----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:21:34]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.900586989999999 4.900586989999999 2.745634290000000 b 4.900586989999999 -4.900586989999999 2.745634290000000 c 4.900586989999999 4.900586989999999 -2.745634290000000 Atomic positions (fractional): *1 O 0.00000000000000 0.29388815110575 0.29388815110575 15.999 2 O 0.70611184889426 0.00000000000000 0.70611184889426 15.999 3 O 0.29388815110574 0.00000000000000 0.29388815110574 15.999 4 O 0.00000000000000 0.70611184889426 0.70611184889426 15.999 *5 K 0.18177199126280 0.50000000000000 0.68177199126280 39.098 6 K 0.81822800873720 0.50000000000000 0.31822800873720 39.098 7 K 0.50000000000000 0.81822800873720 0.31822800873720 39.098 8 K 0.50000000000000 0.18177199126280 0.68177199126280 39.098 *9 Ag 0.14778588832639 0.14778588832639 0.29557177665279 107.868 10 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 11 Ag 0.85221411167361 0.85221411167361 0.70442822334721 107.868 12 Ag 0.14778588832639 0.85221411167361 0.00000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.801173979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.801173979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.491268580000000 Atomic positions (fractional): *1 O 0.29388815110575 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.20611184889425 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.79388815110574 0.50000000000000 15.999 > 3 4 O 0.70611184889426 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.79388815110574 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.70611184889426 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.29388815110575 0.00000000000000 15.999 > 3 8 O 0.20611184889425 0.50000000000000 0.50000000000000 15.999 > 4 *9 K 0.50000000000000 0.18177199126280 0.00000000000000 39.098 > 5 10 K 0.50000000000000 0.81822800873720 0.00000000000000 39.098 > 6 11 K 0.31822800873720 0.00000000000000 0.50000000000000 39.098 > 7 12 K 0.68177199126280 0.00000000000000 0.50000000000000 39.098 > 8 13 K 0.00000000000000 0.68177199126280 0.50000000000000 39.098 > 5 14 K 0.00000000000000 0.31822800873720 0.50000000000000 39.098 > 6 15 K 0.81822800873720 0.50000000000000 0.00000000000000 39.098 > 7 16 K 0.18177199126280 0.50000000000000 0.00000000000000 39.098 > 8 *17 Ag 0.14778588832639 0.14778588832639 0.00000000000000 107.868 > 9 18 Ag 0.14778588832639 0.85221411167360 0.00000000000000 107.868 > 10 19 Ag 0.35221411167361 0.35221411167361 0.50000000000000 107.868 > 11 20 Ag 0.35221411167361 0.64778588832640 0.50000000000000 107.868 > 12 21 Ag 0.64778588832640 0.64778588832640 0.50000000000000 107.868 > 9 22 Ag 0.64778588832640 0.35221411167361 0.50000000000000 107.868 > 10 23 Ag 0.85221411167360 0.85221411167360 0.00000000000000 107.868 > 11 24 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.801173979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.801173979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982537160000000 Atomic positions (fractional): *1 O 0.29388815110575 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.29388815110575 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.20611184889425 0.25000000000000 15.999 > 2 4 O 0.50000000000000 0.20611184889425 0.75000000000000 15.999 > 2 5 O 0.50000000000000 0.79388815110574 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.79388815110574 0.75000000000000 15.999 > 3 7 O 0.70611184889426 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.70611184889426 0.00000000000000 0.50000000000000 15.999 > 4 9 O 0.79388815110574 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.79388815110574 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.70611184889426 0.00000000000000 15.999 > 2 12 O 0.00000000000000 0.70611184889426 0.50000000000000 15.999 > 2 13 O 0.00000000000000 0.29388815110575 0.00000000000000 15.999 > 3 14 O 0.00000000000000 0.29388815110575 0.50000000000000 15.999 > 3 15 O 0.20611184889425 0.50000000000000 0.25000000000000 15.999 > 4 16 O 0.20611184889425 0.50000000000000 0.75000000000000 15.999 > 4 *17 K 0.50000000000000 0.18177199126280 0.00000000000000 39.098 > 5 18 K 0.50000000000000 0.18177199126280 0.50000000000000 39.098 > 5 19 K 0.50000000000000 0.81822800873720 0.00000000000000 39.098 > 6 20 K 0.50000000000000 0.81822800873720 0.50000000000000 39.098 > 6 21 K 0.31822800873720 0.00000000000000 0.25000000000000 39.098 > 7 22 K 0.31822800873720 0.00000000000000 0.75000000000000 39.098 > 7 23 K 0.68177199126280 0.00000000000000 0.25000000000000 39.098 > 8 24 K 0.68177199126280 0.00000000000000 0.75000000000000 39.098 > 8 25 K 0.00000000000000 0.68177199126280 0.25000000000000 39.098 > 5 26 K 0.00000000000000 0.68177199126280 0.75000000000000 39.098 > 5 27 K 0.00000000000000 0.31822800873720 0.25000000000000 39.098 > 6 28 K 0.00000000000000 0.31822800873720 0.75000000000000 39.098 > 6 29 K 0.81822800873720 0.50000000000000 0.00000000000000 39.098 > 7 30 K 0.81822800873720 0.50000000000000 0.50000000000000 39.098 > 7 31 K 0.18177199126280 0.50000000000000 0.00000000000000 39.098 > 8 32 K 0.18177199126280 0.50000000000000 0.50000000000000 39.098 > 8 *33 Ag 0.14778588832639 0.14778588832639 0.00000000000000 107.868 > 9 34 Ag 0.14778588832639 0.14778588832639 0.50000000000000 107.868 > 9 35 Ag 0.14778588832639 0.85221411167360 0.00000000000000 107.868 > 10 36 Ag 0.14778588832639 0.85221411167360 0.50000000000000 107.868 > 10 37 Ag 0.35221411167361 0.35221411167361 0.25000000000000 107.868 > 11 38 Ag 0.35221411167361 0.35221411167361 0.75000000000000 107.868 > 11 39 Ag 0.35221411167361 0.64778588832640 0.25000000000000 107.868 > 12 40 Ag 0.35221411167361 0.64778588832640 0.75000000000000 107.868 > 12 41 Ag 0.64778588832640 0.64778588832640 0.25000000000000 107.868 > 9 42 Ag 0.64778588832640 0.64778588832640 0.75000000000000 107.868 > 9 43 Ag 0.64778588832640 0.35221411167361 0.25000000000000 107.868 > 10 44 Ag 0.64778588832640 0.35221411167361 0.75000000000000 107.868 > 10 45 Ag 0.85221411167360 0.85221411167360 0.00000000000000 107.868 > 11 46 Ag 0.85221411167360 0.85221411167360 0.50000000000000 107.868 > 11 47 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 > 12 48 Ag 0.85221411167360 0.14778588832639 0.50000000000000 107.868 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2375085 0.0000000 0.0000000 0.0000000 4.2375085 0.0000000 0.0000000 0.0000000 3.2631036 -------------------------- Born effective charges -------------------------- 1 O -1.8065843 0.0000000 0.0000000 0.0000000 -2.0084812 0.0000000 0.0000000 0.0000000 -0.9578383 2 O -2.0084812 0.0000000 0.0000000 0.0000000 -1.8065843 0.0000000 0.0000000 0.0000000 -0.9578383 3 O -2.0084812 0.0000000 0.0000000 0.0000000 -1.8065843 0.0000000 0.0000000 0.0000000 -0.9578383 4 O -1.8065843 0.0000000 0.0000000 0.0000000 -2.0084812 0.0000000 0.0000000 0.0000000 -0.9578383 5 K 1.4051986 0.0000000 0.0000000 0.0000000 0.9777816 0.0000000 0.0000000 0.0000000 1.3161665 6 K 1.4051986 0.0000000 0.0000000 0.0000000 0.9777816 0.0000000 0.0000000 0.0000000 1.3161665 7 K 0.9777816 0.0000000 0.0000000 0.0000000 1.4051986 0.0000000 0.0000000 0.0000000 1.3161665 8 K 0.9777816 0.0000000 0.0000000 0.0000000 1.4051986 0.0000000 0.0000000 0.0000000 1.3161665 9 Ag 0.7160427 -0.9614787 0.0000000 -0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 10 Ag 0.7160427 0.9614787 0.0000000 0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 11 Ag 0.7160427 -0.9614787 0.0000000 -0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 12 Ag 0.7160427 0.9614787 0.0000000 0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.043 Solver_block: 160 / 160 - Time: 0.027 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.071 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:21:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:21:37]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.900586989999999 4.900586989999999 2.745634290000000 b 4.900586989999999 -4.900586989999999 2.745634290000000 c 4.900586989999999 4.900586989999999 -2.745634290000000 Atomic positions (fractional): 1 O 0.00000000000000 0.29388815110575 0.29388815110575 15.999 2 O 0.70611184889426 0.00000000000000 0.70611184889426 15.999 3 O 0.29388815110574 0.00000000000000 0.29388815110574 15.999 4 O 0.00000000000000 0.70611184889426 0.70611184889426 15.999 5 K 0.18177199126280 0.50000000000000 0.68177199126280 39.098 6 K 0.81822800873720 0.50000000000000 0.31822800873720 39.098 7 K 0.50000000000000 0.81822800873720 0.31822800873720 39.098 8 K 0.50000000000000 0.18177199126280 0.68177199126280 39.098 9 Ag 0.14778588832639 0.14778588832639 0.29557177665279 107.868 10 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 11 Ag 0.85221411167361 0.85221411167361 0.70442822334721 107.868 12 Ag 0.14778588832639 0.85221411167361 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.801173979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.801173979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982537160000000 Atomic positions (fractional): 1 O 0.29388815110575 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.29388815110575 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.20611184889425 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.20611184889425 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.79388815110574 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.79388815110574 0.75000000000000 15.999 > 5 7 O 0.70611184889426 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.70611184889426 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.79388815110574 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.79388815110574 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.70611184889426 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.70611184889426 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.29388815110575 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.29388815110575 0.50000000000000 15.999 > 5 15 O 0.20611184889425 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.20611184889425 0.50000000000000 0.75000000000000 15.999 > 7 17 K 0.50000000000000 0.18177199126280 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.18177199126280 0.50000000000000 39.098 > 17 19 K 0.50000000000000 0.81822800873720 0.00000000000000 39.098 > 19 20 K 0.50000000000000 0.81822800873720 0.50000000000000 39.098 > 19 21 K 0.31822800873720 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.31822800873720 0.00000000000000 0.75000000000000 39.098 > 21 23 K 0.68177199126280 0.00000000000000 0.25000000000000 39.098 > 23 24 K 0.68177199126280 0.00000000000000 0.75000000000000 39.098 > 23 25 K 0.00000000000000 0.68177199126280 0.25000000000000 39.098 > 17 26 K 0.00000000000000 0.68177199126280 0.75000000000000 39.098 > 17 27 K 0.00000000000000 0.31822800873720 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.31822800873720 0.75000000000000 39.098 > 19 29 K 0.81822800873720 0.50000000000000 0.00000000000000 39.098 > 21 30 K 0.81822800873720 0.50000000000000 0.50000000000000 39.098 > 21 31 K 0.18177199126280 0.50000000000000 0.00000000000000 39.098 > 23 32 K 0.18177199126280 0.50000000000000 0.50000000000000 39.098 > 23 33 Ag 0.14778588832639 0.14778588832639 0.00000000000000 107.868 > 33 34 Ag 0.14778588832639 0.14778588832639 0.50000000000000 107.868 > 33 35 Ag 0.14778588832639 0.85221411167360 0.00000000000000 107.868 > 35 36 Ag 0.14778588832639 0.85221411167360 0.50000000000000 107.868 > 35 37 Ag 0.35221411167361 0.35221411167361 0.25000000000000 107.868 > 37 38 Ag 0.35221411167361 0.35221411167361 0.75000000000000 107.868 > 37 39 Ag 0.35221411167361 0.64778588832640 0.25000000000000 107.868 > 39 40 Ag 0.35221411167361 0.64778588832640 0.75000000000000 107.868 > 39 41 Ag 0.64778588832640 0.64778588832640 0.25000000000000 107.868 > 33 42 Ag 0.64778588832640 0.64778588832640 0.75000000000000 107.868 > 33 43 Ag 0.64778588832640 0.35221411167361 0.25000000000000 107.868 > 35 44 Ag 0.64778588832640 0.35221411167361 0.75000000000000 107.868 > 35 45 Ag 0.85221411167360 0.85221411167360 0.00000000000000 107.868 > 37 46 Ag 0.85221411167360 0.85221411167360 0.50000000000000 107.868 > 37 47 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 > 39 48 Ag 0.85221411167360 0.14778588832639 0.50000000000000 107.868 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2375085 0.0000000 0.0000000 0.0000000 4.2375085 0.0000000 0.0000000 0.0000000 3.2631036 -------------------------- Born effective charges -------------------------- 1 O -1.8065843 0.0000000 0.0000000 0.0000000 -2.0084812 0.0000000 0.0000000 0.0000000 -0.9578383 2 O -2.0084812 0.0000000 0.0000000 0.0000000 -1.8065843 0.0000000 0.0000000 0.0000000 -0.9578383 3 O -2.0084812 0.0000000 0.0000000 0.0000000 -1.8065843 0.0000000 0.0000000 0.0000000 -0.9578383 4 O -1.8065843 0.0000000 0.0000000 0.0000000 -2.0084812 0.0000000 0.0000000 0.0000000 -0.9578383 5 K 1.4051986 0.0000000 0.0000000 0.0000000 0.9777816 0.0000000 0.0000000 0.0000000 1.3161665 6 K 1.4051986 0.0000000 0.0000000 0.0000000 0.9777816 0.0000000 0.0000000 0.0000000 1.3161665 7 K 0.9777816 0.0000000 0.0000000 0.0000000 1.4051986 0.0000000 0.0000000 0.0000000 1.3161665 8 K 0.9777816 0.0000000 0.0000000 0.0000000 1.4051986 0.0000000 0.0000000 0.0000000 1.3161665 9 Ag 0.7160427 -0.9614787 0.0000000 -0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 10 Ag 0.7160427 0.9614787 0.0000000 0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 11 Ag 0.7160427 -0.9614787 0.0000000 -0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 12 Ag 0.7160427 0.9614787 0.0000000 0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:21:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:21:39]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.900586989999999 4.900586989999999 2.745634290000000 b 4.900586989999999 -4.900586989999999 2.745634290000000 c 4.900586989999999 4.900586989999999 -2.745634290000000 Atomic positions (fractional): 1 O 0.00000000000000 0.29388815110575 0.29388815110575 15.999 2 O 0.70611184889426 0.00000000000000 0.70611184889426 15.999 3 O 0.29388815110574 0.00000000000000 0.29388815110574 15.999 4 O 0.00000000000000 0.70611184889426 0.70611184889426 15.999 5 K 0.18177199126280 0.50000000000000 0.68177199126280 39.098 6 K 0.81822800873720 0.50000000000000 0.31822800873720 39.098 7 K 0.50000000000000 0.81822800873720 0.31822800873720 39.098 8 K 0.50000000000000 0.18177199126280 0.68177199126280 39.098 9 Ag 0.14778588832639 0.14778588832639 0.29557177665279 107.868 10 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 11 Ag 0.85221411167361 0.85221411167361 0.70442822334721 107.868 12 Ag 0.14778588832639 0.85221411167361 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.801173979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.801173979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982537160000000 Atomic positions (fractional): 1 O 0.29388815110575 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.29388815110575 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.20611184889425 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.20611184889425 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.79388815110574 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.79388815110574 0.75000000000000 15.999 > 5 7 O 0.70611184889426 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.70611184889426 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.79388815110574 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.79388815110574 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.70611184889426 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.70611184889426 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.29388815110575 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.29388815110575 0.50000000000000 15.999 > 5 15 O 0.20611184889425 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.20611184889425 0.50000000000000 0.75000000000000 15.999 > 7 17 K 0.50000000000000 0.18177199126280 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.18177199126280 0.50000000000000 39.098 > 17 19 K 0.50000000000000 0.81822800873720 0.00000000000000 39.098 > 19 20 K 0.50000000000000 0.81822800873720 0.50000000000000 39.098 > 19 21 K 0.31822800873720 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.31822800873720 0.00000000000000 0.75000000000000 39.098 > 21 23 K 0.68177199126280 0.00000000000000 0.25000000000000 39.098 > 23 24 K 0.68177199126280 0.00000000000000 0.75000000000000 39.098 > 23 25 K 0.00000000000000 0.68177199126280 0.25000000000000 39.098 > 17 26 K 0.00000000000000 0.68177199126280 0.75000000000000 39.098 > 17 27 K 0.00000000000000 0.31822800873720 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.31822800873720 0.75000000000000 39.098 > 19 29 K 0.81822800873720 0.50000000000000 0.00000000000000 39.098 > 21 30 K 0.81822800873720 0.50000000000000 0.50000000000000 39.098 > 21 31 K 0.18177199126280 0.50000000000000 0.00000000000000 39.098 > 23 32 K 0.18177199126280 0.50000000000000 0.50000000000000 39.098 > 23 33 Ag 0.14778588832639 0.14778588832639 0.00000000000000 107.868 > 33 34 Ag 0.14778588832639 0.14778588832639 0.50000000000000 107.868 > 33 35 Ag 0.14778588832639 0.85221411167360 0.00000000000000 107.868 > 35 36 Ag 0.14778588832639 0.85221411167360 0.50000000000000 107.868 > 35 37 Ag 0.35221411167361 0.35221411167361 0.25000000000000 107.868 > 37 38 Ag 0.35221411167361 0.35221411167361 0.75000000000000 107.868 > 37 39 Ag 0.35221411167361 0.64778588832640 0.25000000000000 107.868 > 39 40 Ag 0.35221411167361 0.64778588832640 0.75000000000000 107.868 > 39 41 Ag 0.64778588832640 0.64778588832640 0.25000000000000 107.868 > 33 42 Ag 0.64778588832640 0.64778588832640 0.75000000000000 107.868 > 33 43 Ag 0.64778588832640 0.35221411167361 0.25000000000000 107.868 > 35 44 Ag 0.64778588832640 0.35221411167361 0.75000000000000 107.868 > 35 45 Ag 0.85221411167360 0.85221411167360 0.00000000000000 107.868 > 37 46 Ag 0.85221411167360 0.85221411167360 0.50000000000000 107.868 > 37 47 Ag 0.85221411167360 0.14778588832639 0.00000000000000 107.868 > 39 48 Ag 0.85221411167360 0.14778588832639 0.50000000000000 107.868 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2375085 0.0000000 0.0000000 0.0000000 4.2375085 0.0000000 0.0000000 0.0000000 3.2631036 -------------------------- Born effective charges -------------------------- 1 O -1.8065843 0.0000000 0.0000000 0.0000000 -2.0084812 0.0000000 0.0000000 0.0000000 -0.9578383 2 O -2.0084812 0.0000000 0.0000000 0.0000000 -1.8065843 0.0000000 0.0000000 0.0000000 -0.9578383 3 O -2.0084812 0.0000000 0.0000000 0.0000000 -1.8065843 0.0000000 0.0000000 0.0000000 -0.9578383 4 O -1.8065843 0.0000000 0.0000000 0.0000000 -2.0084812 0.0000000 0.0000000 0.0000000 -0.9578383 5 K 1.4051986 0.0000000 0.0000000 0.0000000 0.9777816 0.0000000 0.0000000 0.0000000 1.3161665 6 K 1.4051986 0.0000000 0.0000000 0.0000000 0.9777816 0.0000000 0.0000000 0.0000000 1.3161665 7 K 0.9777816 0.0000000 0.0000000 0.0000000 1.4051986 0.0000000 0.0000000 0.0000000 1.3161665 8 K 0.9777816 0.0000000 0.0000000 0.0000000 1.4051986 0.0000000 0.0000000 0.0000000 1.3161665 9 Ag 0.7160427 -0.9614787 0.0000000 -0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 10 Ag 0.7160427 0.9614787 0.0000000 0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 11 Ag 0.7160427 -0.9614787 0.0000000 -0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 12 Ag 0.7160427 0.9614787 0.0000000 0.9614787 0.7160427 0.0000000 0.0000000 0.0000000 -0.3583282 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 90 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 9 9 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 311, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 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 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 6.295 ( 0.000 0.000 0.000) 0.000 7.084 ( 0.000 0.000 0.000) 0.000 7.084 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 13.435 ( 0.000 0.000 0.000) 0.000 13.435 ( 0.000 0.000 0.000) 0.000 14.008 ( 0.000 0.000 0.000) 0.000 14.204 ( 0.000 0.000 0.000) 0.000 14.845 ( 0.000 0.000 0.000) 0.000 15.207 ( 0.000 0.000 0.000) 0.000 15.251 ( 0.000 0.000 0.000) 0.000 15.251 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 9.693 9.693 0.000) 13.708 0.479 ( 12.104 12.104 0.000) 17.118 0.985 ( 21.523 21.523 0.000) 30.438 1.319 ( -2.694 -2.694 0.000) 3.810 1.499 ( 5.655 5.655 0.000) 7.997 1.901 ( -5.154 -5.154 0.000) 7.289 1.991 ( 3.167 3.167 0.000) 4.478 2.479 ( 7.569 7.569 0.000) 10.705 2.649 ( -1.351 -1.351 0.000) 1.910 3.207 ( 2.682 2.682 0.000) 3.792 3.321 ( 0.759 0.759 0.000) 1.073 3.462 ( -1.221 -1.221 0.000) 1.727 3.513 ( -3.138 -3.138 0.000) 4.437 3.564 ( -11.917 -11.917 0.000) 16.853 3.664 ( -4.041 -4.041 0.000) 5.715 3.687 ( -2.993 -2.993 0.000) 4.233 3.909 ( 1.555 1.555 0.000) 2.200 4.086 ( 3.658 3.658 0.000) 5.173 4.408 ( -0.353 -0.353 0.000) 0.499 4.434 ( 2.244 2.244 0.000) 3.174 4.490 ( -1.534 -1.534 0.000) 2.170 4.491 ( 7.530 7.530 0.000) 10.649 4.646 ( -0.348 -0.348 0.000) 0.492 4.950 ( -8.566 -8.566 0.000) 12.114 6.260 ( -1.460 -1.460 0.000) 2.065 7.053 ( -1.264 -1.264 0.000) 1.788 7.108 ( 0.965 0.965 0.000) 1.364 7.927 ( 1.071 1.071 0.000) 1.514 13.301 ( -4.803 -4.803 0.000) 6.793 13.473 ( 1.814 1.814 0.000) 2.565 14.165 ( 4.877 4.877 0.000) 6.897 14.344 ( 5.068 5.068 0.000) 7.167 14.789 ( -1.335 -1.335 0.000) 1.887 15.220 ( 0.711 0.711 0.000) 1.005 15.274 ( 0.869 0.869 0.000) 1.229 16.394 ( -2.140 -2.140 0.000) 3.026 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 7.491 7.491 0.000) 10.594 0.956 ( 10.028 10.028 0.000) 14.181 1.154 ( -4.893 -4.893 0.000) 6.920 1.586 ( -8.220 -8.220 0.000) 11.625 1.632 ( 8.760 8.760 0.000) 12.389 1.745 ( 4.700 4.700 0.000) 6.646 2.121 ( 2.168 2.168 0.000) 3.066 2.595 ( -0.909 -0.909 0.000) 1.286 2.727 ( 1.839 1.839 0.000) 2.600 3.147 ( -6.780 -6.780 0.000) 9.588 3.322 ( 4.582 4.582 0.000) 6.481 3.373 ( 1.669 1.669 0.000) 2.360 3.449 ( -0.259 -0.259 0.000) 0.366 3.458 ( 0.826 0.826 0.000) 1.168 3.546 ( -1.527 -1.527 0.000) 2.159 3.625 ( -1.563 -1.563 0.000) 2.211 3.941 ( -0.267 -0.267 0.000) 0.377 4.192 ( 1.372 1.372 0.000) 1.940 4.399 ( -0.014 -0.014 0.000) 0.020 4.434 ( -0.468 -0.468 0.000) 0.662 4.444 ( -0.787 -0.787 0.000) 1.113 4.568 ( -7.766 -7.766 0.000) 10.983 4.635 ( -0.259 -0.259 0.000) 0.366 4.708 ( 2.812 2.812 0.000) 3.976 6.205 ( -0.887 -0.887 0.000) 1.254 7.007 ( -0.716 -0.716 0.000) 1.013 7.143 ( 0.543 0.543 0.000) 0.769 7.966 ( 0.597 0.597 0.000) 0.845 13.148 ( -2.102 -2.102 0.000) 2.973 13.602 ( 3.349 3.349 0.000) 4.736 14.190 ( -2.564 -2.564 0.000) 3.626 14.507 ( 2.234 2.234 0.000) 3.160 14.857 ( 3.181 3.181 0.000) 4.498 15.258 ( 0.875 0.875 0.000) 1.238 15.299 ( 0.167 0.167 0.000) 0.237 16.293 ( -2.018 -2.018 0.000) 2.854 ======================= Grid point 5 (4/60) ======================= q-point: (-0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 0.000 -5.088 -10.350) 11.533 0.820 ( 0.000 -19.672 -8.850) 21.571 1.471 ( 0.000 -6.952 -24.280) 25.255 1.721 ( 0.000 2.093 -9.776) 9.998 1.744 ( 0.000 0.803 -10.953) 10.982 1.948 ( 0.000 -3.309 0.054) 3.310 2.125 ( 0.000 -4.615 -6.359) 7.857 2.486 ( 0.000 -2.391 -6.582) 7.003 2.648 ( -0.000 1.472 0.720) 1.639 3.170 ( 0.000 -3.326 -0.735) 3.407 3.184 ( 0.000 -4.069 0.610) 4.115 3.457 ( -0.000 5.615 0.330) 5.625 3.572 ( -0.000 1.553 -0.730) 1.716 3.697 ( -0.000 2.564 2.148) 3.345 3.748 ( -0.000 -1.264 2.093) 2.445 3.870 ( -0.000 13.565 -4.046) 14.156 3.967 ( -0.000 5.114 1.637) 5.370 4.035 ( -0.000 1.300 -0.751) 1.502 4.248 ( 0.000 -5.569 4.255) 7.008 4.318 ( -0.000 1.590 3.876) 4.190 4.681 ( 0.000 3.501 -7.486) 8.264 4.765 ( 0.000 1.565 -6.954) 7.128 4.792 ( 0.000 -2.082 -11.125) 11.318 4.956 ( 0.000 -7.444 -5.770) 9.418 6.229 ( -0.000 -0.234 1.097) 1.122 7.187 ( 0.000 -0.018 -4.161) 4.161 7.218 ( 0.000 -2.432 -4.386) 5.015 8.567 ( -0.000 19.853 -5.776) 20.676 13.367 ( -0.000 6.202 -0.883) 6.264 13.498 ( 0.000 -4.067 -0.837) 4.153 14.009 ( 0.000 -2.448 1.766) 3.018 14.310 ( 0.000 -7.633 -0.467) 7.647 14.670 ( -0.000 6.747 3.720) 7.705 15.261 ( -0.000 0.793 -0.898) 1.199 15.302 ( 0.000 -1.750 -3.285) 3.722 15.652 ( 0.000 -23.880 9.509) 25.704 ======================= Grid point 7 (5/60) ======================= q-point: (-0.21 -0.01 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 9.826 10.484 -5.901) 15.534 1.231 ( 11.483 6.873 -8.696) 15.960 1.666 ( 8.136 -0.601 -12.666) 15.065 1.678 ( -3.683 -0.572 -11.980) 12.547 1.790 ( 3.339 3.406 -5.634) 7.382 2.001 ( 2.366 -12.815 -6.945) 14.767 2.072 ( 3.305 1.744 -1.760) 4.131 2.592 ( -2.455 -0.870 0.824) 2.732 2.675 ( 3.401 3.689 -1.821) 5.338 3.237 ( 0.440 1.683 1.242) 2.138 3.283 ( 4.258 2.808 0.285) 5.109 3.386 ( -1.190 1.143 0.080) 1.652 3.486 ( -3.064 -1.184 -3.964) 5.148 3.582 ( -8.246 0.701 -5.753) 10.079 3.672 ( 1.300 -1.696 -1.786) 2.785 3.806 ( -0.639 -6.991 -3.345) 7.777 3.856 ( 0.538 4.748 1.589) 5.036 4.027 ( -1.864 1.242 2.744) 3.542 4.273 ( -2.390 0.539 4.188) 4.852 4.304 ( -0.952 -0.280 4.426) 4.536 4.586 ( -3.738 -1.523 -5.787) 7.055 4.704 ( -0.090 -1.424 -6.325) 6.484 4.832 ( -3.805 -0.812 -6.617) 7.676 5.029 ( 3.824 -1.203 -9.005) 9.857 6.238 ( 0.550 0.032 -1.009) 1.150 7.191 ( 0.030 0.262 -3.586) 3.596 7.256 ( 0.158 0.258 -6.720) 6.727 8.197 ( -7.127 -4.015 -7.282) 10.952 13.263 ( -2.336 -1.523 -2.033) 3.451 13.541 ( 4.501 -2.071 0.505) 4.980 14.155 ( -0.667 7.068 0.740) 7.138 14.456 ( 2.143 0.883 0.414) 2.354 14.557 ( -2.782 2.753 5.763) 6.966 15.248 ( 3.007 -1.351 0.695) 3.369 15.373 ( 2.840 -0.524 -2.332) 3.712 16.023 ( 7.448 1.140 10.938) 13.282 ======================= Grid point 8 (6/60) ======================= q-point: (-0.21 -0.01 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.032 0.032 -4.707) 4.707 1.553 ( -2.051 2.051 -4.045) 4.977 1.577 ( 3.296 -3.296 -13.805) 14.571 1.585 ( -1.485 1.485 -12.327) 12.505 1.896 ( 9.149 -9.149 -9.118) 15.829 1.901 ( -0.265 0.265 -4.223) 4.239 2.134 ( -0.974 0.974 -0.175) 1.388 2.548 ( -0.134 0.134 1.187) 1.203 2.683 ( 5.824 -5.824 5.027) 9.649 3.328 ( -2.954 2.954 -3.548) 5.481 3.348 ( -4.789 4.789 0.363) 6.782 3.399 ( 0.981 -0.981 0.601) 1.512 3.439 ( -7.056 7.056 -8.372) 13.025 3.549 ( 3.243 -3.243 -1.692) 4.888 3.681 ( 1.535 -1.535 -2.839) 3.573 3.699 ( 4.653 -4.653 -5.612) 8.649 3.943 ( -0.043 0.043 1.155) 1.157 3.997 ( -1.204 1.204 4.976) 5.259 4.255 ( -1.431 1.431 4.648) 5.069 4.264 ( -2.841 2.841 3.813) 5.539 4.514 ( -1.171 1.171 -5.443) 5.689 4.696 ( 1.183 -1.183 -4.589) 4.884 4.738 ( -0.877 0.877 -9.968) 10.045 5.064 ( 1.443 -1.443 -8.742) 8.977 6.245 ( 0.303 -0.303 -2.334) 2.373 7.195 ( 0.040 -0.040 -3.007) 3.008 7.252 ( -0.647 0.647 -8.290) 8.340 8.099 ( 0.145 -0.145 -4.726) 4.731 13.220 ( 2.028 -2.028 -3.066) 4.198 13.588 ( 0.286 -0.286 2.537) 2.569 14.171 ( -0.091 0.091 -1.126) 1.133 14.513 ( -1.611 1.611 0.009) 2.279 14.576 ( -7.073 7.073 7.415) 12.451 15.287 ( 2.754 -2.754 1.938) 4.350 15.391 ( 4.618 -4.618 -1.743) 6.760 16.084 ( 1.250 -1.250 8.504) 8.685 ======================= Grid point 11 (7/60) ======================= q-point: (-0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 -0.005 -3.333) 3.333 1.396 ( 0.000 -8.379 -3.306) 9.008 1.865 ( -0.000 1.942 -1.270) 2.321 1.983 ( 0.000 -0.492 -2.887) 2.928 2.048 ( 0.000 -2.617 -0.780) 2.730 2.064 ( 0.000 -0.134 -2.094) 2.098 2.427 ( 0.000 -2.301 -2.397) 3.323 2.580 ( -0.000 1.360 0.679) 1.520 2.814 ( 0.000 1.145 -5.311) 5.433 3.124 ( -0.000 3.401 2.564) 4.259 3.281 ( 0.000 -2.898 -0.576) 2.954 3.426 ( 0.000 -1.667 -1.862) 2.500 3.527 ( -0.000 1.446 0.317) 1.480 3.653 ( 0.000 -1.271 0.274) 1.301 3.710 ( -0.000 4.171 0.885) 4.264 3.840 ( 0.000 -2.990 -3.022) 4.251 3.947 ( 0.000 0.161 -0.980) 0.993 3.963 ( -0.000 1.995 0.788) 2.146 4.081 ( -0.000 2.216 4.403) 4.929 4.137 ( -0.000 -1.358 2.962) 3.259 4.964 ( 0.000 4.507 -9.581) 10.588 5.013 ( 0.000 0.344 -3.062) 3.081 5.055 ( -0.000 -1.116 2.031) 2.317 5.115 ( 0.000 -1.515 1.824) 2.371 6.340 ( 0.000 -0.710 -2.851) 2.938 7.322 ( 0.000 0.027 -1.437) 1.438 7.432 ( 0.000 -2.358 -1.955) 3.063 8.368 ( -0.000 5.458 1.173) 5.583 13.304 ( -0.000 2.811 -0.524) 2.859 13.646 ( 0.000 -3.769 -1.174) 3.948 13.981 ( 0.000 -1.032 0.847) 1.334 14.399 ( -0.000 4.927 1.918) 5.288 14.455 ( 0.000 -4.143 -0.031) 4.143 15.281 ( -0.000 1.276 -0.899) 1.561 15.456 ( 0.000 -0.520 -1.702) 1.779 15.728 ( 0.000 -5.472 1.054) 5.573 ======================= Grid point 12 (8/60) ======================= q-point: (-0.42 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 5.162 -5.162 -8.037) 10.857 1.152 ( 6.546 -6.546 -3.967) 10.071 1.931 ( -2.015 2.015 -2.077) 3.527 1.963 ( 2.495 -2.495 -0.392) 3.550 1.988 ( -0.503 0.503 -2.803) 2.892 2.119 ( 2.336 -2.336 -2.236) 3.989 2.298 ( -3.089 3.089 -5.078) 6.699 2.595 ( -1.258 1.258 1.114) 2.099 2.840 ( -4.557 4.557 -6.300) 9.012 3.199 ( 2.089 -2.089 -0.172) 2.959 3.205 ( 1.434 -1.434 0.205) 2.038 3.443 ( -2.959 2.959 -0.339) 4.199 3.515 ( 0.042 -0.042 -1.715) 1.716 3.745 ( 0.943 -0.943 -2.567) 2.893 3.748 ( 0.712 -0.712 -0.322) 1.057 3.775 ( -1.160 1.160 2.070) 2.641 3.920 ( 0.494 -0.494 1.751) 1.885 3.997 ( -1.816 1.816 1.503) 2.976 4.088 ( 2.015 -2.015 3.669) 4.646 4.127 ( 0.200 -0.200 4.463) 4.472 4.987 ( -0.161 0.161 -1.452) 1.470 5.032 ( 1.627 -1.627 6.084) 6.505 5.035 ( -0.609 0.609 -5.672) 5.737 5.114 ( -2.206 2.206 -5.727) 6.522 6.328 ( -0.412 0.412 -4.131) 4.172 7.343 ( 0.816 -0.816 -2.553) 2.802 7.375 ( 1.965 -1.965 -0.630) 2.849 8.443 ( -5.386 5.386 4.087) 8.645 13.447 ( -2.334 2.334 -2.894) 4.390 13.453 ( -1.235 1.235 0.620) 1.853 14.033 ( 7.016 -7.016 1.380) 10.017 14.377 ( 3.931 -3.931 -0.641) 5.596 14.470 ( -5.392 5.392 3.020) 8.201 15.278 ( -2.746 2.746 -2.258) 4.493 15.541 ( 5.706 -5.706 2.885) 8.570 15.578 ( 0.276 -0.276 -7.748) 7.758 ======================= Grid point 14 (9/60) ======================= q-point: (-0.42 -0.02 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 3.423 13.777 0.854) 14.222 1.443 ( -5.908 0.663 1.206) 6.066 1.895 ( 0.755 2.053 -1.828) 2.851 1.994 ( -1.780 -2.687 -2.369) 4.000 2.012 ( -0.457 0.713 -1.863) 2.047 2.110 ( 1.899 2.929 -0.394) 3.513 2.342 ( 0.350 -8.022 -0.673) 8.057 2.545 ( 1.445 -1.991 -0.249) 2.473 2.735 ( 7.466 -13.126 1.721) 15.199 3.197 ( -0.011 7.795 0.147) 7.796 3.305 ( -3.468 1.761 0.058) 3.890 3.395 ( 2.434 -1.956 0.813) 3.227 3.604 ( -2.033 0.240 0.995) 2.277 3.664 ( 3.323 0.008 -1.862) 3.809 3.726 ( 1.160 5.175 0.890) 5.378 3.878 ( -4.326 -2.037 0.201) 4.786 3.890 ( 1.898 -0.172 -2.673) 3.282 3.922 ( -0.431 -1.000 -1.518) 1.869 4.073 ( -0.971 2.417 1.199) 2.868 4.121 ( -2.309 -0.077 1.003) 2.519 4.870 ( -4.644 1.433 -12.077) 13.018 4.999 ( 0.058 -0.775 -3.560) 3.644 5.052 ( -0.878 0.011 -3.309) 3.424 5.172 ( 3.610 -1.075 5.462) 6.635 6.346 ( 1.599 -1.606 -0.431) 2.307 7.350 ( 0.283 2.204 -2.263) 3.171 7.423 ( -2.194 -0.559 -1.340) 2.631 8.294 ( 0.831 -2.255 -2.952) 3.807 13.341 ( 3.101 2.616 -0.800) 4.135 13.542 ( -1.575 -7.562 1.304) 7.833 14.133 ( -2.804 10.769 0.201) 11.130 14.332 ( 2.148 -3.498 -0.230) 4.111 14.473 ( -3.288 1.530 0.163) 3.630 15.263 ( 2.788 -2.927 1.636) 4.361 15.518 ( 0.526 3.244 -2.468) 4.109 15.753 ( 0.484 -2.424 7.044) 7.465 ======================= Grid point 16 (10/60) ======================= q-point: ( 0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.000 5.720 4.260) 7.132 1.306 ( -0.000 11.624 5.519) 12.867 1.813 ( -0.000 -1.169 3.956) 4.125 1.890 ( -0.000 1.248 6.059) 6.186 1.947 ( -0.000 2.307 9.840) 10.107 2.031 ( -0.000 3.169 0.727) 3.251 2.347 ( -0.000 3.430 5.437) 6.428 2.594 ( 0.000 -2.019 -0.668) 2.127 2.690 ( -0.000 3.522 6.568) 7.453 3.184 ( 0.000 -2.760 -3.051) 4.114 3.265 ( -0.000 3.207 0.899) 3.330 3.394 ( -0.000 2.418 1.312) 2.751 3.543 ( 0.000 -0.484 -0.953) 1.069 3.637 ( 0.000 -2.689 2.285) 3.529 3.731 ( 0.000 -4.256 -0.291) 4.266 3.786 ( -0.000 2.499 1.929) 3.157 3.902 ( 0.000 -2.923 2.331) 3.739 3.982 ( 0.000 -2.660 -1.038) 2.855 4.179 ( 0.000 -3.029 -4.865) 5.731 4.216 ( 0.000 0.254 -4.411) 4.418 4.751 ( -0.000 -5.858 9.598) 11.244 4.896 ( -0.000 -1.048 7.907) 7.976 4.970 ( -0.000 -0.875 6.898) 6.953 5.159 ( -0.000 3.459 1.516) 3.776 6.274 ( -0.000 2.068 2.878) 3.544 7.269 ( -0.000 -0.003 3.622) 3.622 7.361 ( -0.000 1.719 4.707) 5.011 8.355 ( 0.000 -9.543 2.789) 9.942 13.289 ( 0.000 -2.435 0.861) 2.583 13.622 ( -0.000 4.921 1.171) 5.058 14.003 ( 0.000 0.114 -1.239) 1.244 14.451 ( 0.000 -6.245 -3.234) 7.033 14.456 ( -0.000 4.507 -0.121) 4.509 15.271 ( -0.000 1.070 0.108) 1.075 15.407 ( -0.000 1.986 2.585) 3.260 15.818 ( -0.000 10.042 -7.345) 12.442 ======================= Grid point 17 (11/60) ======================= q-point: ( 0.37 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 10.177 6.941 0.987) 12.358 1.452 ( 2.615 -1.247 0.467) 2.934 1.818 ( -1.068 0.958 6.025) 6.193 1.895 ( -4.176 -2.090 7.107) 8.505 1.951 ( 1.934 1.890 4.094) 4.907 2.096 ( 2.651 0.590 0.744) 2.815 2.276 ( -8.993 3.390 5.732) 11.190 2.545 ( -1.260 -0.025 -0.206) 1.277 2.776 ( -9.389 9.095 -2.038) 13.230 3.204 ( 6.632 -0.596 -0.654) 6.690 3.304 ( 2.084 -2.896 0.148) 3.571 3.414 ( -2.390 2.992 -0.962) 3.948 3.546 ( 0.787 -3.992 8.404) 9.337 3.626 ( 0.202 4.176 1.560) 4.463 3.750 ( 2.240 1.942 -0.061) 2.965 3.811 ( -0.128 -1.536 1.746) 2.329 3.868 ( 1.446 0.315 1.431) 2.059 3.930 ( -0.677 -2.116 -2.087) 3.047 4.127 ( 2.037 -3.025 -3.577) 5.109 4.168 ( 0.032 -3.793 -3.300) 5.028 4.640 ( 1.091 -5.108 9.415) 10.766 4.868 ( -0.905 0.184 8.539) 8.589 4.928 ( -0.439 -2.181 8.156) 8.454 5.208 ( -1.084 2.470 2.225) 3.497 6.313 ( -1.045 2.263 2.597) 3.600 7.276 ( 0.368 0.213 4.341) 4.362 7.363 ( 0.858 -1.926 4.708) 5.158 8.217 ( -1.659 -1.515 4.577) 5.099 13.312 ( 0.125 3.176 1.855) 3.680 13.575 ( -5.394 0.071 -1.764) 5.676 14.133 ( 9.350 -2.258 0.275) 9.623 14.355 ( -0.516 -1.405 -2.513) 2.925 14.478 ( 1.444 -3.240 -0.359) 3.565 15.304 ( -3.158 4.707 -2.275) 6.108 15.477 ( 0.188 2.919 1.298) 3.201 15.923 ( -1.272 2.281 -9.255) 9.616 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.37 -0.03 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -6.386 6.386 9.756) 13.294 1.060 ( -10.504 10.504 5.085) 15.702 1.851 ( -0.579 0.579 11.232) 11.262 1.861 ( 0.806 -0.806 4.754) 4.889 1.934 ( -1.060 1.060 4.380) 4.630 2.031 ( -3.640 3.640 4.783) 7.026 2.171 ( 4.409 -4.409 7.027) 9.394 2.616 ( 1.343 -1.343 -0.978) 2.137 2.709 ( -2.101 2.101 6.510) 7.156 3.194 ( -2.277 2.277 0.180) 3.225 3.208 ( -1.298 1.298 -0.059) 1.836 3.441 ( 2.529 -2.529 -0.138) 3.579 3.499 ( 2.035 -2.035 0.039) 2.879 3.693 ( -0.667 0.667 2.172) 2.368 3.758 ( -0.283 0.283 -1.277) 1.339 3.819 ( 2.263 -2.263 -1.991) 3.769 3.928 ( 2.077 -2.077 1.342) 3.229 4.024 ( 1.381 -1.381 -1.303) 2.347 4.176 ( -1.799 1.799 -4.715) 5.358 4.227 ( 0.402 -0.402 -4.983) 5.015 4.845 ( 3.151 -3.151 10.483) 11.390 4.863 ( 1.449 -1.449 8.338) 8.586 5.011 ( 0.184 -0.184 5.550) 5.556 5.088 ( -2.327 2.327 2.787) 4.312 6.249 ( -0.676 0.676 2.761) 2.922 7.272 ( -0.105 0.105 4.078) 4.081 7.329 ( -2.240 2.240 3.732) 4.895 8.486 ( 8.912 -8.912 0.317) 12.608 13.391 ( 3.135 -3.135 2.587) 5.134 13.462 ( -0.181 0.181 -0.312) 0.404 14.069 ( -6.221 6.221 -2.095) 9.043 14.365 ( -4.383 4.383 0.588) 6.226 14.538 ( 5.056 -5.056 -3.730) 8.064 15.243 ( 1.643 -1.643 1.241) 2.635 15.441 ( -0.667 0.667 5.741) 5.818 15.631 ( -9.413 9.413 -6.235) 14.700 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -0.000 11.341 8.249) 14.024 0.625 ( -0.000 16.363 13.194) 21.020 0.938 ( -0.000 19.919 23.591) 30.875 1.508 ( -0.000 0.738 9.908) 9.936 1.515 ( -0.000 1.119 10.404) 10.464 1.950 ( -0.000 2.903 -0.112) 2.905 2.019 ( -0.000 3.530 3.769) 5.163 2.399 ( -0.000 2.476 2.020) 3.195 2.659 ( 0.000 -1.569 -0.380) 1.614 3.159 ( -0.000 3.203 0.335) 3.221 3.223 ( -0.000 5.219 -3.858) 6.490 3.464 ( 0.000 -4.460 -0.314) 4.471 3.559 ( 0.000 -0.777 0.469) 0.908 3.726 ( 0.000 -18.029 5.971) 18.992 3.749 ( 0.000 -5.273 -0.042) 5.273 3.802 ( 0.000 0.149 -2.943) 2.947 3.967 ( 0.000 -6.544 2.900) 7.157 3.997 ( -0.000 -0.508 2.792) 2.838 4.326 ( -0.000 6.757 -3.495) 7.608 4.379 ( 0.000 -1.675 -2.064) 2.658 4.553 ( -0.000 5.803 8.299) 10.127 4.562 ( -0.000 0.400 6.691) 6.703 4.660 ( -0.000 -2.322 3.227) 3.976 4.949 ( -0.000 5.947 -5.780) 8.292 6.260 ( 0.000 -1.167 -1.457) 1.867 7.114 ( -0.000 0.059 2.726) 2.727 7.136 ( -0.000 1.038 3.680) 3.824 8.299 ( 0.000 -23.876 21.890) 32.391 13.353 ( 0.000 -6.255 0.488) 6.274 13.488 ( -0.000 3.863 0.113) 3.865 14.037 ( -0.000 1.905 -0.974) 2.140 14.303 ( -0.000 8.453 0.212) 8.456 14.751 ( 0.000 -4.837 -3.954) 6.247 15.249 ( -0.000 -0.239 0.354) 0.427 15.253 ( -0.000 2.802 1.615) 3.234 15.989 ( -0.000 27.415 -25.464) 37.416 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.16 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 8.480 13.870 4.007) 16.743 0.929 ( 5.088 10.330 19.892) 22.985 1.411 ( -3.577 0.188 11.027) 11.594 1.484 ( 3.681 14.462 5.682) 15.969 1.676 ( 5.989 4.788 5.152) 9.238 1.880 ( -14.804 0.821 4.026) 15.364 2.059 ( 3.437 2.852 0.214) 4.471 2.605 ( -0.386 -2.172 -0.463) 2.254 2.639 ( 7.935 5.958 1.373) 10.017 3.248 ( 0.930 -0.559 0.466) 1.180 3.292 ( 3.632 -3.670 2.403) 5.695 3.332 ( 0.488 -10.645 4.477) 11.558 3.393 ( 0.939 -1.464 0.051) 1.740 3.523 ( -2.776 1.587 0.878) 3.316 3.657 ( -3.063 0.910 -0.151) 3.199 3.740 ( -9.858 1.564 3.142) 10.464 3.889 ( 4.686 -0.462 -1.432) 4.922 4.083 ( 4.278 -0.782 -2.506) 5.019 4.343 ( 1.557 -3.084 -2.549) 4.293 4.391 ( -0.375 -0.809 -3.961) 4.060 4.502 ( -1.933 -1.162 2.578) 3.426 4.612 ( 1.052 -3.211 3.017) 4.529 4.729 ( -0.020 0.291 4.260) 4.270 4.853 ( -6.004 0.372 6.343) 8.742 6.224 ( -0.332 -1.518 0.477) 1.625 7.109 ( -0.818 -0.739 5.924) 6.026 7.142 ( 0.532 0.271 2.353) 2.428 8.038 ( -1.521 -2.280 7.251) 7.751 13.229 ( -2.951 -2.267 1.214) 3.915 13.550 ( -0.402 4.862 -0.303) 4.888 14.168 ( 6.295 -1.915 -0.452) 6.595 14.460 ( 0.711 3.308 -0.104) 3.386 14.672 ( 5.334 -4.625 -4.762) 8.515 15.261 ( -1.025 4.091 -0.506) 4.248 15.342 ( -1.486 4.872 0.804) 5.156 16.245 ( -1.645 2.846 -9.932) 10.461 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.16 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -1.905 1.905 2.333) 3.564 1.177 ( -2.709 2.709 21.211) 21.554 1.293 ( -4.633 4.633 12.724) 14.312 1.527 ( 0.282 -0.282 1.858) 1.901 1.787 ( -6.762 6.762 2.314) 9.839 1.825 ( 0.421 -0.421 3.012) 3.070 2.132 ( 1.123 -1.123 0.058) 1.589 2.568 ( 0.697 -0.697 -0.740) 1.232 2.762 ( -4.982 4.982 -2.803) 7.583 3.106 ( 9.599 -9.599 13.195) 18.931 3.352 ( 5.105 -5.105 -0.019) 7.219 3.373 ( 2.760 -2.760 0.353) 3.919 3.408 ( -0.995 0.995 -0.256) 1.430 3.523 ( -2.995 2.995 0.845) 4.319 3.631 ( -6.806 6.806 1.710) 9.775 3.640 ( -1.930 1.930 1.176) 2.973 3.948 ( -0.546 0.546 0.366) 0.854 4.106 ( 1.878 -1.878 -5.345) 5.969 4.332 ( 3.157 -3.157 -2.758) 5.247 4.348 ( 2.298 -2.298 -4.078) 5.215 4.448 ( 1.405 -1.405 1.390) 2.425 4.553 ( 0.152 -0.152 7.527) 7.530 4.654 ( -1.001 1.001 0.354) 1.460 4.872 ( -1.848 1.848 9.029) 9.400 6.203 ( 0.637 -0.637 1.708) 1.931 7.087 ( -0.340 0.340 6.963) 6.979 7.154 ( 0.330 -0.330 1.163) 1.253 8.013 ( -0.350 0.350 3.312) 3.348 13.170 ( -2.407 2.407 1.726) 3.816 13.628 ( -0.256 0.256 -1.408) 1.454 14.154 ( 0.654 -0.654 0.536) 1.070 14.513 ( 1.533 -1.533 -0.019) 2.167 14.707 ( 9.295 -9.295 -4.966) 14.053 15.320 ( -3.082 3.082 -1.214) 4.525 15.373 ( -6.757 6.757 0.202) 9.557 16.227 ( -1.179 1.179 -5.300) 5.556 ======================= Grid point 27 (16/60) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 -13.805) 13.805 0.276 ( 0.000 0.000 -13.805) 13.805 0.764 ( 0.000 0.000 -35.656) 35.656 1.502 ( 0.000 0.000 -11.295) 11.295 1.502 ( 0.000 0.000 -11.295) 11.295 1.918 ( -0.000 -0.000 0.275) 0.275 1.979 ( 0.000 0.000 -3.205) 3.205 2.376 ( 0.000 0.000 -1.999) 1.999 2.675 ( -0.000 -0.000 0.416) 0.416 3.124 ( 0.000 0.000 -0.270) 0.270 3.124 ( 0.000 0.000 -0.270) 0.270 3.509 ( 0.000 0.000 -0.321) 0.321 3.571 ( 0.000 0.000 -0.733) 0.733 3.799 ( -0.000 -0.000 3.390) 3.390 3.799 ( -0.000 -0.000 3.390) 3.390 4.001 ( 0.000 0.000 -3.193) 3.193 4.001 ( 0.000 0.000 -3.193) 3.193 4.201 ( -0.000 -0.000 1.414) 1.414 4.203 ( -0.000 -0.000 5.756) 5.756 4.395 ( -0.000 -0.000 2.110) 2.110 4.452 ( 0.000 0.000 -13.031) 13.031 4.603 ( 0.000 0.000 -6.637) 6.637 4.685 ( 0.000 0.000 -2.943) 2.943 4.685 ( 0.000 0.000 -2.943) 2.943 6.272 ( -0.000 -0.000 2.081) 2.081 7.113 ( 0.000 0.000 -2.744) 2.744 7.113 ( 0.000 0.000 -2.744) 2.744 8.912 ( -0.000 -0.000 2.106) 2.106 13.439 ( 0.000 0.000 -0.443) 0.443 13.439 ( 0.000 0.000 -0.443) 0.443 13.996 ( -0.000 -0.000 1.175) 1.175 14.210 ( 0.000 0.000 -0.563) 0.563 14.829 ( -0.000 -0.000 1.575) 1.575 15.228 ( 0.000 0.000 -2.063) 2.063 15.256 ( 0.000 0.000 -0.533) 0.533 15.256 ( 0.000 0.000 -0.533) 0.533 ======================= Grid point 28 (17/60) ======================= q-point: (-0.06 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 10.521 10.521 -7.061) 16.469 0.739 ( 8.866 8.866 -17.925) 21.875 1.094 ( 15.875 15.875 -14.062) 26.490 1.463 ( -2.118 -2.118 -12.375) 12.733 1.583 ( 4.144 4.144 -7.222) 9.301 1.935 ( -5.232 -5.232 -3.338) 8.118 1.990 ( 3.292 3.292 0.040) 4.656 2.502 ( 7.532 7.532 -2.523) 10.947 2.645 ( -1.343 -1.343 0.366) 1.934 3.205 ( 2.465 2.465 0.059) 3.486 3.253 ( 2.981 2.981 4.059) 5.852 3.456 ( -1.579 -1.579 0.434) 2.275 3.510 ( -3.542 -3.542 0.159) 5.012 3.645 ( -6.786 -6.786 -3.978) 10.389 3.701 ( -5.490 -5.490 -4.015) 8.741 3.745 ( -7.088 -7.088 -5.039) 11.219 3.876 ( 2.335 2.335 2.595) 4.200 4.077 ( 1.829 1.829 0.930) 2.749 4.356 ( 2.546 2.546 4.278) 5.591 4.385 ( -0.396 -0.396 2.288) 2.355 4.539 ( -1.876 -1.876 -4.391) 5.131 4.592 ( 3.453 3.453 -4.970) 6.967 4.714 ( 2.118 2.118 -8.055) 8.594 4.895 ( -3.786 -3.786 2.662) 5.979 6.250 ( -0.941 -0.941 0.970) 1.647 7.126 ( -0.469 -0.469 -5.332) 5.373 7.130 ( 0.667 0.667 -2.120) 2.321 8.147 ( -8.849 -8.849 -16.140) 20.423 13.313 ( -4.575 -4.575 -1.102) 6.564 13.471 ( 1.700 1.700 0.169) 2.411 14.150 ( 5.212 5.212 1.394) 7.502 14.347 ( 4.986 4.986 -0.247) 7.055 14.732 ( -1.726 -1.726 4.898) 5.472 15.221 ( 0.318 0.318 -0.118) 0.465 15.292 ( 0.939 0.939 -1.725) 2.177 16.129 ( 8.668 8.668 19.075) 22.675 ======================= Grid point 29 (18/60) ======================= q-point: (-0.06 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 9.484 9.484 -3.909) 13.970 1.049 ( 6.834 6.834 -21.205) 23.304 1.319 ( -4.685 -4.685 -14.749) 16.169 1.622 ( -7.894 -7.894 -3.667) 11.751 1.640 ( 7.845 7.845 -1.094) 11.149 1.784 ( 3.985 3.985 -3.474) 6.620 2.122 ( 2.115 2.115 -0.087) 2.992 2.587 ( -1.094 -1.094 0.722) 1.708 2.711 ( 0.534 0.534 1.712) 1.871 3.272 ( -3.196 -3.196 -7.840) 9.049 3.347 ( 2.761 2.761 -5.269) 6.559 3.365 ( 2.410 2.410 0.792) 3.499 3.439 ( 0.847 0.847 1.441) 1.874 3.467 ( -0.338 -0.338 -2.037) 2.092 3.562 ( -2.482 -2.482 -1.230) 3.720 3.636 ( -1.315 -1.315 -1.226) 2.228 3.939 ( 0.460 0.460 0.287) 0.711 4.126 ( 0.194 0.194 5.086) 5.094 4.371 ( -0.195 -0.195 2.617) 2.632 4.377 ( -0.551 -0.551 4.904) 4.965 4.470 ( -0.760 -0.760 -2.502) 2.723 4.624 ( -6.004 -6.004 -5.812) 10.290 4.637 ( -0.081 -0.081 -0.684) 0.693 4.830 ( 1.990 1.990 -9.696) 10.096 6.215 ( -0.542 -0.542 -0.925) 1.201 7.091 ( -0.715 -0.715 -7.394) 7.463 7.154 ( 0.370 0.370 -1.141) 1.256 8.015 ( -0.581 -0.581 -4.430) 4.505 13.166 ( -2.011 -2.011 -1.769) 3.349 13.590 ( 3.084 3.084 1.099) 4.498 14.190 ( -2.318 -2.318 -0.014) 3.278 14.507 ( 2.203 2.203 -0.040) 3.115 14.788 ( 3.048 3.048 6.341) 7.667 15.260 ( 1.356 1.356 0.198) 1.928 15.304 ( -0.483 -0.483 -0.911) 1.139 16.221 ( -0.502 -0.502 6.557) 6.596 ======================= Grid point 32 (19/60) ======================= q-point: (-0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 -0.569 -9.527) 9.544 0.999 ( 0.000 -15.851 -8.570) 18.019 1.848 ( 0.000 -2.138 -12.357) 12.540 1.874 ( -0.000 4.082 -4.868) 6.353 1.937 ( 0.000 1.052 -8.151) 8.219 1.955 ( 0.000 -3.354 -1.118) 3.536 2.255 ( 0.000 -5.265 -5.985) 7.971 2.630 ( -0.000 1.318 0.993) 1.650 2.656 ( 0.000 -0.866 -9.799) 9.837 3.181 ( 0.000 -2.474 -0.026) 2.474 3.187 ( 0.000 -3.493 -0.889) 3.604 3.452 ( -0.000 6.587 0.079) 6.588 3.583 ( -0.000 3.038 -0.208) 3.045 3.661 ( -0.000 0.899 1.281) 1.565 3.730 ( 0.000 -2.964 -0.588) 3.022 3.860 ( -0.000 6.518 3.248) 7.282 3.957 ( -0.000 2.701 0.252) 2.713 4.030 ( -0.000 1.736 1.021) 2.014 4.156 ( 0.000 -5.223 4.689) 7.020 4.226 ( -0.000 1.518 5.082) 5.304 4.861 ( 0.000 4.554 -9.669) 10.687 4.916 ( 0.000 0.811 -7.118) 7.164 4.980 ( 0.000 0.415 -7.786) 7.797 5.076 ( 0.000 -4.624 -2.923) 5.470 6.243 ( 0.000 -0.994 -2.968) 3.130 7.269 ( 0.000 0.024 -3.662) 3.662 7.305 ( 0.000 -3.005 -3.889) 4.915 8.592 ( -0.000 11.795 2.214) 12.001 13.387 ( -0.000 6.328 -1.113) 6.425 13.521 ( 0.000 -4.117 -1.450) 4.364 13.968 ( 0.000 -3.338 2.194) 3.995 14.322 ( 0.000 -6.582 -0.703) 6.620 14.601 ( -0.000 7.833 3.261) 8.485 15.287 ( -0.000 1.638 -1.710) 2.367 15.379 ( 0.000 -1.202 -3.736) 3.925 15.545 ( 0.000 -14.922 1.536) 15.001 ======================= Grid point 34 (20/60) ======================= q-point: (-0.27 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 4.923 13.229 -5.414) 15.118 1.344 ( 11.771 4.269 -3.778) 13.079 1.841 ( -1.898 2.143 -5.180) 5.918 1.887 ( 3.019 -1.117 -6.472) 7.229 1.928 ( -0.989 0.387 -8.034) 8.104 2.065 ( 1.733 1.223 -1.306) 2.492 2.193 ( 4.318 -10.218 -7.443) 13.359 2.573 ( -2.623 -1.539 0.973) 3.193 2.703 ( -0.699 -3.505 -0.864) 3.677 3.211 ( -0.022 4.360 1.066) 4.489 3.288 ( 4.460 2.031 -0.556) 4.933 3.384 ( -1.169 -0.041 0.104) 1.174 3.528 ( 3.260 -0.463 -1.616) 3.667 3.665 ( -5.043 -0.193 -2.127) 5.477 3.720 ( 0.495 -0.297 -1.805) 1.895 3.821 ( 0.525 3.138 0.856) 3.294 3.887 ( -1.840 -1.282 -3.480) 4.139 3.979 ( -2.594 -0.647 1.929) 3.297 4.183 ( -1.929 0.410 4.534) 4.945 4.214 ( -0.692 -0.191 4.370) 4.428 4.747 ( -5.307 -0.440 -10.097) 11.416 4.863 ( 0.360 -2.517 -8.439) 8.814 4.976 ( -2.370 -0.180 -6.661) 7.072 5.151 ( 3.129 -0.307 -1.937) 3.693 6.272 ( 1.585 -0.099 -2.460) 2.928 7.273 ( 0.053 0.235 -4.247) 4.254 7.372 ( 1.213 1.033 -4.385) 4.666 8.305 ( -7.309 -4.260 -3.243) 9.061 13.306 ( -2.577 0.758 -2.085) 3.400 13.531 ( 3.886 -4.736 0.461) 6.144 14.140 ( 1.072 8.354 0.677) 8.449 14.423 ( -3.985 -0.630 3.330) 5.231 14.479 ( 3.089 1.288 1.260) 3.576 15.237 ( 1.346 -1.923 0.293) 2.365 15.438 ( 0.483 1.107 -4.047) 4.223 15.825 ( 7.687 1.087 8.408) 11.444 ======================= Grid point 35 (21/60) ======================= q-point: (-0.27 -0.07 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -2.411 2.411 -5.268) 6.275 1.550 ( -5.081 5.081 1.737) 7.393 1.807 ( -0.557 0.557 -8.560) 8.596 1.812 ( 2.178 -2.178 -8.975) 9.489 1.986 ( -0.554 0.554 -4.024) 4.100 2.096 ( 7.061 -7.061 -8.242) 12.947 2.140 ( -0.492 0.492 -0.452) 0.830 2.524 ( 0.676 -0.676 1.007) 1.388 2.564 ( 7.451 -7.451 6.442) 12.351 3.339 ( -4.114 4.114 0.428) 5.834 3.350 ( -2.355 2.355 -0.284) 3.342 3.386 ( 0.929 -0.929 0.646) 1.464 3.565 ( -1.129 1.129 -3.500) 3.847 3.588 ( 2.873 -2.873 -2.048) 4.550 3.750 ( 1.232 -1.232 -3.780) 4.162 3.831 ( -1.135 1.135 -5.264) 5.504 3.907 ( -0.360 0.360 1.766) 1.838 3.915 ( -0.822 0.822 3.013) 3.230 4.168 ( -0.856 0.856 3.835) 4.022 4.184 ( -2.116 2.116 3.880) 4.900 4.676 ( -2.341 2.341 -10.520) 11.029 4.840 ( 1.529 -1.529 -8.514) 8.784 4.929 ( -0.679 0.679 -8.361) 8.416 5.183 ( 1.288 -1.288 -2.288) 2.925 6.290 ( 1.051 -1.051 -1.853) 2.375 7.277 ( 0.171 -0.171 -4.919) 4.925 7.388 ( -1.136 1.136 -4.628) 4.898 8.190 ( 0.343 -0.343 -4.011) 4.040 13.290 ( 1.417 -1.417 -3.783) 4.281 13.528 ( 0.402 -0.402 3.334) 3.382 14.201 ( 0.595 -0.595 -1.884) 2.063 14.429 ( -4.955 4.955 6.691) 9.689 14.513 ( -1.726 1.726 -0.010) 2.441 15.247 ( 2.219 -2.219 1.873) 3.654 15.448 ( 2.190 -2.190 -3.871) 4.958 15.899 ( 1.199 -1.199 9.350) 9.502 ======================= Grid point 38 (22/60) ======================= q-point: ( 0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.000 5.169 -2.182) 5.611 1.438 ( 0.000 -4.125 -0.870) 4.216 1.870 ( -0.000 2.379 0.713) 2.483 1.999 ( -0.000 0.206 1.420) 1.435 2.049 ( -0.000 -0.747 3.083) 3.172 2.058 ( 0.000 -1.665 -0.201) 1.677 2.443 ( 0.000 -0.784 0.879) 1.178 2.568 ( -0.000 0.333 0.471) 0.577 2.885 ( -0.000 8.269 -1.131) 8.346 3.097 ( -0.000 0.879 -0.414) 0.971 3.286 ( 0.000 -2.567 0.079) 2.568 3.463 ( -0.000 1.336 -1.522) 2.026 3.536 ( -0.000 2.276 -1.206) 2.576 3.639 ( 0.000 -2.210 1.125) 2.480 3.704 ( -0.000 3.325 -0.131) 3.328 3.883 ( -0.000 0.371 -0.168) 0.408 3.913 ( 0.000 -3.267 4.217) 5.335 3.937 ( -0.000 0.026 1.724) 1.724 4.042 ( 0.000 -1.302 -1.422) 1.928 4.119 ( 0.000 -2.841 -1.244) 3.101 4.855 ( -0.000 -5.429 12.197) 13.351 5.008 ( -0.000 -0.187 3.639) 3.644 5.051 ( -0.000 -1.134 2.725) 2.951 5.184 ( -0.000 4.234 -5.200) 6.706 6.365 ( -0.000 1.728 0.539) 1.810 7.322 ( -0.000 0.027 1.433) 1.433 7.432 ( 0.000 -2.376 2.019) 3.118 8.320 ( -0.000 0.793 3.369) 3.461 13.309 ( -0.000 3.348 0.018) 3.348 13.668 ( 0.000 -1.954 -0.927) 2.163 13.971 ( 0.000 -2.119 0.160) 2.125 14.373 ( -0.000 2.583 0.649) 2.663 14.457 ( 0.000 -3.767 -0.173) 3.771 15.308 ( -0.000 3.718 -1.748) 4.109 15.464 ( -0.000 0.211 0.472) 0.517 15.783 ( 0.000 0.054 -5.978) 5.979 ======================= Grid point 39 (23/60) ======================= q-point: (-0.48 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 2.692 -2.692 -2.626) 4.625 1.263 ( 4.066 -4.066 -5.977) 8.294 1.942 ( -2.953 2.953 1.045) 4.304 1.963 ( 1.826 -1.826 0.725) 2.683 1.983 ( 0.075 -0.075 2.572) 2.574 2.123 ( 1.874 -1.874 1.393) 2.994 2.364 ( -2.476 2.476 -1.281) 3.729 2.572 ( -0.966 0.966 1.119) 1.765 2.954 ( -10.865 10.865 -4.613) 16.043 3.197 ( 2.281 -2.281 0.421) 3.253 3.203 ( 2.931 -2.931 -0.091) 4.146 3.456 ( -3.259 3.259 -0.976) 4.711 3.566 ( 0.870 -0.870 -2.561) 2.841 3.739 ( -2.009 2.009 1.419) 3.176 3.759 ( 1.824 -1.824 2.577) 3.646 3.769 ( 1.335 -1.335 -1.603) 2.477 3.884 ( 1.890 -1.890 0.399) 2.703 3.946 ( -1.995 1.995 3.692) 4.647 4.045 ( 2.157 -2.157 0.360) 3.072 4.071 ( 1.699 -1.699 0.685) 2.499 4.788 ( 3.058 -3.058 13.229) 13.918 5.001 ( -0.196 0.196 3.514) 3.525 5.034 ( 0.831 -0.831 4.234) 4.394 5.237 ( -2.524 2.524 -4.221) 5.527 6.383 ( -1.681 1.681 -0.777) 2.501 7.353 ( 1.036 -1.036 2.701) 3.072 7.364 ( 1.721 -1.721 0.607) 2.509 8.339 ( -2.626 2.626 5.853) 6.932 13.435 ( -2.871 2.871 1.111) 4.209 13.507 ( -1.742 1.742 -3.006) 3.886 14.015 ( 8.170 -8.170 0.390) 11.561 14.390 ( 3.460 -3.460 -0.620) 4.932 14.415 ( -4.582 4.582 2.373) 6.901 15.334 ( -3.764 3.764 -3.176) 6.199 15.509 ( 2.183 -2.183 0.330) 3.104 15.751 ( -0.107 0.107 -9.222) 9.223 ======================= Grid point 41 (24/60) ======================= q-point: ( 0.52 -0.08 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.399 14.928 3.264) 15.286 1.406 ( -9.551 1.206 2.451) 9.934 1.900 ( 0.725 3.176 1.196) 3.471 1.986 ( -0.966 -0.954 2.944) 3.241 2.021 ( -1.235 -0.019 1.362) 1.839 2.099 ( 1.801 2.071 1.623) 3.188 2.308 ( -2.691 -9.332 3.771) 10.418 2.555 ( 2.401 -2.078 -0.754) 3.264 2.714 ( 4.742 -10.537 0.481) 11.565 3.198 ( 0.102 6.940 -0.292) 6.947 3.300 ( -4.079 1.699 0.486) 4.445 3.384 ( 1.803 -1.181 0.211) 2.165 3.566 ( -3.664 0.954 2.096) 4.327 3.688 ( 3.589 -1.762 0.077) 3.999 3.723 ( 0.871 5.306 -0.710) 5.424 3.838 ( -3.149 -0.224 2.222) 3.860 3.930 ( -0.026 -0.974 0.437) 1.068 3.947 ( 2.764 -1.703 -1.354) 3.517 4.098 ( 1.220 1.469 -3.410) 3.908 4.139 ( -0.614 -0.174 -2.684) 2.758 4.962 ( 3.532 -0.040 8.719) 9.407 5.003 ( 0.855 -1.212 5.359) 5.560 5.065 ( -0.001 0.688 -0.562) 0.888 5.103 ( -2.402 -0.716 -3.754) 4.514 6.326 ( -0.348 -1.126 2.278) 2.565 7.347 ( -0.018 1.922 2.443) 3.108 7.427 ( -1.849 -0.253 1.062) 2.147 8.331 ( 4.418 -3.252 -0.509) 5.509 13.339 ( 2.953 2.998 1.002) 4.326 13.527 ( -2.995 -7.459 0.193) 8.040 14.131 ( -2.488 9.861 -0.170) 10.171 14.360 ( 4.349 -3.115 -2.411) 5.868 14.471 ( -3.593 1.524 -0.017) 3.903 15.240 ( 0.683 -2.508 0.618) 2.672 15.523 ( 1.378 4.254 3.304) 5.560 15.698 ( -5.196 -2.199 -3.056) 6.417 ======================= Grid point 43 (25/60) ======================= q-point: ( 0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.000 11.687 4.312) 12.457 1.163 ( -0.000 12.485 9.394) 15.625 1.675 ( -0.000 9.167 15.718) 18.196 1.701 ( -0.000 0.443 7.187) 7.201 1.742 ( -0.000 2.625 8.542) 8.936 2.020 ( -0.000 3.105 0.368) 3.127 2.219 ( -0.000 4.236 6.648) 7.883 2.562 ( -0.000 5.835 5.671) 8.137 2.606 ( 0.000 -2.449 -0.511) 2.502 3.240 ( 0.000 -0.549 -2.294) 2.358 3.248 ( -0.000 3.511 0.730) 3.586 3.375 ( -0.000 0.463 0.584) 0.745 3.523 ( 0.000 -14.633 9.008) 17.183 3.557 ( -0.000 0.510 -0.318) 0.601 3.714 ( -0.000 -0.539 0.767) 0.938 3.771 ( -0.000 0.893 -0.491) 1.019 3.895 ( 0.000 -1.974 -1.107) 2.263 3.996 ( 0.000 -2.322 -0.090) 2.324 4.268 ( 0.000 -3.271 -3.761) 4.984 4.308 ( 0.000 -0.212 -4.583) 4.588 4.603 ( -0.000 -4.021 5.278) 6.635 4.726 ( -0.000 -2.153 8.083) 8.365 4.827 ( -0.000 0.170 6.344) 6.346 5.053 ( -0.000 2.946 7.427) 7.990 6.238 ( -0.000 0.684 0.839) 1.082 7.187 ( -0.000 0.051 4.103) 4.104 7.253 ( -0.000 0.527 5.712) 5.736 8.246 ( 0.000 -10.292 7.964) 13.013 13.271 ( 0.000 -2.271 0.863) 2.429 13.600 ( -0.000 5.375 0.920) 5.453 14.028 ( 0.000 -0.452 -1.192) 1.275 14.459 ( -0.000 4.783 -0.215) 4.787 14.530 ( 0.000 -6.982 -4.415) 8.261 15.274 ( -0.000 3.064 -0.331) 3.082 15.365 ( -0.000 4.402 1.435) 4.630 16.012 ( -0.000 10.881 -11.672) 15.957 ======================= Grid point 44 (26/60) ======================= q-point: ( 0.31 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 6.087 10.409 1.619) 12.166 1.405 ( 5.654 5.647 5.437) 9.665 1.634 ( -4.514 0.291 11.922) 12.752 1.728 ( -5.927 -1.951 8.415) 10.476 1.857 ( 3.346 2.688 4.963) 6.562 2.081 ( 0.110 1.571 1.131) 1.939 2.134 ( -9.777 5.114 6.868) 12.997 2.551 ( -0.375 -1.354 -0.373) 1.453 2.807 ( -2.706 10.401 -0.958) 10.790 3.223 ( 4.573 -2.287 -0.855) 5.184 3.266 ( 3.832 -9.379 14.830) 17.960 3.308 ( 3.708 -3.492 1.842) 5.416 3.430 ( -2.244 3.530 -0.592) 4.224 3.599 ( -1.353 4.308 1.182) 4.668 3.713 ( -1.623 2.431 1.998) 3.540 3.809 ( -5.108 1.064 0.577) 5.249 3.872 ( 5.745 1.599 -1.658) 6.189 3.989 ( 1.061 -1.995 -3.426) 4.104 4.202 ( 1.913 -4.029 -3.601) 5.733 4.244 ( 0.169 -4.851 -4.055) 6.325 4.505 ( -0.223 -4.449 4.329) 6.212 4.693 ( 0.829 -0.517 8.163) 8.221 4.760 ( -1.806 -3.547 7.111) 8.149 5.092 ( -1.206 2.453 8.537) 8.964 6.252 ( -0.301 0.791 3.200) 3.310 7.193 ( 0.271 0.113 3.635) 3.647 7.241 ( 0.291 -1.418 6.921) 7.070 8.116 ( -1.121 -1.444 5.129) 5.445 13.273 ( -2.099 3.344 1.881) 4.373 13.609 ( -3.179 1.560 -1.505) 3.847 14.123 ( 6.904 -2.476 0.582) 7.358 14.420 ( 3.086 -3.456 -3.273) 5.672 14.492 ( 1.961 -4.417 -1.259) 4.994 15.350 ( -3.280 6.254 -2.198) 7.396 15.467 ( -1.731 5.733 -0.253) 5.993 16.112 ( -1.487 1.865 -8.973) 9.285 ======================= Grid point 47 (27/60) ======================= q-point: ( 0.31 -0.09 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -8.079 8.079 10.047) 15.214 0.947 ( -13.385 13.385 6.332) 19.960 1.515 ( -4.741 4.741 21.502) 22.523 1.737 ( 0.872 -0.872 13.151) 13.208 1.739 ( -1.301 1.301 7.255) 7.485 1.992 ( -3.635 3.635 0.376) 5.155 2.033 ( 5.131 -5.131 6.155) 9.515 2.585 ( -6.208 6.208 5.452) 10.335 2.634 ( 1.342 -1.342 -0.718) 2.029 3.201 ( -2.860 2.860 -1.196) 4.217 3.207 ( -1.996 1.996 0.136) 2.826 3.447 ( 2.040 -2.040 -0.394) 2.912 3.505 ( 3.471 -3.471 -0.402) 4.926 3.665 ( 0.628 -0.628 0.638) 1.094 3.791 ( 3.145 -3.145 -1.146) 4.593 3.841 ( 1.350 -1.350 -0.356) 1.943 3.849 ( 5.818 -5.818 6.698) 10.609 4.051 ( 0.112 -0.112 -1.410) 1.419 4.270 ( -1.803 1.803 -4.417) 5.100 4.319 ( 0.461 -0.461 -4.040) 4.092 4.658 ( 2.799 -2.799 7.534) 8.511 4.699 ( 0.605 -0.605 6.814) 6.867 4.907 ( 0.632 -0.632 3.748) 3.854 4.932 ( -3.553 3.553 11.186) 12.263 6.230 ( -0.192 0.192 -0.532) 0.598 7.190 ( -0.143 0.143 3.745) 3.751 7.235 ( -1.468 1.468 5.251) 5.647 8.406 ( 12.149 -12.149 8.217) 19.045 13.344 ( 3.959 -3.959 2.000) 5.946 13.467 ( -1.185 1.185 -0.210) 1.689 14.113 ( -5.749 5.749 -2.161) 8.413 14.354 ( -4.749 4.749 0.453) 6.731 14.626 ( 3.427 -3.427 -5.014) 6.974 15.226 ( 0.566 -0.566 0.480) 0.933 15.346 ( -0.914 0.914 3.653) 3.875 15.808 ( -12.286 12.286 -11.869) 21.042 ======================= Grid point 48 (28/60) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -0.000 14.458 -0.000) 14.458 0.309 ( -0.000 16.251 -0.000) 16.251 0.734 ( -0.000 34.624 -0.000) 34.624 1.393 ( -0.000 1.967 -0.000) 1.967 1.394 ( -0.000 1.998 -0.000) 1.998 1.952 ( -0.000 2.766 -0.000) 2.766 1.980 ( -0.000 3.156 -0.000) 3.156 2.386 ( -0.000 2.287 -0.000) 2.287 2.663 ( 0.000 -1.604 0.000) 1.604 3.155 ( -0.000 3.145 -0.000) 3.145 3.312 ( -0.000 0.868 -0.000) 0.868 3.468 ( 0.000 -3.929 0.000) 3.929 3.554 ( 0.000 -0.573 0.000) 0.573 3.605 ( 0.000 -18.131 0.000) 18.131 3.782 ( 0.000 -5.192 0.000) 5.192 3.844 ( 0.000 -0.457 0.000) 0.457 3.889 ( 0.000 -0.370 0.000) 0.370 3.955 ( -0.000 0.108 -0.000) 0.108 4.400 ( 0.000 -1.752 0.000) 1.752 4.405 ( -0.000 5.307 -0.000) 5.307 4.405 ( -0.000 12.838 -0.000) 12.838 4.509 ( 0.000 -1.350 0.000) 1.350 4.630 ( 0.000 -2.583 0.000) 2.583 5.085 ( 0.000 -5.322 0.000) 5.322 6.276 ( 0.000 -1.885 0.000) 1.885 7.080 ( 0.000 -0.328 0.000) 0.328 7.085 ( -0.000 0.076 -0.000) 0.076 7.916 ( -0.000 1.350 -0.000) 1.350 13.347 ( 0.000 -6.297 0.000) 6.297 13.489 ( -0.000 3.422 -0.000) 3.422 14.047 ( -0.000 1.719 -0.000) 1.719 14.301 ( -0.000 8.767 -0.000) 8.767 14.799 ( 0.000 -4.688 0.000) 4.688 15.237 ( -0.000 3.252 -0.000) 3.252 15.246 ( 0.000 -0.046 0.000) 0.046 16.434 ( 0.000 -0.498 0.000) 0.498 ======================= Grid point 49 (29/60) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 4.536 13.226 -0.000) 13.982 0.770 ( 8.104 16.317 -0.000) 18.218 1.283 ( -7.471 -0.841 -0.000) 7.518 1.435 ( 7.491 18.437 -0.000) 19.900 1.616 ( 7.628 5.549 0.000) 9.433 1.841 ( -14.717 0.309 -0.000) 14.720 2.057 ( 3.476 2.771 0.000) 4.445 2.610 ( -0.589 -2.286 0.000) 2.361 2.625 ( 9.330 6.810 0.000) 11.551 3.196 ( 0.445 -20.101 0.000) 20.106 3.260 ( 1.344 2.531 -0.000) 2.865 3.332 ( 2.210 -0.575 0.000) 2.284 3.394 ( 0.976 -1.589 0.000) 1.865 3.516 ( -3.087 2.062 -0.000) 3.712 3.670 ( -2.652 0.421 -0.000) 2.685 3.694 ( -11.059 3.271 -0.000) 11.532 3.905 ( 4.175 -1.217 0.000) 4.349 4.112 ( 6.485 -0.324 0.000) 6.493 4.370 ( 2.043 -3.277 0.000) 3.861 4.431 ( 0.034 -2.660 0.000) 2.661 4.491 ( -2.362 1.195 -0.000) 2.647 4.582 ( 1.602 -5.479 0.000) 5.709 4.659 ( 1.747 7.964 -0.000) 8.153 4.803 ( -10.322 -6.157 -0.000) 12.018 6.218 ( -0.407 -2.534 0.000) 2.566 7.036 ( -1.967 -0.331 -0.000) 1.995 7.121 ( 1.549 0.349 0.000) 1.588 7.955 ( 0.419 1.546 -0.000) 1.602 13.216 ( -3.431 -2.261 -0.000) 4.109 13.553 ( 0.158 4.972 -0.000) 4.974 14.173 ( 6.054 -2.341 0.000) 6.491 14.461 ( 0.606 3.526 -0.000) 3.578 14.724 ( 6.308 -5.501 0.000) 8.370 15.267 ( -0.960 4.490 -0.000) 4.592 15.335 ( -1.777 5.721 -0.000) 5.991 16.360 ( -4.072 -1.431 -0.000) 4.317 ======================= Grid point 50 (30/60) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -4.497 4.497 -0.000) 6.360 1.116 ( -2.861 2.861 -0.000) 4.047 1.139 ( -5.218 5.218 -0.000) 7.380 1.506 ( -1.387 1.387 -0.000) 1.962 1.768 ( -5.356 5.356 -0.000) 7.574 1.792 ( 0.538 -0.538 0.000) 0.762 2.132 ( 1.150 -1.150 0.000) 1.626 2.576 ( 0.894 -0.894 0.000) 1.264 2.793 ( -5.057 5.057 -0.000) 7.151 2.952 ( 10.292 -10.292 0.000) 14.556 3.352 ( 5.081 -5.081 0.000) 7.186 3.372 ( 2.166 -2.166 0.000) 3.063 3.411 ( -1.087 1.087 -0.000) 1.537 3.514 ( -2.570 2.570 -0.000) 3.634 3.615 ( -6.612 6.612 -0.000) 9.351 3.629 ( -2.163 2.163 -0.000) 3.059 3.942 ( -0.661 0.661 -0.000) 0.935 4.176 ( 2.739 -2.739 0.000) 3.874 4.363 ( 3.333 -3.333 0.000) 4.714 4.386 ( 3.443 -3.443 0.000) 4.870 4.438 ( 1.629 -1.629 0.000) 2.304 4.478 ( -1.331 1.331 -0.000) 1.883 4.654 ( -1.084 1.084 -0.000) 1.533 4.762 ( -2.268 2.268 -0.000) 3.207 6.184 ( 1.117 -1.117 0.000) 1.580 7.010 ( -0.930 0.930 -0.000) 1.315 7.143 ( 0.528 -0.528 0.000) 0.746 7.978 ( -0.509 0.509 -0.000) 0.719 13.153 ( -2.535 2.535 -0.000) 3.585 13.643 ( -0.255 0.255 -0.000) 0.361 14.149 ( 0.874 -0.874 0.000) 1.236 14.514 ( 1.505 -1.505 0.000) 2.129 14.760 ( 10.261 -10.261 0.000) 14.511 15.333 ( -3.194 3.194 -0.000) 4.517 15.373 ( -7.604 7.604 -0.000) 10.754 16.283 ( -1.121 1.121 -0.000) 1.586 ======================= Grid point 54 (31/60) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 0.000 -13.226) 13.226 0.552 ( 0.000 0.000 -13.226) 13.226 1.404 ( 0.000 0.000 -26.804) 26.804 1.753 ( 0.000 0.000 -11.986) 11.986 1.753 ( 0.000 0.000 -11.986) 11.986 1.910 ( -0.000 -0.000 0.442) 0.442 2.067 ( 0.000 0.000 -5.234) 5.234 2.462 ( 0.000 0.000 -6.710) 6.710 2.663 ( -0.000 -0.000 0.787) 0.787 3.133 ( 0.000 0.000 -0.643) 0.643 3.133 ( 0.000 0.000 -0.643) 0.643 3.519 ( 0.000 0.000 -0.691) 0.691 3.594 ( 0.000 0.000 -1.626) 1.626 3.731 ( -0.000 -0.000 3.121) 3.121 3.731 ( -0.000 -0.000 3.121) 3.121 4.048 ( 0.000 0.000 -1.119) 1.119 4.048 ( 0.000 0.000 -1.119) 1.119 4.071 ( -0.000 -0.000 6.905) 6.905 4.138 ( -0.000 -0.000 4.589) 4.589 4.334 ( -0.000 -0.000 3.901) 3.901 4.770 ( 0.000 0.000 -9.596) 9.596 4.774 ( 0.000 0.000 -16.182) 16.182 4.782 ( 0.000 0.000 -6.502) 6.502 4.782 ( 0.000 0.000 -6.502) 6.502 6.227 ( -0.000 -0.000 1.803) 1.803 7.186 ( 0.000 0.000 -4.186) 4.186 7.186 ( 0.000 0.000 -4.186) 4.186 8.847 ( -0.000 -0.000 4.378) 4.378 13.453 ( 0.000 0.000 -0.907) 0.907 13.453 ( 0.000 0.000 -0.907) 0.907 13.961 ( -0.000 -0.000 2.172) 2.172 14.226 ( 0.000 0.000 -1.021) 1.021 14.782 ( -0.000 -0.000 2.961) 2.961 15.274 ( 0.000 0.000 -1.237) 1.237 15.274 ( 0.000 0.000 -1.237) 1.237 15.291 ( 0.000 0.000 -4.240) 4.240 ======================= Grid point 56 (32/60) ======================= q-point: (-0.11 -0.11 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 8.279 8.279 -6.770) 13.524 1.407 ( 8.420 8.420 -11.159) 16.320 1.635 ( -2.520 -2.520 -11.251) 11.802 1.733 ( -6.967 -6.967 -7.023) 12.099 1.735 ( 2.822 2.822 -12.243) 12.877 1.868 ( 3.002 3.002 -4.419) 6.127 2.126 ( 1.875 1.875 -0.272) 2.665 2.566 ( -1.530 -1.530 1.280) 2.514 2.655 ( -2.569 -2.569 3.770) 5.236 3.321 ( 3.569 3.569 -0.795) 5.109 3.346 ( 3.592 3.592 0.853) 5.151 3.411 ( 0.272 0.272 1.282) 1.338 3.483 ( 1.017 1.017 -2.911) 3.247 3.588 ( -3.484 -3.484 -1.355) 5.110 3.625 ( -1.142 -1.142 -10.706) 10.827 3.687 ( -1.736 -1.736 -5.483) 6.007 3.922 ( 1.669 1.669 1.458) 2.774 4.025 ( -1.106 -1.106 4.461) 4.727 4.276 ( -0.589 -0.589 4.900) 4.970 4.301 ( -0.367 -0.367 4.143) 4.176 4.548 ( -2.006 -2.006 -6.037) 6.670 4.684 ( -0.371 -0.371 -4.571) 4.601 4.781 ( -3.082 -3.082 -8.883) 9.895 5.034 ( 1.302 1.302 -9.243) 9.425 6.240 ( 0.204 0.204 -1.506) 1.534 7.194 ( 0.033 0.033 -2.978) 2.978 7.260 ( -0.060 -0.060 -8.249) 8.249 8.122 ( -2.612 -2.612 -5.583) 6.694 13.217 ( -1.757 -1.757 -3.163) 4.023 13.558 ( 2.371 2.371 2.060) 3.935 14.193 ( -1.646 -1.646 -0.297) 2.347 14.508 ( 2.124 2.124 -0.088) 3.006 14.629 ( 2.551 2.551 8.647) 9.370 15.244 ( 1.088 1.088 1.200) 1.951 15.346 ( -0.719 -0.719 -3.204) 3.361 16.055 ( 1.661 1.661 9.286) 9.579 ======================= Grid point 59 (33/60) ======================= q-point: (-0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.000 2.907 -7.775) 8.301 1.159 ( 0.000 -12.076 -7.161) 14.040 1.918 ( -0.000 0.560 -0.572) 0.801 1.990 ( 0.000 0.875 -2.960) 3.086 1.999 ( 0.000 0.876 -2.315) 2.475 2.056 ( 0.000 -0.328 -2.810) 2.829 2.354 ( 0.000 -4.613 -3.682) 5.902 2.608 ( -0.000 1.093 1.193) 1.618 2.867 ( 0.000 2.826 -10.655) 11.023 3.176 ( -0.000 -0.107 0.678) 0.687 3.201 ( 0.000 -3.809 -0.455) 3.836 3.459 ( -0.000 5.871 -0.965) 5.950 3.586 ( -0.000 3.924 -0.436) 3.948 3.642 ( -0.000 0.183 0.797) 0.818 3.771 ( 0.000 -3.759 -3.112) 4.880 3.801 ( -0.000 4.272 2.057) 4.741 3.920 ( 0.000 -2.944 3.763) 4.778 4.004 ( -0.000 1.722 1.379) 2.206 4.074 ( 0.000 -3.971 2.905) 4.920 4.118 ( -0.000 1.216 5.410) 5.545 4.986 ( -0.000 -1.748 5.224) 5.509 5.021 ( 0.000 0.324 -2.562) 2.582 5.033 ( 0.000 -0.533 -1.068) 1.194 5.143 ( 0.000 3.040 -7.201) 7.816 6.334 ( 0.000 0.041 -4.956) 4.956 7.323 ( 0.000 0.043 -1.444) 1.445 7.363 ( 0.000 -3.434 -1.598) 3.788 8.505 ( -0.000 6.521 5.919) 8.807 13.410 ( -0.000 6.856 -1.103) 6.944 13.555 ( 0.000 -4.052 -1.911) 4.480 13.924 ( 0.000 -4.612 2.127) 5.079 14.337 ( 0.000 -5.551 -0.838) 5.614 14.535 ( -0.000 7.113 3.284) 7.834 15.332 ( -0.000 2.680 -2.686) 3.794 15.426 ( 0.000 -3.291 -1.230) 3.514 15.597 ( 0.000 -5.303 -6.174) 8.139 ======================= Grid point 62 (34/60) ======================= q-point: (-0.32 -0.12 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -4.846 4.846 -4.198) 8.036 1.492 ( -5.581 5.581 3.964) 8.833 1.935 ( 1.803 -1.803 -3.110) 4.021 1.945 ( -3.173 3.173 -4.641) 6.456 2.052 ( -1.766 1.766 -2.205) 3.332 2.154 ( 0.458 -0.458 -0.837) 1.059 2.185 ( 5.082 -5.082 -0.043) 7.187 2.449 ( 10.427 -10.427 3.609) 15.182 2.511 ( 1.484 -1.484 0.208) 2.108 3.333 ( -3.624 3.624 0.192) 5.129 3.352 ( -2.735 2.735 0.066) 3.869 3.376 ( 0.684 -0.684 0.328) 1.022 3.601 ( -0.332 0.332 -0.191) 0.507 3.625 ( 2.577 -2.577 -1.446) 3.920 3.817 ( 0.019 -0.019 -2.234) 2.234 3.849 ( -1.751 1.751 1.801) 3.062 3.883 ( 0.491 -0.491 -0.120) 0.705 3.915 ( -0.136 0.136 -1.239) 1.254 4.112 ( -0.338 0.338 1.212) 1.303 4.120 ( -0.999 0.999 2.010) 2.457 4.911 ( -2.457 2.457 -11.399) 11.916 4.980 ( 0.883 -0.883 -4.321) 4.498 5.053 ( -0.222 0.222 -3.371) 3.385 5.145 ( 1.481 -1.481 5.840) 6.204 6.314 ( 1.175 -1.175 -0.467) 1.726 7.377 ( -0.129 0.129 -4.431) 4.435 7.428 ( -1.001 1.001 0.627) 1.548 8.252 ( 1.166 -1.166 -1.958) 2.560 13.369 ( 0.606 -0.606 -3.867) 3.961 13.455 ( 0.643 -0.643 3.875) 3.981 14.249 ( 1.687 -1.687 -2.655) 3.569 14.317 ( -4.073 4.073 4.071) 7.054 14.513 ( -1.846 1.846 0.013) 2.611 15.216 ( 1.487 -1.487 1.056) 2.353 15.548 ( 0.079 -0.079 -6.021) 6.022 15.716 ( 1.035 -1.035 8.629) 8.752 ======================= Grid point 65 (35/60) ======================= q-point: ( 0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -0.000 9.813 -1.156) 9.881 1.430 ( -0.000 0.734 1.818) 1.961 1.834 ( -0.000 3.078 2.969) 4.277 1.917 ( -0.000 0.628 6.857) 6.885 1.956 ( -0.000 -1.036 5.790) 5.882 2.057 ( 0.000 -0.909 0.243) 0.941 2.393 ( -0.000 1.197 3.915) 4.094 2.561 ( 0.000 -0.916 0.224) 0.943 2.859 ( -0.000 12.906 3.095) 13.272 3.139 ( 0.000 -0.866 -3.107) 3.226 3.280 ( 0.000 -2.185 0.372) 2.216 3.479 ( -0.000 4.290 -0.098) 4.291 3.537 ( -0.000 -5.166 11.149) 12.287 3.570 ( -0.000 3.107 -1.907) 3.646 3.721 ( -0.000 1.974 -1.286) 2.356 3.835 ( -0.000 2.333 3.199) 3.959 3.841 ( 0.000 -2.887 0.740) 2.980 3.936 ( 0.000 -1.572 -0.899) 1.811 4.107 ( 0.000 -3.936 -4.083) 5.671 4.168 ( 0.000 -4.486 -3.240) 5.534 4.629 ( -0.000 -6.169 8.919) 10.845 4.877 ( -0.000 -0.839 8.781) 8.821 4.935 ( -0.000 -2.409 7.710) 8.078 5.221 ( -0.000 2.698 2.142) 3.445 6.325 ( -0.000 2.735 3.054) 4.100 7.269 ( -0.000 0.041 3.586) 3.586 7.356 ( -0.000 -2.089 5.136) 5.545 8.237 ( -0.000 -2.296 4.843) 5.360 13.303 ( -0.000 3.864 0.513) 3.898 13.682 ( 0.000 0.236 -0.442) 0.501 13.975 ( 0.000 -3.055 -0.525) 3.099 14.376 ( 0.000 -0.552 -0.948) 1.097 14.462 ( 0.000 -3.462 -0.264) 3.472 15.350 ( -0.000 6.030 -2.282) 6.448 15.459 ( -0.000 2.806 -0.140) 2.809 15.940 ( 0.000 2.399 -9.012) 9.325 ======================= Grid point 66 (36/60) ======================= q-point: ( 0.47 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -0.793 0.793 -1.423) 1.812 1.365 ( 3.019 -3.019 -4.084) 5.908 1.868 ( -0.169 0.169 7.207) 7.211 1.881 ( -4.040 4.040 5.312) 7.801 1.957 ( 0.832 -0.832 1.594) 1.981 2.080 ( 2.359 -2.359 2.304) 4.055 2.349 ( -4.066 4.066 2.618) 6.317 2.551 ( -0.361 0.361 0.982) 1.107 3.014 ( -10.982 10.982 -0.939) 15.559 3.183 ( 2.785 -2.785 0.861) 4.031 3.211 ( 3.502 -3.502 -0.624) 4.991 3.479 ( -3.463 3.463 -1.215) 5.046 3.482 ( 1.517 -1.517 12.751) 12.930 3.715 ( -2.947 2.947 1.040) 4.296 3.752 ( 2.142 -2.142 -4.385) 5.330 3.800 ( -0.377 0.377 -0.309) 0.616 3.878 ( 0.036 -0.036 1.438) 1.439 3.900 ( -0.087 0.087 -1.007) 1.014 4.069 ( 3.015 -3.015 -2.458) 4.921 4.086 ( 2.995 -2.995 -1.701) 4.564 4.544 ( 3.936 -3.936 9.639) 11.131 4.870 ( 0.199 -0.199 8.799) 8.804 4.892 ( 1.093 -1.093 9.198) 9.327 5.251 ( -1.586 1.586 2.953) 3.708 6.356 ( -1.772 1.772 3.191) 4.057 7.278 ( 0.192 -0.192 4.287) 4.295 7.316 ( 1.921 -1.921 4.050) 4.876 8.218 ( -0.915 0.915 5.826) 5.968 13.408 ( -4.381 4.381 1.522) 6.380 13.568 ( -1.429 1.429 -2.911) 3.544 14.014 ( 8.954 -8.954 -0.165) 12.664 14.379 ( -2.738 2.738 1.017) 4.003 14.402 ( 3.046 -3.046 -0.537) 4.341 15.403 ( -4.656 4.656 -3.586) 7.498 15.523 ( -0.734 0.734 -1.522) 1.842 15.943 ( -0.306 0.306 -9.589) 9.598 ======================= Grid point 71 (37/60) ======================= q-point: ( 0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.000 16.705 2.796) 16.937 0.872 ( -0.000 11.197 19.196) 22.223 1.418 ( -0.000 19.195 7.395) 20.570 1.539 ( -0.000 2.397 7.703) 8.067 1.559 ( -0.000 4.561 8.759) 9.875 2.015 ( -0.000 2.896 0.145) 2.900 2.105 ( -0.000 4.623 4.143) 6.208 2.478 ( -0.000 6.037 2.401) 6.497 2.614 ( 0.000 -2.710 -0.271) 2.723 3.236 ( -0.000 3.704 0.370) 3.722 3.253 ( 0.000 -8.741 3.019) 9.248 3.332 ( 0.000 -12.394 3.342) 12.836 3.391 ( -0.000 -0.552 0.739) 0.922 3.558 ( -0.000 1.069 0.052) 1.070 3.714 ( 0.000 0.039 -0.540) 0.541 3.797 ( 0.000 -0.711 -1.736) 1.876 3.909 ( 0.000 -0.380 0.129) 0.401 3.981 ( -0.000 -0.982 1.520) 1.810 4.326 ( 0.000 -3.484 -1.856) 3.948 4.395 ( 0.000 -0.746 -3.632) 3.707 4.526 ( -0.000 -0.899 2.134) 2.315 4.599 ( 0.000 -3.406 4.006) 5.258 4.715 ( -0.000 5.903 5.289) 7.926 4.938 ( 0.000 -4.122 2.510) 4.827 6.228 ( 0.000 -1.896 0.379) 1.933 7.116 ( -0.000 0.103 2.687) 2.689 7.139 ( -0.000 -0.493 5.242) 5.265 8.059 ( -0.000 -4.137 9.177) 10.067 13.256 ( 0.000 -2.243 0.533) 2.305 13.586 ( -0.000 5.316 0.489) 5.338 14.048 ( 0.000 -0.699 -0.723) 1.006 14.464 ( -0.000 4.938 -0.172) 4.941 14.617 ( 0.000 -7.961 -3.681) 8.771 15.282 ( -0.000 4.426 -0.321) 4.438 15.348 ( -0.000 6.346 0.392) 6.358 16.268 ( 0.000 5.020 -12.208) 13.199 ======================= Grid point 72 (38/60) ======================= q-point: ( 0.26 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 2.777 12.941 4.200) 13.886 1.180 ( 4.532 13.647 12.724) 19.201 1.401 ( -7.948 0.667 10.052) 12.832 1.607 ( -4.982 -3.120 2.878) 6.545 1.761 ( 5.342 3.124 4.126) 7.438 2.001 ( -13.833 9.417 3.859) 17.174 2.087 ( 2.758 -0.266 0.216) 2.779 2.558 ( 0.311 -2.206 -0.236) 2.240 2.816 ( 2.706 9.958 0.010) 10.319 2.937 ( 7.054 -14.753 13.484) 21.195 3.248 ( 1.222 -2.375 -0.993) 2.850 3.307 ( 3.054 -1.746 -0.172) 3.522 3.438 ( -1.917 3.910 -0.234) 4.361 3.579 ( -2.323 3.697 0.801) 4.439 3.688 ( -2.592 1.743 0.495) 3.163 3.789 ( -7.822 3.287 1.148) 8.562 3.899 ( 5.798 2.323 -0.721) 6.288 4.056 ( 3.641 -1.912 -2.829) 4.991 4.264 ( 2.451 -4.338 -2.271) 5.476 4.323 ( 0.070 -5.563 -3.309) 6.473 4.451 ( -1.574 -4.698 1.075) 5.070 4.548 ( 0.863 -1.352 5.430) 5.662 4.681 ( -1.415 -4.530 1.063) 4.864 4.905 ( -1.361 3.385 8.786) 9.514 6.192 ( 0.387 -1.547 2.499) 2.964 7.101 ( -0.956 -0.019 5.416) 5.500 7.142 ( 0.793 -0.255 2.012) 2.178 8.024 ( -0.536 0.320 3.539) 3.594 13.241 ( -3.458 3.493 1.149) 5.048 13.633 ( -1.575 2.657 -0.836) 3.200 14.113 ( 5.343 -3.234 0.359) 6.256 14.460 ( 2.316 -2.222 -0.769) 3.300 14.537 ( 5.393 -7.924 -2.606) 9.933 15.387 ( -3.353 7.267 -1.353) 8.117 15.480 ( -2.631 7.710 -0.762) 8.182 16.268 ( -2.407 -0.046 -5.923) 6.393 ======================= Grid point 82 (39/60) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 0.000 -11.536) 11.536 0.804 ( 0.000 0.000 -11.536) 11.536 1.826 ( 0.000 0.000 -14.628) 14.628 1.901 ( -0.000 -0.000 0.381) 0.381 1.952 ( 0.000 0.000 -7.399) 7.399 1.952 ( 0.000 0.000 -7.399) 7.399 2.179 ( 0.000 0.000 -5.591) 5.591 2.644 ( -0.000 -0.000 1.085) 1.085 2.646 ( 0.000 0.000 -11.246) 11.246 3.148 ( 0.000 0.000 -0.736) 0.736 3.148 ( 0.000 0.000 -0.736) 0.736 3.537 ( 0.000 0.000 -0.967) 0.967 3.638 ( 0.000 0.000 -2.727) 2.727 3.678 ( -0.000 -0.000 1.987) 1.987 3.678 ( -0.000 -0.000 1.987) 1.987 3.940 ( -0.000 -0.000 5.671) 5.671 4.021 ( -0.000 -0.000 6.867) 6.867 4.048 ( -0.000 -0.000 0.884) 0.884 4.048 ( -0.000 -0.000 0.884) 0.884 4.241 ( -0.000 -0.000 5.150) 5.150 4.925 ( 0.000 0.000 -6.788) 6.788 4.925 ( 0.000 0.000 -6.788) 6.788 4.980 ( 0.000 0.000 -10.707) 10.707 5.008 ( 0.000 0.000 -5.125) 5.125 6.233 ( 0.000 0.000 -3.041) 3.041 7.269 ( 0.000 0.000 -3.680) 3.680 7.269 ( 0.000 0.000 -3.680) 3.680 8.735 ( -0.000 -0.000 6.674) 6.674 13.476 ( 0.000 0.000 -1.410) 1.410 13.476 ( 0.000 0.000 -1.410) 1.410 13.910 ( -0.000 -0.000 2.896) 2.896 14.250 ( 0.000 0.000 -1.298) 1.298 14.711 ( -0.000 -0.000 3.982) 3.982 15.308 ( 0.000 0.000 -2.172) 2.172 15.308 ( 0.000 0.000 -2.172) 2.172 15.400 ( 0.000 0.000 -6.468) 6.468 ======================= Grid point 84 (40/60) ======================= q-point: (-0.17 -0.17 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 7.113 7.113 -7.305) 12.432 1.499 ( 9.076 9.076 -0.323) 12.840 1.825 ( -2.233 -2.233 -8.195) 8.782 1.889 ( -3.974 -3.974 -7.539) 9.403 1.960 ( 1.175 1.175 -5.029) 5.296 1.988 ( 1.235 1.235 -8.602) 8.777 2.137 ( 0.929 0.929 -1.028) 1.669 2.539 ( -1.925 -1.925 1.332) 3.030 2.562 ( -6.345 -6.345 5.284) 10.414 3.334 ( 3.862 3.862 0.326) 5.471 3.335 ( 3.608 3.608 -0.650) 5.143 3.388 ( -0.243 -0.243 0.931) 0.993 3.535 ( 1.361 1.361 -2.477) 3.137 3.617 ( -3.338 -3.338 -1.431) 4.933 3.727 ( 0.797 0.797 -3.698) 3.866 3.855 ( -1.151 -1.151 -6.051) 6.266 3.882 ( 1.820 1.820 2.183) 3.375 3.952 ( -1.783 -1.783 2.802) 3.770 4.183 ( -0.598 -0.598 4.175) 4.259 4.211 ( -0.320 -0.320 4.544) 4.566 4.725 ( -2.011 -2.011 -11.063) 11.423 4.825 ( -0.526 -0.526 -8.507) 8.539 4.954 ( -1.537 -1.537 -7.525) 7.833 5.159 ( 0.970 0.970 -2.229) 2.617 6.274 ( 0.397 0.397 -1.803) 1.889 7.275 ( 0.009 0.009 -4.816) 4.816 7.394 ( 0.667 0.667 -4.509) 4.607 8.220 ( -3.278 -3.278 -3.683) 5.920 13.290 ( -1.394 -1.394 -3.955) 4.419 13.508 ( 1.397 1.397 2.854) 3.471 14.205 ( -0.725 -0.725 -1.045) 1.463 14.463 ( 1.724 1.724 7.371) 7.764 14.510 ( 2.033 2.033 -0.111) 2.878 15.219 ( 0.296 0.296 1.043) 1.124 15.431 ( -0.738 -0.738 -5.203) 5.307 15.864 ( 2.254 2.254 9.220) 9.756 ======================= Grid point 87 (41/60) ======================= q-point: (-0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.000 5.667 -5.909) 8.187 1.285 ( 0.000 -8.551 -5.233) 10.025 1.924 ( -0.000 0.453 -0.143) 0.475 1.986 ( -0.000 -0.531 3.251) 3.294 2.025 ( -0.000 1.090 -0.189) 1.106 2.060 ( -0.000 0.976 1.736) 1.992 2.403 ( 0.000 -2.803 -1.205) 3.051 2.582 ( -0.000 0.728 1.321) 1.508 3.065 ( -0.000 6.870 -8.166) 10.672 3.150 ( -0.000 3.388 1.875) 3.872 3.203 ( 0.000 -4.387 0.309) 4.398 3.497 ( -0.000 3.248 -2.754) 4.258 3.609 ( -0.000 4.386 -1.882) 4.772 3.615 ( -0.000 -0.167 2.643) 2.648 3.782 ( -0.000 3.790 0.133) 3.792 3.813 ( 0.000 -6.425 5.566) 8.501 3.844 ( 0.000 -3.297 -3.812) 5.040 3.966 ( -0.000 2.042 3.191) 3.788 4.027 ( -0.000 -0.524 2.465) 2.520 4.045 ( 0.000 -3.670 0.156) 3.673 4.755 ( -0.000 -4.026 13.779) 14.355 5.006 ( -0.000 -0.020 4.097) 4.097 5.022 ( -0.000 -1.393 3.921) 4.162 5.264 ( -0.000 3.210 -3.625) 4.842 6.402 ( -0.000 1.621 -1.173) 2.001 7.323 ( -0.000 0.043 1.434) 1.434 7.363 ( 0.000 -3.420 1.664) 3.804 8.370 ( -0.000 2.962 7.092) 7.686 13.429 ( -0.000 7.851 -0.755) 7.887 13.597 ( 0.000 -3.691 -2.224) 4.309 13.886 ( 0.000 -6.209 1.491) 6.386 14.355 ( 0.000 -4.688 -0.840) 4.763 14.470 ( -0.000 5.392 3.081) 6.210 15.395 ( -0.000 3.822 -3.554) 5.218 15.456 ( 0.000 -1.114 -2.000) 2.290 15.756 ( 0.000 -1.772 -9.013) 9.186 ======================= Grid point 90 (42/60) ======================= q-point: ( 0.62 -0.18 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -6.214 6.214 5.986) 10.633 1.474 ( -7.099 7.099 -2.436) 10.331 1.938 ( 1.952 -1.952 2.759) 3.903 1.979 ( -3.543 3.543 1.259) 5.167 2.069 ( -2.436 2.436 0.734) 3.523 2.097 ( 4.266 -4.266 7.383) 9.535 2.161 ( 0.640 -0.640 0.598) 1.085 2.460 ( 10.199 -10.199 -3.972) 14.961 2.517 ( 1.957 -1.957 -0.748) 2.867 3.331 ( -3.638 3.638 -0.018) 5.145 3.347 ( -3.195 3.195 0.437) 4.540 3.375 ( 0.486 -0.486 -0.296) 0.749 3.581 ( -1.193 1.193 1.868) 2.517 3.638 ( 2.731 -2.731 0.312) 3.875 3.799 ( -1.301 1.301 3.171) 3.666 3.845 ( -1.472 1.472 -1.362) 2.488 3.908 ( 1.943 -1.943 -1.727) 3.245 3.919 ( 0.206 -0.206 1.023) 1.064 4.118 ( 0.158 -0.158 -1.880) 1.893 4.131 ( 0.063 -0.063 -2.903) 2.904 4.961 ( 1.587 -1.587 11.203) 11.426 4.969 ( 0.400 -0.400 4.292) 4.329 5.063 ( 0.668 -0.668 2.804) 2.959 5.113 ( -1.501 1.501 -6.483) 6.822 6.307 ( 0.445 -0.445 1.159) 1.319 7.373 ( -0.477 0.477 4.360) 4.412 7.433 ( -0.615 0.615 -0.627) 1.073 8.265 ( 2.424 -2.424 0.764) 3.512 13.373 ( 0.995 -0.995 4.137) 4.370 13.444 ( -0.359 0.359 -3.489) 3.526 14.239 ( 0.097 -0.097 2.277) 2.281 14.338 ( -1.441 1.441 -4.858) 5.268 14.512 ( -1.946 1.946 0.076) 2.753 15.207 ( 0.610 -0.610 -0.118) 0.870 15.556 ( 0.855 -0.855 7.087) 7.190 15.690 ( -1.491 1.491 -7.912) 8.188 ======================= Grid point 92 (43/60) ======================= q-point: ( 0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.000 13.789 -0.428) 13.796 1.351 ( -0.000 6.459 6.793) 9.374 1.730 ( -0.000 1.164 10.560) 10.624 1.743 ( -0.000 3.619 6.065) 7.063 1.826 ( -0.000 -0.218 6.886) 6.890 2.052 ( 0.000 -0.353 0.208) 0.409 2.297 ( -0.000 3.568 5.129) 6.248 2.558 ( 0.000 -2.029 0.141) 2.034 2.783 ( -0.000 15.284 3.914) 15.777 3.172 ( 0.000 -11.722 8.412) 14.428 3.244 ( -0.000 -2.186 7.192) 7.517 3.274 ( 0.000 -1.745 0.212) 1.757 3.476 ( -0.000 5.663 0.327) 5.673 3.601 ( -0.000 3.801 -0.888) 3.904 3.736 ( -0.000 2.341 -0.315) 2.362 3.788 ( -0.000 0.995 1.151) 1.522 3.880 ( 0.000 0.169 -3.035) 3.040 3.955 ( 0.000 -1.339 -0.801) 1.560 4.187 ( 0.000 -4.705 -3.509) 5.869 4.244 ( 0.000 -5.471 -4.158) 6.872 4.510 ( 0.000 -5.643 3.229) 6.501 4.683 ( -0.000 -1.867 9.425) 9.609 4.780 ( -0.000 -4.254 6.580) 7.836 5.106 ( -0.000 2.350 8.435) 8.756 6.256 ( -0.000 0.980 3.573) 3.705 7.189 ( -0.000 0.078 4.051) 4.052 7.239 ( -0.000 -1.605 6.085) 6.293 8.129 ( -0.000 -2.229 5.495) 5.930 13.290 ( -0.000 4.202 0.703) 4.260 13.685 ( -0.000 2.189 0.074) 2.190 13.989 ( 0.000 -3.610 -0.850) 3.708 14.410 ( 0.000 -3.859 -2.351) 4.519 14.467 ( 0.000 -3.280 -0.274) 3.291 15.396 ( -0.000 7.985 -2.186) 8.279 15.471 ( -0.000 5.548 -1.029) 5.643 16.131 ( 0.000 1.866 -9.387) 9.571 ======================= Grid point 93 (44/60) ======================= q-point: ( 0.41 -0.19 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -3.605 3.605 -0.774) 5.157 1.430 ( 2.095 -2.095 -2.427) 3.830 1.695 ( -1.374 1.374 9.723) 9.915 1.711 ( -5.688 5.688 11.799) 14.280 1.887 ( 0.220 -0.220 5.039) 5.049 2.053 ( 2.848 -2.848 0.281) 4.037 2.273 ( -7.489 7.489 4.206) 11.395 2.533 ( 0.515 -0.515 0.762) 1.053 2.934 ( 3.103 -3.103 12.509) 13.257 3.160 ( 1.463 -1.463 6.863) 7.168 3.165 ( 3.364 -3.364 0.802) 4.825 3.273 ( -5.308 5.308 0.607) 7.531 3.502 ( -3.605 3.605 -0.936) 5.183 3.693 ( -3.839 3.839 1.258) 5.573 3.762 ( -2.291 2.291 2.326) 3.988 3.845 ( -1.825 1.825 -3.158) 4.078 3.919 ( 2.265 -2.265 -3.821) 4.986 3.923 ( 0.221 -0.221 -1.696) 1.725 4.129 ( 4.345 -4.345 -2.358) 6.582 4.132 ( 3.395 -3.395 -3.550) 5.972 4.414 ( 3.941 -3.941 3.704) 6.692 4.686 ( 1.625 -1.625 8.121) 8.440 4.691 ( 1.475 -1.475 9.877) 10.095 5.131 ( -1.352 1.352 8.162) 8.383 6.267 ( -0.599 0.599 5.228) 5.296 7.194 ( 0.100 -0.100 3.755) 3.758 7.213 ( 0.977 -0.977 5.703) 5.868 8.110 ( -0.382 0.381 4.666) 4.697 13.377 ( -5.492 5.492 1.501) 7.911 13.623 ( -1.341 1.341 -2.441) 3.091 14.016 ( 8.508 -8.508 0.069) 12.032 14.377 ( 0.216 -0.216 -0.717) 0.779 14.411 ( 2.744 -2.744 -0.399) 3.901 15.473 ( -5.398 5.398 -3.180) 8.270 15.563 ( -2.727 2.727 -2.317) 4.500 16.127 ( -0.213 0.213 -8.259) 8.265 ======================= Grid point 98 (45/60) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -0.000 15.490 -0.000) 15.490 0.668 ( -0.000 18.715 -0.000) 18.715 1.362 ( -0.000 24.650 -0.000) 24.650 1.448 ( -0.000 3.137 -0.000) 3.137 1.449 ( -0.000 3.379 -0.000) 3.379 2.014 ( -0.000 2.787 -0.000) 2.787 2.062 ( -0.000 4.753 -0.000) 4.753 2.457 ( -0.000 5.660 -0.000) 5.660 2.617 ( 0.000 -2.800 0.000) 2.800 3.186 ( 0.000 -22.079 0.000) 22.079 3.233 ( -0.000 3.758 -0.000) 3.758 3.321 ( 0.000 -1.930 0.000) 1.930 3.390 ( 0.000 -0.032 0.000) 0.032 3.557 ( -0.000 1.211 -0.000) 1.211 3.723 ( 0.000 -0.584 0.000) 0.584 3.821 ( 0.000 -1.745 0.000) 1.745 3.902 ( -0.000 1.156 -0.000) 1.156 3.958 ( -0.000 0.173 -0.000) 0.173 4.344 ( 0.000 -3.669 0.000) 3.669 4.431 ( 0.000 -2.580 0.000) 2.580 4.520 ( -0.000 1.619 -0.000) 1.619 4.561 ( 0.000 -3.899 0.000) 3.899 4.641 ( -0.000 9.954 -0.000) 9.954 4.928 ( 0.000 -9.854 0.000) 9.854 6.222 ( 0.000 -3.151 0.000) 3.151 7.075 ( 0.000 -0.050 0.000) 0.050 7.087 ( -0.000 0.124 -0.000) 0.124 7.951 ( -0.000 1.925 -0.000) 1.925 13.251 ( 0.000 -2.248 0.000) 2.248 13.581 ( -0.000 5.196 -0.000) 5.196 14.056 ( 0.000 -0.757 0.000) 0.757 14.466 ( -0.000 4.984 -0.000) 4.984 14.658 ( 0.000 -8.614 0.000) 8.614 15.285 ( -0.000 4.913 -0.000) 4.913 15.345 ( -0.000 7.077 -0.000) 7.077 16.414 ( 0.000 -1.608 0.000) 1.608 ======================= Grid point 99 (46/60) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.542 15.109 -0.000) 15.118 1.119 ( 4.993 16.745 -0.000) 17.473 1.280 ( -11.197 0.442 -0.000) 11.206 1.585 ( -4.042 -2.805 -0.000) 4.920 1.713 ( 7.100 3.625 0.000) 7.972 1.963 ( -13.982 10.225 -0.000) 17.322 2.086 ( 2.841 -0.134 0.000) 2.844 2.560 ( 0.567 -2.490 0.000) 2.553 2.781 ( 5.850 -19.976 0.000) 20.815 2.824 ( 5.442 13.741 -0.000) 14.779 3.259 ( 0.337 -2.875 0.000) 2.895 3.309 ( 3.128 -1.251 0.000) 3.369 3.440 ( -1.804 4.021 -0.000) 4.407 3.570 ( -2.631 3.311 -0.000) 4.229 3.685 ( -2.855 1.160 -0.000) 3.082 3.774 ( -8.449 4.396 -0.000) 9.524 3.905 ( 5.272 2.204 0.000) 5.714 4.087 ( 5.758 -1.957 0.000) 6.082 4.287 ( 2.912 -4.420 0.000) 5.293 4.357 ( -0.257 -5.566 0.000) 5.572 4.444 ( -1.707 -6.148 0.000) 6.381 4.499 ( -0.340 -0.894 0.000) 0.956 4.681 ( -1.502 -6.069 0.000) 6.252 4.796 ( -1.062 5.311 -0.000) 5.416 6.164 ( 0.768 -2.633 0.000) 2.743 7.041 ( -1.973 0.751 -0.000) 2.111 7.122 ( 1.471 -0.247 0.000) 1.492 7.986 ( -0.275 1.367 -0.000) 1.395 13.229 ( -3.911 3.549 -0.000) 5.281 13.641 ( -0.969 3.068 -0.000) 3.217 14.109 ( 4.819 -3.593 0.000) 6.011 14.466 ( 1.823 -1.989 0.000) 2.698 14.567 ( 6.733 -9.029 0.000) 11.263 15.402 ( -3.379 7.617 -0.000) 8.333 15.489 ( -2.814 8.389 -0.000) 8.848 16.331 ( -2.980 -1.295 -0.000) 3.249 ======================= Grid point 109 (47/60) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 0.000 -9.365) 9.365 1.016 ( 0.000 0.000 -9.365) 9.365 1.897 ( 0.000 0.000 -0.019) 0.019 2.001 ( 0.000 0.000 -3.186) 3.186 2.053 ( 0.000 0.000 -2.765) 2.765 2.053 ( 0.000 0.000 -2.765) 2.765 2.284 ( 0.000 0.000 -4.581) 4.581 2.619 ( -0.000 -0.000 1.325) 1.325 2.901 ( 0.000 0.000 -13.484) 13.484 3.158 ( 0.000 0.000 -0.145) 0.145 3.158 ( 0.000 0.000 -0.145) 0.145 3.556 ( 0.000 0.000 -0.879) 0.879 3.656 ( -0.000 -0.000 0.123) 0.123 3.656 ( -0.000 -0.000 0.123) 0.123 3.705 ( 0.000 0.000 -3.833) 3.833 3.853 ( -0.000 -0.000 2.682) 2.682 3.861 ( -0.000 -0.000 9.029) 9.029 4.023 ( -0.000 -0.000 1.337) 1.337 4.023 ( -0.000 -0.000 1.337) 1.337 4.130 ( -0.000 -0.000 5.772) 5.772 4.963 ( -0.000 -0.000 8.696) 8.696 5.024 ( 0.000 0.000 -2.357) 2.357 5.024 ( 0.000 0.000 -2.357) 2.357 5.181 ( 0.000 0.000 -8.486) 8.486 6.335 ( 0.000 0.000 -5.850) 5.850 7.323 ( 0.000 0.000 -1.447) 1.447 7.323 ( 0.000 0.000 -1.447) 1.447 8.580 ( -0.000 -0.000 8.383) 8.383 13.510 ( 0.000 0.000 -1.948) 1.948 13.510 ( 0.000 0.000 -1.948) 1.948 13.846 ( -0.000 -0.000 3.325) 3.325 14.277 ( 0.000 0.000 -1.368) 1.368 14.625 ( -0.000 -0.000 4.469) 4.469 15.362 ( 0.000 0.000 -3.229) 3.229 15.362 ( 0.000 0.000 -3.229) 3.229 15.551 ( 0.000 0.000 -8.440) 8.440 ======================= Grid point 114 (48/60) ======================= q-point: ( 0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.000 7.784 -4.233) 8.861 1.371 ( 0.000 -4.956 -3.218) 5.909 1.877 ( -0.000 -1.943 6.986) 7.251 1.915 ( -0.000 3.415 1.588) 3.767 1.990 ( -0.000 2.415 5.432) 5.945 2.013 ( 0.000 -1.913 0.889) 2.110 2.405 ( -0.000 0.181 0.921) 0.938 2.555 ( -0.000 0.081 1.353) 1.356 3.098 ( -0.000 5.285 3.348) 6.256 3.158 ( -0.000 3.937 1.105) 4.089 3.191 ( 0.000 -5.282 0.702) 5.329 3.477 ( -0.000 1.520 9.740) 9.858 3.553 ( -0.000 2.258 -1.952) 2.984 3.659 ( -0.000 5.074 -2.823) 5.807 3.772 ( 0.000 -0.353 -2.367) 2.393 3.800 ( -0.000 1.565 -1.680) 2.296 3.879 ( -0.000 1.850 4.254) 4.639 3.912 ( 0.000 -1.365 -2.370) 2.735 4.026 ( 0.000 -3.591 -1.690) 3.969 4.059 ( 0.000 -5.455 -1.463) 5.647 4.499 ( -0.000 -6.111 10.174) 11.868 4.864 ( -0.000 -0.406 9.437) 9.446 4.884 ( -0.000 -2.188 9.075) 9.335 5.268 ( -0.000 1.790 3.314) 3.766 6.376 ( -0.000 2.013 3.559) 4.089 7.270 ( -0.000 0.047 3.567) 3.567 7.300 ( -0.000 -2.641 4.234) 4.990 8.231 ( -0.000 0.796 6.440) 6.489 13.438 ( -0.000 8.947 -0.109) 8.947 13.643 ( 0.000 -2.880 -2.221) 3.637 13.866 ( 0.000 -7.701 0.431) 7.713 14.371 ( 0.000 -4.056 -0.726) 4.120 14.415 ( -0.000 3.190 2.193) 3.872 15.472 ( -0.000 4.961 -3.944) 6.338 15.508 ( 0.000 1.766 -3.020) 3.498 15.947 ( 0.000 -0.867 -9.541) 9.581 ======================= Grid point 119 (49/60) ======================= q-point: ( 0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -0.000 16.639 -0.077) 16.640 1.120 ( -0.000 13.078 14.729) 19.697 1.563 ( -0.000 2.273 5.064) 5.551 1.603 ( -0.000 3.699 6.785) 7.728 1.693 ( -0.000 0.754 5.534) 5.586 2.049 ( -0.000 0.166 0.082) 0.186 2.208 ( -0.000 5.726 3.175) 6.548 2.555 ( 0.000 -2.841 0.094) 2.843 2.715 ( -0.000 17.052 2.540) 17.240 2.861 ( 0.000 -21.155 13.037) 24.849 3.266 ( 0.000 0.823 -1.805) 1.984 3.272 ( 0.000 -1.266 0.029) 1.266 3.470 ( -0.000 5.931 0.145) 5.933 3.607 ( -0.000 3.546 0.113) 3.548 3.741 ( -0.000 2.569 -0.239) 2.580 3.785 ( 0.000 0.165 -0.469) 0.497 3.923 ( -0.000 1.349 -0.970) 1.661 3.964 ( 0.000 -0.542 0.011) 0.542 4.241 ( 0.000 -4.828 -1.715) 5.123 4.326 ( 0.000 -5.028 -3.462) 6.104 4.482 ( 0.000 -4.645 -0.170) 4.648 4.529 ( -0.000 -3.288 5.241) 6.187 4.698 ( 0.000 -7.230 1.414) 7.367 4.921 ( -0.000 3.017 8.811) 9.313 6.188 ( -0.000 -1.894 2.854) 3.425 7.118 ( -0.000 0.112 2.654) 2.656 7.127 ( -0.000 -0.478 4.428) 4.454 8.030 ( -0.000 0.209 3.860) 3.866 13.277 ( -0.000 4.352 0.489) 4.379 13.681 ( -0.000 3.391 0.232) 3.399 14.005 ( 0.000 -3.816 -0.626) 3.867 14.459 ( 0.000 -6.516 -2.118) 6.852 14.472 ( 0.000 -3.209 -0.179) 3.214 15.433 ( -0.000 9.327 -1.350) 9.424 15.494 ( -0.000 7.374 -0.985) 7.440 16.298 ( 0.000 -0.844 -6.531) 6.585 ======================= Grid point 120 (50/60) ======================= q-point: ( 0.36 -0.24 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -5.344 5.344 -0.885) 7.609 1.409 ( -7.082 7.082 12.864) 16.304 1.478 ( -0.210 0.210 0.872) 0.921 1.495 ( -3.677 3.677 9.089) 10.471 1.784 ( 1.664 -1.664 4.329) 4.927 2.057 ( 2.132 -2.132 -0.363) 3.036 2.204 ( -10.011 10.011 2.219) 14.330 2.520 ( 1.352 -1.352 0.460) 1.966 2.592 ( 12.793 -12.793 15.749) 23.987 3.101 ( -4.376 4.376 0.878) 6.250 3.153 ( 3.723 -3.723 0.411) 5.281 3.297 ( -4.788 4.788 -1.391) 6.913 3.516 ( -3.723 3.723 -0.472) 5.286 3.664 ( -3.685 3.685 1.339) 5.381 3.734 ( -2.992 2.992 0.598) 4.273 3.870 ( -4.250 4.250 -0.063) 6.011 3.957 ( 0.347 -0.347 -1.003) 1.116 3.996 ( 2.780 -2.780 -3.372) 5.180 4.172 ( 5.519 -5.519 -1.560) 7.960 4.196 ( 3.371 -3.371 -2.230) 5.264 4.372 ( 2.385 -2.385 0.663) 3.438 4.526 ( 1.747 -1.747 5.693) 6.206 4.576 ( 4.659 -4.659 2.772) 7.148 4.960 ( -1.885 1.885 7.524) 7.982 6.165 ( 0.935 -0.935 4.227) 4.429 7.107 ( -0.547 0.547 4.135) 4.207 7.133 ( 0.543 -0.543 2.132) 2.266 8.035 ( -0.586 0.586 2.619) 2.747 13.351 ( -6.141 6.141 0.930) 8.734 13.663 ( -1.359 1.359 -1.433) 2.397 14.011 ( 7.456 -7.456 0.262) 10.548 14.399 ( 3.077 -3.077 -1.167) 4.505 14.418 ( 2.569 -2.569 -0.214) 3.639 15.526 ( -5.919 5.919 -1.888) 8.581 15.607 ( -3.731 3.731 -1.735) 5.554 16.264 ( 0.070 -0.070 -4.897) 4.898 ======================= Grid point 136 (51/60) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 0.000 -7.142) 7.142 1.182 ( 0.000 0.000 -7.142) 7.142 1.904 ( 0.000 0.000 -0.751) 0.751 1.983 ( -0.000 -0.000 4.219) 4.219 2.071 ( -0.000 -0.000 0.880) 0.880 2.071 ( -0.000 -0.000 0.880) 0.880 2.361 ( 0.000 0.000 -2.990) 2.990 2.590 ( -0.000 -0.000 1.547) 1.547 3.151 ( -0.000 -0.000 0.862) 0.862 3.151 ( -0.000 -0.000 0.862) 0.862 3.167 ( 0.000 0.000 -11.719) 11.719 3.571 ( 0.000 0.000 -0.694) 0.694 3.654 ( -0.000 -0.000 11.137) 11.137 3.675 ( 0.000 0.000 -1.956) 1.956 3.675 ( 0.000 0.000 -1.956) 1.956 3.790 ( 0.000 0.000 -4.517) 4.517 3.830 ( 0.000 0.000 -0.133) 0.133 4.000 ( -0.000 -0.000 0.948) 0.948 4.000 ( -0.000 -0.000 0.948) 0.948 4.012 ( -0.000 -0.000 5.762) 5.762 4.710 ( -0.000 -0.000 14.840) 14.840 5.006 ( -0.000 -0.000 4.272) 4.272 5.006 ( -0.000 -0.000 4.272) 4.272 5.300 ( 0.000 0.000 -2.825) 2.825 6.420 ( 0.000 0.000 -1.792) 1.792 7.323 ( -0.000 -0.000 1.435) 1.435 7.323 ( -0.000 -0.000 1.435) 1.435 8.405 ( -0.000 -0.000 8.656) 8.656 13.555 ( 0.000 0.000 -2.446) 2.446 13.555 ( 0.000 0.000 -2.446) 2.446 13.777 ( -0.000 -0.000 3.438) 3.438 14.304 ( 0.000 0.000 -1.254) 1.254 14.535 ( -0.000 -0.000 4.294) 4.294 15.437 ( 0.000 0.000 -4.131) 4.131 15.437 ( 0.000 0.000 -4.131) 4.131 15.736 ( 0.000 0.000 -9.667) 9.667 ======================= Grid point 143 (52/60) ======================= q-point: ( 0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -0.000 9.308 -2.799) 9.720 1.414 ( 0.000 -0.492 -0.929) 1.052 1.720 ( -0.000 -1.733 8.325) 8.503 1.833 ( -0.000 4.454 6.578) 7.944 1.838 ( -0.000 3.303 9.259) 9.830 2.011 ( 0.000 -3.064 -0.643) 3.131 2.374 ( -0.000 3.977 1.831) 4.378 2.528 ( -0.000 -0.858 1.259) 1.523 2.871 ( -0.000 -10.471 21.225) 23.668 3.060 ( -0.000 4.365 3.119) 5.365 3.179 ( 0.000 -6.336 0.445) 6.352 3.390 ( -0.000 15.110 -0.363) 15.114 3.574 ( -0.000 3.390 -0.522) 3.430 3.706 ( -0.000 6.067 -1.073) 6.162 3.809 ( -0.000 4.573 -1.080) 4.699 3.813 ( -0.000 1.103 1.534) 1.890 3.883 ( 0.000 -0.584 -4.982) 5.016 3.945 ( 0.000 0.186 -1.039) 1.055 4.077 ( 0.000 -5.901 -2.843) 6.550 4.104 ( 0.000 -7.960 -3.031) 8.517 4.368 ( 0.000 -7.381 3.038) 7.982 4.654 ( -0.000 -0.984 10.460) 10.506 4.689 ( -0.000 -3.955 9.310) 10.115 5.145 ( -0.000 1.375 8.093) 8.209 6.274 ( -0.000 0.683 6.057) 6.095 7.190 ( -0.000 0.061 4.023) 4.024 7.205 ( -0.000 -1.354 4.791) 4.979 8.116 ( -0.000 0.217 4.751) 4.756 13.435 ( -0.000 9.553 0.423) 9.563 13.684 ( 0.000 -1.590 -1.722) 2.344 13.867 ( 0.000 -8.502 -0.445) 8.514 14.383 ( 0.000 -3.658 -0.529) 3.696 14.384 ( -0.000 0.626 0.889) 1.087 15.549 ( -0.000 5.975 -3.507) 6.928 15.572 ( -0.000 3.840 -3.098) 4.934 16.130 ( 0.000 -1.090 -8.191) 8.263 ======================= Grid point 148 (53/60) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.000 16.974 -0.000) 16.974 1.049 ( -0.000 17.718 -0.000) 17.718 1.513 ( -0.000 3.056 -0.000) 3.056 1.524 ( -0.000 3.717 -0.000) 3.717 1.633 ( -0.000 1.525 -0.000) 1.525 2.048 ( -0.000 0.428 -0.000) 0.428 2.176 ( -0.000 6.530 -0.000) 6.530 2.554 ( 0.000 -3.149 0.000) 3.149 2.689 ( -0.000 17.139 -0.000) 17.139 2.722 ( 0.000 -23.074 0.000) 23.074 3.271 ( 0.000 -1.034 0.000) 1.034 3.286 ( -0.000 0.768 -0.000) 0.768 3.469 ( -0.000 5.933 -0.000) 5.933 3.605 ( -0.000 3.190 -0.000) 3.190 3.744 ( -0.000 2.533 -0.000) 2.533 3.792 ( 0.000 -0.162 0.000) 0.162 3.929 ( -0.000 1.410 -0.000) 1.410 3.961 ( -0.000 0.170 -0.000) 0.170 4.257 ( 0.000 -4.776 0.000) 4.776 4.363 ( 0.000 -3.916 0.000) 3.916 4.477 ( 0.000 -4.102 0.000) 4.102 4.493 ( 0.000 -4.883 0.000) 4.883 4.701 ( 0.000 -11.548 0.000) 11.548 4.807 ( -0.000 6.272 -0.000) 6.272 6.156 ( 0.000 -3.176 0.000) 3.176 7.079 ( -0.000 0.390 -0.000) 0.390 7.090 ( -0.000 0.125 -0.000) 0.125 7.989 ( -0.000 1.690 -0.000) 1.690 13.272 ( -0.000 4.388 -0.000) 4.388 13.679 ( -0.000 3.774 -0.000) 3.774 14.012 ( 0.000 -3.852 0.000) 3.852 14.474 ( 0.000 -3.196 0.000) 3.196 14.483 ( 0.000 -7.568 0.000) 7.568 15.447 ( -0.000 9.809 -0.000) 9.809 15.505 ( -0.000 7.987 -0.000) 7.987 16.369 ( 0.000 -2.651 0.000) 2.651 ======================= Grid point 149 (54/60) ======================= q-point: ( 0.30 -0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -10.520 10.520 -0.000) 14.878 1.314 ( -6.130 6.130 -0.000) 8.670 1.384 ( -4.581 4.581 -0.000) 6.479 1.484 ( 0.975 -0.975 0.000) 1.379 1.737 ( 2.360 -2.360 0.000) 3.337 2.061 ( 1.776 -1.776 0.000) 2.511 2.185 ( -10.914 10.914 -0.000) 15.435 2.416 ( 14.379 -14.379 0.000) 20.335 2.516 ( 1.706 -1.706 0.000) 2.413 3.093 ( -4.108 4.108 -0.000) 5.809 3.149 ( 3.817 -3.817 0.000) 5.397 3.312 ( -4.891 4.891 -0.000) 6.917 3.521 ( -3.775 3.775 -0.000) 5.339 3.649 ( -3.511 3.511 -0.000) 4.965 3.729 ( -3.312 3.312 -0.000) 4.684 3.868 ( -4.654 4.654 -0.000) 6.581 3.964 ( -0.106 0.106 -0.000) 0.150 4.035 ( 3.165 -3.165 0.000) 4.476 4.186 ( 5.844 -5.844 0.000) 8.264 4.216 ( 3.468 -3.468 0.000) 4.905 4.372 ( 1.631 -1.631 0.000) 2.306 4.471 ( 2.062 -2.062 0.000) 2.916 4.553 ( 6.006 -6.006 0.000) 8.494 4.875 ( -2.449 2.449 -0.000) 3.464 6.119 ( 1.624 -1.624 0.000) 2.296 7.063 ( -1.304 1.304 -0.000) 1.844 7.111 ( 0.803 -0.803 0.000) 1.136 8.008 ( -0.776 0.776 -0.000) 1.097 13.342 ( -6.352 6.352 -0.000) 8.983 13.678 ( -1.378 1.378 -0.000) 1.948 14.008 ( 6.994 -6.994 0.000) 9.891 14.413 ( 4.203 -4.203 0.000) 5.944 14.420 ( 2.513 -2.513 0.000) 3.554 15.546 ( -6.111 6.111 -0.000) 8.642 15.626 ( -3.995 3.995 -0.000) 5.650 16.315 ( 0.228 -0.228 0.000) 0.322 ======================= Grid point 165 (55/60) ======================= q-point: ( 0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.000 0.000 -5.090) 5.090 1.306 ( 0.000 0.000 -5.090) 5.090 1.860 ( -0.000 -0.000 7.362) 7.362 1.928 ( 0.000 0.000 -1.591) 1.591 2.018 ( -0.000 -0.000 4.472) 4.472 2.018 ( -0.000 -0.000 4.472) 4.472 2.406 ( 0.000 0.000 -1.554) 1.554 2.557 ( -0.000 -0.000 1.759) 1.759 3.126 ( -0.000 -0.000 1.538) 1.538 3.126 ( -0.000 -0.000 1.538) 1.538 3.201 ( -0.000 -0.000 14.496) 14.496 3.540 ( 0.000 0.000 -4.842) 4.842 3.586 ( 0.000 0.000 -0.737) 0.737 3.732 ( 0.000 0.000 -3.508) 3.508 3.732 ( 0.000 0.000 -3.508) 3.508 3.850 ( 0.000 0.000 -1.749) 1.749 3.882 ( 0.000 0.000 -4.414) 4.414 3.901 ( -0.000 -0.000 5.130) 5.130 3.986 ( -0.000 -0.000 0.460) 0.460 3.986 ( -0.000 -0.000 0.460) 0.460 4.425 ( -0.000 -0.000 11.817) 11.817 4.860 ( -0.000 -0.000 9.673) 9.673 4.860 ( -0.000 -0.000 9.673) 9.673 5.287 ( -0.000 -0.000 3.904) 3.904 6.398 ( -0.000 -0.000 3.878) 3.878 7.271 ( -0.000 -0.000 3.562) 3.562 7.271 ( -0.000 -0.000 3.562) 3.562 8.242 ( -0.000 -0.000 7.198) 7.198 13.608 ( 0.000 0.000 -2.704) 2.704 13.608 ( 0.000 0.000 -2.704) 2.704 13.710 ( -0.000 -0.000 3.173) 3.173 14.327 ( 0.000 0.000 -1.009) 1.009 14.456 ( -0.000 -0.000 3.471) 3.471 15.526 ( 0.000 0.000 -4.499) 4.499 15.526 ( 0.000 0.000 -4.499) 4.499 15.934 ( 0.000 0.000 -9.623) 9.623 ======================= Grid point 177 (56/60) ======================= q-point: ( 0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -0.000 10.367 -1.583) 10.487 1.380 ( -0.000 10.374 5.481) 11.733 1.568 ( -0.000 -2.300 4.648) 5.186 1.657 ( -0.000 0.755 7.389) 7.427 1.678 ( -0.000 3.194 7.467) 8.121 2.028 ( 0.000 -1.722 -0.828) 1.911 2.342 ( -0.000 6.975 1.207) 7.079 2.446 ( 0.000 -18.496 17.309) 25.332 2.506 ( 0.000 -1.785 0.850) 1.977 3.015 ( -0.000 7.925 1.493) 8.065 3.174 ( 0.000 -7.125 0.053) 7.125 3.412 ( -0.000 14.923 -1.130) 14.966 3.581 ( -0.000 4.015 -0.222) 4.021 3.695 ( -0.000 4.527 1.206) 4.685 3.820 ( -0.000 3.140 -1.197) 3.361 3.826 ( -0.000 5.683 -0.615) 5.716 3.947 ( 0.000 0.536 -1.257) 1.366 3.960 ( 0.000 0.145 -0.453) 0.475 4.126 ( 0.000 -6.406 -1.769) 6.646 4.177 ( 0.000 -10.898 -3.568) 11.467 4.352 ( 0.000 -5.735 -0.686) 5.775 4.475 ( -0.000 -1.803 6.478) 6.724 4.541 ( 0.000 -6.913 4.831) 8.434 4.980 ( -0.000 2.113 7.153) 7.459 6.156 ( -0.000 -1.148 4.899) 5.032 7.120 ( -0.000 0.074 2.638) 2.639 7.122 ( -0.000 -0.122 3.149) 3.151 8.042 ( -0.000 0.643 2.509) 2.590 13.425 ( -0.000 9.647 0.427) 9.657 13.711 ( 0.000 -0.241 -0.879) 0.912 13.879 ( 0.000 -8.651 -0.551) 8.668 14.376 ( 0.000 -1.742 0.034) 1.742 14.392 ( 0.000 -3.455 -0.278) 3.466 15.607 ( -0.000 6.699 -2.100) 7.020 15.625 ( -0.000 4.988 -1.989) 5.370 16.265 ( 0.000 -1.859 -4.835) 5.180 ======================= Grid point 198 (57/60) ======================= q-point: ( 0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.000 0.000 -3.324) 3.324 1.390 ( 0.000 0.000 -3.324) 3.324 1.705 ( -0.000 -0.000 7.475) 7.475 1.889 ( -0.000 -0.000 8.095) 8.095 1.889 ( -0.000 -0.000 8.095) 8.095 1.966 ( 0.000 0.000 -2.063) 2.063 2.427 ( 0.000 0.000 -0.619) 0.619 2.520 ( -0.000 -0.000 1.808) 1.808 2.743 ( -0.000 -0.000 27.198) 27.198 3.095 ( -0.000 -0.000 1.336) 1.336 3.095 ( -0.000 -0.000 1.336) 1.336 3.601 ( 0.000 0.000 -0.725) 0.725 3.666 ( 0.000 0.000 -4.656) 4.656 3.809 ( -0.000 -0.000 3.884) 3.884 3.809 ( 0.000 0.000 -3.939) 3.939 3.809 ( 0.000 0.000 -3.939) 3.939 3.895 ( 0.000 0.000 -2.561) 2.561 3.963 ( 0.000 0.000 -3.473) 3.473 3.979 ( -0.000 -0.000 0.256) 0.256 3.979 ( -0.000 -0.000 0.256) 0.256 4.278 ( -0.000 -0.000 2.391) 2.391 4.644 ( -0.000 -0.000 10.811) 10.811 4.644 ( -0.000 -0.000 10.811) 10.811 5.160 ( -0.000 -0.000 8.000) 8.000 6.281 ( -0.000 -0.000 7.052) 7.052 7.191 ( -0.000 -0.000 4.016) 4.016 7.191 ( -0.000 -0.000 4.016) 4.016 8.120 ( -0.000 -0.000 4.768) 4.768 13.652 ( -0.000 -0.000 2.471) 2.471 13.661 ( 0.000 0.000 -2.438) 2.438 13.661 ( 0.000 0.000 -2.438) 2.438 14.344 ( 0.000 0.000 -0.692) 0.692 14.397 ( -0.000 -0.000 2.261) 2.261 15.613 ( 0.000 0.000 -3.966) 3.966 15.613 ( 0.000 0.000 -3.966) 3.966 16.114 ( 0.000 0.000 -7.911) 7.911 ======================= Grid point 210 (58/60) ======================= q-point: ( 0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.000 17.547 -0.000) 17.547 1.351 ( -0.000 10.973 -0.000) 10.973 1.546 ( 0.000 -6.475 0.000) 6.475 1.567 ( -0.000 2.167 -0.000) 2.167 1.590 ( -0.000 2.547 -0.000) 2.547 2.038 ( 0.000 -1.101 0.000) 1.101 2.260 ( 0.000 -21.509 0.000) 21.509 2.329 ( -0.000 8.019 -0.000) 8.019 2.497 ( 0.000 -2.201 0.000) 2.201 3.000 ( -0.000 8.857 -0.000) 8.857 3.174 ( 0.000 -7.395 0.000) 7.395 3.424 ( -0.000 14.315 -0.000) 14.315 3.584 ( -0.000 4.216 -0.000) 4.216 3.681 ( -0.000 3.842 -0.000) 3.842 3.833 ( -0.000 6.088 -0.000) 6.088 3.834 ( -0.000 4.052 -0.000) 4.052 3.955 ( -0.000 0.970 -0.000) 0.970 3.964 ( -0.000 0.104 -0.000) 0.104 4.144 ( 0.000 -6.383 0.000) 6.383 4.218 ( 0.000 -12.764 0.000) 12.764 4.364 ( 0.000 -4.167 0.000) 4.167 4.408 ( 0.000 -2.349 0.000) 2.349 4.494 ( 0.000 -8.540 0.000) 8.540 4.899 ( -0.000 2.883 -0.000) 2.883 6.102 ( 0.000 -1.930 0.000) 1.930 7.088 ( -0.000 0.406 -0.000) 0.406 7.092 ( -0.000 0.077 -0.000) 0.077 8.016 ( -0.000 0.956 -0.000) 0.956 13.420 ( -0.000 9.617 -0.000) 9.617 13.719 ( -0.000 0.349 -0.000) 0.349 13.885 ( 0.000 -8.625 0.000) 8.625 14.377 ( 0.000 -2.742 0.000) 2.742 14.394 ( 0.000 -3.396 0.000) 3.396 15.629 ( -0.000 6.965 -0.000) 6.965 15.646 ( -0.000 5.339 -0.000) 5.339 16.315 ( 0.000 -2.293 0.000) 2.293 ======================= Grid point 231 (59/60) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 0.000 -1.973) 1.973 1.443 ( 0.000 0.000 -1.973) 1.973 1.575 ( -0.000 -0.000 4.926) 4.926 1.714 ( -0.000 -0.000 8.122) 8.122 1.714 ( -0.000 -0.000 8.122) 8.122 2.005 ( 0.000 0.000 -1.580) 1.580 2.207 ( -0.000 -0.000 22.808) 22.808 2.434 ( 0.000 0.000 -0.171) 0.171 2.487 ( -0.000 -0.000 1.299) 1.299 3.075 ( -0.000 -0.000 0.594) 0.594 3.075 ( -0.000 -0.000 0.594) 0.594 3.613 ( 0.000 0.000 -0.462) 0.462 3.712 ( 0.000 0.000 -0.589) 0.589 3.747 ( -0.000 -0.000 2.102) 2.102 3.881 ( 0.000 0.000 -2.948) 2.948 3.881 ( 0.000 0.000 -2.948) 2.948 3.947 ( 0.000 0.000 -2.246) 2.246 3.973 ( -0.000 -0.000 0.426) 0.426 3.973 ( -0.000 -0.000 0.426) 0.426 4.018 ( 0.000 0.000 -1.899) 1.899 4.296 ( 0.000 0.000 -2.614) 2.614 4.457 ( -0.000 -0.000 6.888) 6.888 4.457 ( -0.000 -0.000 6.888) 6.888 5.001 ( -0.000 -0.000 6.629) 6.629 6.144 ( -0.000 -0.000 5.670) 5.670 7.121 ( -0.000 -0.000 2.634) 2.634 7.121 ( -0.000 -0.000 2.634) 2.634 8.049 ( -0.000 -0.000 2.292) 2.292 13.612 ( -0.000 -0.000 1.361) 1.361 13.702 ( 0.000 0.000 -1.477) 1.477 13.702 ( 0.000 0.000 -1.477) 1.477 14.355 ( 0.000 0.000 -0.349) 0.349 14.364 ( -0.000 -0.000 1.045) 1.045 15.679 ( 0.000 0.000 -2.366) 2.366 15.679 ( 0.000 0.000 -2.366) 2.366 16.243 ( 0.000 0.000 -4.509) 4.509 ======================= Grid point 264 (60/60) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 -0.000) 0.000 1.467 ( 0.000 0.000 -0.000) 0.000 1.522 ( -0.000 0.000 -0.000) 0.000 1.618 ( 0.000 0.000 -0.000) 0.000 1.618 ( 0.000 0.000 -0.000) 0.000 1.951 ( 0.000 -0.000 0.000) 0.000 2.022 ( -0.000 0.000 -0.000) 0.000 2.436 ( -0.000 0.000 -0.000) 0.000 2.473 ( -0.000 0.000 -0.000) 0.000 3.070 ( 0.000 -0.000 0.000) 0.000 3.070 ( 0.000 0.000 -0.000) 0.000 3.618 ( -0.000 0.000 -0.000) 0.000 3.715 ( -0.000 0.000 -0.000) 0.000 3.726 ( -0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 -0.000) 0.000 3.965 ( 0.000 0.000 -0.000) 0.000 3.965 ( 0.000 0.000 -0.000) 0.000 3.972 ( 0.000 -0.000 0.000) 0.000 4.038 ( 0.000 -0.000 0.000) 0.000 4.330 ( -0.000 0.000 -0.000) 0.000 4.385 ( 0.000 0.000 -0.000) 0.000 4.385 ( 0.000 0.000 -0.000) 0.000 4.928 ( -0.000 0.000 -0.000) 0.000 6.081 ( -0.000 0.000 -0.000) 0.000 7.093 ( 0.000 0.000 -0.000) 0.000 7.093 ( 0.000 0.000 -0.000) 0.000 8.026 ( -0.000 0.000 -0.000) 0.000 13.598 ( 0.000 -0.000 0.000) 0.000 13.717 ( 0.000 0.000 -0.000) 0.000 13.717 ( 0.000 0.000 -0.000) 0.000 14.354 ( -0.000 0.000 -0.000) 0.000 14.359 ( -0.000 0.000 -0.000) 0.000 15.704 ( 0.000 0.000 -0.000) 0.000 15.704 ( 0.000 0.000 -0.000) 0.000 16.289 ( -0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16200 10.0 304.864 304.864 265.093 -0.000 0.000 -0.000 3/16200 20.0 98.696 98.696 96.015 -0.000 0.000 -0.000 3/16200 30.0 43.347 43.347 47.130 -0.000 0.000 -0.000 3/16200 40.0 24.065 24.065 27.095 -0.000 0.000 -0.000 3/16200 50.0 15.936 15.936 17.979 -0.000 0.000 -0.000 3/16200 60.0 11.783 11.783 13.212 -0.000 0.000 -0.000 3/16200 70.0 9.335 9.335 10.398 -0.000 0.000 -0.000 3/16200 80.0 7.737 7.737 8.575 -0.000 0.000 -0.000 3/16200 90.0 6.616 6.616 7.305 -0.000 0.000 -0.000 3/16200 100.0 5.787 5.787 6.373 -0.000 0.000 -0.000 3/16200 110.0 5.147 5.147 5.659 -0.000 0.000 -0.000 3/16200 120.0 4.639 4.639 5.095 -0.000 0.000 -0.000 3/16200 130.0 4.224 4.224 4.637 -0.000 0.000 -0.000 3/16200 140.0 3.880 3.880 4.257 -0.000 0.000 -0.000 3/16200 150.0 3.589 3.589 3.937 -0.000 0.000 -0.000 3/16200 160.0 3.339 3.339 3.664 -0.000 0.000 -0.000 3/16200 170.0 3.123 3.123 3.427 -0.000 0.000 -0.000 3/16200 180.0 2.934 2.934 3.220 -0.000 0.000 -0.000 3/16200 190.0 2.767 2.767 3.038 -0.000 0.000 -0.000 3/16200 200.0 2.618 2.618 2.875 -0.000 0.000 -0.000 3/16200 210.0 2.485 2.485 2.730 -0.000 0.000 -0.000 3/16200 220.0 2.365 2.365 2.599 -0.000 0.000 -0.000 3/16200 230.0 2.257 2.257 2.480 -0.000 0.000 -0.000 3/16200 240.0 2.158 2.158 2.372 -0.000 0.000 -0.000 3/16200 250.0 2.067 2.067 2.274 -0.000 0.000 -0.000 3/16200 260.0 1.984 1.984 2.183 -0.000 0.000 -0.000 3/16200 270.0 1.908 1.908 2.099 -0.000 0.000 -0.000 3/16200 280.0 1.837 1.837 2.022 -0.000 0.000 -0.000 3/16200 290.0 1.771 1.771 1.950 -0.000 0.000 -0.000 3/16200 300.0 1.710 1.710 1.884 -0.000 0.000 -0.000 3/16200 310.0 1.653 1.653 1.821 -0.000 0.000 -0.000 3/16200 320.0 1.600 1.600 1.763 -0.000 0.000 -0.000 3/16200 330.0 1.551 1.551 1.709 -0.000 0.000 -0.000 3/16200 340.0 1.504 1.504 1.657 -0.000 0.000 -0.000 3/16200 350.0 1.460 1.460 1.609 -0.000 0.000 -0.000 3/16200 360.0 1.418 1.418 1.564 -0.000 0.000 -0.000 3/16200 370.0 1.379 1.379 1.521 -0.000 0.000 -0.000 3/16200 380.0 1.342 1.342 1.480 -0.000 0.000 -0.000 3/16200 390.0 1.307 1.307 1.442 -0.000 0.000 -0.000 3/16200 400.0 1.274 1.274 1.405 -0.000 0.000 -0.000 3/16200 410.0 1.242 1.242 1.371 -0.000 0.000 -0.000 3/16200 420.0 1.212 1.212 1.338 -0.000 0.000 -0.000 3/16200 430.0 1.184 1.184 1.306 -0.000 0.000 -0.000 3/16200 440.0 1.156 1.156 1.276 -0.000 0.000 -0.000 3/16200 450.0 1.130 1.130 1.248 -0.000 0.000 -0.000 3/16200 460.0 1.105 1.105 1.220 -0.000 0.000 -0.000 3/16200 470.0 1.082 1.082 1.194 -0.000 0.000 -0.000 3/16200 480.0 1.059 1.059 1.169 -0.000 0.000 -0.000 3/16200 490.0 1.037 1.037 1.145 -0.000 0.000 -0.000 3/16200 500.0 1.016 1.016 1.122 -0.000 0.000 -0.000 3/16200 510.0 0.996 0.996 1.100 -0.000 0.000 -0.000 3/16200 520.0 0.977 0.977 1.079 -0.000 0.000 -0.000 3/16200 530.0 0.958 0.958 1.058 -0.000 0.000 -0.000 3/16200 540.0 0.940 0.940 1.038 -0.000 0.000 -0.000 3/16200 550.0 0.923 0.923 1.019 -0.000 0.000 -0.000 3/16200 560.0 0.906 0.906 1.001 -0.000 0.000 -0.000 3/16200 570.0 0.890 0.890 0.983 -0.000 0.000 -0.000 3/16200 580.0 0.875 0.875 0.966 -0.000 0.000 -0.000 3/16200 590.0 0.860 0.860 0.950 -0.000 0.000 -0.000 3/16200 600.0 0.845 0.845 0.934 -0.000 0.000 -0.000 3/16200 610.0 0.831 0.831 0.919 -0.000 0.000 -0.000 3/16200 620.0 0.818 0.818 0.904 -0.000 0.000 -0.000 3/16200 630.0 0.805 0.805 0.889 -0.000 0.000 -0.000 3/16200 640.0 0.792 0.792 0.875 -0.000 0.000 -0.000 3/16200 650.0 0.780 0.780 0.862 -0.000 0.000 -0.000 3/16200 660.0 0.768 0.768 0.849 -0.000 0.000 -0.000 3/16200 670.0 0.757 0.757 0.836 -0.000 0.000 -0.000 3/16200 680.0 0.745 0.745 0.824 -0.000 0.000 -0.000 3/16200 690.0 0.735 0.735 0.812 -0.000 0.000 -0.000 3/16200 700.0 0.724 0.724 0.800 -0.000 0.000 -0.000 3/16200 710.0 0.714 0.714 0.789 -0.000 0.000 -0.000 3/16200 720.0 0.704 0.704 0.778 -0.000 0.000 -0.000 3/16200 730.0 0.694 0.694 0.767 -0.000 0.000 -0.000 3/16200 740.0 0.685 0.685 0.757 -0.000 0.000 -0.000 3/16200 750.0 0.676 0.676 0.747 -0.000 0.000 -0.000 3/16200 760.0 0.667 0.667 0.737 -0.000 0.000 -0.000 3/16200 770.0 0.658 0.658 0.727 -0.000 0.000 -0.000 3/16200 780.0 0.649 0.649 0.718 -0.000 0.000 -0.000 3/16200 790.0 0.641 0.641 0.709 -0.000 0.000 -0.000 3/16200 800.0 0.633 0.633 0.700 -0.000 0.000 -0.000 3/16200 810.0 0.625 0.625 0.691 -0.000 0.000 -0.000 3/16200 820.0 0.618 0.618 0.683 -0.000 0.000 -0.000 3/16200 830.0 0.610 0.610 0.675 -0.000 0.000 -0.000 3/16200 840.0 0.603 0.603 0.667 -0.000 0.000 -0.000 3/16200 850.0 0.596 0.596 0.659 -0.000 0.000 -0.000 3/16200 860.0 0.589 0.589 0.651 -0.000 0.000 -0.000 3/16200 870.0 0.582 0.582 0.644 -0.000 0.000 -0.000 3/16200 880.0 0.575 0.575 0.636 -0.000 0.000 -0.000 3/16200 890.0 0.569 0.569 0.629 -0.000 0.000 -0.000 3/16200 900.0 0.563 0.563 0.622 -0.000 0.000 -0.000 3/16200 910.0 0.556 0.556 0.615 -0.000 0.000 -0.000 3/16200 920.0 0.550 0.550 0.609 -0.000 0.000 -0.000 3/16200 930.0 0.544 0.544 0.602 -0.000 0.000 -0.000 3/16200 940.0 0.539 0.539 0.596 -0.000 0.000 -0.000 3/16200 950.0 0.533 0.533 0.589 -0.000 0.000 -0.000 3/16200 960.0 0.527 0.527 0.583 -0.000 0.000 -0.000 3/16200 970.0 0.522 0.522 0.577 -0.000 0.000 -0.000 3/16200 980.0 0.517 0.517 0.571 -0.000 0.000 -0.000 3/16200 990.0 0.511 0.511 0.566 -0.000 0.000 -0.000 3/16200 1000.0 0.506 0.506 0.560 -0.000 0.000 -0.000 3/16200 Thermal conductivity related properties were written into "kappa-m1590.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:21:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|