277 -1.578 1.578) 2.248 13.958 ( -3.953 -1.961 1.961) 4.829 14.176 ( 11.788 0.045 -0.045) 11.788 14.232 ( -5.889 -0.053 0.053) 5.889 14.597 ( 7.797 0.272 -0.272) 7.806 14.980 ( 3.120 4.469 -4.469) 7.048 15.925 ( -4.164 6.349 -6.349) 9.897 16.299 ( 10.117 -4.599 4.599) 12.028 16.315 ( 6.182 -1.792 1.792) 6.681 18.033 ( 3.738 1.864 -1.864) 4.575 18.533 ( -24.849 19.684 -19.684) 37.315 18.689 ( -3.847 15.878 -15.878) 22.781 19.280 ( -19.266 -17.415 17.415) 31.268 19.549 ( -7.849 -16.568 16.568) 24.710 19.830 ( 19.041 11.632 -11.632) 25.163 20.434 ( 2.589 17.055 -17.055) 24.258 20.512 ( 21.390 -7.196 7.196) 23.687 21.553 ( 0.762 13.903 -13.903) 19.676 22.384 ( -0.350 -29.065 29.065) 41.106 23.820 ( 0.869 -4.716 4.716) 6.725 24.645 ( -6.320 -2.562 2.562) 7.286 25.526 ( -17.180 -3.719 3.719) 17.967 26.217 ( 1.679 0.046 -0.046) 1.681 26.300 ( 3.520 0.406 -0.406) 3.566 26.352 ( -0.173 0.808 -0.808) 1.156 26.758 ( 1.019 0.937 -0.937) 1.672 26.807 ( 0.600 1.034 -1.034) 1.580 26.977 ( -1.242 -0.743 0.743) 1.627 27.597 ( 8.727 0.278 -0.278) 8.735 27.825 ( 2.627 1.289 -1.289) 3.197 28.055 ( -0.703 0.027 -0.027) 0.705 28.761 ( 6.332 1.619 -1.619) 6.733 29.580 ( -15.139 3.994 -3.994) 16.159 30.465 ( 19.014 8.487 -8.487) 22.485 30.773 ( 5.231 -2.746 2.746) 6.515 31.118 ( 1.937 12.613 -12.613) 17.942 31.588 ( -2.607 7.029 -7.029) 10.277 31.739 ( -2.787 -13.871 13.871) 19.813 31.985 ( -5.101 -8.209 8.209) 12.681 33.092 ( -6.718 -3.455 3.455) 8.307 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 7.427 7.427 11.275) 15.409 2.184 ( 7.418 7.418 10.801) 15.057 2.703 ( 1.716 1.716 5.140) 5.684 2.757 ( 0.959 0.959 4.953) 5.135 2.802 ( -0.064 -0.064 6.182) 6.183 3.092 ( -3.808 -3.808 -3.791) 6.586 3.207 ( 2.169 2.169 -4.522) 5.464 3.321 ( -4.371 -4.371 -4.749) 7.795 3.484 ( 0.820 0.820 -1.622) 1.995 3.648 ( -0.041 -0.041 2.515) 2.515 3.687 ( 1.579 1.579 7.777) 8.091 4.725 ( 5.790 5.790 11.601) 14.200 4.810 ( 7.725 7.725 14.262) 17.966 5.340 ( -2.498 -2.498 1.778) 3.955 5.690 ( 15.405 15.405 17.627) 28.023 5.959 ( -3.286 -3.286 -9.513) 10.588 6.222 ( 0.721 0.721 1.232) 1.600 7.035 ( -4.885 -4.885 -24.975) 25.912 7.668 ( 2.182 2.182 19.661) 19.901 8.741 ( -2.600 -2.600 12.935) 13.448 8.955 ( 1.282 1.282 18.665) 18.753 9.855 ( -5.684 -5.684 -18.925) 20.562 10.354 ( -8.737 -8.737 -11.178) 16.662 10.746 ( -7.432 -7.432 5.512) 11.868 11.402 ( -2.708 -2.708 -11.716) 12.326 11.577 ( -12.506 -12.506 -2.047) 17.804 12.693 ( 9.525 9.525 23.611) 27.183 13.370 ( 11.641 11.641 5.707) 17.424 13.551 ( 5.153 5.153 7.522) 10.473 13.782 ( 9.249 9.249 17.357) 21.733 13.973 ( 2.227 2.227 2.185) 3.833 13.975 ( 1.572 1.572 0.874) 2.389 14.194 ( 1.520 1.520 0.562) 2.222 15.067 ( 17.675 17.675 26.827) 36.668 15.224 ( -13.373 -13.373 -28.727) 34.394 15.469 ( -8.363 -8.363 -10.472) 15.796 16.231 ( -6.585 -6.585 -25.738) 27.371 17.756 ( -9.379 -9.379 -24.490) 27.851 18.008 ( -5.332 -5.332 -28.205) 29.195 18.241 ( 1.401 1.401 -9.259) 9.468 18.469 ( 5.442 5.442 -15.561) 17.360 19.290 ( -21.035 -21.035 18.031) 34.786 19.540 ( -11.736 -11.736 20.854) 26.652 19.983 ( 16.240 16.240 -15.167) 27.523 20.204 ( 12.220 12.220 -12.560) 21.364 20.760 ( 10.596 10.596 5.212) 15.865 21.375 ( 8.604 8.604 -13.064) 17.853 22.632 ( -18.015 -18.015 28.467) 38.203 23.503 ( 2.923 2.923 25.592) 25.924 24.610 ( 2.389 2.389 3.914) 5.170 25.172 ( -5.459 -5.459 20.670) 22.065 26.137 ( 2.950 2.950 5.160) 6.635 26.351 ( 1.319 1.319 -1.333) 2.293 26.360 ( 0.783 0.783 -2.818) 3.027 26.835 ( -1.502 -1.502 -5.388) 5.792 26.868 ( -1.311 -1.311 -4.029) 4.435 26.979 ( -1.738 -1.738 0.830) 2.595 27.786 ( 1.890 1.890 -7.184) 7.665 27.835 ( 1.893 1.893 -4.411) 5.159 28.087 ( -3.773 -3.773 -0.562) 5.365 28.935 ( 5.574 5.574 -9.484) 12.332 29.409 ( -6.332 -6.332 -5.805) 10.672 30.094 ( 13.241 13.241 15.104) 24.058 31.107 ( 5.996 5.996 -16.661) 18.695 31.327 ( 7.002 7.002 -17.660) 20.246 31.417 ( 1.808 1.808 -10.157) 10.474 31.830 ( -8.999 -8.999 15.068) 19.723 31.938 ( -7.531 -7.531 13.588) 17.265 32.998 ( -5.740 -5.740 9.820) 12.740 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 4.735 2.940 4.067) 6.899 2.354 ( 3.639 2.892 1.917) 5.028 2.737 ( 5.967 -5.191 4.309) 9.007 2.834 ( -1.531 -0.139 4.524) 4.778 2.875 ( -2.373 0.007 3.170) 3.959 3.043 ( -1.554 -1.735 2.078) 3.122 3.147 ( 0.429 0.534 -5.086) 5.132 3.222 ( -7.129 0.219 -3.979) 8.167 3.473 ( 3.226 1.721 -2.177) 4.255 3.665 ( 3.774 -2.378 3.115) 5.441 3.794 ( -2.413 2.932 0.906) 3.904 4.899 ( 10.547 -1.492 8.119) 13.393 5.151 ( -1.030 11.480 9.542) 14.963 5.335 ( -1.726 -2.970 3.014) 4.570 5.708 ( 8.487 -9.215 -7.355) 14.527 6.112 ( 6.948 13.020 8.081) 16.826 6.302 ( -1.908 7.729 -0.183) 7.963 6.624 ( -4.927 -4.724 -20.731) 21.826 7.993 ( 5.417 -3.517 23.295) 24.174 8.714 ( -8.111 -12.999 2.510) 15.527 9.223 ( -9.627 1.018 11.312) 14.889 9.640 ( 6.594 -2.550 -1.067) 7.150 10.112 ( -10.048 -1.750 -10.652) 14.747 10.747 ( 1.190 -7.628 8.579) 11.541 11.219 ( -12.483 -1.895 -6.469) 14.187 11.411 ( -15.895 -10.207 3.174) 19.155 13.192 ( 9.328 13.784 19.235) 25.436 13.478 ( 13.088 -4.067 -0.293) 13.708 13.723 ( -2.977 8.134 1.891) 8.865 13.908 ( -5.206 -2.645 -0.856) 5.901 13.952 ( 1.222 -3.663 -0.496) 3.893 14.086 ( -4.908 4.123 1.495) 6.582 14.313 ( 10.170 5.510 0.743) 11.591 14.784 ( 9.148 -3.439 -7.106) 12.084 15.010 ( 0.505 -0.487 -13.235) 13.253 15.802 ( -6.398 -1.970 -18.249) 19.438 16.080 ( 15.881 25.382 37.159) 47.720 16.995 ( 15.504 -34.838 -27.504) 47.016 17.785 ( -29.499 20.113 -25.933) 44.127 18.140 ( 5.888 0.743 -5.557) 8.131 18.402 ( -2.791 14.064 -15.280) 20.954 19.258 ( -24.013 -23.032 21.758) 39.756 19.644 ( -12.542 -16.184 20.809) 29.193 19.951 ( 24.195 15.109 -18.200) 33.836 20.212 ( 9.228 22.850 -22.104) 33.104 20.902 ( 19.435 -1.592 5.880) 20.367 21.372 ( -0.167 11.378 -9.658) 14.926 22.721 ( -10.733 -25.089 27.849) 38.990 23.895 ( 3.708 -0.202 21.088) 21.413 24.573 ( -9.625 -5.550 -2.067) 11.301 25.322 ( -18.420 -7.878 13.179) 23.980 26.230 ( 2.606 2.205 2.285) 4.108 26.326 ( 1.029 0.608 -2.403) 2.684 26.351 ( 1.123 0.472 -1.027) 1.593 26.769 ( 1.402 0.727 -2.845) 3.254 26.806 ( 0.544 0.457 -3.247) 3.324 26.970 ( -1.784 -1.435 1.090) 2.536 27.735 ( 9.437 1.109 -2.534) 9.834 27.837 ( 3.161 3.822 -3.068) 5.832 28.046 ( -1.580 -1.225 -0.065) 2.000 28.874 ( 9.851 0.464 -4.015) 10.648 29.287 ( -12.438 4.749 -8.648) 15.876 30.515 ( 19.512 20.281 6.846) 28.963 30.993 ( 6.157 9.623 -14.646) 18.575 31.036 ( 13.012 -8.901 -13.587) 20.812 31.385 ( -6.951 11.389 -11.896) 17.876 31.885 ( -6.731 -14.406 16.227) 22.719 32.004 ( -10.868 -10.061 12.678) 19.496 33.044 ( -8.571 -6.192 8.078) 13.306 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 1.432 1.432 -1.927) 2.796 2.391 ( 1.762 1.762 -1.268) 2.796 2.853 ( -2.985 -2.985 1.399) 4.447 2.853 ( -1.927 -1.927 3.513) 4.447 2.860 ( -1.158 -1.158 1.158) 2.005 3.084 ( -3.533 -3.533 -1.320) 5.168 3.084 ( -0.298 -0.298 5.151) 5.168 3.115 ( 2.851 2.851 -2.851) 4.938 3.483 ( 2.846 2.846 -2.846) 4.929 3.749 ( -1.624 -1.624 -2.407) 3.326 3.749 ( 1.063 1.063 2.967) 3.326 5.127 ( -2.819 -2.819 -6.699) 7.795 5.127 ( 3.526 3.526 5.991) 7.795 5.345 ( -2.927 -2.927 2.927) 5.070 5.744 ( 4.049 4.049 -4.049) 7.012 6.277 ( 3.532 3.532 -3.532) 6.118 6.319 ( -0.897 -0.897 -10.883) 10.957 6.319 ( 6.956 6.956 4.823) 10.957 8.429 ( -16.444 -16.444 -8.818) 24.870 8.429 ( 0.397 0.397 24.864) 24.870 9.249 ( -9.853 -9.853 9.853) 17.065 9.830 ( -4.032 -4.032 -11.680) 12.997 9.830 ( 6.443 6.443 9.269) 12.997 10.947 ( -9.338 -9.338 -5.789) 14.419 10.947 ( 0.747 0.747 14.381) 14.419 11.311 ( -11.663 -11.663 11.663) 20.201 13.485 ( 7.912 7.912 -7.912) 13.704 13.683 ( -10.494 -10.494 -3.773) 15.313 13.683 ( -0.983 -0.983 15.250) 15.313 13.688 ( 4.628 4.628 -4.628) 8.016 13.991 ( -2.481 -2.481 -2.076) 4.077 13.991 ( 0.557 0.557 4.000) 4.077 14.365 ( 8.834 8.834 -8.834) 15.301 14.936 ( 5.475 5.475 -5.490) 9.492 14.936 ( 5.485 5.485 -5.471) 9.492 15.532 ( 2.161 2.161 -2.161) 3.743 16.755 ( 0.300 0.300 -0.300) 0.520 17.003 ( -5.377 -5.377 -27.130) 28.175 17.003 ( 16.294 16.294 16.213) 28.175 18.208 ( 3.988 3.988 -11.523) 12.829 18.208 ( 9.011 9.011 -1.476) 12.829 19.241 ( -24.678 -24.678 24.678) 42.744 19.709 ( -18.648 -18.648 18.648) 32.299 20.052 ( 18.927 18.927 -26.584) 37.725 20.052 ( 24.032 24.032 -16.375) 37.725 21.198 ( 0.361 0.361 -13.947) 13.957 21.198 ( 9.419 9.419 4.168) 13.957 22.842 ( -20.928 -20.928 20.928) 36.248 24.282 ( -13.727 -13.727 -9.080) 21.432 24.282 ( 1.478 1.478 21.330) 21.432 25.275 ( -15.594 -15.594 15.594) 27.009 26.288 ( 0.212 0.212 -3.048) 3.063 26.288 ( 2.103 2.103 0.733) 3.063 26.356 ( 0.740 0.740 -0.740) 1.281 26.774 ( 1.630 1.630 -3.032) 3.809 26.774 ( 2.565 2.565 -1.162) 3.809 26.965 ( -1.555 -1.555 1.555) 2.693 27.819 ( 3.343 3.343 -6.528) 8.060 27.819 ( 5.467 5.467 -2.281) 8.060 28.034 ( -0.935 -0.935 0.935) 1.620 29.019 ( -0.834 -0.834 -11.877) 11.935 29.019 ( 7.640 7.640 5.071) 11.935 30.778 ( 19.391 19.391 -19.391) 33.587 30.924 ( 11.204 11.204 -11.204) 19.406 31.108 ( -2.075 -2.075 -10.581) 10.980 31.108 ( 6.362 6.362 6.293) 10.980 31.986 ( -14.143 -14.143 10.387) 22.537 31.986 ( -11.639 -11.639 15.395) 22.537 33.040 ( -8.551 -8.551 8.551) 14.810 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 15.639 15.639 15.639) 27.088 1.766 ( 15.639 15.639 15.639) 27.088 2.609 ( 3.413 3.413 3.413) 5.911 2.609 ( 3.413 3.413 3.413) 5.911 2.659 ( 2.874 2.874 2.874) 4.977 2.946 ( 18.164 18.164 18.164) 31.461 3.401 ( -3.084 -3.084 -3.084) 5.342 3.401 ( -3.084 -3.084 -3.084) 5.342 3.433 ( -3.227 -3.227 -3.227) 5.590 3.589 ( -0.666 -0.666 -0.666) 1.153 3.589 ( -0.666 -0.666 -0.666) 1.153 4.462 ( 7.656 7.656 7.656) 13.261 4.462 ( 7.656 7.656 7.656) 13.261 5.172 ( 13.454 13.454 13.454) 23.302 5.380 ( -1.117 -1.117 -1.117) 1.935 6.189 ( -2.832 -2.832 -2.832) 4.906 6.189 ( -2.832 -2.832 -2.832) 4.906 7.306 ( 7.657 7.657 7.657) 13.263 7.605 ( -11.545 -11.545 -11.545) 19.997 8.482 ( 7.544 7.544 7.544) 13.067 8.482 ( 7.544 7.544 7.544) 13.067 10.549 ( -14.419 -14.419 -14.419) 24.974 10.549 ( -14.419 -14.419 -14.419) 24.974 10.712 ( -3.205 -3.205 -3.205) 5.551 11.766 ( -8.261 -8.261 -8.261) 14.309 11.766 ( -8.261 -8.261 -8.261) 14.309 12.042 ( 14.242 14.242 14.242) 24.667 13.207 ( 16.319 16.319 16.319) 28.264 13.240 ( 10.753 10.753 10.753) 18.625 13.240 ( 10.753 10.753 10.753) 18.625 13.935 ( 1.619 1.619 1.619) 2.804 13.935 ( 1.619 1.619 1.619) 2.804 14.104 ( 28.110 28.110 28.110) 48.689 14.207 ( -0.916 -0.916 -0.916) 1.586 16.044 ( -22.928 -22.928 -22.928) 39.712 16.044 ( -22.928 -22.928 -22.928) 39.712 16.832 ( -13.345 -13.345 -13.345) 23.114 18.401 ( -13.188 -13.188 -13.188) 22.843 18.407 ( -1.623 -1.623 -1.623) 2.811 18.667 ( -5.064 -5.064 -5.064) 8.771 18.667 ( -5.064 -5.064 -5.064) 8.771 19.114 ( -5.570 -5.570 -5.570) 9.647 19.114 ( -5.570 -5.570 -5.570) 9.647 20.112 ( 8.356 8.356 8.356) 14.473 20.112 ( 8.356 8.356 8.356) 14.473 20.700 ( 6.779 6.779 6.779) 11.741 21.971 ( -3.502 -3.502 -3.502) 6.066 21.971 ( -3.502 -3.502 -3.502) 6.066 22.944 ( 10.035 10.035 10.035) 17.381 24.529 ( 11.673 11.673 11.673) 20.219 24.529 ( 11.673 11.673 11.673) 20.219 25.975 ( 5.101 5.101 5.101) 8.835 26.398 ( -0.387 -0.387 -0.387) 0.671 26.398 ( -0.387 -0.387 -0.387) 0.671 26.958 ( -2.271 -2.271 -2.271) 3.933 26.958 ( -2.271 -2.271 -2.271) 3.933 26.973 ( -0.646 -0.646 -0.646) 1.119 28.015 ( -5.847 -5.847 -5.847) 10.127 28.015 ( -5.847 -5.847 -5.847) 10.127 28.074 ( -2.788 -2.788 -2.788) 4.829 29.358 ( -3.614 -3.614 -3.614) 6.259 29.358 ( -3.614 -3.614 -3.614) 6.259 29.549 ( 14.365 14.365 14.365) 24.881 31.480 ( -0.862 -0.862 -0.862) 1.493 31.480 ( -0.862 -0.862 -0.862) 1.493 31.675 ( -0.684 -0.684 -0.684) 1.185 31.675 ( -0.684 -0.684 -0.684) 1.185 31.693 ( 0.076 0.076 0.076) 0.132 32.790 ( 0.631 0.631 0.631) 1.093 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 11.229 9.844 9.844) 17.885 2.165 ( 6.643 10.759 10.759) 16.602 2.680 ( 5.763 1.481 1.481) 6.132 2.720 ( 2.103 3.265 3.265) 5.074 2.764 ( -0.932 4.353 4.353) 6.227 3.083 ( -2.742 -4.210 -4.210) 6.555 3.277 ( -1.515 -4.027 -4.027) 5.893 3.317 ( -4.342 -2.297 -2.297) 5.423 3.542 ( 3.261 -1.433 -1.433) 3.840 3.546 ( 5.450 4.536 4.536) 8.418 3.668 ( -3.827 6.135 6.135) 9.483 4.669 ( 10.893 7.042 7.042) 14.760 4.777 ( 3.696 13.453 13.453) 19.381 5.306 ( -1.209 -0.853 -0.853) 1.708 5.678 ( 17.224 16.133 16.133) 28.587 6.020 ( 2.964 -6.280 -6.280) 9.363 6.208 ( -7.317 2.946 2.946) 8.420 7.200 ( -7.516 -15.917 -15.917) 23.732 7.536 ( 4.363 8.540 8.540) 12.841 8.600 ( 8.669 2.532 2.532) 9.380 8.834 ( -6.896 13.289 13.289) 20.018 9.988 ( 2.678 -17.520 -17.520) 24.922 10.347 ( -22.213 -6.177 -6.177) 23.869 10.639 ( -0.733 -1.893 -1.893) 2.775 11.456 ( -5.209 -10.516 -10.516) 15.758 11.530 ( -13.698 -8.292 -8.292) 18.032 12.567 ( 7.885 20.336 20.336) 29.821 13.414 ( 14.825 3.992 3.992) 15.864 13.548 ( 4.930 10.124 10.124) 15.143 13.720 ( 9.404 15.885 15.885) 24.354 13.969 ( 2.215 0.252 0.252) 2.243 13.987 ( 2.037 2.058 2.058) 3.553 14.203 ( 0.819 1.470 1.470) 2.235 14.975 ( 22.731 29.754 29.754) 47.826 15.353 ( -8.517 -19.854 -19.854) 29.340 15.483 ( -17.784 -17.517 -17.517) 30.495 16.379 ( -7.701 -17.401 -17.401) 25.786 17.799 ( 10.304 -27.351 -27.351) 40.029 18.289 ( 6.934 -5.698 -5.698) 10.631 18.460 ( -21.843 -5.783 -5.783) 23.324 18.648 ( -16.101 1.163 1.163) 16.185 18.921 ( -11.878 -5.778 -5.778) 14.417 19.147 ( -14.701 3.271 3.271) 15.412 20.211 ( 18.260 1.609 1.609) 18.402 20.398 ( 2.548 8.142 8.142) 11.793 20.822 ( 20.126 1.896 1.896) 20.304 21.750 ( 5.678 -3.308 -3.308) 7.357 22.078 ( -8.109 2.262 2.262) 8.717 23.329 ( 0.829 15.811 15.811) 22.375 24.620 ( 10.085 0.140 0.140) 10.087 24.953 ( -13.545 11.396 11.396) 21.052 26.120 ( 3.530 4.774 4.774) 7.618 26.366 ( 2.419 -0.970 -0.970) 2.781 26.394 ( -0.810 -0.648 -0.648) 1.223 26.870 ( -1.681 -3.445 -3.445) 5.153 26.881 ( -1.667 -2.559 -2.559) 3.984 26.960 ( -1.346 -0.365 -0.365) 1.442 27.842 ( 6.596 -4.317 -4.317) 8.988 27.915 ( -1.104 -2.095 -2.095) 3.162 28.041 ( -4.077 -0.432 -0.432) 4.122 29.094 ( 8.964 -8.505 -8.505) 15.001 29.367 ( -9.274 0.588 0.588) 9.312 30.060 ( 7.072 18.837 18.837) 27.563 31.333 ( 7.399 -5.324 -5.324) 10.556 31.492 ( 11.809 -9.920 -9.920) 18.337 31.548 ( -6.035 1.488 1.488) 6.391 31.626 ( -0.882 -1.546 -1.546) 2.357 31.770 ( -7.995 2.597 2.597) 8.799 32.847 ( -8.737 2.724 2.724) 9.548 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 6.304 4.156 4.156) 8.619 2.365 ( 4.195 3.405 3.405) 6.387 2.661 ( 9.078 -1.946 -1.946) 9.486 2.793 ( -0.321 1.627 1.627) 2.323 2.860 ( -1.764 1.885 1.885) 3.197 3.006 ( -1.945 -0.624 -0.624) 2.135 3.190 ( -2.627 -1.795 -1.795) 3.654 3.259 ( -7.585 -1.382 -1.382) 7.832 3.515 ( 5.122 -0.463 -0.463) 5.164 3.608 ( 3.757 0.875 0.875) 3.955 3.815 ( -2.738 2.729 2.729) 4.732 4.823 ( 12.278 3.134 3.134) 13.053 5.169 ( -0.110 12.072 12.072) 17.073 5.289 ( -0.610 -0.094 -0.094) 0.624 5.690 ( 11.296 -9.176 -9.176) 17.204 6.151 ( 10.289 8.062 8.062) 15.358 6.376 ( -7.539 8.807 8.807) 14.559 6.754 ( -6.361 -14.257 -14.257) 21.142 7.777 ( 7.281 6.969 6.969) 12.253 8.578 ( -1.225 -3.286 -3.286) 4.806 9.156 ( -15.121 7.441 7.441) 18.423 9.636 ( 8.686 -6.149 -6.149) 12.291 10.199 ( -10.729 -3.594 -3.594) 11.872 10.606 ( 1.877 -0.529 -0.529) 2.020 11.230 ( -14.003 -4.506 -4.506) 15.384 11.343 ( -17.160 -3.952 -3.952) 18.047 13.121 ( 6.982 16.315 16.315) 24.106 13.462 ( 10.766 -1.067 -1.067) 10.872 13.785 ( -1.807 6.374 6.374) 9.194 13.906 ( -0.645 -4.445 -4.445) 6.320 13.908 ( -0.775 -1.576 -1.576) 2.359 14.107 ( -4.671 3.743 3.743) 7.060 14.351 ( 16.140 7.266 7.266) 19.133 14.803 ( 7.496 -10.146 -10.146) 16.189 15.110 ( -1.807 -7.583 -7.583) 10.876 15.941 ( -9.136 -10.606 -10.606) 17.562 15.979 ( 17.155 34.049 34.049) 51.117 16.937 ( 15.905 -32.453 -32.453) 48.573 18.154 ( 8.189 -2.833 -2.833) 9.116 18.349 ( -28.166 -1.989 -1.989) 28.307 18.700 ( -21.390 2.235 2.235) 21.622 18.791 ( -13.226 -3.471 -3.471) 14.108 19.224 ( -14.708 1.623 1.623) 14.886 20.226 ( 20.359 -0.067 -0.067) 20.359 20.560 ( 2.477 3.085 3.085) 5.017 20.831 ( 27.100 -0.502 -0.502) 27.109 21.728 ( 1.357 0.435 0.435) 1.490 22.116 ( -1.734 0.628 0.628) 1.948 23.736 ( 2.338 10.152 10.152) 14.546 24.547 ( -5.318 -3.745 -3.745) 7.506 25.162 ( -23.485 3.464 3.464) 23.991 26.229 ( 2.749 2.555 2.555) 4.540 26.348 ( 2.357 -0.273 -0.273) 2.388 26.363 ( -0.368 -1.173 -1.173) 1.700 26.795 ( 1.219 -1.419 -1.419) 2.348 26.831 ( 0.363 -0.892 -0.892) 1.312 26.953 ( -1.486 -0.125 -0.125) 1.497 27.762 ( 10.870 -1.413 -1.413) 11.052 27.887 ( 3.694 -0.223 -0.223) 3.707 28.039 ( -1.781 0.124 0.124) 1.790 28.913 ( 9.285 -3.583 -3.583) 10.577 29.389 ( -13.753 0.587 0.587) 13.778 30.587 ( 13.426 17.934 17.934) 28.697 31.067 ( 15.950 -14.733 -14.733) 26.240 31.281 ( 3.865 -2.656 -2.656) 5.390 31.570 ( -3.975 0.316 0.316) 4.000 31.598 ( -4.206 -0.511 -0.511) 4.268 31.823 ( -8.454 1.012 1.012) 8.574 32.910 ( -12.225 1.305 1.305) 12.363 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 34.010 0.000 0.000) 34.010 1.035 ( 34.010 0.000 0.000) 34.010 1.996 ( 61.096 0.000 0.000) 61.096 2.522 ( 4.792 0.000 0.000) 4.792 2.522 ( 4.792 0.000 0.000) 4.792 2.540 ( 5.715 0.000 0.000) 5.715 3.557 ( -0.432 -0.000 -0.000) 0.432 3.557 ( -0.432 -0.000 -0.000) 0.432 3.577 ( -5.703 -0.000 -0.000) 5.703 3.638 ( 0.116 0.000 0.000) 0.116 3.677 ( -1.313 -0.000 -0.000) 1.313 4.231 ( 7.480 0.000 0.000) 7.480 4.231 ( 7.480 0.000 0.000) 7.480 4.719 ( 2.776 0.000 0.000) 2.776 5.498 ( -4.967 -0.000 -0.000) 4.967 6.279 ( -4.145 -0.000 -0.000) 4.145 6.279 ( -4.145 -0.000 -0.000) 4.145 7.038 ( 16.927 0.000 0.000) 16.927 7.788 ( -19.530 -0.000 -0.000) 19.530 8.319 ( 15.379 0.000 0.000) 15.379 8.319 ( 15.379 0.000 0.000) 15.379 10.831 ( -8.413 -0.000 -0.000) 8.413 10.926 ( -29.532 -0.000 -0.000) 29.532 11.480 ( -12.339 -0.000 -0.000) 12.339 11.480 ( -12.339 -0.000 -0.000) 12.339 11.910 ( 0.761 0.000 0.000) 0.761 12.254 ( 8.716 0.000 0.000) 8.716 12.578 ( 10.547 0.000 0.000) 10.547 12.754 ( 19.444 0.000 0.000) 19.444 12.754 ( 19.444 0.000 0.000) 19.444 13.230 ( 41.085 0.000 0.000) 41.085 13.886 ( 0.696 0.000 0.000) 0.696 13.886 ( 0.696 0.000 0.000) 0.696 14.240 ( -1.389 -0.000 -0.000) 1.389 16.970 ( -30.852 -0.000 -0.000) 30.852 16.970 ( -30.852 -0.000 -0.000) 30.852 17.044 ( -25.488 -0.000 -0.000) 25.488 18.394 ( -5.569 -0.000 -0.000) 5.569 18.491 ( -15.562 -0.000 -0.000) 15.562 18.913 ( -13.938 -0.000 -0.000) 13.938 18.913 ( -13.938 -0.000 -0.000) 13.938 19.300 ( 23.215 0.000 0.000) 23.215 19.394 ( 9.314 0.000 0.000) 9.314 19.952 ( 13.195 0.000 0.000) 13.195 19.952 ( 13.195 0.000 0.000) 13.195 20.015 ( -23.516 -0.000 -0.000) 23.516 21.671 ( -35.089 -0.000 -0.000) 35.089 22.756 ( 19.429 0.000 0.000) 19.429 22.756 ( 19.429 0.000 0.000) 19.429 23.747 ( 16.935 0.000 0.000) 16.935 24.261 ( 36.046 0.000 0.000) 36.046 25.804 ( 7.651 0.000 0.000) 7.651 26.383 ( -2.908 -0.000 -0.000) 2.908 26.383 ( -2.908 -0.000 -0.000) 2.908 26.993 ( -1.312 -0.000 -0.000) 1.312 26.993 ( -1.312 -0.000 -0.000) 1.312 27.018 ( 0.929 0.000 0.000) 0.929 28.218 ( -15.594 -0.000 -0.000) 15.594 28.218 ( -15.594 -0.000 -0.000) 15.594 28.349 ( 0.826 0.000 0.000) 0.826 28.797 ( -2.739 -0.000 -0.000) 2.739 29.684 ( 6.245 0.000 0.000) 6.245 29.684 ( 6.245 0.000 0.000) 6.245 31.298 ( -10.351 -0.000 -0.000) 10.351 31.350 ( -10.254 -0.000 -0.000) 10.254 31.555 ( -7.281 -0.000 -0.000) 7.281 31.775 ( 8.235 0.000 0.000) 8.235 31.775 ( 8.235 0.000 0.000) 8.235 32.870 ( 9.381 0.000 0.000) 9.381 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 5.923 5.923 4.607) 9.559 2.365 ( 5.157 5.157 5.198) 8.955 2.768 ( 2.105 2.105 1.766) 3.461 2.795 ( 1.551 1.551 1.079) 2.445 2.802 ( 0.360 0.360 3.378) 3.416 3.002 ( -2.232 -2.232 -0.590) 3.211 3.189 ( -4.524 -4.524 -4.343) 7.732 3.191 ( -2.821 -2.821 -2.722) 4.830 3.559 ( 3.751 3.751 -2.680) 5.944 3.654 ( 0.457 0.457 3.870) 3.924 3.746 ( 1.796 1.796 3.800) 4.570 4.937 ( 8.880 8.880 6.865) 14.311 5.033 ( 7.089 7.089 11.997) 15.634 5.288 ( -1.133 -1.133 0.568) 1.700 5.936 ( 2.457 2.457 -10.415) 10.979 6.103 ( 10.687 10.687 8.333) 17.259 6.222 ( 0.921 0.921 10.499) 10.579 6.813 ( -10.433 -10.433 -18.683) 23.807 7.784 ( 6.798 6.798 15.746) 18.449 8.662 ( -3.073 -3.073 -6.079) 7.473 8.911 ( -5.914 -5.914 12.391) 14.949 9.814 ( 2.986 2.986 -10.839) 11.632 10.074 ( -8.156 -8.156 -0.828) 11.564 10.644 ( -0.660 -0.660 3.826) 3.938 11.187 ( -10.945 -10.945 -10.453) 18.677 11.207 ( -12.887 -12.887 -5.349) 18.994 13.037 ( 13.541 13.541 21.134) 28.520 13.603 ( 4.631 4.631 2.011) 6.851 13.668 ( 2.615 2.615 3.254) 4.926 13.919 ( 0.075 0.075 -3.959) 3.961 13.981 ( -1.800 -1.800 -1.944) 3.203 14.005 ( -1.479 -1.479 2.330) 3.132 14.416 ( 15.273 15.273 11.114) 24.291 14.986 ( -2.938 -2.938 -12.881) 13.535 15.106 ( -6.372 -6.372 -7.302) 11.598 15.852 ( 26.723 26.723 35.882) 52.113 15.963 ( -11.949 -11.949 -19.493) 25.798 17.512 ( -7.413 -7.413 -24.340) 26.501 17.876 ( -3.758 -3.758 -31.663) 32.106 18.305 ( 3.172 3.172 -4.330) 6.235 18.510 ( -16.867 -16.867 13.102) 27.215 18.689 ( -5.738 -5.738 -9.387) 12.408 19.132 ( -15.392 -15.392 19.151) 28.992 20.403 ( 11.611 11.611 -5.349) 17.270 20.503 ( 7.216 7.216 -1.493) 10.314 21.102 ( 13.215 13.215 2.273) 18.827 21.635 ( 9.305 9.305 -18.388) 22.611 22.180 ( -13.640 -13.640 23.189) 30.163 23.659 ( 8.426 8.426 19.717) 23.039 24.586 ( -3.510 -3.510 -11.828) 12.828 24.906 ( -12.975 -12.975 10.650) 21.215 26.229 ( 3.232 3.232 3.400) 5.697 26.366 ( -0.209 -0.209 -1.952) 1.974 26.372 ( 0.080 0.080 -0.627) 0.637 26.818 ( 0.314 0.314 -2.126) 2.172 26.838 ( -0.552 -0.552 -1.136) 1.379 26.942 ( -0.914 -0.914 0.107) 1.297 27.882 ( 4.204 4.204 -2.951) 6.637 27.908 ( 2.953 2.953 -0.428) 4.199 28.013 ( -1.630 -1.630 1.566) 2.788 29.061 ( 3.115 3.115 -7.578) 8.765 29.234 ( -5.537 -5.537 -1.280) 7.934 30.537 ( 17.510 17.510 19.929) 31.786 31.277 ( 5.631 5.631 -12.159) 14.535 31.445 ( 0.033 0.033 -12.035) 12.035 31.466 ( 1.474 1.474 -11.231) 11.423 31.598 ( -6.558 -6.558 8.513) 12.589 31.724 ( -6.908 -6.908 6.425) 11.693 32.793 ( -7.966 -7.966 6.342) 12.928 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 4.798 0.713 -0.713) 4.903 2.439 ( 3.602 1.169 -1.169) 3.964 2.780 ( 5.723 -1.359 1.359) 6.037 2.809 ( -0.257 -1.058 1.058) 1.518 2.845 ( -2.090 -0.267 0.267) 2.124 2.998 ( -0.142 -2.017 2.017) 2.856 3.107 ( -6.282 1.772 -1.772) 6.764 3.150 ( -3.739 -0.514 0.514) 3.809 3.567 ( 4.844 2.809 -2.809) 6.265 3.689 ( 3.772 -2.368 2.368) 5.044 3.783 ( -3.201 0.920 -0.920) 3.455 5.049 ( 12.571 -1.803 1.803) 12.827 5.219 ( -2.753 2.092 -2.092) 4.041 5.285 ( -1.133 -1.083 1.083) 1.905 5.831 ( 15.785 1.383 -1.383) 15.906 6.340 ( -1.888 -1.467 -4.549) 5.139 6.340 ( 3.929 4.393 1.623) 6.113 6.479 ( -8.967 3.108 -3.108) 9.987 8.057 ( 13.736 -7.846 7.846) 17.658 8.463 ( -10.457 1.446 -1.446) 10.655 8.973 ( -18.904 -6.993 6.993) 21.335 9.776 ( 13.936 -0.432 0.432) 13.949 10.025 ( -6.892 5.533 -5.533) 10.427 10.696 ( 4.401 -6.522 6.522) 10.219 10.983 ( -15.386 0.723 -0.723) 15.420 11.070 ( -16.488 -4.342 4.342) 17.595 13.431 ( 9.229 -5.027 5.027) 11.649 13.538 ( 6.757 -0.740 0.740) 6.837 13.758 ( -9.258 2.816 -2.816) 10.078 13.816 ( 0.946 3.728 -3.728) 5.356 13.914 ( 1.339 -2.969 2.969) 4.408 14.014 ( -7.154 0.754 -0.754) 7.233 14.627 ( 16.307 8.227 -8.227) 20.032 14.919 ( 12.471 -4.632 4.632) 14.086 15.058 ( 0.814 2.475 -2.475) 3.594 15.652 ( -13.299 3.758 -3.758) 14.322 16.647 ( 15.721 -2.776 2.776) 16.204 16.883 ( 28.915 -2.398 2.398) 29.113 17.675 ( -29.635 24.734 -24.734) 45.845 18.283 ( 11.914 0.460 -0.460) 11.932 18.525 ( -29.064 -23.780 23.780) 44.449 18.544 ( -4.691 13.466 -13.466) 19.613 19.165 ( -17.223 -17.627 17.627) 30.299 20.433 ( 16.896 6.939 -6.939) 19.539 20.552 ( 4.581 9.210 -9.210) 13.806 21.217 ( 24.998 0.873 -0.873) 25.029 21.570 ( -0.107 16.347 -16.347) 23.118 22.251 ( -10.850 -19.805 19.805) 30.036 23.970 ( 11.592 -6.402 6.402) 14.709 24.360 ( -11.937 3.201 -3.201) 12.767 24.890 ( -22.818 -9.442 9.442) 26.438 26.290 ( 2.972 0.012 -0.012) 2.972 26.338 ( -0.370 1.218 -1.218) 1.762 26.366 ( 0.374 -0.070 0.070) 0.387 26.809 ( 2.097 0.683 -0.683) 2.309 26.827 ( 0.553 0.986 -0.986) 1.500 26.936 ( -1.088 -0.469 0.469) 1.274 27.888 ( 8.136 1.310 -1.310) 8.344 27.934 ( 3.658 2.141 -2.141) 4.749 28.018 ( -1.464 -0.206 0.206) 1.493 29.015 ( 8.676 0.217 -0.217) 8.681 29.192 ( -9.154 3.567 -3.567) 10.452 31.041 ( 12.654 -1.757 1.757) 12.895 31.069 ( 19.461 3.467 -3.467) 20.069 31.231 ( 5.940 9.791 -9.791) 15.066 31.435 ( -8.303 10.754 -10.754) 17.327 31.616 ( -4.613 -11.002 11.002) 16.228 31.726 ( -11.695 -5.347 5.347) 13.926 32.785 ( -12.377 -7.200 7.200) 16.027 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 26.819 -7.924 0.000) 27.965 1.604 ( 25.690 -14.551 0.000) 29.524 2.593 ( 7.179 1.158 0.000) 7.272 2.615 ( 7.235 -0.875 0.000) 7.287 2.667 ( 7.896 -3.087 0.000) 8.478 2.805 ( 32.440 -11.433 0.000) 34.396 3.396 ( -9.813 7.004 -0.000) 12.056 3.496 ( -1.223 5.009 -0.000) 5.157 3.549 ( -3.897 -0.907 -0.000) 4.001 3.612 ( 0.443 5.354 -0.000) 5.372 3.663 ( 1.984 -1.011 0.000) 2.227 4.386 ( 10.813 -2.300 0.000) 11.055 4.417 ( 12.487 -6.413 0.000) 14.038 4.925 ( 14.490 -12.261 0.000) 18.981 5.429 ( -1.045 3.116 -0.000) 3.286 6.181 ( -5.305 4.668 -0.000) 7.066 6.233 ( -3.868 -2.156 -0.000) 4.428 7.322 ( 18.990 -2.463 0.000) 19.149 7.473 ( -25.199 -0.519 -0.000) 25.205 8.526 ( 19.391 5.852 0.000) 20.254 8.622 ( 19.532 -6.706 0.000) 20.651 10.457 ( -25.072 11.115 -0.000) 27.425 10.686 ( -10.295 0.908 -0.000) 10.335 11.222 ( -9.862 12.190 -0.000) 15.679 11.348 ( -5.666 -3.432 -0.000) 6.624 11.916 ( -0.931 2.636 -0.000) 2.796 12.366 ( 11.135 -0.866 0.000) 11.169 12.805 ( 11.089 -8.165 0.000) 13.771 13.055 ( 21.120 -1.641 0.000) 21.184 13.186 ( 19.457 -16.438 0.000) 25.471 13.891 ( 11.905 -2.914 0.000) 12.256 13.901 ( 0.964 -0.446 0.000) 1.062 13.948 ( 31.364 -11.922 0.000) 33.553 14.214 ( -1.996 0.021 -0.000) 1.996 16.270 ( -34.445 22.875 -0.000) 41.349 16.389 ( -35.803 12.437 -0.000) 37.902 16.710 ( -27.764 -0.317 -0.000) 27.766 18.260 ( -14.552 6.093 -0.000) 15.776 18.299 ( -11.158 3.440 -0.000) 11.676 18.558 ( -19.068 4.168 -0.000) 19.518 18.712 ( -20.847 -7.468 -0.000) 22.145 19.482 ( 0.650 -0.665 0.000) 0.930 19.601 ( 21.722 7.766 0.000) 23.068 19.692 ( -15.960 -8.424 -0.000) 18.046 20.149 ( 9.545 -0.489 0.000) 9.558 20.231 ( 8.371 -7.069 0.000) 10.957 21.306 ( -24.725 -10.830 -0.000) 26.993 22.866 ( 26.635 25.917 0.000) 37.163 23.120 ( 24.028 -6.008 0.000) 24.767 24.121 ( 19.059 -11.263 0.000) 22.138 24.801 ( 32.430 -6.337 0.000) 33.043 25.945 ( 8.800 -2.387 0.000) 9.118 26.331 ( -3.145 0.919 -0.000) 3.277 26.366 ( -3.301 -3.180 -0.000) 4.584 26.956 ( -3.263 0.840 -0.000) 3.370 26.960 ( -3.404 0.307 -0.000) 3.418 27.026 ( 1.231 1.331 -0.000) 1.813 27.941 ( -12.727 6.912 -0.000) 14.483 28.004 ( -14.297 -0.778 -0.000) 14.318 28.312 ( -3.013 5.671 -0.000) 6.421 28.808 ( -4.781 -7.516 0.000) 8.907 29.581 ( 4.264 16.321 -0.000) 16.868 29.820 ( -0.708 -12.584 0.000) 12.604 31.173 ( -13.381 -1.079 -0.000) 13.424 31.231 ( -14.264 -6.631 -0.000) 15.730 31.477 ( -8.308 -5.901 -0.000) 10.191 31.879 ( 14.416 7.984 0.000) 16.479 31.923 ( 13.550 2.030 0.000) 13.701 32.990 ( 9.642 1.416 0.000) 9.745 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 17.446 -7.012 0.000) 18.803 2.084 ( 14.666 -10.602 0.000) 18.097 2.655 ( 5.386 3.827 0.000) 6.607 2.745 ( 8.482 -1.184 0.000) 8.564 2.820 ( 7.299 -2.357 0.000) 7.671 3.142 ( 0.331 -5.093 0.000) 5.104 3.158 ( -7.600 5.720 -0.000) 9.512 3.417 ( -2.270 2.619 -0.000) 3.466 3.488 ( -4.338 0.798 -0.000) 4.411 3.571 ( 4.724 4.675 0.000) 6.646 3.749 ( 4.376 -3.769 0.000) 5.775 4.582 ( 12.050 -1.305 0.000) 12.120 4.755 ( 15.412 -12.331 0.000) 19.737 5.363 ( 3.519 -2.595 0.000) 4.372 5.435 ( 19.312 -8.554 0.000) 21.121 5.993 ( -7.137 8.404 -0.000) 11.026 6.248 ( -2.021 -6.394 0.000) 6.706 7.085 ( -26.336 2.395 -0.000) 26.445 7.635 ( 21.136 -0.603 0.000) 21.144 8.700 ( 19.094 8.762 0.000) 21.008 9.034 ( 20.000 -10.355 0.000) 22.522 9.933 ( -19.277 16.098 -0.000) 25.115 10.515 ( -12.537 1.171 -0.000) 12.592 10.910 ( -3.325 16.166 -0.000) 16.505 11.391 ( -1.514 -7.103 0.000) 7.262 11.805 ( -0.480 9.422 -0.000) 9.435 12.656 ( 14.099 -14.037 0.000) 19.895 13.056 ( 9.489 -4.589 0.000) 10.541 13.422 ( 19.669 -9.390 0.000) 21.795 13.672 ( 15.938 -13.890 0.000) 21.141 13.926 ( 1.079 -0.864 0.000) 1.382 13.940 ( 2.024 -1.086 0.000) 2.297 14.196 ( -1.374 -1.707 0.000) 2.191 14.768 ( 35.408 -19.545 0.000) 40.444 15.457 ( -27.839 22.015 -0.000) 35.492 15.665 ( -34.589 16.700 -0.000) 38.410 16.288 ( -24.860 4.811 -0.000) 25.322 17.633 ( -26.335 30.665 -0.000) 40.421 18.114 ( -8.637 3.023 -0.000) 9.151 18.453 ( -16.241 -16.327 0.000) 23.029 18.552 ( -23.053 -14.376 -0.000) 27.168 19.390 ( -17.081 -7.885 -0.000) 18.813 19.679 ( 4.080 -2.999 0.000) 5.064 19.809 ( 17.336 8.917 0.000) 19.495 20.181 ( -8.157 -4.027 -0.000) 9.097 20.392 ( 9.994 2.648 0.000) 10.339 21.277 ( -8.942 -15.592 0.000) 17.974 22.859 ( 31.811 32.412 -0.000) 45.415 23.552 ( 22.752 -5.737 0.000) 23.465 24.505 ( 15.737 -6.285 0.000) 16.945 25.323 ( 24.615 -8.306 0.000) 25.979 26.095 ( 6.490 -2.628 0.000) 7.002 26.279 ( -2.210 0.605 -0.000) 2.291 26.364 ( -3.068 -2.430 -0.000) 3.914 26.873 ( -6.090 1.957 -0.000) 6.397 26.879 ( -5.374 1.562 -0.000) 5.597 27.017 ( 1.414 2.345 -0.000) 2.738 27.693 ( -8.450 6.026 -0.000) 10.379 27.853 ( -9.196 -1.717 -0.000) 9.355 28.161 ( -2.747 7.028 -0.000) 7.546 28.795 ( -8.333 -2.426 -0.000) 8.679 29.513 ( 5.587 1.231 0.000) 5.721 29.985 ( -8.177 -18.412 0.000) 20.146 31.003 ( -12.607 -1.265 -0.000) 12.670 31.049 ( -15.541 -0.138 -0.000) 15.542 31.475 ( -9.755 -10.426 0.000) 14.277 31.954 ( 17.708 13.858 0.000) 22.486 32.077 ( 16.079 6.647 0.000) 17.398 33.104 ( 8.043 0.800 0.000) 8.083 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 19.339 -5.832 5.832) 21.025 1.971 ( 18.648 -6.716 6.716) 20.927 2.694 ( 7.928 0.980 -0.980) 8.049 2.738 ( 8.459 -0.450 0.450) 8.483 2.792 ( 8.393 -0.922 0.922) 8.494 3.089 ( 0.685 -4.005 4.005) 5.705 3.228 ( -5.518 4.920 -4.920) 8.880 3.420 ( -5.783 2.384 -2.384) 6.694 3.494 ( -4.361 -0.299 0.299) 4.381 3.654 ( 1.930 0.341 -0.341) 1.990 3.690 ( 8.309 2.282 -2.282) 8.914 4.604 ( 14.247 -2.808 2.808) 14.791 4.630 ( 14.814 -4.548 4.548) 16.150 5.279 ( 17.886 -10.962 10.962) 23.670 5.436 ( 7.454 2.328 -2.328) 8.149 6.078 ( -6.691 4.235 -4.235) 8.980 6.181 ( -3.401 -1.819 1.819) 4.265 7.094 ( -27.642 -0.134 0.134) 27.642 7.631 ( 23.210 -0.698 0.698) 23.231 8.824 ( 20.887 3.046 -3.046) 21.327 8.903 ( 21.478 -1.714 1.714) 21.615 10.075 ( -20.556 8.144 -8.144) 23.562 10.507 ( -11.575 2.836 -2.836) 12.250 11.034 ( -0.807 10.398 -10.398) 14.727 11.328 ( -7.445 -6.195 6.195) 11.497 11.877 ( 2.058 7.641 -7.641) 11.001 12.523 ( 13.084 -3.048 3.048) 13.775 13.039 ( 9.947 -9.292 9.292) 16.481 13.413 ( 17.041 -3.705 3.705) 17.828 13.512 ( 21.625 -8.756 8.756) 24.920 13.926 ( 1.234 -1.004 1.004) 1.881 13.930 ( 1.482 -1.223 1.223) 2.277 14.181 ( -2.337 -0.144 0.144) 2.346 14.618 ( 40.576 -11.536 11.536) 43.733 15.656 ( -35.580 15.004 -15.004) 41.427 15.775 ( -33.751 9.775 -9.775) 36.473 16.323 ( -28.738 -0.225 0.225) 28.740 18.012 ( -19.528 7.545 -7.545) 22.253 18.150 ( -16.606 3.064 -3.064) 17.162 18.239 ( -19.683 2.343 -2.343) 19.960 18.333 ( -18.640 -3.098 3.098) 19.148 19.432 ( -26.474 -14.760 14.760) 33.713 19.506 ( -7.835 -8.100 8.100) 13.878 19.889 ( 22.105 6.420 -6.420) 23.896 20.142 ( 5.078 11.344 -11.344) 16.827 20.506 ( 12.027 -6.982 6.982) 15.561 21.134 ( -8.585 -8.556 8.556) 14.836 23.160 ( 29.499 17.506 -17.506) 38.511 23.465 ( 28.191 -0.280 0.280) 28.194 24.460 ( 16.223 -7.281 7.281) 19.215 25.237 ( 28.553 0.032 -0.032) 28.553 26.076 ( 7.395 -1.292 1.292) 7.618 26.310 ( -2.481 -1.270 1.270) 3.063 26.321 ( -3.333 -1.701 1.701) 4.110 26.880 ( -6.100 1.265 -1.265) 6.357 26.894 ( -5.470 0.423 -0.423) 5.503 27.035 ( 1.805 1.883 -1.883) 3.217 27.782 ( -10.566 1.054 -1.054) 10.671 27.805 ( -9.471 -0.296 0.296) 9.480 28.222 ( -3.641 5.029 -5.029) 7.990 28.781 ( -5.041 -4.178 4.178) 7.768 29.569 ( -9.051 4.412 -4.412) 10.993 29.781 ( 0.078 -8.832 8.832) 12.490 30.958 ( -19.570 -4.049 4.049) 20.391 31.132 ( -11.372 -5.734 5.734) 13.967 31.358 ( -8.717 -1.919 1.919) 9.129 32.072 ( 18.486 7.251 -7.251) 21.140 32.118 ( 18.175 4.673 -4.673) 19.339 33.101 ( 8.261 1.639 -1.639) 8.580 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 7.708 -4.001 0.000) 8.685 2.295 ( 3.072 -1.343 0.000) 3.353 2.632 ( 6.210 8.765 -0.000) 10.742 2.857 ( 5.881 1.171 0.000) 5.996 2.916 ( 3.837 0.484 0.000) 3.867 3.070 ( 1.263 1.819 -0.000) 2.215 3.136 ( -6.602 -4.650 -0.000) 8.075 3.358 ( -3.210 -0.486 -0.000) 3.246 3.424 ( -3.213 -0.276 -0.000) 3.225 3.583 ( 4.082 3.344 0.000) 5.277 3.841 ( 0.713 -2.886 0.000) 2.972 4.727 ( 8.981 3.151 0.000) 9.518 5.169 ( 14.531 -13.903 0.000) 20.111 5.353 ( 3.642 3.809 -0.000) 5.270 5.583 ( -7.378 12.454 -0.000) 14.475 5.976 ( 7.888 -7.010 0.000) 10.553 6.362 ( -1.785 -13.211 0.000) 13.331 6.693 ( -20.893 2.978 -0.000) 21.104 7.909 ( 21.263 7.620 0.000) 22.588 8.790 ( 13.856 11.996 0.000) 18.327 9.405 ( 9.127 -5.247 0.000) 10.528 9.552 ( -3.675 7.586 -0.000) 8.429 10.292 ( -11.542 2.682 -0.000) 11.850 10.728 ( 5.465 11.264 -0.000) 12.520 11.443 ( -3.566 -4.599 0.000) 5.820 11.699 ( 4.640 8.332 -0.000) 9.536 13.088 ( 8.567 -17.439 0.000) 19.429 13.187 ( 6.135 1.719 0.000) 6.371 13.775 ( 5.155 -6.660 0.000) 8.422 13.911 ( 0.296 0.046 0.000) 0.299 13.985 ( 6.234 -2.958 0.000) 6.900 14.040 ( 8.270 -4.471 0.000) 9.401 14.260 ( 4.239 -3.964 0.000) 5.804 14.655 ( -16.958 15.349 -0.000) 22.873 14.998 ( -26.245 9.258 -0.000) 27.830 15.748 ( 20.860 -21.767 0.000) 30.149 15.993 ( -0.507 -6.496 0.000) 6.516 16.761 ( -28.383 35.597 -0.000) 45.527 17.990 ( -5.738 -0.862 -0.000) 5.803 18.465 ( -18.271 -18.374 0.000) 25.911 18.471 ( -20.636 -18.526 -0.000) 27.732 19.293 ( -19.250 -15.542 -0.000) 24.741 19.788 ( 11.034 3.689 0.000) 11.634 19.862 ( 16.580 17.765 -0.000) 24.299 20.109 ( -19.900 -16.320 -0.000) 25.736 20.454 ( 10.120 8.239 0.000) 13.050 21.381 ( -5.826 -10.873 0.000) 12.335 22.855 ( 34.182 34.232 -0.000) 48.376 23.860 ( 14.462 2.089 0.000) 14.612 24.720 ( 8.693 0.934 0.000) 8.743 25.677 ( 13.606 -0.754 0.000) 13.627 26.189 ( 2.194 -1.644 0.000) 2.741 26.259 ( -0.730 -0.556 -0.000) 0.917 26.343 ( -2.619 -0.841 -0.000) 2.751 26.754 ( -5.139 1.111 -0.000) 5.258 26.794 ( -4.010 -0.153 -0.000) 4.013 27.007 ( 1.629 2.028 -0.000) 2.601 27.547 ( -3.054 2.438 -0.000) 3.908 27.787 ( -4.025 -1.855 -0.000) 4.432 28.072 ( -0.753 2.088 -0.000) 2.220 28.699 ( -5.295 -0.499 -0.000) 5.319 29.627 ( -1.123 -8.249 0.000) 8.325 30.089 ( -14.462 -18.407 0.000) 23.408 30.826 ( -1.263 8.340 -0.000) 8.435 30.911 ( -17.535 -13.328 -0.000) 22.025 31.481 ( -10.150 -10.375 0.000) 14.514 31.988 ( 18.080 17.015 0.000) 24.827 32.173 ( 15.266 11.667 0.000) 19.213 33.179 ( 5.260 2.345 0.000) 5.760 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 10.182 -2.688 4.381) 11.405 2.263 ( 8.128 -4.779 1.600) 9.564 2.756 ( 6.470 5.310 2.293) 8.679 2.855 ( 7.095 -0.543 -1.909) 7.367 2.909 ( 6.438 0.332 -1.253) 6.567 3.053 ( -5.032 -3.227 0.847) 6.038 3.135 ( -2.366 3.318 0.127) 4.077 3.314 ( -5.487 0.448 -4.743) 7.267 3.434 ( -3.959 -0.144 1.292) 4.167 3.662 ( 4.167 3.622 2.242) 5.959 3.788 ( 3.647 -1.804 -2.261) 4.655 4.806 ( 12.614 1.616 5.743) 13.953 4.977 ( 15.068 -11.960 0.009) 19.238 5.401 ( 3.312 2.586 -0.446) 4.226 5.738 ( 8.495 1.155 6.728) 10.898 5.904 ( -0.453 -1.413 -1.765) 2.306 6.207 ( -2.628 -7.158 0.118) 7.626 6.708 ( -25.060 0.815 -0.985) 25.093 7.992 ( 27.855 2.181 1.126) 27.962 8.973 ( 15.998 13.206 -1.072) 20.772 9.267 ( 17.419 -5.948 -4.973) 19.066 9.695 ( -9.876 10.120 -1.692) 14.241 10.287 ( -12.365 3.854 -6.203) 14.360 10.902 ( 5.520 12.515 -2.067) 13.833 11.323 ( -4.619 -4.687 -4.330) 7.877 11.769 ( 4.648 12.267 -9.984) 16.485 12.859 ( 12.790 -15.901 5.694) 21.186 13.276 ( 6.310 -5.096 11.405) 13.995 13.667 ( 11.563 -4.095 -1.449) 12.352 13.906 ( 10.126 -6.051 3.368) 12.268 13.953 ( 0.332 -0.071 2.001) 2.030 13.998 ( 5.536 -4.429 1.566) 7.260 14.191 ( 2.057 -4.525 1.075) 5.086 14.903 ( -23.477 17.089 -1.055) 29.057 15.087 ( -24.268 4.344 -6.857) 25.589 15.553 ( 29.039 -14.546 11.361) 34.408 15.926 ( -22.719 -0.392 -3.338) 22.967 17.312 ( -26.751 32.957 8.176) 43.227 17.909 ( -22.541 -11.128 -17.961) 30.896 18.094 ( -10.844 -4.289 -4.022) 12.335 18.233 ( -14.510 -12.645 -0.677) 19.258 19.272 ( -24.638 -16.167 24.411) 38.266 19.575 ( -18.264 -24.764 5.809) 31.314 20.004 ( 10.136 17.230 -14.225) 24.535 20.065 ( 15.997 10.846 -9.161) 21.388 20.694 ( 10.273 2.658 14.249) 17.766 21.222 ( -2.235 -10.785 0.642) 11.033 23.256 ( 31.382 27.817 -10.098) 43.135 23.875 ( 25.551 0.159 -0.112) 25.552 24.699 ( 8.999 -0.284 -1.785) 9.179 25.587 ( 20.881 1.759 -8.414) 22.581 26.174 ( 3.488 -1.493 0.959) 3.914 26.283 ( -1.692 -0.473 3.297) 3.736 26.323 ( -2.395 -2.358 0.252) 3.370 26.766 ( -6.520 0.975 -0.718) 6.631 26.800 ( -6.132 0.299 0.380) 6.152 27.028 ( 2.219 2.843 -2.000) 4.124 27.633 ( -5.251 2.123 5.041) 7.582 27.750 ( -5.332 -4.443 0.702) 6.976 28.110 ( -1.670 4.280 -2.017) 5.017 28.743 ( -5.429 -0.993 6.074) 8.207 29.398 ( -11.221 -4.138 -11.302) 16.455 29.965 ( -6.437 -19.594 16.881) 26.652 30.771 ( -19.704 -9.752 4.231) 22.389 30.992 ( -6.609 5.336 7.147) 11.101 31.310 ( -9.813 -8.854 -3.040) 13.563 32.185 ( 19.372 14.538 -5.388) 24.812 32.280 ( 18.108 9.684 -6.826) 21.640 33.182 ( 6.383 1.980 -2.768) 7.234 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 0.719 0.719 2.816) 2.994 2.341 ( 1.979 1.979 1.084) 3.002 2.765 ( 7.757 7.757 2.718) 11.301 2.920 ( 3.422 3.422 -0.648) 4.883 2.951 ( 3.138 3.138 -2.243) 4.973 3.044 ( -6.008 -6.008 0.941) 8.548 3.091 ( 1.687 1.687 -0.375) 2.415 3.267 ( -2.791 -2.791 -5.634) 6.879 3.403 ( -2.021 -2.021 2.450) 3.764 3.667 ( 4.220 4.220 2.449) 6.451 3.828 ( -0.347 -0.347 -1.984) 2.044 4.889 ( 7.126 7.126 5.889) 11.672 5.273 ( -1.034 -1.034 -3.548) 3.838 5.413 ( 3.915 3.915 -1.349) 5.698 5.555 ( 4.197 4.197 5.758) 8.270 6.092 ( 0.802 0.802 5.298) 5.418 6.260 ( -9.960 -9.960 -1.864) 14.209 6.451 ( -8.803 -8.803 -2.612) 12.720 8.232 ( 18.500 18.500 3.821) 26.440 8.939 ( 11.527 11.527 -7.740) 18.046 9.413 ( 3.654 3.654 -3.373) 6.171 9.625 ( 5.276 5.276 2.499) 7.868 10.125 ( -4.057 -4.057 -7.476) 9.424 10.851 ( 10.390 10.390 1.093) 14.735 11.320 ( -3.344 -3.344 -8.917) 10.094 11.710 ( 9.265 9.265 -11.724) 17.582 13.157 ( -7.314 -7.314 8.556) 13.423 13.333 ( 4.223 4.223 9.464) 11.191 13.775 ( 0.420 0.420 -2.740) 2.804 13.929 ( 0.409 0.409 2.259) 2.331 14.008 ( 0.471 0.471 -3.769) 3.828 14.156 ( -1.855 -1.855 5.513) 6.106 14.240 ( -0.491 -0.491 -11.131) 11.152 14.593 ( 0.453 0.453 8.939) 8.962 14.764 ( -8.696 -8.696 6.048) 13.705 15.670 ( -10.506 -10.506 -3.454) 15.254 16.410 ( 4.690 4.690 8.061) 10.438 16.456 ( 5.642 5.642 9.136) 12.129 17.824 ( -17.662 -17.662 -17.567) 30.537 18.047 ( -7.954 -7.954 -6.223) 12.856 18.224 ( -14.091 -14.091 -1.499) 19.984 19.210 ( -21.508 -21.508 26.039) 40.040 19.637 ( -29.922 -29.922 9.176) 43.300 19.926 ( 18.437 18.437 -19.783) 32.729 20.112 ( 15.986 15.986 -7.563) 23.840 20.744 ( 7.924 7.924 16.334) 19.808 21.293 ( -6.058 -6.058 -1.869) 8.769 23.281 ( 31.061 31.061 -8.658) 44.772 24.079 ( 13.152 13.152 4.254) 19.080 24.751 ( 4.110 4.110 -9.380) 11.035 25.732 ( 10.239 10.239 -13.356) 19.699 26.215 ( -0.078 -0.078 1.626) 1.630 26.276 ( -1.269 -1.269 2.442) 3.030 26.316 ( -1.409 -1.409 0.993) 2.226 26.705 ( -2.707 -2.707 1.323) 4.051 26.747 ( -3.118 -3.118 0.618) 4.453 27.023 ( 2.627 2.627 -1.952) 4.196 27.581 ( -0.832 -0.832 7.337) 7.431 27.748 ( -4.042 -4.042 1.867) 6.014 28.067 ( 1.108 1.108 -0.793) 1.757 28.700 ( -1.990 -1.990 7.565) 8.072 29.356 ( -11.392 -11.392 -16.994) 23.417 30.077 ( -17.345 -17.345 23.992) 34.312 30.696 ( -15.825 -15.825 4.321) 22.793 30.886 ( 4.200 4.200 4.157) 7.250 31.306 ( -10.217 -10.217 -3.828) 14.947 32.218 ( 18.082 18.082 -4.710) 26.001 32.342 ( 14.825 14.825 -7.453) 22.251 33.215 ( 3.905 3.905 -3.298) 6.432 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 1.929 -1.293 1.293) 2.658 2.353 ( 2.943 -0.941 0.941) 3.230 2.875 ( 5.494 0.827 -0.827) 5.617 2.906 ( 6.109 0.106 -0.106) 6.110 2.962 ( 4.468 3.433 -3.433) 6.598 3.011 ( -5.555 -2.082 2.082) 6.287 3.114 ( 0.932 1.020 -1.020) 1.717 3.179 ( -4.030 2.850 -2.850) 5.700 3.411 ( -2.681 -2.041 2.041) 3.939 3.737 ( 4.001 0.276 -0.276) 4.020 3.792 ( 0.957 1.690 -1.690) 2.574 5.046 ( 9.962 -1.865 1.865) 10.305 5.152 ( 6.472 -1.768 1.768) 6.938 5.434 ( 4.146 2.820 -2.820) 5.753 5.699 ( -6.545 2.287 -2.287) 7.301 6.062 ( 7.848 -8.260 8.260) 14.073 6.205 ( -2.633 -3.349 3.349) 5.419 6.364 ( -19.666 1.219 -1.219) 19.742 8.432 ( 30.868 0.690 -0.690) 30.884 8.922 ( -3.154 16.949 -16.949) 24.176 9.438 ( 13.174 3.350 -3.350) 14.000 9.704 ( 9.532 -1.844 1.844) 9.882 10.013 ( -11.223 7.544 -7.544) 15.485 10.987 ( 11.325 4.204 -4.204) 12.790 11.177 ( -3.539 6.138 -6.138) 9.374 11.682 ( 9.004 13.550 -13.550) 21.172 13.149 ( 3.109 -13.868 13.868) 19.857 13.488 ( 0.734 -8.373 8.373) 11.864 13.756 ( 9.162 2.724 -2.724) 9.939 13.943 ( -0.670 3.631 -3.631) 5.179 13.978 ( -0.041 -0.641 0.641) 0.907 14.045 ( -1.491 -0.667 0.667) 1.764 14.221 ( -9.729 0.547 -0.547) 9.760 14.684 ( -0.354 -7.225 7.225) 10.223 14.806 ( -11.974 -2.329 2.329) 12.418 15.546 ( -18.337 1.703 -1.703) 18.495 16.297 ( 37.218 -19.021 19.021) 45.921 17.083 ( -22.137 9.297 -9.297) 25.747 17.182 ( -27.127 6.881 -6.881) 28.819 18.028 ( -5.643 -4.007 4.007) 7.997 18.080 ( -10.194 -4.776 4.776) 12.229 19.304 ( -23.879 -26.664 26.664) 44.633 19.429 ( -28.936 -22.451 22.451) 42.958 19.911 ( 17.144 21.185 -21.185) 34.519 20.175 ( 17.693 13.481 -13.481) 26.010 20.983 ( 8.004 -6.113 6.113) 11.781 21.183 ( -5.539 -1.272 1.272) 5.823 23.440 ( 26.716 21.031 -21.031) 39.979 24.268 ( 26.186 0.384 -0.384) 26.191 24.655 ( -1.475 10.689 -10.689) 15.188 25.692 ( 15.673 12.533 -12.533) 23.660 26.229 ( 1.319 -1.861 1.861) 2.943 26.274 ( -2.863 -0.876 0.876) 3.119 26.324 ( -0.655 -1.559 1.559) 2.299 26.701 ( -3.656 -2.096 2.096) 4.707 26.727 ( -5.331 -1.499 1.499) 5.737 27.028 ( 2.784 2.924 -2.924) 4.985 27.661 ( -2.202 -4.830 4.830) 7.177 27.715 ( -4.965 -3.777 3.777) 7.293 28.073 ( 0.645 1.900 -1.900) 2.764 28.802 ( 0.213 -6.776 6.776) 9.585 29.071 ( -15.784 2.551 -2.551) 16.191 30.134 ( -15.000 -23.627 23.627) 36.626 30.610 ( -16.743 -10.542 10.542) 22.419 31.008 ( -0.444 -1.890 1.890) 2.710 31.143 ( -8.289 0.302 -0.302) 8.300 32.333 ( 18.294 12.086 -12.086) 25.036 32.379 ( 15.316 12.686 -12.686) 23.589 33.216 ( 4.935 3.641 -3.641) 7.133 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 2.335 2.335 2.335) 4.045 2.471 ( 2.335 2.335 2.335) 4.045 2.802 ( 0.726 0.726 0.726) 1.258 2.819 ( 0.088 0.088 0.088) 0.153 2.819 ( 0.088 0.088 0.088) 0.153 2.990 ( 1.511 1.511 1.511) 2.618 3.089 ( -2.851 -2.851 -2.851) 4.937 3.089 ( -2.851 -2.851 -2.851) 4.937 3.668 ( 1.935 1.935 1.935) 3.351 3.668 ( 1.935 1.935 1.935) 3.351 3.755 ( -1.228 -1.228 -1.228) 2.127 5.170 ( 3.982 3.982 3.982) 6.898 5.170 ( 3.982 3.982 3.982) 6.898 5.270 ( -0.229 -0.229 -0.229) 0.397 6.119 ( 3.875 3.875 3.875) 6.712 6.119 ( 3.875 3.875 3.875) 6.712 6.405 ( 4.762 4.762 4.762) 8.248 6.474 ( -12.538 -12.538 -12.538) 21.716 8.088 ( 14.097 14.097 14.097) 24.416 8.587 ( -8.483 -8.483 -8.483) 14.692 8.587 ( -8.483 -8.483 -8.483) 14.692 9.963 ( 2.256 2.256 2.256) 3.908 9.963 ( 2.256 2.256 2.256) 3.908 10.680 ( 3.009 3.009 3.009) 5.212 10.885 ( -8.317 -8.317 -8.317) 14.405 10.885 ( -8.317 -8.317 -8.317) 14.405 13.406 ( 11.566 11.566 11.566) 20.032 13.662 ( -2.023 -2.023 -2.023) 3.504 13.662 ( -2.023 -2.023 -2.023) 3.504 13.895 ( -1.388 -1.388 -1.388) 2.403 13.895 ( -1.388 -1.388 -1.388) 2.403 13.944 ( -1.828 -1.828 -1.828) 3.167 14.888 ( 13.478 13.478 13.478) 23.345 14.995 ( 0.637 0.637 0.637) 1.103 14.995 ( 0.637 0.637 0.637) 1.103 15.587 ( -12.800 -12.800 -12.800) 22.169 16.627 ( 24.334 24.334 24.334) 42.147 17.351 ( -3.896 -3.896 -3.896) 6.748 17.801 ( -12.083 -12.083 -12.083) 20.928 17.801 ( -12.083 -12.083 -12.083) 20.928 18.434 ( 5.988 5.988 5.988) 10.372 18.733 ( -4.925 -4.925 -4.925) 8.531 18.733 ( -4.925 -4.925 -4.925) 8.531 20.619 ( 2.631 2.631 2.631) 4.557 20.619 ( 2.631 2.631 2.631) 4.557 21.473 ( 11.717 11.717 11.717) 20.295 21.844 ( -2.972 -2.972 -2.972) 5.148 21.844 ( -2.972 -2.972 -2.972) 5.148 23.986 ( 13.936 13.936 13.936) 24.138 24.476 ( -9.418 -9.418 -9.418) 16.312 24.476 ( -9.418 -9.418 -9.418) 16.312 26.308 ( 2.169 2.169 2.169) 3.757 26.358 ( -0.605 -0.605 -0.605) 1.048 26.358 ( -0.605 -0.605 -0.605) 1.048 26.835 ( 0.309 0.309 0.309) 0.535 26.835 ( 0.309 0.309 0.309) 0.535 26.925 ( -0.282 -0.282 -0.282) 0.489 27.979 ( 1.485 1.485 1.485) 2.572 27.979 ( 1.485 1.485 1.485) 2.572 27.986 ( 0.254 0.254 0.254) 0.441 29.117 ( -0.674 -0.674 -0.674) 1.167 29.117 ( -0.674 -0.674 -0.674) 1.167 31.037 ( 16.363 16.363 16.363) 28.341 31.393 ( -2.342 -2.342 -2.342) 4.057 31.393 ( -2.342 -2.342 -2.342) 4.057 31.447 ( -1.518 -1.518 -1.518) 2.629 31.447 ( -1.518 -1.518 -1.518) 2.629 31.570 ( -3.889 -3.889 -3.889) 6.736 32.607 ( -3.910 -3.910 -3.910) 6.773 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 23.090 0.000 0.000) 23.090 1.863 ( 23.090 0.000 0.000) 23.090 2.731 ( 9.538 0.000 0.000) 9.538 2.731 ( 9.538 0.000 0.000) 9.538 2.758 ( 8.759 0.000 0.000) 8.759 3.025 ( 4.288 0.000 0.000) 4.288 3.334 ( -5.598 -0.000 -0.000) 5.598 3.453 ( -6.458 -0.000 -0.000) 6.458 3.453 ( -6.458 -0.000 -0.000) 6.458 3.661 ( 1.924 0.000 0.000) 1.924 3.754 ( 6.682 0.000 0.000) 6.682 4.564 ( 14.963 0.000 0.000) 14.963 4.564 ( 14.963 0.000 0.000) 14.963 5.099 ( 22.152 0.000 0.000) 22.152 5.482 ( 6.221 0.000 0.000) 6.221 6.148 ( -4.976 -0.000 -0.000) 4.976 6.148 ( -4.976 -0.000 -0.000) 4.976 7.081 ( -28.285 -0.000 -0.000) 28.285 7.622 ( 24.638 0.000 0.000) 24.638 8.877 ( 22.263 0.000 0.000) 22.263 8.877 ( 22.263 0.000 0.000) 22.263 10.214 ( -20.034 -0.000 -0.000) 20.034 10.545 ( -10.811 -0.000 -0.000) 10.811 11.206 ( -5.169 -0.000 -0.000) 5.169 11.206 ( -5.169 -0.000 -0.000) 5.169 11.980 ( 4.253 0.000 0.000) 4.253 12.481 ( 6.586 0.000 0.000) 6.586 12.912 ( 11.690 0.000 0.000) 11.690 13.363 ( 21.921 0.000 0.000) 21.921 13.363 ( 21.921 0.000 0.000) 21.921 13.913 ( 1.133 0.000 0.000) 1.133 13.913 ( 1.133 0.000 0.000) 1.133 14.178 ( -2.894 -0.000 -0.000) 2.894 14.450 ( 43.005 0.000 0.000) 43.005 15.928 ( -39.741 -0.000 -0.000) 39.741 15.928 ( -39.741 -0.000 -0.000) 39.741 16.275 ( -27.096 -0.000 -0.000) 27.096 18.111 ( -10.660 -0.000 -0.000) 10.660 18.173 ( -9.223 -0.000 -0.000) 9.223 18.318 ( -25.743 -0.000 -0.000) 25.743 18.318 ( -25.743 -0.000 -0.000) 25.743 19.178 ( -32.446 -0.000 -0.000) 32.446 19.316 ( -17.992 -0.000 -0.000) 17.992 19.991 ( 23.144 0.000 0.000) 23.144 20.397 ( 15.945 0.000 0.000) 15.945 20.397 ( 15.945 0.000 0.000) 15.945 20.960 ( -10.701 -0.000 -0.000) 10.701 23.464 ( 28.762 0.000 0.000) 28.762 23.464 ( 28.762 0.000 0.000) 28.762 24.311 ( 20.470 0.000 0.000) 20.470 25.229 ( 31.081 0.000 0.000) 31.081 26.059 ( 8.695 0.000 0.000) 8.695 26.291 ( -3.204 -0.000 -0.000) 3.204 26.291 ( -3.204 -0.000 -0.000) 3.204 26.899 ( -5.760 -0.000 -0.000) 5.760 26.899 ( -5.760 -0.000 -0.000) 5.760 27.065 ( 2.604 0.000 0.000) 2.604 27.804 ( -11.961 -0.000 -0.000) 11.961 27.804 ( -11.961 -0.000 -0.000) 11.961 28.303 ( -3.943 -0.000 -0.000) 3.943 28.731 ( -1.793 -0.000 -0.000) 1.793 29.635 ( -10.251 -0.000 -0.000) 10.251 29.635 ( -10.251 -0.000 -0.000) 10.251 30.897 ( -20.622 -0.000 -0.000) 20.622 31.045 ( -6.005 -0.000 -0.000) 6.005 31.328 ( -8.145 -0.000 -0.000) 8.145 32.187 ( 19.740 0.000 0.000) 19.740 32.187 ( 19.740 0.000 0.000) 19.740 33.117 ( 6.851 0.000 0.000) 6.851 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 14.827 -1.526 0.000) 14.905 2.178 ( 13.928 -4.747 0.000) 14.715 2.816 ( 6.957 4.952 0.000) 8.539 2.872 ( 9.232 0.123 0.000) 9.233 2.905 ( 6.905 -1.532 0.000) 7.073 2.974 ( -7.365 -4.487 -0.000) 8.624 3.227 ( -1.966 7.251 -0.000) 7.513 3.355 ( -6.653 -0.216 -0.000) 6.656 3.399 ( -5.469 -2.719 -0.000) 6.108 3.692 ( 3.932 1.708 0.000) 4.287 3.815 ( 5.414 2.505 0.000) 5.965 4.781 ( 15.327 0.867 0.000) 15.352 4.839 ( 16.201 -7.066 0.000) 17.675 5.375 ( 6.238 -4.465 0.000) 7.671 5.673 ( 20.727 0.054 0.000) 20.727 6.013 ( -6.663 7.489 -0.000) 10.024 6.112 ( -4.773 -5.152 0.000) 7.023 6.694 ( -27.377 -2.103 -0.000) 27.458 8.008 ( 29.898 0.761 0.000) 29.907 9.131 ( 21.153 8.308 0.000) 22.726 9.224 ( 20.760 -4.350 0.000) 21.211 9.888 ( -14.018 10.422 -0.000) 17.468 10.373 ( -11.042 2.378 -0.000) 11.296 11.099 ( 2.824 10.801 -0.000) 11.164 11.246 ( 0.689 -7.587 0.000) 7.618 11.993 ( 5.639 8.324 -0.000) 10.054 12.626 ( 6.266 -9.744 0.000) 11.585 13.107 ( 8.922 -5.394 0.000) 10.426 13.648 ( 17.773 0.109 0.000) 17.773 13.734 ( 16.140 -9.803 0.000) 18.884 13.931 ( 0.758 -0.297 0.000) 0.814 13.946 ( 2.072 -2.304 0.000) 3.099 14.142 ( -2.678 -1.463 -0.000) 3.052 15.056 ( 17.912 2.081 0.000) 18.033 15.298 ( -30.078 8.625 -0.000) 31.290 15.352 ( -16.727 0.839 -0.000) 16.748 15.924 ( -25.727 -2.203 -0.000) 25.821 17.686 ( -25.638 26.808 -0.000) 37.094 17.959 ( -21.192 -2.153 -0.000) 21.301 18.066 ( -13.125 -8.666 -0.000) 15.728 18.078 ( -13.250 -6.146 -0.000) 14.606 18.847 ( -30.333 -13.424 -0.000) 33.171 19.137 ( -27.938 -22.213 -0.000) 35.692 20.248 ( 20.471 7.325 0.000) 21.742 20.446 ( 12.057 17.487 -0.000) 21.240 20.599 ( 13.138 1.946 0.000) 13.282 21.033 ( 1.225 -13.521 0.000) 13.576 23.713 ( 31.322 21.678 0.000) 38.092 23.883 ( 28.082 0.104 0.000) 28.082 24.643 ( 15.864 -6.072 0.000) 16.986 25.641 ( 26.003 -0.029 0.000) 26.003 26.162 ( 4.942 0.023 0.000) 4.942 26.249 ( -2.334 -0.108 -0.000) 2.336 26.278 ( -2.453 -3.292 0.000) 4.105 26.793 ( -7.884 0.984 -0.000) 7.946 26.799 ( -7.502 0.191 -0.000) 7.505 27.090 ( 3.638 2.884 0.000) 4.643 27.641 ( -7.473 2.718 -0.000) 7.952 27.689 ( -7.487 -3.566 -0.000) 8.293 28.205 ( -3.482 5.053 -0.000) 6.136 28.698 ( -3.500 0.493 -0.000) 3.535 29.456 ( -12.503 -2.418 -0.000) 12.735 29.553 ( -16.472 -14.481 -0.000) 21.932 30.625 ( -22.373 -5.657 -0.000) 23.077 30.989 ( -3.366 0.721 -0.000) 3.442 31.236 ( -7.823 -3.569 -0.000) 8.598 32.409 ( 20.787 9.843 0.000) 23.000 32.443 ( 20.696 5.535 0.000) 21.423 33.201 ( 4.753 -0.564 0.000) 4.786 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 5.073 0.760 0.000) 5.129 2.350 ( 5.355 -0.256 0.000) 5.361 2.829 ( 4.661 0.937 0.000) 4.754 2.905 ( -4.098 -1.570 -0.000) 4.389 3.005 ( 6.529 1.339 0.000) 6.665 3.026 ( 4.648 2.253 0.000) 5.165 3.115 ( -0.845 2.984 -0.000) 3.101 3.288 ( -4.436 -1.701 -0.000) 4.751 3.356 ( -3.268 -0.846 -0.000) 3.376 3.717 ( 5.441 4.423 0.000) 7.012 3.846 ( 2.247 1.004 0.000) 2.462 4.935 ( 11.162 5.193 0.000) 12.311 5.192 ( 13.237 -10.145 0.000) 16.678 5.455 ( 4.293 1.307 0.000) 4.488 5.687 ( -6.200 14.315 -0.000) 15.600 6.004 ( 8.241 -6.660 0.000) 10.596 6.141 ( -5.995 -6.613 0.000) 8.926 6.392 ( -19.182 -4.145 -0.000) 19.625 8.398 ( 29.450 8.388 0.000) 30.621 9.200 ( 11.523 15.455 -0.000) 19.278 9.489 ( 6.949 2.062 0.000) 7.248 9.664 ( 6.404 4.754 0.000) 7.976 10.177 ( -9.461 2.363 -0.000) 9.752 11.025 ( 11.530 13.661 -0.000) 17.876 11.342 ( 0.628 -2.624 0.000) 2.698 11.945 ( 8.581 10.859 -0.000) 13.840 12.905 ( 1.618 -16.183 0.000) 16.264 13.268 ( 3.754 -2.677 0.000) 4.611 13.811 ( 2.803 1.107 0.000) 3.014 13.899 ( -2.258 -0.695 -0.000) 2.363 13.987 ( 2.987 -5.578 0.000) 6.327 14.065 ( 2.257 -4.692 0.000) 5.206 14.209 ( -1.505 -12.814 0.000) 12.902 14.662 ( -9.000 13.781 -0.000) 16.460 14.753 ( -18.673 10.063 -0.000) 21.212 15.589 ( -15.181 -3.748 -0.000) 15.637 16.023 ( 33.139 -22.688 0.000) 40.162 16.869 ( -26.533 33.479 -0.000) 42.718 17.760 ( -19.529 -11.970 -0.000) 22.906 18.001 ( -10.317 -7.677 -0.000) 12.860 18.053 ( -10.762 -10.827 0.000) 15.265 18.676 ( -26.197 -19.690 -0.000) 32.771 19.109 ( -31.806 -31.733 -0.000) 44.929 20.361 ( 16.457 16.415 0.000) 23.244 20.381 ( 15.528 14.600 0.000) 21.314 20.704 ( 9.873 6.251 0.000) 11.686 21.208 ( -1.282 -8.496 0.000) 8.592 23.797 ( 31.997 29.229 0.000) 43.337 24.188 ( 20.293 7.989 0.000) 21.809 24.859 ( 8.181 0.513 0.000) 8.197 25.932 ( 16.983 4.232 0.000) 17.502 26.198 ( 0.751 -0.244 0.000) 0.790 26.235 ( -1.098 -0.948 -0.000) 1.451 26.287 ( -1.934 -1.779 -0.000) 2.628 26.674 ( -6.489 -0.430 -0.000) 6.503 26.707 ( -5.870 -1.863 -0.000) 6.159 27.092 ( 4.239 4.408 -0.000) 6.116 27.534 ( -2.729 1.475 -0.000) 3.102 27.673 ( -4.464 -4.778 0.000) 6.538 28.109 ( 0.014 3.798 -0.000) 3.798 28.629 ( -3.469 0.337 -0.000) 3.485 29.386 ( -12.789 -11.579 -0.000) 17.252 29.548 ( -19.867 -20.244 0.000) 28.364 30.452 ( -19.790 -13.117 -0.000) 23.743 30.927 ( 1.407 4.586 -0.000) 4.797 31.205 ( -7.985 -7.282 -0.000) 10.807 32.503 ( 19.032 16.204 0.000) 24.996 32.594 ( 17.634 12.015 0.000) 21.338 33.261 ( 2.707 0.207 0.000) 2.715 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 6.396 -0.430 0.430) 6.424 2.331 ( 7.407 -0.654 0.654) 7.465 2.811 ( -7.614 -3.980 3.980) 9.468 2.918 ( 6.156 2.192 -2.192) 6.893 3.021 ( 5.974 -0.130 0.130) 5.977 3.023 ( 7.248 0.580 -0.580) 7.294 3.171 ( -1.420 3.561 -3.561) 5.233 3.241 ( -5.267 1.506 -1.506) 5.681 3.362 ( -3.158 -1.820 1.820) 4.074 3.756 ( 5.271 0.834 -0.834) 5.402 3.854 ( 3.146 2.466 -2.466) 4.697 5.019 ( 13.678 -0.248 0.248) 13.682 5.066 ( 14.440 -3.060 3.060) 15.074 5.461 ( 4.198 -1.356 1.356) 4.615 5.849 ( -9.514 6.837 -6.837) 13.564 5.912 ( 8.817 -1.132 1.132) 8.962 6.096 ( 0.274 -4.249 4.249) 6.015 6.350 ( -22.450 -2.318 2.318) 22.688 8.460 ( 33.409 1.055 -1.055) 33.442 9.328 ( 8.138 10.381 -10.381) 16.786 9.477 ( 16.572 0.086 -0.086) 16.572 9.728 ( 0.351 3.024 -3.024) 4.292 10.188 ( -10.291 4.241 -4.241) 11.911 11.167 ( 11.490 7.130 -7.130) 15.287 11.281 ( 5.565 1.379 -1.379) 5.897 12.020 ( 7.501 8.978 -8.978) 14.747 12.773 ( 4.087 -11.119 11.119) 16.246 13.260 ( 4.423 -6.270 6.270) 9.909 13.808 ( 5.329 0.871 -0.871) 5.470 13.929 ( 3.011 -3.151 3.151) 5.378 13.944 ( -3.153 -1.507 1.507) 3.806 13.970 ( -2.183 -4.380 4.380) 6.567 14.126 ( -3.914 -4.263 4.263) 7.188 14.786 ( -14.470 9.730 -9.730) 19.969 14.848 ( -15.224 4.723 -4.723) 16.625 15.578 ( -21.538 0.310 -0.310) 21.543 15.831 ( 36.160 -13.311 13.311) 40.767 17.364 ( -24.674 9.766 -9.766) 28.276 17.389 ( -27.463 7.523 -7.523) 29.451 17.949 ( -7.757 -2.217 2.217) 8.366 17.955 ( -7.945 -3.692 3.692) 9.507 18.619 ( -27.090 -19.831 19.831) 38.992 18.831 ( -31.078 -17.834 17.834) 40.024 20.455 ( 13.627 16.579 -16.579) 27.118 20.464 ( 16.717 6.810 -6.810) 19.292 20.844 ( 10.196 -3.561 3.561) 11.371 21.098 ( 0.707 -5.070 5.070) 7.205 24.004 ( 28.151 17.408 -17.408) 37.397 24.288 ( 27.951 0.813 -0.813) 27.975 24.828 ( 8.477 1.258 -1.258) 8.662 25.938 ( 19.389 4.538 -4.538) 20.423 26.198 ( 1.056 -0.082 0.082) 1.063 26.240 ( -2.273 -1.369 1.369) 2.986 26.270 ( 0.006 -2.039 2.039) 2.884 26.675 ( -7.234 0.166 -0.166) 7.238 26.694 ( -7.564 -0.790 0.790) 7.646 27.127 ( 5.030 3.685 -3.685) 7.243 27.577 ( -3.932 -1.077 1.077) 4.217 27.617 ( -4.402 -2.891 2.891) 6.008 28.145 ( -0.766 3.028 -3.028) 4.350 28.671 ( -2.599 -1.976 1.976) 3.817 29.145 ( -18.476 2.248 -2.248) 18.747 29.507 ( -17.265 -19.188 19.188) 32.163 30.353 ( -21.441 -6.902 6.902) 23.558 30.978 ( -0.122 -0.443 0.443) 0.638 31.136 ( -6.296 -0.558 0.558) 6.345 32.638 ( 19.056 8.667 -8.667) 22.658 32.670 ( 18.304 7.261 -7.261) 20.987 33.255 ( 2.596 -0.477 0.477) 2.683 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 2.259 2.259 1.081) 3.373 2.392 ( 1.412 1.412 -1.394) 2.436 2.803 ( -7.878 -7.878 5.073) 12.242 2.942 ( 4.177 4.177 0.023) 5.907 3.069 ( 3.833 3.833 -3.010) 6.200 3.070 ( 3.772 3.772 -1.524) 5.548 3.126 ( 1.771 1.771 0.716) 2.604 3.195 ( -1.656 -1.656 -4.774) 5.317 3.351 ( -1.311 -1.311 2.029) 2.748 3.795 ( 4.457 4.457 0.236) 6.308 3.853 ( 1.795 1.795 -2.993) 3.925 5.111 ( 8.330 8.330 4.369) 12.564 5.269 ( 1.047 1.047 -5.244) 5.449 5.509 ( 2.381 2.381 -0.325) 3.384 5.649 ( 1.499 1.499 0.160) 2.126 6.021 ( -6.208 -6.208 4.300) 9.776 6.124 ( -0.478 -0.478 1.100) 1.291 6.181 ( -7.897 -7.897 -0.837) 11.199 8.790 ( 19.842 19.842 3.160) 28.239 9.178 ( 5.676 5.676 -17.583) 19.329 9.604 ( 7.614 7.614 0.941) 10.809 9.802 ( 6.505 6.505 3.088) 9.703 10.026 ( -3.058 -3.058 -7.586) 8.732 11.199 ( 14.032 14.032 -3.370) 20.128 11.320 ( 5.079 5.079 -8.850) 11.398 11.999 ( 10.216 10.216 -9.872) 17.498 12.939 ( -7.530 -7.530 9.809) 14.478 13.348 ( -2.174 -2.174 7.686) 8.278 13.783 ( -5.057 -5.057 6.002) 9.337 13.923 ( 0.330 0.330 3.338) 3.370 13.979 ( -6.184 -6.184 -3.355) 9.367 13.999 ( -12.888 -12.888 -1.293) 18.273 14.063 ( -3.731 -3.731 2.146) 5.696 14.679 ( 6.610 6.610 1.529) 9.472 14.710 ( 5.520 5.520 -2.349) 8.152 15.384 ( -8.532 -8.532 -2.105) 12.249 16.571 ( 6.476 6.476 10.980) 14.299 16.608 ( 5.123 5.123 11.038) 13.203 17.253 ( -19.682 -19.682 -26.572) 38.482 17.904 ( -4.314 -4.314 2.444) 6.573 17.933 ( -6.667 -6.667 1.171) 9.501 18.563 ( -22.053 -22.053 26.256) 40.769 18.750 ( -29.914 -29.914 12.083) 43.997 20.429 ( 15.978 15.978 -16.240) 27.826 20.534 ( 12.254 12.254 -6.692) 18.577 20.940 ( 5.586 5.586 11.042) 13.577 21.148 ( -4.386 -4.386 -3.112) 6.939 24.075 ( 24.355 24.355 -16.543) 38.210 24.522 ( 16.617 16.617 7.291) 24.605 24.853 ( 2.913 2.913 -12.170) 12.848 26.043 ( 9.797 9.797 -8.632) 16.324 26.210 ( -0.322 -0.322 1.372) 1.446 26.231 ( -1.662 -1.662 0.797) 2.482 26.294 ( 0.383 0.383 1.991) 2.063 26.614 ( -3.422 -3.422 2.110) 5.279 26.639 ( -4.220 -4.220 0.685) 6.007 27.134 ( 5.318 5.318 -3.807) 8.430 27.553 ( -1.067 -1.067 5.062) 5.283 27.619 ( -4.439 -4.439 0.851) 6.335 28.117 ( 2.188 2.188 -1.376) 3.386 28.669 ( -0.195 -0.195 9.389) 9.393 28.986 ( -13.305 -13.305 -13.093) 22.924 29.528 ( -20.398 -20.398 22.573) 36.629 30.245 ( -15.497 -15.497 7.426) 23.139 30.981 ( 2.271 2.271 2.890) 4.321 31.092 ( -4.614 -4.614 -2.689) 7.058 32.706 ( 15.397 15.397 -6.417) 22.701 32.751 ( 13.102 13.102 -9.046) 20.619 33.280 ( 0.660 0.660 -0.162) 0.947 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 9.387 0.000 0.000) 9.387 2.320 ( 9.387 0.000 0.000) 9.387 2.749 ( -12.425 -0.000 -0.000) 12.425 2.972 ( 5.314 0.000 0.000) 5.314 3.010 ( 8.106 0.000 0.000) 8.106 3.010 ( 8.106 0.000 0.000) 8.106 3.263 ( -4.761 -0.000 -0.000) 4.761 3.263 ( -4.761 -0.000 -0.000) 4.761 3.304 ( -0.040 -0.000 -0.000) 0.040 3.770 ( 5.677 0.000 0.000) 5.677 3.898 ( 2.967 0.000 0.000) 2.967 5.019 ( 15.976 0.000 0.000) 15.976 5.019 ( 15.976 0.000 0.000) 15.976 5.419 ( 4.623 0.000 0.000) 4.623 5.963 ( 16.671 0.000 0.000) 16.671 5.982 ( -6.946 -0.000 -0.000) 6.946 5.982 ( -6.946 -0.000 -0.000) 6.946 6.286 ( -25.626 -0.000 -0.000) 25.626 8.478 ( 34.454 0.000 0.000) 34.454 9.474 ( 17.379 0.000 0.000) 17.379 9.474 ( 17.379 0.000 0.000) 17.379 9.797 ( -9.545 -0.000 -0.000) 9.545 10.248 ( -9.973 -0.000 -0.000) 9.973 11.290 ( 12.961 0.000 0.000) 12.961 11.290 ( 12.961 0.000 0.000) 12.961 12.147 ( 7.133 0.000 0.000) 7.133 12.601 ( 1.848 0.000 0.000) 1.848 13.177 ( 6.010 0.000 0.000) 6.010 13.816 ( 2.196 0.000 0.000) 2.196 13.816 ( 2.196 0.000 0.000) 2.196 13.919 ( -3.357 -0.000 -0.000) 3.357 13.919 ( -3.357 -0.000 -0.000) 3.357 14.085 ( -3.587 -0.000 -0.000) 3.587 14.957 ( -18.183 -0.000 -0.000) 18.183 14.957 ( -18.183 -0.000 -0.000) 18.183 15.575 ( -20.607 -0.000 -0.000) 20.607 15.611 ( 37.784 0.000 0.000) 37.784 17.543 ( -27.293 -0.000 -0.000) 27.293 17.543 ( -27.293 -0.000 -0.000) 27.293 17.890 ( -11.346 -0.000 -0.000) 11.346 17.891 ( -5.251 -0.000 -0.000) 5.251 18.308 ( -25.290 -0.000 -0.000) 25.290 18.541 ( -30.918 -0.000 -0.000) 30.918 20.561 ( 16.167 0.000 0.000) 16.167 20.791 ( 11.126 0.000 0.000) 11.126 20.791 ( 11.126 0.000 0.000) 11.126 20.929 ( 3.645 0.000 0.000) 3.645 24.302 ( 28.369 0.000 0.000) 28.369 24.302 ( 28.369 0.000 0.000) 28.369 24.801 ( 12.692 0.000 0.000) 12.692 25.989 ( 20.943 0.000 0.000) 20.943 26.216 ( -1.953 -0.000 -0.000) 1.953 26.216 ( -1.953 -0.000 -0.000) 1.953 26.224 ( 2.872 0.000 0.000) 2.872 26.683 ( -8.245 -0.000 -0.000) 8.245 26.683 ( -8.245 -0.000 -0.000) 8.245 27.192 ( 6.872 0.000 0.000) 6.872 27.569 ( -4.854 -0.000 -0.000) 4.854 27.569 ( -4.854 -0.000 -0.000) 4.854 28.203 ( -1.793 -0.000 -0.000) 1.793 28.672 ( -2.448 -0.000 -0.000) 2.448 29.180 ( -19.493 -0.000 -0.000) 19.493 29.180 ( -19.493 -0.000 -0.000) 19.493 30.250 ( -23.461 -0.000 -0.000) 23.461 30.973 ( 0.319 0.000 0.000) 0.319 31.126 ( -5.500 -0.000 -0.000) 5.500 32.775 ( 19.276 0.000 0.000) 19.276 32.775 ( 19.276 0.000 0.000) 19.276 33.235 ( 1.560 0.000 0.000) 1.560 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 3.268 2.726 0.000) 4.256 2.416 ( 3.579 0.020 0.000) 3.579 2.649 ( -8.414 -6.904 -0.000) 10.884 2.999 ( 3.295 3.350 -0.000) 4.699 3.083 ( 1.025 -0.806 0.000) 1.304 3.093 ( 1.293 -1.096 0.000) 1.695 3.197 ( 3.808 5.433 -0.000) 6.635 3.237 ( 1.006 0.827 0.000) 1.302 3.321 ( -0.291 -0.865 0.000) 0.913 3.843 ( 5.685 1.898 0.000) 5.993 3.909 ( 1.794 2.514 -0.000) 3.088 5.185 ( 12.277 6.186 0.000) 13.747 5.271 ( 12.593 -4.313 0.000) 13.311 5.503 ( 3.572 -2.059 0.000) 4.122 5.764 ( -8.553 10.266 -0.000) 13.362 5.898 ( -7.292 -3.918 -0.000) 8.278 6.053 ( -15.429 -8.110 -0.000) 17.431 6.142 ( 6.471 -0.010 0.000) 6.471 8.936 ( 31.231 5.018 0.000) 31.632 9.488 ( 0.300 15.073 -0.000) 15.076 9.658 ( 9.524 2.790 0.000) 9.924 9.794 ( 7.534 -3.987 0.000) 8.524 10.084 ( -9.323 2.497 -0.000) 9.651 11.450 ( 21.225 13.327 0.000) 25.062 11.492 ( 17.268 7.673 0.000) 18.896 12.199 ( 7.855 6.884 0.000) 10.445 12.711 ( -0.156 -11.411 0.000) 11.412 13.254 ( 1.153 -2.403 0.000) 2.665 13.620 ( -25.496 -5.919 -0.000) 26.174 13.713 ( -26.984 -17.276 -0.000) 32.040 13.911 ( 1.243 0.705 0.000) 1.429 13.946 ( 1.148 -3.842 0.000) 4.010 14.031 ( -4.761 -0.294 -0.000) 4.770 14.827 ( 8.131 10.161 -0.000) 13.014 14.856 ( 8.696 6.932 0.000) 11.120 15.334 ( -13.211 -1.408 -0.000) 13.285 16.230 ( 33.149 -14.945 0.000) 36.362 16.943 ( -23.686 26.562 -0.000) 35.589 17.258 ( -22.462 -11.374 -0.000) 25.178 17.794 ( -10.378 -7.946 -0.000) 13.071 17.845 ( -5.790 -3.965 -0.000) 7.017 18.111 ( -17.556 -10.735 -0.000) 20.578 18.282 ( -27.739 -21.071 -0.000) 34.835 20.712 ( 11.505 6.255 0.000) 13.096 20.781 ( 10.559 12.969 -0.000) 16.724 20.900 ( 7.491 3.550 0.000) 8.290 21.087 ( 0.427 -7.443 0.000) 7.456 24.539 ( 24.351 17.234 0.000) 29.832 24.614 ( 21.033 8.275 0.000) 22.603 24.959 ( 6.124 -0.724 0.000) 6.166 26.171 ( 4.870 1.244 0.000) 5.026 26.195 ( -0.744 -0.315 -0.000) 0.807 26.204 ( -1.210 -1.015 -0.000) 1.580 26.295 ( 7.922 1.127 0.000) 8.002 26.574 ( -6.234 -0.193 -0.000) 6.237 26.590 ( -5.926 -2.056 -0.000) 6.273 27.257 ( 8.011 6.043 0.000) 10.034 27.515 ( -1.841 0.510 -0.000) 1.911 27.554 ( -2.773 -3.887 0.000) 4.774 28.169 ( 1.028 2.978 -0.000) 3.151 28.611 ( -2.087 2.198 -0.000) 3.031 28.990 ( -17.310 -10.829 -0.000) 20.418 29.019 ( -18.239 -13.997 -0.000) 22.991 30.002 ( -19.414 -9.606 -0.000) 21.661 30.986 ( 1.671 0.720 0.000) 1.819 31.067 ( -3.746 -1.274 -0.000) 3.957 32.939 ( 14.723 10.065 0.000) 17.835 32.966 ( 14.212 7.186 0.000) 15.925 33.264 ( 0.057 -1.892 0.000) 1.893 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.897 0.897 -2.234) 2.569 2.422 ( 1.789 1.789 -0.451) 2.569 2.597 ( -6.059 -6.059 6.059) 10.495 3.020 ( 1.817 1.817 -1.817) 3.148 3.089 ( -1.175 -1.175 0.304) 1.689 3.089 ( -0.595 -0.595 1.465) 1.689 3.239 ( 3.238 3.238 -4.131) 6.167 3.239 ( 3.833 3.833 -2.940) 6.167 3.328 ( -0.494 -0.494 0.494) 0.856 3.904 ( 1.454 1.454 -3.588) 4.136 3.904 ( 2.877 2.877 -0.743) 4.136 5.336 ( 3.538 3.538 -7.863) 9.320 5.336 ( 6.421 6.421 -2.096) 9.320 5.543 ( 0.052 0.052 -0.052) 0.090 5.652 ( 0.437 0.437 -0.437) 0.757 5.891 ( -8.292 -8.292 2.103) 11.914 5.891 ( -4.166 -4.166 10.355) 11.914 6.193 ( 1.548 1.548 -1.548) 2.682 9.316 ( 4.266 4.266 -22.263) 23.065 9.316 ( 16.264 16.264 1.733) 23.065 9.757 ( 2.860 2.860 -2.860) 4.954 9.928 ( -4.372 -4.372 -5.286) 8.135 9.928 ( 2.067 2.067 7.592) 8.135 11.640 ( 15.792 15.792 -16.599) 27.826 11.640 ( 16.330 16.330 -15.523) 27.826 12.246 ( 6.508 6.508 -6.508) 11.272 12.746 ( -6.078 -6.078 6.078) 10.527 13.279 ( -2.033 -2.033 2.033) 3.521 13.413 ( -20.278 -20.278 16.021) 32.850 13.413 ( -17.440 -17.440 21.697) 32.850 13.945 ( -1.089 -1.089 -0.829) 1.749 13.945 ( 0.190 0.190 1.728) 1.749 13.982 ( -2.024 -2.024 2.024) 3.506 14.930 ( 8.001 8.001 -9.278) 14.633 14.930 ( 8.853 8.853 -7.576) 14.633 15.220 ( -3.015 -3.015 3.015) 5.223 16.760 ( -7.136 -7.136 -12.069) 15.732 16.760 ( 5.667 5.667 13.537) 15.732 16.766 ( 0.016 0.016 -0.016) 0.027 17.764 ( -8.870 -8.870 5.004) 13.506 17.764 ( -6.293 -6.293 10.159) 13.506 18.051 ( -15.042 -15.042 10.398) 23.678 18.051 ( -11.946 -11.946 16.591) 23.678 20.794 ( 6.016 6.016 -6.016) 10.420 20.809 ( 10.434 10.434 -10.434) 18.072 21.046 ( -2.575 -2.575 -3.641) 5.149 21.046 ( 1.569 1.569 4.646) 5.149 24.658 ( 16.339 16.339 -16.339) 28.300 24.917 ( 1.638 1.638 -13.116) 13.319 24.917 ( 9.290 9.290 2.188) 13.319 26.179 ( 0.633 0.633 -0.633) 1.096 26.193 ( -0.880 -0.880 0.744) 1.450 26.193 ( -0.789 -0.789 0.925) 1.450 26.381 ( 4.208 4.208 -4.208) 7.289 26.532 ( -2.719 -2.719 1.698) 4.203 26.532 ( -2.038 -2.038 3.059) 4.203 27.315 ( 6.617 6.617 -6.617) 11.461 27.524 ( -1.984 -1.984 0.483) 2.847 27.524 ( -0.983 -0.983 2.485) 2.847 28.177 ( 1.780 1.780 -1.780) 3.083 28.678 ( -7.044 -7.044 -4.281) 10.842 28.678 ( 0.506 0.506 10.819) 10.842 28.983 ( -16.575 -16.575 16.575) 28.709 29.854 ( -11.001 -11.001 11.001) 19.055 31.020 ( -1.029 -1.029 -1.493) 2.084 31.020 ( 0.652 0.652 1.869) 2.084 33.054 ( 7.816 7.816 -8.935) 14.213 33.054 ( 8.562 8.562 -7.442) 14.213 33.268 ( -1.149 -1.149 1.149) 1.989 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 1.109 0.000 0.000) 1.109 2.449 ( 1.109 0.000 0.000) 1.109 2.491 ( -4.944 -0.000 -0.000) 4.944 3.055 ( 1.066 0.000 0.000) 1.066 3.069 ( -0.896 -0.000 -0.000) 0.896 3.069 ( -0.896 -0.000 -0.000) 0.896 3.296 ( 3.301 0.000 0.000) 3.301 3.296 ( 3.301 0.000 0.000) 3.301 3.316 ( 0.572 0.000 0.000) 0.572 3.925 ( 3.684 0.000 0.000) 3.684 3.947 ( 0.748 0.000 0.000) 0.748 5.423 ( 11.727 0.000 0.000) 11.727 5.423 ( 11.727 0.000 0.000) 11.727 5.520 ( 2.201 0.000 0.000) 2.201 5.742 ( -10.735 -0.000 -0.000) 10.735 5.756 ( -8.550 -0.000 -0.000) 8.550 5.756 ( -8.550 -0.000 -0.000) 8.550 6.216 ( 2.979 0.000 0.000) 2.979 9.385 ( 25.383 0.000 0.000) 25.383 9.639 ( -2.298 -0.000 -0.000) 2.298 9.785 ( 4.854 0.000 0.000) 4.854 9.785 ( 4.854 0.000 0.000) 4.854 9.955 ( -11.503 -0.000 -0.000) 11.503 11.966 ( 32.567 0.000 0.000) 32.567 11.966 ( 32.567 0.000 0.000) 32.567 12.340 ( 4.921 0.000 0.000) 4.921 12.613 ( -0.251 -0.000 -0.000) 0.251 13.065 ( -38.440 -0.000 -0.000) 38.440 13.065 ( -38.440 -0.000 -0.000) 38.440 13.253 ( 0.348 0.000 0.000) 0.348 13.929 ( 0.568 0.000 0.000) 0.568 13.929 ( 0.568 0.000 0.000) 0.568 13.965 ( -4.038 -0.000 -0.000) 4.038 15.065 ( 10.850 0.000 0.000) 10.850 15.065 ( 10.850 0.000 0.000) 10.850 15.192 ( -5.917 -0.000 -0.000) 5.917 16.544 ( 25.794 0.000 0.000) 25.794 16.884 ( -15.627 -0.000 -0.000) 15.627 16.884 ( -15.627 -0.000 -0.000) 15.627 17.511 ( -10.511 -0.000 -0.000) 10.511 17.621 ( -19.730 -0.000 -0.000) 19.730 17.908 ( -5.412 -0.000 -0.000) 5.412 17.911 ( -4.816 -0.000 -0.000) 4.816 20.879 ( 5.771 0.000 0.000) 5.771 21.008 ( 3.927 0.000 0.000) 3.927 21.008 ( 3.927 0.000 0.000) 3.927 21.022 ( 1.943 0.000 0.000) 1.943 24.939 ( 13.469 0.000 0.000) 13.469 24.939 ( 13.469 0.000 0.000) 13.469 25.016 ( 3.129 0.000 0.000) 3.129 26.179 ( -0.702 -0.000 -0.000) 0.702 26.179 ( -0.702 -0.000 -0.000) 0.702 26.182 ( -0.980 -0.000 -0.000) 0.980 26.433 ( 6.577 0.000 0.000) 6.577 26.504 ( -3.457 -0.000 -0.000) 3.457 26.504 ( -3.457 -0.000 -0.000) 3.457 27.436 ( 7.678 0.000 0.000) 7.678 27.499 ( -0.644 -0.000 -0.000) 0.644 27.499 ( -0.644 -0.000 -0.000) 0.644 28.206 ( 0.980 0.000 0.000) 0.980 28.612 ( -1.328 -0.000 -0.000) 1.328 28.688 ( -11.570 -0.000 -0.000) 11.570 28.688 ( -11.570 -0.000 -0.000) 11.570 29.684 ( -13.062 -0.000 -0.000) 13.062 31.008 ( 1.199 0.000 0.000) 1.199 31.028 ( -1.523 -0.000 -0.000) 1.523 33.177 ( 7.753 0.000 0.000) 7.753 33.177 ( 7.753 0.000 0.000) 7.753 33.238 ( -0.537 -0.000 -0.000) 0.537 =================== 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 3/50301 10.0 91.450 91.450 91.450 -0.000 0.000 0.000 3/50301 20.0 302.116 302.116 302.116 -0.000 0.000 0.000 3/50301 30.0 199.172 199.172 199.172 -0.000 0.000 0.000 3/50301 40.0 120.857 120.857 120.857 -0.000 0.000 0.000 3/50301 50.0 80.867 80.867 80.867 -0.000 0.000 0.000 3/50301 60.0 59.434 59.434 59.434 -0.000 0.000 0.000 3/50301 70.0 46.696 46.696 46.696 -0.000 0.000 0.000 3/50301 80.0 38.420 38.420 38.420 -0.000 0.000 0.000 3/50301 90.0 32.666 32.666 32.666 -0.000 0.000 0.000 3/50301 100.0 28.457 28.457 28.457 -0.000 0.000 0.000 3/50301 110.0 25.256 25.256 25.256 -0.000 0.000 0.000 3/50301 120.0 22.746 22.746 22.746 -0.000 0.000 0.000 3/50301 130.0 20.728 20.728 20.728 -0.000 0.000 0.000 3/50301 140.0 19.071 19.071 19.071 -0.000 0.000 0.000 3/50301 150.0 17.686 17.686 17.686 -0.000 0.000 0.000 3/50301 160.0 16.509 16.509 16.509 -0.000 0.000 0.000 3/50301 170.0 15.495 15.495 15.495 -0.000 0.000 0.000 3/50301 180.0 14.610 14.610 14.610 -0.000 0.000 0.000 3/50301 190.0 13.830 13.830 13.830 -0.000 0.000 0.000 3/50301 200.0 13.136 13.136 13.136 -0.000 0.000 0.000 3/50301 210.0 12.512 12.512 12.512 -0.000 0.000 0.000 3/50301 220.0 11.949 11.949 11.949 -0.000 0.000 0.000 3/50301 230.0 11.436 11.436 11.436 -0.000 0.000 0.000 3/50301 240.0 10.968 10.968 10.968 -0.000 0.000 0.000 3/50301 250.0 10.537 10.537 10.537 -0.000 0.000 0.000 3/50301 260.0 10.140 10.140 10.140 -0.000 0.000 0.000 3/50301 270.0 9.772 9.772 9.772 -0.000 0.000 0.000 3/50301 280.0 9.430 9.430 9.430 -0.000 0.000 0.000 3/50301 290.0 9.111 9.111 9.111 -0.000 0.000 0.000 3/50301 300.0 8.813 8.813 8.813 -0.000 0.000 0.000 3/50301 310.0 8.534 8.534 8.534 -0.000 0.000 0.000 3/50301 320.0 8.273 8.273 8.273 -0.000 0.000 0.000 3/50301 330.0 8.026 8.026 8.026 -0.000 0.000 0.000 3/50301 340.0 7.794 7.794 7.794 -0.000 0.000 0.000 3/50301 350.0 7.576 7.576 7.576 -0.000 0.000 0.000 3/50301 360.0 7.369 7.369 7.369 -0.000 0.000 0.000 3/50301 370.0 7.173 7.173 7.173 -0.000 0.000 0.000 3/50301 380.0 6.987 6.987 6.987 -0.000 0.000 0.000 3/50301 390.0 6.810 6.810 6.810 -0.000 0.000 0.000 3/50301 400.0 6.643 6.643 6.643 -0.000 0.000 0.000 3/50301 410.0 6.483 6.483 6.483 -0.000 0.000 0.000 3/50301 420.0 6.331 6.331 6.331 -0.000 0.000 0.000 3/50301 430.0 6.186 6.186 6.186 -0.000 0.000 0.000 3/50301 440.0 6.047 6.047 6.047 -0.000 0.000 0.000 3/50301 450.0 5.914 5.914 5.914 -0.000 0.000 0.000 3/50301 460.0 5.787 5.787 5.787 -0.000 0.000 0.000 3/50301 470.0 5.666 5.666 5.666 -0.000 0.000 0.000 3/50301 480.0 5.549 5.549 5.549 -0.000 0.000 0.000 3/50301 490.0 5.438 5.438 5.438 -0.000 0.000 0.000 3/50301 500.0 5.330 5.330 5.330 -0.000 0.000 0.000 3/50301 510.0 5.227 5.227 5.227 -0.000 0.000 0.000 3/50301 520.0 5.128 5.128 5.128 -0.000 0.000 0.000 3/50301 530.0 5.032 5.032 5.032 -0.000 0.000 0.000 3/50301 540.0 4.940 4.940 4.940 -0.000 0.000 0.000 3/50301 550.0 4.851 4.851 4.851 -0.000 0.000 0.000 3/50301 560.0 4.766 4.766 4.766 -0.000 0.000 0.000 3/50301 570.0 4.683 4.683 4.683 -0.000 0.000 0.000 3/50301 580.0 4.603 4.603 4.603 -0.000 0.000 0.000 3/50301 590.0 4.526 4.526 4.526 -0.000 0.000 0.000 3/50301 600.0 4.452 4.452 4.452 -0.000 0.000 0.000 3/50301 610.0 4.380 4.380 4.380 -0.000 0.000 0.000 3/50301 620.0 4.310 4.310 4.310 -0.000 0.000 0.000 3/50301 630.0 4.242 4.242 4.242 -0.000 0.000 0.000 3/50301 640.0 4.177 4.177 4.177 -0.000 0.000 0.000 3/50301 650.0 4.113 4.113 4.113 -0.000 0.000 0.000 3/50301 660.0 4.052 4.052 4.052 -0.000 0.000 0.000 3/50301 670.0 3.992 3.992 3.992 -0.000 0.000 0.000 3/50301 680.0 3.934 3.934 3.934 -0.000 0.000 0.000 3/50301 690.0 3.877 3.877 3.877 -0.000 0.000 0.000 3/50301 700.0 3.823 3.823 3.823 -0.000 0.000 0.000 3/50301 710.0 3.769 3.769 3.769 -0.000 0.000 0.000 3/50301 720.0 3.718 3.718 3.718 -0.000 0.000 0.000 3/50301 730.0 3.667 3.667 3.667 -0.000 0.000 0.000 3/50301 740.0 3.618 3.618 3.618 -0.000 0.000 0.000 3/50301 750.0 3.571 3.571 3.571 -0.000 0.000 0.000 3/50301 760.0 3.524 3.524 3.524 -0.000 0.000 0.000 3/50301 770.0 3.479 3.479 3.479 -0.000 0.000 0.000 3/50301 780.0 3.435 3.435 3.435 -0.000 0.000 0.000 3/50301 790.0 3.392 3.392 3.392 -0.000 0.000 0.000 3/50301 800.0 3.350 3.350 3.350 -0.000 0.000 0.000 3/50301 810.0 3.309 3.309 3.309 -0.000 0.000 0.000 3/50301 820.0 3.269 3.269 3.269 -0.000 0.000 0.000 3/50301 830.0 3.230 3.230 3.230 -0.000 0.000 0.000 3/50301 840.0 3.192 3.192 3.192 -0.000 0.000 0.000 3/50301 850.0 3.155 3.155 3.155 -0.000 0.000 0.000 3/50301 860.0 3.119 3.119 3.119 -0.000 0.000 0.000 3/50301 870.0 3.083 3.083 3.083 -0.000 0.000 0.000 3/50301 880.0 3.049 3.049 3.049 -0.000 0.000 0.000 3/50301 890.0 3.015 3.015 3.015 -0.000 0.000 0.000 3/50301 900.0 2.982 2.982 2.982 -0.000 0.000 0.000 3/50301 910.0 2.949 2.949 2.949 -0.000 0.000 0.000 3/50301 920.0 2.918 2.918 2.918 -0.000 0.000 0.000 3/50301 930.0 2.887 2.887 2.887 -0.000 0.000 0.000 3/50301 940.0 2.856 2.856 2.856 -0.000 0.000 0.000 3/50301 950.0 2.826 2.826 2.826 -0.000 0.000 0.000 3/50301 960.0 2.797 2.797 2.797 -0.000 0.000 0.000 3/50301 970.0 2.769 2.769 2.769 -0.000 0.000 0.000 3/50301 980.0 2.741 2.741 2.741 -0.000 0.000 0.000 3/50301 990.0 2.713 2.713 2.713 -0.000 0.000 0.000 3/50301 1000.0 2.687 2.687 2.687 -0.000 0.000 0.000 3/50301 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:40:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|