----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:35:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.424090460000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.75158526690441 0.80266650165925 112.411 2 Cd 0.74841473309559 0.00000000000000 0.30266650165925 112.411 3 Cd 0.25158526690441 0.00000000000000 0.30266650165925 112.411 4 Cd 0.50000000000000 0.24841473309559 0.80266650165925 112.411 5 Cd 0.00000000000000 0.74841473309559 0.69733349834075 112.411 6 Cd 0.00000000000000 0.25158526690441 0.69733349834075 112.411 7 Cd 0.75158526690441 0.50000000000000 0.19733349834075 112.411 8 Cd 0.24841473309559 0.50000000000000 0.19733349834075 112.411 *9 F 0.28658722821345 0.28658722821345 0.50000000000000 18.998 10 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 11 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 12 F 0.71341277178655 0.71341277178655 0.50000000000000 18.998 13 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 14 F 0.28658722821345 0.71341277178655 0.50000000000000 18.998 15 F 0.71341277178655 0.28658722821345 0.50000000000000 18.998 16 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 *17 F 0.50000000000000 0.00000000000000 0.07297814082039 18.998 18 F 0.50000000000000 0.00000000000000 0.57297814082039 18.998 19 F 0.00000000000000 0.50000000000000 0.42702185917961 18.998 20 F 0.00000000000000 0.50000000000000 0.92702185917961 18.998 *21 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 22 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.424090460000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.75158526690441 0.80266650165925 112.411 > 1 2 Cd 0.74841473309559 0.00000000000000 0.30266650165925 112.411 > 2 3 Cd 0.25158526690441 0.00000000000000 0.30266650165925 112.411 > 3 4 Cd 0.50000000000000 0.24841473309559 0.80266650165925 112.411 > 4 5 Cd 0.00000000000000 0.74841473309559 0.69733349834075 112.411 > 5 6 Cd 0.00000000000000 0.25158526690441 0.69733349834075 112.411 > 6 7 Cd 0.75158526690441 0.50000000000000 0.19733349834075 112.411 > 7 8 Cd 0.24841473309559 0.50000000000000 0.19733349834075 112.411 > 8 *9 F 0.28658722821345 0.28658722821345 0.50000000000000 18.998 > 9 10 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 > 10 11 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 > 11 12 F 0.71341277178655 0.71341277178655 0.50000000000000 18.998 > 12 13 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 > 13 14 F 0.28658722821345 0.71341277178655 0.50000000000000 18.998 > 14 15 F 0.71341277178655 0.28658722821345 0.50000000000000 18.998 > 15 16 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 > 16 *17 F 0.50000000000000 0.00000000000000 0.07297814082039 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.57297814082039 18.998 > 18 19 F 0.00000000000000 0.50000000000000 0.42702185917961 18.998 > 19 20 F 0.00000000000000 0.50000000000000 0.92702185917961 18.998 > 20 *21 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 21 22 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.848180920000001 Atomic positions (fractional): *1 Cd 0.50000000000000 0.75158526690441 0.40133325082962 112.411 > 1 2 Cd 0.50000000000000 0.75158526690441 0.90133325082962 112.411 > 1 3 Cd 0.74841473309559 0.00000000000000 0.15133325082962 112.411 > 2 4 Cd 0.74841473309559 0.00000000000000 0.65133325082962 112.411 > 2 5 Cd 0.25158526690441 0.00000000000000 0.15133325082962 112.411 > 3 6 Cd 0.25158526690441 0.00000000000000 0.65133325082962 112.411 > 3 7 Cd 0.50000000000000 0.24841473309559 0.40133325082962 112.411 > 4 8 Cd 0.50000000000000 0.24841473309559 0.90133325082962 112.411 > 4 9 Cd 0.00000000000000 0.74841473309559 0.34866674917038 112.411 > 5 10 Cd 0.00000000000000 0.74841473309559 0.84866674917038 112.411 > 5 11 Cd 0.00000000000000 0.25158526690441 0.34866674917038 112.411 > 6 12 Cd 0.00000000000000 0.25158526690441 0.84866674917038 112.411 > 6 13 Cd 0.75158526690441 0.50000000000000 0.09866674917038 112.411 > 7 14 Cd 0.75158526690441 0.50000000000000 0.59866674917038 112.411 > 7 15 Cd 0.24841473309559 0.50000000000000 0.09866674917038 112.411 > 8 16 Cd 0.24841473309559 0.50000000000000 0.59866674917038 112.411 > 8 *17 F 0.28658722821345 0.28658722821345 0.25000000000000 18.998 > 9 18 F 0.28658722821345 0.28658722821345 0.75000000000000 18.998 > 9 19 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 > 10 20 F 0.21341277178655 0.78658722821345 0.50000000000000 18.998 > 10 21 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 > 11 22 F 0.78658722821345 0.21341277178655 0.50000000000000 18.998 > 11 23 F 0.71341277178655 0.71341277178655 0.25000000000000 18.998 > 12 24 F 0.71341277178655 0.71341277178655 0.75000000000000 18.998 > 12 25 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 > 13 26 F 0.21341277178655 0.21341277178655 0.50000000000000 18.998 > 13 27 F 0.28658722821345 0.71341277178655 0.25000000000000 18.998 > 14 28 F 0.28658722821345 0.71341277178655 0.75000000000000 18.998 > 14 29 F 0.71341277178655 0.28658722821345 0.25000000000000 18.998 > 15 30 F 0.71341277178655 0.28658722821345 0.75000000000000 18.998 > 15 31 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 > 16 32 F 0.78658722821345 0.78658722821345 0.50000000000000 18.998 > 16 *33 F 0.50000000000000 0.00000000000000 0.03648907041019 18.998 > 17 34 F 0.50000000000000 0.00000000000000 0.53648907041019 18.998 > 17 35 F 0.50000000000000 0.00000000000000 0.28648907041019 18.998 > 18 36 F 0.50000000000000 0.00000000000000 0.78648907041019 18.998 > 18 37 F 0.00000000000000 0.50000000000000 0.21351092958981 18.998 > 19 38 F 0.00000000000000 0.50000000000000 0.71351092958981 18.998 > 19 39 F 0.00000000000000 0.50000000000000 0.46351092958981 18.998 > 20 40 F 0.00000000000000 0.50000000000000 0.96351092958981 18.998 > 20 *41 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 21 42 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 21 43 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 22 44 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2253138 0.0000000 0.0000000 0.0000000 3.2253138 0.0000000 0.0000000 0.0000000 3.1552280 -------------------------- Born effective charges -------------------------- 1 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 -0.2450896 0.0000000 -0.2064599 2.3049805 2 Cd 2.3698192 0.0000000 0.2450896 0.0000000 2.3279074 0.0000000 0.2064599 0.0000000 2.3049805 3 Cd 2.3698192 0.0000000 -0.2450896 0.0000000 2.3279074 0.0000000 -0.2064599 0.0000000 2.3049805 4 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 0.2450896 0.0000000 0.2064599 2.3049805 5 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 -0.2450896 0.0000000 -0.2064599 2.3049805 6 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 0.2450896 0.0000000 0.2064599 2.3049805 7 Cd 2.3698192 0.0000000 0.2450896 0.0000000 2.3279074 0.0000000 0.2064599 0.0000000 2.3049805 8 Cd 2.3698192 0.0000000 -0.2450896 0.0000000 2.3279074 0.0000000 -0.2064599 0.0000000 2.3049805 9 F -1.2759958 -0.1190501 -0.1238682 -0.1190501 -1.2759958 0.1238682 -0.1403532 0.1403532 -1.3488372 10 F -1.2759958 0.1190501 -0.1238682 0.1190501 -1.2759958 -0.1238682 -0.1403532 -0.1403532 -1.3488372 11 F -1.2759958 0.1190501 0.1238682 0.1190501 -1.2759958 0.1238682 0.1403532 0.1403532 -1.3488372 12 F -1.2759958 -0.1190501 0.1238682 -0.1190501 -1.2759958 -0.1238682 0.1403532 -0.1403532 -1.3488372 13 F -1.2759958 -0.1190501 -0.1238682 -0.1190501 -1.2759958 0.1238682 -0.1403532 0.1403532 -1.3488372 14 F -1.2759958 0.1190501 -0.1238682 0.1190501 -1.2759958 -0.1238682 -0.1403532 -0.1403532 -1.3488372 15 F -1.2759958 0.1190501 0.1238682 0.1190501 -1.2759958 0.1238682 0.1403532 0.1403532 -1.3488372 16 F -1.2759958 -0.1190501 0.1238682 -0.1190501 -1.2759958 -0.1238682 0.1403532 -0.1403532 -1.3488372 17 F -1.2391323 0.0000000 0.0000000 0.0000000 -1.2544535 0.0000000 0.0000000 0.0000000 -1.2086782 18 F -1.2544535 0.0000000 0.0000000 0.0000000 -1.2391323 0.0000000 0.0000000 0.0000000 -1.2086782 19 F -1.2391323 0.0000000 0.0000000 0.0000000 -1.2544535 0.0000000 0.0000000 0.0000000 -1.2086782 20 F -1.2544535 0.0000000 0.0000000 0.0000000 -1.2391323 0.0000000 0.0000000 0.0000000 -1.2086782 21 O -1.7978845 0.0000000 0.0000000 0.0000000 -1.7978845 0.0000000 0.0000000 0.0000000 -1.4072166 22 O -1.7978845 0.0000000 0.0000000 0.0000000 -1.7978845 0.0000000 0.0000000 0.0000000 -1.4072166 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 330 Number of blocks in projector: 336 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: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 62 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 44 Use standard eigh solver. Tree of FC basis block matrices: - (330, 315), data: False |-- (44, 43), data: True |-- (62, 58), data: True |-- (112, 108), data: True |-- (112, 106), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.074 Solver_block: 200 / 240 - Time: 0.097 Solver_block: 240 / 240 - Time: 0.045 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.219 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 330 Number of blocks in projector: 336 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: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 62 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 44 Use standard eigh solver. Tree of FC basis block matrices: - (330, 315), data: False |-- (44, 43), data: True |-- (62, 58), data: True |-- (112, 108), data: True |-- (112, 106), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:35:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:35:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.424090460000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.75158526690441 0.80266650165925 112.411 2 Cd 0.74841473309559 0.00000000000000 0.30266650165925 112.411 3 Cd 0.25158526690441 0.00000000000000 0.30266650165925 112.411 4 Cd 0.50000000000000 0.24841473309559 0.80266650165925 112.411 5 Cd 0.00000000000000 0.74841473309559 0.69733349834075 112.411 6 Cd 0.00000000000000 0.25158526690441 0.69733349834075 112.411 7 Cd 0.75158526690441 0.50000000000000 0.19733349834075 112.411 8 Cd 0.24841473309559 0.50000000000000 0.19733349834075 112.411 9 F 0.28658722821345 0.28658722821345 0.50000000000000 18.998 10 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 11 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 12 F 0.71341277178655 0.71341277178655 0.50000000000000 18.998 13 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 14 F 0.28658722821345 0.71341277178655 0.50000000000000 18.998 15 F 0.71341277178655 0.28658722821345 0.50000000000000 18.998 16 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 17 F 0.50000000000000 0.00000000000000 0.07297814082039 18.998 18 F 0.50000000000000 0.00000000000000 0.57297814082039 18.998 19 F 0.00000000000000 0.50000000000000 0.42702185917961 18.998 20 F 0.00000000000000 0.50000000000000 0.92702185917961 18.998 21 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 22 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.848180920000001 Atomic positions (fractional): 1 Cd 0.50000000000000 0.75158526690441 0.40133325082962 112.411 > 1 2 Cd 0.50000000000000 0.75158526690441 0.90133325082962 112.411 > 1 3 Cd 0.74841473309559 0.00000000000000 0.15133325082962 112.411 > 3 4 Cd 0.74841473309559 0.00000000000000 0.65133325082962 112.411 > 3 5 Cd 0.25158526690441 0.00000000000000 0.15133325082962 112.411 > 5 6 Cd 0.25158526690441 0.00000000000000 0.65133325082962 112.411 > 5 7 Cd 0.50000000000000 0.24841473309559 0.40133325082962 112.411 > 7 8 Cd 0.50000000000000 0.24841473309559 0.90133325082962 112.411 > 7 9 Cd 0.00000000000000 0.74841473309559 0.34866674917038 112.411 > 9 10 Cd 0.00000000000000 0.74841473309559 0.84866674917038 112.411 > 9 11 Cd 0.00000000000000 0.25158526690441 0.34866674917038 112.411 > 11 12 Cd 0.00000000000000 0.25158526690441 0.84866674917038 112.411 > 11 13 Cd 0.75158526690441 0.50000000000000 0.09866674917038 112.411 > 13 14 Cd 0.75158526690441 0.50000000000000 0.59866674917038 112.411 > 13 15 Cd 0.24841473309559 0.50000000000000 0.09866674917038 112.411 > 15 16 Cd 0.24841473309559 0.50000000000000 0.59866674917038 112.411 > 15 17 F 0.28658722821345 0.28658722821345 0.25000000000000 18.998 > 17 18 F 0.28658722821345 0.28658722821345 0.75000000000000 18.998 > 17 19 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 > 19 20 F 0.21341277178655 0.78658722821345 0.50000000000000 18.998 > 19 21 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 > 21 22 F 0.78658722821345 0.21341277178655 0.50000000000000 18.998 > 21 23 F 0.71341277178655 0.71341277178655 0.25000000000000 18.998 > 23 24 F 0.71341277178655 0.71341277178655 0.75000000000000 18.998 > 23 25 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 > 25 26 F 0.21341277178655 0.21341277178655 0.50000000000000 18.998 > 25 27 F 0.28658722821345 0.71341277178655 0.25000000000000 18.998 > 27 28 F 0.28658722821345 0.71341277178655 0.75000000000000 18.998 > 27 29 F 0.71341277178655 0.28658722821345 0.25000000000000 18.998 > 29 30 F 0.71341277178655 0.28658722821345 0.75000000000000 18.998 > 29 31 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 > 31 32 F 0.78658722821345 0.78658722821345 0.50000000000000 18.998 > 31 33 F 0.50000000000000 0.00000000000000 0.03648907041019 18.998 > 33 34 F 0.50000000000000 0.00000000000000 0.53648907041019 18.998 > 33 35 F 0.50000000000000 0.00000000000000 0.28648907041019 18.998 > 35 36 F 0.50000000000000 0.00000000000000 0.78648907041019 18.998 > 35 37 F 0.00000000000000 0.50000000000000 0.21351092958981 18.998 > 37 38 F 0.00000000000000 0.50000000000000 0.71351092958981 18.998 > 37 39 F 0.00000000000000 0.50000000000000 0.46351092958981 18.998 > 39 40 F 0.00000000000000 0.50000000000000 0.96351092958981 18.998 > 39 41 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 41 42 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 41 43 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2253138 0.0000000 0.0000000 0.0000000 3.2253138 0.0000000 0.0000000 0.0000000 3.1552280 -------------------------- Born effective charges -------------------------- 1 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 -0.2450896 0.0000000 -0.2064599 2.3049805 2 Cd 2.3698192 0.0000000 0.2450896 0.0000000 2.3279074 0.0000000 0.2064599 0.0000000 2.3049805 3 Cd 2.3698192 0.0000000 -0.2450896 0.0000000 2.3279074 0.0000000 -0.2064599 0.0000000 2.3049805 4 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 0.2450896 0.0000000 0.2064599 2.3049805 5 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 -0.2450896 0.0000000 -0.2064599 2.3049805 6 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 0.2450896 0.0000000 0.2064599 2.3049805 7 Cd 2.3698192 0.0000000 0.2450896 0.0000000 2.3279074 0.0000000 0.2064599 0.0000000 2.3049805 8 Cd 2.3698192 0.0000000 -0.2450896 0.0000000 2.3279074 0.0000000 -0.2064599 0.0000000 2.3049805 9 F -1.2759958 -0.1190501 -0.1238682 -0.1190501 -1.2759958 0.1238682 -0.1403532 0.1403532 -1.3488372 10 F -1.2759958 0.1190501 -0.1238682 0.1190501 -1.2759958 -0.1238682 -0.1403532 -0.1403532 -1.3488372 11 F -1.2759958 0.1190501 0.1238682 0.1190501 -1.2759958 0.1238682 0.1403532 0.1403532 -1.3488372 12 F -1.2759958 -0.1190501 0.1238682 -0.1190501 -1.2759958 -0.1238682 0.1403532 -0.1403532 -1.3488372 13 F -1.2759958 -0.1190501 -0.1238682 -0.1190501 -1.2759958 0.1238682 -0.1403532 0.1403532 -1.3488372 14 F -1.2759958 0.1190501 -0.1238682 0.1190501 -1.2759958 -0.1238682 -0.1403532 -0.1403532 -1.3488372 15 F -1.2759958 0.1190501 0.1238682 0.1190501 -1.2759958 0.1238682 0.1403532 0.1403532 -1.3488372 16 F -1.2759958 -0.1190501 0.1238682 -0.1190501 -1.2759958 -0.1238682 0.1403532 -0.1403532 -1.3488372 17 F -1.2391323 0.0000000 0.0000000 0.0000000 -1.2544535 0.0000000 0.0000000 0.0000000 -1.2086782 18 F -1.2544535 0.0000000 0.0000000 0.0000000 -1.2391323 0.0000000 0.0000000 0.0000000 -1.2086782 19 F -1.2391323 0.0000000 0.0000000 0.0000000 -1.2544535 0.0000000 0.0000000 0.0000000 -1.2086782 20 F -1.2544535 0.0000000 0.0000000 0.0000000 -1.2391323 0.0000000 0.0000000 0.0000000 -1.2086782 21 O -1.7978845 0.0000000 0.0000000 0.0000000 -1.7978845 0.0000000 0.0000000 0.0000000 -1.4072166 22 O -1.7978845 0.0000000 0.0000000 0.0000000 -1.7978845 0.0000000 0.0000000 0.0000000 -1.4072166 ---------------------------------------------------------------------------- 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 0.0000 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000004 (yzy) 0.00000004 (yzy) 0.00000004 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:35:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:35:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.424090460000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.75158526690441 0.80266650165925 112.411 2 Cd 0.74841473309559 0.00000000000000 0.30266650165925 112.411 3 Cd 0.25158526690441 0.00000000000000 0.30266650165925 112.411 4 Cd 0.50000000000000 0.24841473309559 0.80266650165925 112.411 5 Cd 0.00000000000000 0.74841473309559 0.69733349834075 112.411 6 Cd 0.00000000000000 0.25158526690441 0.69733349834075 112.411 7 Cd 0.75158526690441 0.50000000000000 0.19733349834075 112.411 8 Cd 0.24841473309559 0.50000000000000 0.19733349834075 112.411 9 F 0.28658722821345 0.28658722821345 0.50000000000000 18.998 10 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 11 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 12 F 0.71341277178655 0.71341277178655 0.50000000000000 18.998 13 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 14 F 0.28658722821345 0.71341277178655 0.50000000000000 18.998 15 F 0.71341277178655 0.28658722821345 0.50000000000000 18.998 16 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 17 F 0.50000000000000 0.00000000000000 0.07297814082039 18.998 18 F 0.50000000000000 0.00000000000000 0.57297814082039 18.998 19 F 0.00000000000000 0.50000000000000 0.42702185917961 18.998 20 F 0.00000000000000 0.50000000000000 0.92702185917961 18.998 21 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 22 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.516270200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.516270200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.848180920000001 Atomic positions (fractional): 1 Cd 0.50000000000000 0.75158526690441 0.40133325082962 112.411 > 1 2 Cd 0.50000000000000 0.75158526690441 0.90133325082962 112.411 > 1 3 Cd 0.74841473309559 0.00000000000000 0.15133325082962 112.411 > 3 4 Cd 0.74841473309559 0.00000000000000 0.65133325082962 112.411 > 3 5 Cd 0.25158526690441 0.00000000000000 0.15133325082962 112.411 > 5 6 Cd 0.25158526690441 0.00000000000000 0.65133325082962 112.411 > 5 7 Cd 0.50000000000000 0.24841473309559 0.40133325082962 112.411 > 7 8 Cd 0.50000000000000 0.24841473309559 0.90133325082962 112.411 > 7 9 Cd 0.00000000000000 0.74841473309559 0.34866674917038 112.411 > 9 10 Cd 0.00000000000000 0.74841473309559 0.84866674917038 112.411 > 9 11 Cd 0.00000000000000 0.25158526690441 0.34866674917038 112.411 > 11 12 Cd 0.00000000000000 0.25158526690441 0.84866674917038 112.411 > 11 13 Cd 0.75158526690441 0.50000000000000 0.09866674917038 112.411 > 13 14 Cd 0.75158526690441 0.50000000000000 0.59866674917038 112.411 > 13 15 Cd 0.24841473309559 0.50000000000000 0.09866674917038 112.411 > 15 16 Cd 0.24841473309559 0.50000000000000 0.59866674917038 112.411 > 15 17 F 0.28658722821345 0.28658722821345 0.25000000000000 18.998 > 17 18 F 0.28658722821345 0.28658722821345 0.75000000000000 18.998 > 17 19 F 0.21341277178655 0.78658722821345 0.00000000000000 18.998 > 19 20 F 0.21341277178655 0.78658722821345 0.50000000000000 18.998 > 19 21 F 0.78658722821345 0.21341277178655 0.00000000000000 18.998 > 21 22 F 0.78658722821345 0.21341277178655 0.50000000000000 18.998 > 21 23 F 0.71341277178655 0.71341277178655 0.25000000000000 18.998 > 23 24 F 0.71341277178655 0.71341277178655 0.75000000000000 18.998 > 23 25 F 0.21341277178655 0.21341277178655 0.00000000000000 18.998 > 25 26 F 0.21341277178655 0.21341277178655 0.50000000000000 18.998 > 25 27 F 0.28658722821345 0.71341277178655 0.25000000000000 18.998 > 27 28 F 0.28658722821345 0.71341277178655 0.75000000000000 18.998 > 27 29 F 0.71341277178655 0.28658722821345 0.25000000000000 18.998 > 29 30 F 0.71341277178655 0.28658722821345 0.75000000000000 18.998 > 29 31 F 0.78658722821345 0.78658722821345 0.00000000000000 18.998 > 31 32 F 0.78658722821345 0.78658722821345 0.50000000000000 18.998 > 31 33 F 0.50000000000000 0.00000000000000 0.03648907041019 18.998 > 33 34 F 0.50000000000000 0.00000000000000 0.53648907041019 18.998 > 33 35 F 0.50000000000000 0.00000000000000 0.28648907041019 18.998 > 35 36 F 0.50000000000000 0.00000000000000 0.78648907041019 18.998 > 35 37 F 0.00000000000000 0.50000000000000 0.21351092958981 18.998 > 37 38 F 0.00000000000000 0.50000000000000 0.71351092958981 18.998 > 37 39 F 0.00000000000000 0.50000000000000 0.46351092958981 18.998 > 39 40 F 0.00000000000000 0.50000000000000 0.96351092958981 18.998 > 39 41 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 41 42 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 41 43 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2253138 0.0000000 0.0000000 0.0000000 3.2253138 0.0000000 0.0000000 0.0000000 3.1552280 -------------------------- Born effective charges -------------------------- 1 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 -0.2450896 0.0000000 -0.2064599 2.3049805 2 Cd 2.3698192 0.0000000 0.2450896 0.0000000 2.3279074 0.0000000 0.2064599 0.0000000 2.3049805 3 Cd 2.3698192 0.0000000 -0.2450896 0.0000000 2.3279074 0.0000000 -0.2064599 0.0000000 2.3049805 4 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 0.2450896 0.0000000 0.2064599 2.3049805 5 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 -0.2450896 0.0000000 -0.2064599 2.3049805 6 Cd 2.3279074 0.0000000 0.0000000 0.0000000 2.3698192 0.2450896 0.0000000 0.2064599 2.3049805 7 Cd 2.3698192 0.0000000 0.2450896 0.0000000 2.3279074 0.0000000 0.2064599 0.0000000 2.3049805 8 Cd 2.3698192 0.0000000 -0.2450896 0.0000000 2.3279074 0.0000000 -0.2064599 0.0000000 2.3049805 9 F -1.2759958 -0.1190501 -0.1238682 -0.1190501 -1.2759958 0.1238682 -0.1403532 0.1403532 -1.3488372 10 F -1.2759958 0.1190501 -0.1238682 0.1190501 -1.2759958 -0.1238682 -0.1403532 -0.1403532 -1.3488372 11 F -1.2759958 0.1190501 0.1238682 0.1190501 -1.2759958 0.1238682 0.1403532 0.1403532 -1.3488372 12 F -1.2759958 -0.1190501 0.1238682 -0.1190501 -1.2759958 -0.1238682 0.1403532 -0.1403532 -1.3488372 13 F -1.2759958 -0.1190501 -0.1238682 -0.1190501 -1.2759958 0.1238682 -0.1403532 0.1403532 -1.3488372 14 F -1.2759958 0.1190501 -0.1238682 0.1190501 -1.2759958 -0.1238682 -0.1403532 -0.1403532 -1.3488372 15 F -1.2759958 0.1190501 0.1238682 0.1190501 -1.2759958 0.1238682 0.1403532 0.1403532 -1.3488372 16 F -1.2759958 -0.1190501 0.1238682 -0.1190501 -1.2759958 -0.1238682 0.1403532 -0.1403532 -1.3488372 17 F -1.2391323 0.0000000 0.0000000 0.0000000 -1.2544535 0.0000000 0.0000000 0.0000000 -1.2086782 18 F -1.2544535 0.0000000 0.0000000 0.0000000 -1.2391323 0.0000000 0.0000000 0.0000000 -1.2086782 19 F -1.2391323 0.0000000 0.0000000 0.0000000 -1.2544535 0.0000000 0.0000000 0.0000000 -1.2086782 20 F -1.2544535 0.0000000 0.0000000 0.0000000 -1.2391323 0.0000000 0.0000000 0.0000000 -1.2086782 21 O -1.7978845 0.0000000 0.0000000 0.0000000 -1.7978845 0.0000000 0.0000000 0.0000000 -1.4072166 22 O -1.7978845 0.0000000 0.0000000 0.0000000 -1.7978845 0.0000000 0.0000000 0.0000000 -1.4072166 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yzy) 0.00000004 (yzy) 0.00000004 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.225 ( -0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 -0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 -0.000) 0.000 2.771 ( 0.000 -0.000 -0.000) 0.000 2.771 ( 0.000 -0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 -0.000 -0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 -0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.323 ( -0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 -0.000) 0.000 4.072 ( -0.000 0.000 0.000) 0.000 4.295 ( 0.000 -0.000 0.000) 0.000 4.358 ( -0.000 0.000 -0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 -0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.772 ( -0.000 0.000 -0.000) 0.000 4.772 ( -0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 -0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 -0.000 -0.000) 0.000 5.882 ( 0.000 -0.000 0.000) 0.000 6.041 ( 0.000 0.000 -0.000) 0.000 6.081 ( 0.000 -0.000 -0.000) 0.000 6.081 ( -0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.554 ( 0.000 0.000 0.000) 0.000 6.554 ( 0.000 -0.000 -0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.776 ( -0.000 0.000 0.000) 0.000 6.883 ( -0.000 0.000 -0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 -0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 7.836 ( -0.000 0.000 -0.000) 0.000 8.667 ( 0.000 0.000 -0.000) 0.000 8.695 ( 0.000 0.000 -0.000) 0.000 9.516 ( 0.000 0.000 0.000) 0.000 9.516 ( 0.000 0.000 0.000) 0.000 9.759 ( 0.000 0.000 0.000) 0.000 9.873 ( 0.000 0.000 -0.000) 0.000 10.059 ( 0.000 -0.000 -0.000) 0.000 11.320 ( 0.000 0.000 0.000) 0.000 11.349 ( -0.000 0.000 -0.000) 0.000 11.889 ( 0.000 0.000 -0.000) 0.000 11.889 ( 0.000 0.000 -0.000) 0.000 11.904 ( -0.000 0.000 0.000) 0.000 11.904 ( -0.000 0.000 -0.000) 0.000 12.088 ( 0.000 -0.000 0.000) 0.000 12.251 ( 0.000 0.000 -0.000) 0.000 14.247 ( 0.000 -0.000 0.000) 0.000 14.247 ( -0.000 0.000 -0.000) 0.000 14.489 ( 0.000 -0.000 0.000) 0.000 14.489 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 21.435 0.000 0.000) 21.435 0.447 ( 23.094 0.000 0.000) 23.094 0.844 ( 43.463 0.000 0.000) 43.463 2.065 ( -9.959 0.000 0.000) 9.959 2.258 ( 3.319 0.000 0.000) 3.319 2.288 ( 2.774 0.000 0.000) 2.774 2.377 ( 6.535 0.000 0.000) 6.535 2.649 ( -16.401 0.000 0.000) 16.401 2.727 ( -1.706 0.000 0.000) 1.706 2.764 ( -0.892 0.000 0.000) 0.892 2.867 ( -3.535 0.000 0.000) 3.535 3.098 ( -1.221 0.000 0.000) 1.221 3.229 ( 0.202 0.000 0.000) 0.202 3.270 ( -5.074 0.000 0.000) 5.074 3.320 ( -0.481 0.000 0.000) 0.481 3.338 ( 1.010 0.000 0.000) 1.010 3.983 ( 20.327 0.000 0.000) 20.327 4.001 ( -8.385 0.000 0.000) 8.385 4.127 ( 5.787 0.000 0.000) 5.787 4.241 ( -5.383 0.000 0.000) 5.383 4.350 ( 0.716 0.000 0.000) 0.716 4.434 ( -2.019 0.000 0.000) 2.019 4.443 ( 2.136 0.000 0.000) 2.136 4.568 ( 2.359 0.000 0.000) 2.359 4.609 ( 8.320 0.000 0.000) 8.320 4.814 ( 4.472 0.000 0.000) 4.472 4.831 ( 5.555 0.000 0.000) 5.555 5.071 ( 3.696 0.000 0.000) 3.696 5.105 ( -4.849 0.000 0.000) 4.849 5.761 ( -3.802 0.000 0.000) 3.802 5.835 ( -4.413 0.000 0.000) 4.413 5.880 ( -0.615 0.000 0.000) 0.615 6.034 ( -6.064 0.000 0.000) 6.064 6.049 ( 1.331 0.000 0.000) 1.331 6.156 ( -2.126 0.000 0.000) 2.126 6.301 ( 4.060 0.000 0.000) 4.060 6.505 ( -5.132 0.000 0.000) 5.132 6.573 ( 1.599 0.000 0.000) 1.599 6.709 ( 3.272 0.000 0.000) 3.272 6.837 ( 6.013 0.000 0.000) 6.013 6.860 ( -2.159 0.000 0.000) 2.159 7.324 ( -9.124 0.000 0.000) 9.124 7.693 ( 6.650 0.000 0.000) 6.650 7.748 ( -8.511 0.000 0.000) 8.511 7.802 ( -3.657 0.000 0.000) 3.657 7.847 ( 2.483 0.000 0.000) 2.483 8.567 ( -11.429 0.000 0.000) 11.429 8.647 ( -3.611 0.000 0.000) 3.611 9.454 ( -3.626 0.000 0.000) 3.626 9.618 ( 8.891 0.000 0.000) 8.891 9.771 ( 0.945 0.000 0.000) 0.945 9.892 ( 1.779 0.000 0.000) 1.779 9.979 ( 0.151 0.000 0.000) 0.151 10.131 ( 5.565 0.000 0.000) 5.565 11.317 ( -0.246 0.000 0.000) 0.246 11.347 ( -0.229 0.000 0.000) 0.229 11.817 ( -5.186 0.000 0.000) 5.186 11.884 ( -0.514 0.000 0.000) 0.514 11.898 ( -0.545 0.000 0.000) 0.545 12.041 ( -3.858 0.000 0.000) 3.858 12.163 ( 5.737 0.000 0.000) 5.737 12.281 ( 2.542 0.000 0.000) 2.542 14.258 ( 1.115 0.000 0.000) 1.115 14.475 ( -1.357 0.000 0.000) 1.357 14.529 ( 4.084 0.000 0.000) 4.084 15.048 ( -2.352 0.000 0.000) 2.352 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 22.781 0.000 0.000) 22.781 0.871 ( 21.317 0.000 0.000) 21.317 1.626 ( 37.543 0.000 0.000) 37.543 1.851 ( -12.685 0.000 0.000) 12.685 2.238 ( -23.727 0.000 0.000) 23.727 2.337 ( 4.431 0.000 0.000) 4.431 2.365 ( 5.255 0.000 0.000) 5.255 2.492 ( 5.590 0.000 0.000) 5.590 2.678 ( -3.532 0.000 0.000) 3.532 2.734 ( -2.342 0.000 0.000) 2.342 2.834 ( -0.679 0.000 0.000) 0.679 3.048 ( -2.643 0.000 0.000) 2.643 3.158 ( -5.994 0.000 0.000) 5.994 3.236 ( 0.525 0.000 0.000) 0.525 3.302 ( -1.355 0.000 0.000) 1.355 3.476 ( 11.720 0.000 0.000) 11.720 3.723 ( -20.205 0.000 0.000) 20.205 4.141 ( -6.054 0.000 0.000) 6.054 4.285 ( 10.119 0.000 0.000) 10.119 4.355 ( 16.598 0.000 0.000) 16.598 4.373 ( 1.630 0.000 0.000) 1.630 4.398 ( -1.186 0.000 0.000) 1.186 4.478 ( 1.490 0.000 0.000) 1.490 4.594 ( 1.232 0.000 0.000) 1.232 4.783 ( 8.726 0.000 0.000) 8.726 4.947 ( 9.502 0.000 0.000) 9.502 4.966 ( 8.182 0.000 0.000) 8.182 4.976 ( -8.520 0.000 0.000) 8.520 5.175 ( 6.130 0.000 0.000) 6.130 5.646 ( -8.677 0.000 0.000) 8.677 5.746 ( -4.067 0.000 0.000) 4.067 5.852 ( -1.794 0.000 0.000) 1.794 5.876 ( -8.859 0.000 0.000) 8.859 6.078 ( -6.080 0.000 0.000) 6.080 6.106 ( 4.395 0.000 0.000) 4.395 6.375 ( -7.615 0.000 0.000) 7.615 6.415 ( 6.729 0.000 0.000) 6.729 6.598 ( 0.634 0.000 0.000) 0.634 6.816 ( -1.774 0.000 0.000) 1.774 6.821 ( 8.580 0.000 0.000) 8.580 6.994 ( 10.406 0.000 0.000) 10.406 7.141 ( -9.877 0.000 0.000) 9.877 7.543 ( -12.543 0.000 0.000) 12.543 7.689 ( -8.531 0.000 0.000) 8.531 7.825 ( 7.449 0.000 0.000) 7.449 7.913 ( 4.317 0.000 0.000) 4.317 8.334 ( -11.852 0.000 0.000) 11.852 8.489 ( -12.483 0.000 0.000) 12.483 9.459 ( 4.251 0.000 0.000) 4.251 9.772 ( -1.530 0.000 0.000) 1.530 9.791 ( 8.240 0.000 0.000) 8.240 9.931 ( 1.950 0.000 0.000) 1.950 10.003 ( 2.936 0.000 0.000) 2.936 10.207 ( 1.523 0.000 0.000) 1.523 11.312 ( -0.196 0.000 0.000) 0.196 11.338 ( -0.732 0.000 0.000) 0.732 11.746 ( -1.599 0.000 0.000) 1.599 11.872 ( -0.559 0.000 0.000) 0.559 11.885 ( -0.803 0.000 0.000) 0.803 11.951 ( -5.340 0.000 0.000) 5.340 12.266 ( 4.739 0.000 0.000) 4.739 12.329 ( 2.189 0.000 0.000) 2.189 14.289 ( 2.078 0.000 0.000) 2.078 14.439 ( -2.379 0.000 0.000) 2.379 14.632 ( 6.406 0.000 0.000) 6.406 14.983 ( -4.416 0.000 0.000) 4.416 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 18.759 0.000 0.000) 18.759 1.267 ( 24.263 0.000 0.000) 24.263 1.581 ( -15.766 0.000 0.000) 15.766 1.735 ( -24.314 0.000 0.000) 24.314 2.250 ( 19.941 0.000 0.000) 19.941 2.398 ( 0.688 0.000 0.000) 0.688 2.478 ( 6.340 0.000 0.000) 6.340 2.591 ( 4.810 0.000 0.000) 4.810 2.593 ( -5.401 0.000 0.000) 5.401 2.674 ( -3.869 0.000 0.000) 3.869 2.895 ( 10.659 0.000 0.000) 10.659 3.025 ( 0.439 0.000 0.000) 0.439 3.063 ( -3.706 0.000 0.000) 3.706 3.250 ( 1.007 0.000 0.000) 1.007 3.274 ( -1.455 0.000 0.000) 1.455 3.278 ( -25.037 0.000 0.000) 25.037 3.730 ( 13.983 0.000 0.000) 13.983 3.977 ( -11.266 0.000 0.000) 11.266 4.398 ( 1.036 0.000 0.000) 1.036 4.415 ( 0.793 0.000 0.000) 0.793 4.417 ( 2.966 0.000 0.000) 2.966 4.473 ( -1.931 0.000 0.000) 1.931 4.568 ( 10.364 0.000 0.000) 10.364 4.739 ( 11.483 0.000 0.000) 11.483 4.787 ( -11.232 0.000 0.000) 11.232 4.874 ( -1.060 0.000 0.000) 1.060 5.129 ( 8.534 0.000 0.000) 8.534 5.166 ( 13.197 0.000 0.000) 13.197 5.236 ( -1.211 0.000 0.000) 1.211 5.428 ( -13.580 0.000 0.000) 13.580 5.703 ( -0.100 0.000 0.000) 0.100 5.745 ( -4.522 0.000 0.000) 4.522 5.850 ( 2.403 0.000 0.000) 2.403 5.945 ( -6.954 0.000 0.000) 6.954 6.186 ( 3.425 0.000 0.000) 3.425 6.253 ( -4.658 0.000 0.000) 4.658 6.527 ( 4.673 0.000 0.000) 4.673 6.588 ( -1.807 0.000 0.000) 1.807 6.827 ( 3.667 0.000 0.000) 3.667 6.952 ( -8.089 0.000 0.000) 8.089 7.032 ( 11.821 0.000 0.000) 11.821 7.224 ( 13.391 0.000 0.000) 13.391 7.288 ( -13.911 0.000 0.000) 13.911 7.481 ( -12.901 0.000 0.000) 12.901 7.992 ( 10.499 0.000 0.000) 10.499 8.009 ( 5.856 0.000 0.000) 5.856 8.142 ( -8.303 0.000 0.000) 8.303 8.226 ( -13.867 0.000 0.000) 13.867 9.578 ( 7.159 0.000 0.000) 7.159 9.703 ( -5.522 0.000 0.000) 5.522 9.911 ( 4.202 0.000 0.000) 4.202 9.951 ( -0.216 0.000 0.000) 0.216 10.089 ( 5.466 0.000 0.000) 5.466 10.183 ( -3.707 0.000 0.000) 3.707 11.312 ( 0.243 0.000 0.000) 0.243 11.322 ( -0.799 0.000 0.000) 0.799 11.763 ( 3.084 0.000 0.000) 3.084 11.847 ( -5.323 0.000 0.000) 5.323 11.866 ( -0.054 0.000 0.000) 0.054 11.871 ( -0.567 0.000 0.000) 0.567 12.334 ( 2.371 0.000 0.000) 2.371 12.354 ( 0.263 0.000 0.000) 0.263 14.335 ( 2.713 0.000 0.000) 2.713 14.389 ( -2.847 0.000 0.000) 2.847 14.760 ( 6.807 0.000 0.000) 6.807 14.883 ( -5.978 0.000 0.000) 5.978 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 8.841 8.841 0.000) 12.503 0.559 ( 14.592 14.592 0.000) 20.636 1.294 ( 32.834 32.834 0.000) 46.434 2.048 ( -7.811 -7.811 0.000) 11.046 2.124 ( -0.986 -0.986 0.000) 1.395 2.363 ( 2.958 2.958 0.000) 4.183 2.478 ( 8.103 8.103 0.000) 11.459 2.608 ( -8.242 -8.242 0.000) 11.656 2.639 ( -9.001 -9.001 0.000) 12.729 2.711 ( -2.568 -2.568 0.000) 3.631 2.888 ( -8.612 -8.612 0.000) 12.179 2.922 ( 4.017 4.017 0.000) 5.680 3.095 ( -10.457 -10.457 0.000) 14.788 3.230 ( 3.462 3.462 0.000) 4.896 3.445 ( 5.353 5.353 0.000) 7.570 3.653 ( 9.928 9.928 0.000) 14.041 3.984 ( 9.403 9.403 0.000) 13.298 4.014 ( -1.527 -1.527 0.000) 2.159 4.106 ( -0.950 -0.950 0.000) 1.343 4.238 ( -2.492 -2.492 0.000) 3.525 4.310 ( -0.730 -0.730 0.000) 1.033 4.427 ( -0.404 -0.404 0.000) 0.571 4.430 ( -1.985 -1.985 0.000) 2.807 4.509 ( -2.120 -2.120 0.000) 2.999 4.671 ( 4.952 4.952 0.000) 7.003 4.866 ( 5.116 5.116 0.000) 7.235 4.895 ( 6.840 6.840 0.000) 9.673 5.005 ( -4.249 -4.249 0.000) 6.009 5.195 ( 4.553 4.553 0.000) 6.439 5.732 ( -3.155 -3.155 0.000) 4.462 5.782 ( -5.317 -5.317 0.000) 7.519 5.884 ( 0.398 0.398 0.000) 0.563 5.920 ( -8.274 -8.274 0.000) 11.701 6.057 ( 1.188 1.188 0.000) 1.679 6.098 ( -8.997 -8.997 0.000) 12.724 6.224 ( 0.870 0.870 0.000) 1.231 6.452 ( 3.678 3.678 0.000) 5.201 6.585 ( 1.035 1.035 0.000) 1.463 6.748 ( 4.242 4.242 0.000) 5.999 6.836 ( -2.319 -2.319 0.000) 3.280 7.120 ( 9.308 9.308 0.000) 13.164 7.240 ( -7.348 -7.348 0.000) 10.392 7.649 ( -7.932 -7.932 0.000) 11.218 7.757 ( 5.624 5.624 0.000) 7.954 7.791 ( -1.283 -1.283 0.000) 1.815 7.806 ( -1.833 -1.833 0.000) 2.593 8.419 ( -12.871 -12.871 0.000) 18.202 8.652 ( -1.125 -1.125 0.000) 1.591 9.467 ( -0.557 -0.557 0.000) 0.787 9.666 ( 6.728 6.728 0.000) 9.515 9.801 ( 2.025 2.025 0.000) 2.863 9.910 ( 1.739 1.739 0.000) 2.459 9.955 ( -1.398 -1.398 0.000) 1.978 10.172 ( 3.119 3.119 0.000) 4.412 11.312 ( -0.396 -0.396 0.000) 0.559 11.344 ( -0.350 -0.350 0.000) 0.495 11.800 ( -2.708 -2.708 0.000) 3.829 11.834 ( -2.457 -2.457 0.000) 3.474 11.893 ( -0.951 -0.951 0.000) 1.346 12.027 ( -2.746 -2.746 0.000) 3.883 12.229 ( 5.448 5.448 0.000) 7.704 12.303 ( 2.861 2.861 0.000) 4.046 14.246 ( -0.062 -0.062 0.000) 0.088 14.451 ( -1.937 -1.937 0.000) 2.739 14.580 ( 4.552 4.552 0.000) 6.438 15.059 ( -0.581 -0.581 0.000) 0.822 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 22.284 -10.573 0.000) 24.665 0.894 ( 19.837 7.606 0.000) 21.245 1.812 ( -14.646 -5.255 0.000) 15.560 1.920 ( 29.753 24.544 0.000) 38.570 2.186 ( 4.952 -6.820 0.000) 8.428 2.240 ( -21.459 0.526 0.000) 21.465 2.431 ( 4.166 2.508 0.000) 4.863 2.594 ( -0.837 -12.200 0.000) 12.229 2.628 ( 7.220 10.580 0.000) 12.809 2.636 ( -4.313 -7.103 0.000) 8.310 2.799 ( -2.505 -8.275 0.000) 8.646 2.916 ( -7.785 -14.751 0.000) 16.680 2.976 ( 1.219 9.404 0.000) 9.483 3.345 ( 7.818 1.695 0.000) 8.000 3.496 ( -0.220 9.666 0.000) 9.668 3.707 ( 2.141 20.982 0.000) 21.091 3.808 ( -17.339 8.284 0.000) 19.216 4.130 ( -2.335 -1.602 0.000) 2.832 4.223 ( 5.031 -6.138 0.000) 7.936 4.313 ( 17.685 -4.118 0.000) 18.159 4.324 ( 1.009 -3.565 0.000) 3.705 4.368 ( -2.730 -3.121 0.000) 4.146 4.436 ( 0.831 -3.974 0.000) 4.060 4.495 ( 0.026 -8.501 0.000) 8.501 4.771 ( 5.562 -1.131 0.000) 5.676 4.887 ( -8.134 -6.041 0.000) 10.132 4.999 ( 7.922 5.801 0.000) 9.819 5.072 ( 11.269 9.120 0.000) 14.497 5.278 ( 3.617 6.818 0.000) 7.718 5.632 ( -7.516 -1.437 0.000) 7.652 5.663 ( -6.187 -7.600 0.000) 9.800 5.751 ( -7.871 -9.818 0.000) 12.583 5.887 ( 0.118 2.618 0.000) 2.621 6.033 ( -0.864 -14.242 0.000) 14.268 6.099 ( 2.779 -0.828 0.000) 2.900 6.167 ( -4.999 3.041 0.000) 5.851 6.564 ( 5.634 4.135 0.000) 6.988 6.605 ( 0.965 1.088 0.000) 1.454 6.788 ( -2.142 -2.843 0.000) 3.559 6.862 ( 6.981 2.515 0.000) 7.421 7.070 ( -6.255 0.406 0.000) 6.268 7.212 ( 1.023 9.825 0.000) 9.878 7.480 ( -9.448 -4.682 0.000) 10.544 7.707 ( -8.917 -0.514 0.000) 8.931 7.797 ( 2.871 -2.416 0.000) 3.752 7.921 ( 9.540 2.284 0.000) 9.809 8.167 ( -11.930 -12.193 0.000) 17.059 8.561 ( -8.631 3.604 0.000) 9.353 9.482 ( 3.441 1.405 0.000) 3.717 9.808 ( -2.295 3.373 0.000) 4.079 9.822 ( 7.885 3.667 0.000) 8.696 9.932 ( 1.330 -0.480 0.000) 1.414 9.979 ( 3.733 -1.769 0.000) 4.131 10.208 ( 0.024 -0.161 0.000) 0.163 11.305 ( -0.280 -0.631 0.000) 0.690 11.333 ( -0.901 -0.638 0.000) 1.104 11.743 ( -1.605 -0.284 0.000) 1.630 11.817 ( -0.218 -4.437 0.000) 4.443 11.865 ( -1.864 -1.823 0.000) 2.608 11.947 ( -5.088 -1.250 0.000) 5.240 12.330 ( 4.695 5.521 0.000) 7.247 12.367 ( 3.149 3.762 0.000) 4.907 14.263 ( 1.665 -1.831 0.000) 2.475 14.408 ( -2.547 -2.684 0.000) 3.701 14.687 ( 6.350 4.955 0.000) 8.055 15.016 ( -3.684 2.202 0.000) 4.292 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 20.436 -11.765 0.000) 23.581 1.286 ( 18.832 1.104 0.000) 18.864 1.516 ( -14.085 -5.582 0.000) 15.150 1.764 ( -23.500 2.654 0.000) 23.649 2.288 ( 5.287 -6.110 0.000) 8.080 2.339 ( 4.106 4.538 0.000) 6.120 2.513 ( 4.122 0.696 0.000) 4.180 2.575 ( -2.444 -5.375 0.000) 5.905 2.662 ( 7.883 0.891 0.000) 7.933 2.717 ( 0.628 3.883 0.000) 3.933 2.796 ( 4.353 -7.012 0.000) 8.253 2.831 ( -0.261 -7.018 0.000) 7.023 3.002 ( 5.362 9.439 0.000) 10.856 3.328 ( -20.838 6.515 0.000) 21.833 3.472 ( 4.724 9.319 0.000) 10.448 3.547 ( -5.084 15.065 0.000) 15.900 3.815 ( 9.112 11.235 0.000) 14.466 4.005 ( -9.418 3.757 0.000) 10.140 4.322 ( 1.893 -7.762 0.000) 7.990 4.331 ( -0.520 -6.543 0.000) 6.564 4.365 ( 3.082 -6.635 0.000) 7.316 4.419 ( -2.522 -6.084 0.000) 6.586 4.489 ( 7.141 -6.569 0.000) 9.703 4.631 ( 2.049 -9.330 0.000) 9.553 4.744 ( 0.465 -3.443 0.000) 3.474 4.841 ( -0.608 -3.151 0.000) 3.209 5.138 ( 7.046 3.636 0.000) 7.929 5.271 ( -5.261 2.724 0.000) 5.924 5.298 ( 11.490 8.967 0.000) 14.575 5.479 ( -7.879 4.386 0.000) 9.017 5.590 ( -0.528 -9.480 0.000) 9.495 5.636 ( -4.564 -8.748 0.000) 9.867 5.910 ( 2.716 3.746 0.000) 4.627 5.986 ( -4.478 -1.389 0.000) 4.689 6.108 ( -0.046 -6.850 0.000) 6.850 6.126 ( -0.473 -5.780 0.000) 5.799 6.621 ( 0.608 4.154 0.000) 4.198 6.622 ( 0.794 7.000 0.000) 7.045 6.789 ( 3.036 -3.609 0.000) 4.716 6.883 ( -5.127 -5.882 0.000) 7.803 7.104 ( 9.228 5.421 0.000) 10.703 7.279 ( 7.541 4.065 0.000) 8.567 7.295 ( -10.040 0.693 0.000) 10.064 7.487 ( -12.861 -1.081 0.000) 12.906 7.875 ( 5.105 -5.139 0.000) 7.244 7.989 ( -7.165 -8.266 0.000) 10.939 8.120 ( 11.465 5.767 0.000) 12.833 8.351 ( -12.398 6.810 0.000) 14.145 9.589 ( 6.993 0.744 0.000) 7.032 9.720 ( -6.290 1.420 0.000) 6.448 9.933 ( 3.608 2.264 0.000) 4.260 9.960 ( 0.607 0.748 0.000) 0.964 10.070 ( 5.446 -1.822 0.000) 5.743 10.166 ( -4.134 -1.694 0.000) 4.468 11.304 ( 0.201 -0.793 0.000) 0.818 11.314 ( -0.875 -0.833 0.000) 1.208 11.755 ( 2.670 -0.722 0.000) 2.766 11.821 ( -3.166 -2.249 0.000) 3.883 11.822 ( 0.820 -3.596 0.000) 3.689 11.857 ( -3.464 -1.477 0.000) 3.765 12.396 ( 2.111 5.458 0.000) 5.852 12.408 ( 0.890 4.883 0.000) 4.963 14.304 ( 2.550 -2.616 0.000) 3.653 14.356 ( -2.828 -2.870 0.000) 4.029 14.811 ( 6.497 4.596 0.000) 7.958 14.927 ( -5.517 3.702 0.000) 6.644 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 6.845 6.845 0.000) 9.680 1.093 ( 12.523 12.523 0.000) 17.710 1.625 ( -13.309 -13.309 0.000) 18.822 2.139 ( 1.380 1.380 0.000) 1.952 2.201 ( -11.243 -11.243 0.000) 15.900 2.266 ( -4.024 -4.024 0.000) 5.691 2.473 ( 0.970 0.970 0.000) 1.372 2.474 ( -7.533 -7.533 0.000) 10.653 2.484 ( 23.594 23.594 0.000) 33.367 2.677 ( -8.806 -8.806 0.000) 12.454 2.744 ( -1.468 -1.468 0.000) 2.076 2.835 ( 10.440 10.440 0.000) 14.765 3.161 ( 7.920 7.920 0.000) 11.200 3.375 ( 3.597 3.597 0.000) 5.086 3.606 ( 1.216 1.216 0.000) 1.720 3.976 ( -0.672 -0.672 0.000) 0.951 3.990 ( -3.592 -3.592 0.000) 5.081 4.069 ( 11.126 11.126 0.000) 15.735 4.142 ( -2.379 -2.379 0.000) 3.364 4.219 ( -3.795 -3.795 0.000) 5.367 4.297 ( 0.514 0.514 0.000) 0.727 4.330 ( 3.290 3.290 0.000) 4.653 4.352 ( -4.007 -4.007 0.000) 5.667 4.362 ( -4.812 -4.812 0.000) 6.805 4.750 ( -8.744 -8.744 0.000) 12.365 4.758 ( 0.561 0.561 0.000) 0.794 5.135 ( 7.474 7.474 0.000) 10.569 5.268 ( 10.558 10.558 0.000) 14.931 5.369 ( 1.142 1.142 0.000) 1.615 5.490 ( -9.287 -9.287 0.000) 13.134 5.570 ( -7.407 -7.407 0.000) 10.475 5.603 ( -1.526 -1.526 0.000) 2.158 5.856 ( -4.555 -4.555 0.000) 6.442 5.934 ( 2.236 2.236 0.000) 3.162 6.064 ( -3.142 -3.142 0.000) 4.444 6.173 ( -2.864 -2.864 0.000) 4.051 6.660 ( 5.010 5.010 0.000) 7.086 6.667 ( 6.978 6.978 0.000) 9.868 6.723 ( -3.273 -3.273 0.000) 4.628 6.846 ( -4.684 -4.684 0.000) 6.624 7.093 ( 3.933 3.933 0.000) 5.562 7.330 ( 0.856 0.856 0.000) 1.211 7.396 ( -4.243 -4.243 0.000) 6.000 7.602 ( -10.529 -10.529 0.000) 14.891 7.783 ( 1.494 1.494 0.000) 2.113 7.982 ( -6.229 -6.229 0.000) 8.809 8.029 ( 9.077 9.077 0.000) 12.837 8.576 ( -2.694 -2.694 0.000) 3.810 9.510 ( 2.531 2.531 0.000) 3.579 9.858 ( -3.852 -3.852 0.000) 5.448 9.897 ( 2.816 2.816 0.000) 3.983 9.915 ( 5.097 5.097 0.000) 7.208 9.984 ( 1.860 1.860 0.000) 2.631 10.187 ( -2.286 -2.286 0.000) 3.233 11.293 ( -0.499 -0.499 0.000) 0.705 11.315 ( -1.131 -1.131 0.000) 1.600 11.735 ( -0.722 -0.722 0.000) 1.021 11.755 ( -1.021 -1.021 0.000) 1.444 11.823 ( -2.447 -2.447 0.000) 3.460 11.896 ( -3.726 -3.726 0.000) 5.269 12.435 ( 4.934 4.934 0.000) 6.978 12.449 ( 4.183 4.183 0.000) 5.916 14.243 ( -0.076 -0.076 0.000) 0.108 14.353 ( -2.961 -2.961 0.000) 4.187 14.796 ( 6.056 6.056 0.000) 8.564 15.032 ( -0.727 -0.727 0.000) 1.028 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 16.775 -8.739 0.000) 18.915 1.204 ( -10.488 -10.684 0.000) 14.971 1.502 ( 10.528 5.906 0.000) 12.071 1.832 ( -20.226 4.431 0.000) 20.705 2.206 ( 5.174 -2.454 0.000) 5.726 2.305 ( 2.456 -13.286 0.000) 13.512 2.329 ( -5.411 -7.376 0.000) 9.148 2.411 ( -6.050 -11.721 0.000) 13.190 2.632 ( 2.575 -0.021 0.000) 2.575 2.695 ( -3.192 0.652 0.000) 3.258 2.959 ( 18.825 17.076 0.000) 25.415 3.010 ( 6.947 12.905 0.000) 14.656 3.233 ( 3.719 14.333 0.000) 14.808 3.484 ( -14.733 8.202 0.000) 16.862 3.530 ( 10.914 -0.748 0.000) 10.939 3.736 ( -11.238 5.811 0.000) 12.652 4.084 ( 0.312 -3.064 0.000) 3.080 4.090 ( -1.274 6.587 0.000) 6.709 4.145 ( 2.865 -7.170 0.000) 7.721 4.178 ( -1.748 -4.188 0.000) 4.538 4.283 ( -0.376 0.878 0.000) 0.955 4.296 ( -1.929 -1.965 0.000) 2.754 4.346 ( 4.008 -6.379 0.000) 7.533 4.478 ( -3.107 -7.163 0.000) 7.808 4.646 ( 6.666 -6.016 0.000) 8.980 4.777 ( -1.345 -2.618 0.000) 2.943 5.223 ( 0.809 3.003 0.000) 3.110 5.292 ( -6.570 -2.577 0.000) 7.057 5.372 ( 2.598 -9.073 0.000) 9.438 5.463 ( -5.120 -6.435 0.000) 8.223 5.477 ( 7.986 7.015 0.000) 10.629 5.585 ( -2.438 5.530 0.000) 6.044 5.846 ( 3.440 -7.837 0.000) 8.559 5.941 ( -4.127 -2.283 0.000) 4.716 6.017 ( 1.495 -2.999 0.000) 3.351 6.090 ( -4.888 -0.152 0.000) 4.890 6.682 ( -0.104 -3.098 0.000) 3.099 6.726 ( -4.027 -1.831 0.000) 4.424 6.781 ( 5.802 8.115 0.000) 9.976 6.807 ( 3.461 3.965 0.000) 5.263 7.187 ( 5.091 3.247 0.000) 6.038 7.303 ( -6.285 -0.349 0.000) 6.295 7.310 ( 0.031 -1.718 0.000) 1.718 7.390 ( -8.817 -8.357 0.000) 12.148 7.834 ( 3.311 0.514 0.000) 3.351 7.899 ( -3.500 -1.728 0.000) 3.904 8.240 ( 12.106 7.152 0.000) 14.061 8.454 ( -9.630 3.740 0.000) 10.331 9.598 ( 6.446 0.436 0.000) 6.461 9.735 ( -7.423 -0.516 0.000) 7.441 9.972 ( 2.895 0.550 0.000) 2.947 9.983 ( 1.644 2.467 0.000) 2.964 10.035 ( 3.740 -1.208 0.000) 3.931 10.120 ( -4.487 -3.036 0.000) 5.418 11.288 ( -0.004 -0.702 0.000) 0.702 11.295 ( -0.774 -0.982 0.000) 1.251 11.738 ( 1.394 -0.974 0.000) 1.700 11.767 ( 1.754 -1.659 0.000) 2.415 11.776 ( -2.342 -2.231 0.000) 3.234 11.821 ( -3.773 -2.106 0.000) 4.321 12.503 ( 1.972 5.080 0.000) 5.449 12.507 ( 1.565 4.839 0.000) 5.086 14.259 ( 1.591 -1.805 0.000) 2.406 14.299 ( -2.573 -2.796 0.000) 3.800 14.905 ( 5.290 4.765 0.000) 7.120 14.990 ( -3.495 2.436 0.000) 4.260 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 2.385 2.385 0.000) 3.373 0.977 ( -11.242 -11.242 0.000) 15.898 1.679 ( 11.662 11.662 0.000) 16.492 1.881 ( -4.522 -4.522 0.000) 6.395 2.073 ( -2.932 -2.932 0.000) 4.147 2.189 ( -10.413 -10.413 0.000) 14.726 2.193 ( 1.010 1.010 0.000) 1.428 2.241 ( -3.829 -3.829 0.000) 5.415 2.659 ( 1.848 1.848 0.000) 2.614 2.689 ( -1.154 -1.154 0.000) 1.632 3.231 ( 9.267 9.267 0.000) 13.105 3.252 ( 10.225 10.225 0.000) 14.460 3.477 ( 1.550 1.550 0.000) 2.192 3.540 ( -3.152 -3.152 0.000) 4.458 3.553 ( 13.944 13.944 0.000) 19.720 3.806 ( -5.310 -5.310 0.000) 7.510 3.956 ( -0.378 -0.378 0.000) 0.535 3.992 ( -4.176 -4.176 0.000) 5.905 4.067 ( -1.323 -1.323 0.000) 1.871 4.119 ( -4.411 -4.411 0.000) 6.239 4.169 ( -3.784 -3.784 0.000) 5.351 4.267 ( -10.362 -10.362 0.000) 14.654 4.440 ( 5.219 5.219 0.000) 7.381 4.478 ( 2.232 2.232 0.000) 3.157 4.634 ( 9.764 9.764 0.000) 13.808 4.771 ( 0.229 0.229 0.000) 0.324 5.107 ( -7.962 -7.962 0.000) 11.259 5.151 ( -9.312 -9.312 0.000) 13.170 5.352 ( 3.263 3.263 0.000) 4.615 5.402 ( -1.901 -1.901 0.000) 2.689 5.614 ( 6.388 6.388 0.000) 9.034 5.694 ( 3.047 3.047 0.000) 4.308 5.737 ( -1.625 -1.625 0.000) 2.298 5.837 ( -6.502 -6.502 0.000) 9.196 6.023 ( 1.738 1.738 0.000) 2.458 6.064 ( -2.224 -2.224 0.000) 3.145 6.624 ( -1.487 -1.487 0.000) 2.103 6.644 ( -3.461 -3.461 0.000) 4.895 6.946 ( 7.080 7.080 0.000) 10.013 6.958 ( 7.573 7.573 0.000) 10.710 7.215 ( -6.593 -6.593 0.000) 9.324 7.226 ( -5.016 -5.016 0.000) 7.094 7.244 ( 2.154 2.154 0.000) 3.046 7.292 ( -2.150 -2.150 0.000) 3.040 7.859 ( 1.475 1.475 0.000) 2.086 7.881 ( -0.816 -0.816 0.000) 1.154 8.383 ( 7.098 7.098 0.000) 10.038 8.475 ( -1.964 -1.964 0.000) 2.778 9.623 ( 2.598 2.598 0.000) 3.674 9.690 ( -3.752 -3.752 0.000) 5.306 9.994 ( 1.937 1.937 0.000) 2.740 10.014 ( 0.593 0.593 0.000) 0.839 10.029 ( 0.249 0.249 0.000) 0.352 10.059 ( -3.125 -3.125 0.000) 4.420 11.279 ( -0.197 -0.197 0.000) 0.278 11.281 ( -0.424 -0.424 0.000) 0.600 11.727 ( 0.046 0.046 0.000) 0.065 11.741 ( -1.373 -1.373 0.000) 1.942 11.759 ( 0.596 0.596 0.000) 0.843 11.783 ( -1.761 -1.761 0.000) 2.491 12.572 ( 1.964 1.964 0.000) 2.777 12.573 ( 1.869 1.869 0.000) 2.644 14.241 ( -0.034 -0.034 0.000) 0.048 14.256 ( -1.609 -1.609 0.000) 2.275 14.980 ( 2.870 2.870 0.000) 4.058 15.011 ( -0.324 -0.324 0.000) 0.459 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.000 0.000 21.684) 21.684 0.449 ( 0.000 0.000 21.684) 21.684 0.996 ( 0.000 0.000 47.962) 47.962 2.223 ( 0.000 -0.000 -1.327) 1.327 2.224 ( 0.000 0.000 -0.034) 0.034 2.224 ( 0.000 0.000 -0.034) 0.034 2.279 ( 0.000 0.000 0.356) 0.356 2.669 ( 0.000 0.000 -9.386) 9.386 2.669 ( -0.000 -0.000 -9.386) 9.386 2.850 ( 0.000 0.000 9.994) 9.994 2.889 ( 0.000 0.000 -6.293) 6.293 3.160 ( 0.000 -0.000 -5.521) 5.521 3.160 ( 0.000 -0.000 -5.521) 5.521 3.172 ( -0.000 -0.000 6.846) 6.846 3.343 ( 0.000 0.000 -0.163) 0.163 3.343 ( 0.000 0.000 -0.163) 0.163 3.447 ( 0.000 0.000 -19.647) 19.647 4.101 ( -0.000 -0.000 3.845) 3.845 4.101 ( 0.000 0.000 3.845) 3.845 4.425 ( 0.000 0.000 0.389) 0.389 4.425 ( 0.000 0.000 0.389) 0.389 4.490 ( 0.000 0.000 12.667) 12.667 4.516 ( -0.000 0.000 9.247) 9.247 4.559 ( 0.000 0.000 13.727) 13.727 4.824 ( -0.000 -0.000 0.569) 0.569 4.966 ( 0.000 0.000 14.384) 14.384 4.966 ( -0.000 0.000 14.384) 14.384 5.138 ( -0.000 -0.000 -1.887) 1.887 5.366 ( 0.000 0.000 24.683) 24.683 5.809 ( 0.000 0.000 1.655) 1.655 5.888 ( 0.000 0.000 0.623) 0.623 5.888 ( 0.000 0.000 0.623) 0.623 5.993 ( 0.000 0.000 -4.253) 4.253 6.108 ( 0.000 0.000 2.512) 2.512 6.108 ( -0.000 -0.000 2.512) 2.512 6.286 ( 0.000 0.000 1.009) 1.009 6.509 ( 0.000 0.000 -4.411) 4.411 6.525 ( -0.000 0.000 -3.016) 3.016 6.603 ( 0.000 0.000 -6.547) 6.547 6.794 ( 0.000 0.000 1.764) 1.764 6.794 ( 0.000 0.000 1.764) 1.764 7.470 ( 0.000 0.000 2.879) 2.879 7.695 ( 0.000 0.000 -6.134) 6.134 7.695 ( 0.000 0.000 -6.134) 6.134 7.977 ( 0.000 0.000 7.358) 7.358 7.977 ( -0.000 -0.000 7.358) 7.358 8.399 ( 0.000 0.000 11.125) 11.125 8.478 ( -0.000 -0.000 -16.061) 16.061 8.710 ( 0.000 0.000 1.530) 1.530 9.454 ( 0.000 0.000 -5.955) 5.955 9.454 ( -0.000 0.000 -5.955) 5.955 9.831 ( 0.000 0.000 -4.169) 4.169 9.859 ( 0.000 0.000 7.227) 7.227 11.193 ( 0.000 0.000 -10.456) 10.456 11.343 ( 0.000 0.000 -2.196) 2.196 11.609 ( -0.000 0.000 -2.514) 2.514 11.875 ( 0.000 0.000 -1.307) 1.307 11.875 ( 0.000 0.000 -1.307) 1.307 11.894 ( 0.000 0.000 -0.943) 0.943 11.894 ( -0.000 0.000 -0.943) 0.943 12.283 ( 0.000 0.000 2.939) 2.939 12.855 ( 0.000 0.000 -1.202) 1.202 14.249 ( 0.000 0.000 0.209) 0.209 14.249 ( 0.000 0.000 0.209) 0.209 14.472 ( 0.000 0.000 -1.550) 1.550 14.472 ( 0.000 0.000 -1.550) 1.550 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 10.249 0.000 15.539) 18.615 0.629 ( 15.888 0.000 14.990) 21.843 1.334 ( 28.995 0.000 36.264) 46.430 2.067 ( -9.413 0.000 0.208) 9.415 2.263 ( 3.280 0.000 -0.078) 3.281 2.281 ( 2.065 0.000 -0.819) 2.222 2.365 ( 5.919 0.000 -1.132) 6.026 2.546 ( -15.241 0.000 -8.696) 17.548 2.671 ( 0.137 0.000 -7.517) 7.518 2.817 ( -1.511 0.000 -4.895) 5.122 2.825 ( -2.509 0.000 8.023) 8.407 3.119 ( -3.997 0.000 -2.381) 4.653 3.166 ( -0.817 0.000 -3.193) 3.296 3.176 ( 1.570 0.000 -4.532) 4.796 3.348 ( 0.334 0.000 1.281) 1.324 3.350 ( 1.535 0.000 0.658) 1.670 3.678 ( 16.238 0.000 -18.601) 24.692 4.044 ( -6.683 0.000 4.860) 8.264 4.147 ( 4.690 0.000 2.556) 5.341 4.390 ( -1.476 0.000 2.151) 2.609 4.398 ( -0.268 0.000 8.123) 8.127 4.543 ( 1.057 0.000 12.294) 12.340 4.584 ( 5.285 0.000 8.950) 10.394 4.589 ( 4.877 0.000 9.443) 10.628 4.753 ( -1.297 0.000 4.214) 4.409 4.924 ( -3.083 0.000 6.744) 7.415 4.982 ( 1.565 0.000 13.307) 13.399 5.129 ( -1.372 0.000 3.313) 3.586 5.353 ( 1.042 0.000 23.830) 23.853 5.776 ( -3.580 0.000 1.924) 4.064 5.844 ( -4.039 0.000 0.936) 4.146 5.879 ( -2.010 0.000 -0.887) 2.197 6.012 ( 1.629 0.000 -2.361) 2.869 6.062 ( -5.759 0.000 2.610) 6.323 6.105 ( 0.003 0.000 -3.434) 3.434 6.310 ( 3.632 0.000 0.791) 3.717 6.392 ( -5.589 0.000 -1.415) 5.765 6.527 ( 1.598 0.000 -4.421) 4.701 6.598 ( 3.161 0.000 -3.378) 4.626 6.856 ( 6.082 0.000 1.793) 6.341 7.150 ( 13.001 0.000 5.066) 13.953 7.337 ( -10.871 0.000 1.780) 11.016 7.641 ( -4.864 0.000 -0.741) 4.920 7.693 ( -0.586 0.000 -5.828) 5.858 7.906 ( -3.739 0.000 10.969) 11.589 7.970 ( -0.545 0.000 7.062) 7.083 8.466 ( -1.756 0.000 -14.076) 14.185 8.576 ( -11.830 0.000 0.875) 11.862 8.807 ( 26.070 0.000 -21.883) 34.037 9.560 ( 9.932 0.000 -7.146) 12.236 9.562 ( 9.326 0.000 -5.270) 10.711 9.849 ( 1.810 0.000 -4.121) 4.501 9.875 ( 1.899 0.000 6.084) 6.374 11.036 ( -38.441 0.000 17.824) 42.372 11.196 ( 0.152 0.000 -10.122) 10.124 11.333 ( -1.080 0.000 -2.657) 2.868 11.859 ( -2.773 0.000 1.504) 3.154 11.870 ( -0.498 0.000 -1.296) 1.388 11.888 ( -0.584 0.000 -0.977) 1.138 12.059 ( 7.856 0.000 -0.819) 7.898 12.289 ( -1.835 0.000 4.150) 4.538 12.367 ( -16.483 0.000 13.068) 21.035 14.259 ( 1.016 0.000 0.119) 1.023 14.460 ( -1.265 0.000 -1.467) 1.937 14.510 ( 3.759 0.000 -1.843) 4.187 14.692 ( 17.755 0.000 -19.068) 26.054 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 19.567 0.000 3.494) 19.876 0.966 ( 18.470 0.000 8.729) 20.429 1.865 ( -11.950 0.000 1.321) 12.023 1.926 ( 28.674 0.000 24.200) 37.522 2.138 ( -19.828 0.000 -7.223) 21.102 2.341 ( 4.218 0.000 -2.411) 4.858 2.371 ( 4.112 0.000 1.822) 4.497 2.461 ( 3.901 0.000 -2.517) 4.643 2.668 ( -0.568 0.000 -3.187) 3.237 2.763 ( -3.713 0.000 4.453) 5.798 2.816 ( 0.341 0.000 -2.499) 2.522 3.050 ( -2.419 0.000 0.744) 2.531 3.134 ( -2.449 0.000 -3.560) 4.321 3.216 ( 2.511 0.000 -1.972) 3.193 3.346 ( -0.740 0.000 3.568) 3.644 3.444 ( 8.594 0.000 -1.613) 8.745 3.803 ( -15.237 0.000 4.554) 15.903 3.893 ( 1.471 0.000 -13.469) 13.549 4.257 ( 5.820 0.000 -1.856) 6.109 4.411 ( 4.189 0.000 5.768) 7.129 4.451 ( 4.707 0.000 8.818) 9.996 4.576 ( 1.822 0.000 11.506) 11.650 4.624 ( -1.774 0.000 9.097) 9.268 4.676 ( 5.258 0.000 9.202) 10.598 4.823 ( 7.415 0.000 0.658) 7.444 4.905 ( 0.274 0.000 -1.451) 1.477 5.042 ( 4.668 0.000 10.154) 11.175 5.098 ( 0.098 0.000 8.193) 8.194 5.382 ( 0.490 0.000 16.208) 16.215 5.665 ( -8.398 0.000 2.209) 8.684 5.769 ( -3.166 0.000 2.198) 3.854 5.816 ( -3.866 0.000 -3.599) 5.282 5.912 ( -8.381 0.000 3.486) 9.078 5.995 ( -3.896 0.000 -3.601) 5.305 6.162 ( 5.836 0.000 1.098) 5.938 6.315 ( -2.118 0.000 0.107) 2.121 6.410 ( 5.864 0.000 -0.496) 5.885 6.554 ( 0.958 0.000 -4.126) 4.235 6.698 ( 6.679 0.000 -1.795) 6.916 7.014 ( 10.337 0.000 1.838) 10.499 7.127 ( -10.505 0.000 0.973) 10.550 7.231 ( -1.640 0.000 18.338) 18.411 7.506 ( -9.027 0.000 -0.499) 9.041 7.644 ( -5.452 0.000 -3.513) 6.486 7.899 ( 3.284 0.000 6.145) 6.967 7.973 ( 1.400 0.000 4.924) 5.119 8.337 ( -11.955 0.000 0.372) 11.961 8.376 ( -7.683 0.000 -9.232) 12.010 9.197 ( 16.438 0.000 -17.610) 24.090 9.723 ( 4.345 0.000 -5.190) 6.769 9.741 ( 8.475 0.000 -4.666) 9.675 9.888 ( 1.943 0.000 -4.056) 4.497 9.941 ( 5.158 0.000 0.500) 5.182 10.452 ( -22.301 0.000 10.947) 24.843 11.206 ( 0.852 0.000 -9.471) 9.509 11.303 ( -1.925 0.000 -4.034) 4.470 11.813 ( -1.286 0.000 4.346) 4.532 11.859 ( -0.532 0.000 -1.266) 1.374 11.874 ( -0.860 0.000 -1.060) 1.365 12.039 ( -7.471 0.000 8.355) 11.208 12.253 ( 4.261 0.000 -1.114) 4.404 12.339 ( 1.414 0.000 0.931) 1.693 14.287 ( 1.901 0.000 -0.132) 1.905 14.426 ( -2.211 0.000 -1.231) 2.531 14.604 ( 5.789 0.000 -2.653) 6.368 14.843 ( 1.322 0.000 -11.213) 11.291 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 22.822 0.000 -2.177) 22.925 1.308 ( 17.158 0.000 5.162) 17.917 1.612 ( -14.710 0.000 2.866) 14.987 1.669 ( -24.106 0.000 -5.092) 24.638 2.395 ( 11.959 0.000 10.262) 15.758 2.431 ( 4.831 0.000 -3.921) 6.222 2.456 ( 3.005 0.000 5.212) 6.017 2.495 ( -0.965 0.000 -4.656) 4.755 2.661 ( 0.512 0.000 1.354) 1.448 2.696 ( -2.946 0.000 2.238) 3.699 2.897 ( 10.757 0.000 -0.400) 10.764 3.028 ( -1.590 0.000 0.723) 1.747 3.110 ( 3.261 0.000 4.847) 5.842 3.267 ( 2.811 0.000 1.277) 3.087 3.317 ( -2.233 0.000 3.664) 4.291 3.410 ( -22.919 0.000 11.814) 25.785 3.647 ( 11.471 0.000 -6.864) 13.368 3.838 ( -7.476 0.000 -11.578) 13.782 4.359 ( 5.424 0.000 -1.499) 5.627 4.457 ( -3.350 0.000 3.682) 4.978 4.519 ( 2.672 0.000 8.417) 8.831 4.565 ( -2.132 0.000 8.692) 8.949 4.643 ( 7.651 0.000 5.219) 9.261 4.820 ( -8.651 0.000 3.327) 9.269 4.840 ( 9.468 0.000 7.824) 12.283 4.937 ( 1.169 0.000 4.121) 4.283 5.154 ( 8.071 0.000 5.357) 9.687 5.219 ( 11.259 0.000 4.840) 12.255 5.323 ( -7.238 0.000 6.878) 9.984 5.458 ( -12.727 0.000 3.041) 13.085 5.740 ( 0.418 0.000 3.602) 3.626 5.785 ( 1.950 0.000 -4.237) 4.665 5.787 ( -4.502 0.000 3.987) 6.014 5.883 ( -6.956 0.000 -3.511) 7.792 6.278 ( 5.113 0.000 5.441) 7.467 6.317 ( 0.799 0.000 3.737) 3.821 6.506 ( 3.861 0.000 -2.047) 4.370 6.554 ( -1.193 0.000 -3.310) 3.518 6.820 ( 5.744 0.000 -0.129) 5.746 6.946 ( -8.278 0.000 -0.126) 8.279 7.209 ( 2.077 0.000 15.264) 15.405 7.238 ( 12.863 0.000 1.363) 12.935 7.327 ( -8.996 0.000 5.329) 10.456 7.478 ( -11.487 0.000 -0.267) 11.490 8.014 ( 8.330 0.000 1.678) 8.498 8.031 ( 4.582 0.000 1.981) 4.992 8.148 ( -7.903 0.000 0.577) 7.924 8.197 ( -10.320 0.000 -2.799) 10.693 9.478 ( 13.370 0.000 -7.815) 15.486 9.688 ( -7.620 0.000 -1.428) 7.753 9.865 ( 4.368 0.000 -4.329) 6.150 9.908 ( -0.314 0.000 -4.113) 4.125 10.045 ( 5.285 0.000 -3.820) 6.522 10.165 ( -8.936 0.000 -2.117) 9.183 11.229 ( 1.552 0.000 -7.928) 8.078 11.264 ( -2.060 0.000 -5.902) 6.251 11.825 ( 2.662 0.000 5.177) 5.821 11.853 ( -0.017 0.000 -1.220) 1.220 11.859 ( -0.619 0.000 -1.150) 1.306 11.909 ( -5.838 0.000 5.860) 8.272 12.326 ( 2.769 0.000 -0.851) 2.897 12.353 ( -0.191 0.000 -0.100) 0.216 14.330 ( 2.495 0.000 -0.492) 2.543 14.379 ( -2.633 0.000 -0.884) 2.778 14.716 ( 5.756 0.000 -4.014) 7.017 14.811 ( -3.827 0.000 -6.400) 7.457 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 5.915 5.915 17.864) 19.726 0.685 ( 10.799 10.799 11.939) 19.386 1.624 ( 25.234 25.234 28.033) 45.380 2.065 ( -7.358 -7.358 1.068) 10.460 2.120 ( -0.733 -0.733 -0.182) 1.052 2.351 ( 2.460 2.460 -1.377) 3.742 2.446 ( 3.805 3.805 -3.609) 6.480 2.538 ( -4.095 -4.095 -5.826) 8.215 2.576 ( -6.586 -6.586 -5.186) 10.660 2.796 ( -3.391 -3.391 7.432) 8.844 2.856 ( 4.086 4.086 -5.970) 8.308 2.891 ( -6.982 -6.982 -1.307) 9.960 3.096 ( -9.172 -9.172 0.132) 12.972 3.188 ( 1.558 1.558 -1.728) 2.800 3.499 ( 6.565 6.565 4.126) 10.159 3.544 ( 10.606 10.606 -8.545) 17.262 3.716 ( 8.287 8.287 -18.027) 21.502 4.065 ( -1.181 -1.181 4.754) 5.039 4.095 ( -2.262 -2.262 1.779) 3.660 4.326 ( -2.560 -2.560 4.580) 5.838 4.476 ( -1.279 -1.279 10.041) 10.203 4.507 ( 3.003 3.003 6.096) 7.429 4.544 ( -0.426 -0.426 14.058) 14.071 4.646 ( 0.803 0.803 10.806) 10.865 4.730 ( -0.292 -0.292 3.523) 3.547 4.929 ( 1.047 1.047 3.341) 3.654 5.004 ( 3.169 3.169 9.334) 10.354 5.109 ( -2.594 -2.594 7.889) 8.700 5.397 ( 3.560 3.560 19.696) 20.329 5.749 ( -2.902 -2.902 2.154) 4.635 5.760 ( -6.661 -6.661 -1.897) 9.609 5.910 ( 0.988 0.988 2.267) 2.662 5.962 ( -6.471 -6.471 3.540) 9.812 6.026 ( 1.576 1.576 -2.442) 3.306 6.110 ( -8.907 -8.907 1.096) 12.644 6.136 ( -0.303 -0.303 -4.947) 4.965 6.457 ( 3.470 3.470 0.043) 4.908 6.556 ( 1.963 1.963 -2.385) 3.660 6.604 ( 5.147 5.147 -0.527) 7.298 7.100 ( 8.762 8.762 -2.055) 12.560 7.172 ( 4.437 4.437 9.578) 11.451 7.259 ( -7.667 -7.667 3.218) 11.311 7.552 ( -6.194 -6.194 -6.432) 10.867 7.700 ( 0.119 0.119 0.134) 0.216 7.896 ( -3.072 -3.072 7.253) 8.455 7.941 ( -0.195 -0.195 9.178) 9.182 8.417 ( -11.301 -11.301 -0.098) 15.982 8.513 ( 0.852 0.852 -11.980) 12.040 8.998 ( 14.120 14.120 -22.165) 29.833 9.571 ( 5.513 5.513 -7.521) 10.833 9.713 ( 9.328 9.328 -6.364) 14.646 9.861 ( 1.283 1.283 -2.822) 3.355 9.893 ( 1.871 1.871 4.079) 4.862 10.758 ( -22.834 -22.834 19.403) 37.674 11.196 ( 0.148 0.148 -9.977) 9.979 11.321 ( -1.171 -1.171 -3.299) 3.691 11.801 ( -3.846 -3.846 -0.697) 5.483 11.808 ( -3.233 -3.233 -2.199) 5.073 11.910 ( 0.334 0.334 1.335) 1.416 12.148 ( 2.501 2.501 5.420) 6.472 12.254 ( -4.127 -4.127 5.911) 8.306 12.322 ( 2.372 2.372 1.747) 3.782 14.249 ( -0.037 -0.037 0.268) 0.273 14.437 ( -1.783 -1.783 -1.258) 2.818 14.557 ( 4.191 4.191 -2.235) 6.334 14.820 ( 7.562 7.562 -16.364) 19.548 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 16.385 -1.884 9.576) 19.071 0.974 ( 17.823 4.422 7.746) 19.930 1.826 ( -14.096 -4.462 1.562) 14.868 2.125 ( 6.811 12.979 10.518) 18.041 2.187 ( -3.513 7.305 1.055) 8.174 2.200 ( 6.462 -5.570 2.320) 8.841 2.409 ( 3.553 2.430 -1.590) 4.589 2.542 ( 1.321 -4.261 -3.718) 5.807 2.616 ( 4.214 0.872 -0.710) 4.361 2.711 ( -3.081 -5.940 5.189) 8.468 2.833 ( -0.695 -5.188 1.790) 5.532 2.917 ( -2.319 0.078 -1.897) 2.997 2.952 ( -1.939 -5.415 0.252) 5.757 3.272 ( 7.184 -0.058 -5.223) 8.882 3.541 ( -0.630 12.745 -0.142) 12.761 3.662 ( 5.065 16.495 -1.790) 17.347 3.845 ( -12.686 4.079 0.192) 13.327 3.925 ( 1.640 4.209 -10.426) 11.362 4.178 ( 6.567 -7.894 0.136) 10.269 4.320 ( 2.578 -5.759 3.298) 7.119 4.445 ( -0.083 -2.676 11.534) 11.840 4.558 ( 0.386 -5.408 9.116) 10.607 4.586 ( 1.828 -2.423 11.148) 11.554 4.605 ( -0.912 -4.756 9.161) 10.363 4.774 ( 3.801 -3.530 0.471) 5.209 4.925 ( -2.669 -0.556 2.440) 3.659 5.091 ( 4.084 4.299 9.410) 11.122 5.124 ( 7.474 5.022 4.988) 10.294 5.439 ( -0.511 4.168 12.701) 13.377 5.610 ( -7.743 -7.820 -1.709) 11.137 5.677 ( -4.558 -3.503 2.341) 6.207 5.824 ( -7.232 -5.500 5.775) 10.766 5.900 ( -1.855 4.577 0.751) 4.995 6.044 ( -0.914 -12.420 0.046) 12.454 6.053 ( 0.436 0.418 -0.539) 0.810 6.139 ( 2.818 -2.503 -2.048) 4.290 6.529 ( 4.112 5.449 -0.449) 6.841 6.581 ( 1.099 3.684 -1.451) 4.109 6.764 ( 9.613 3.204 1.139) 10.196 7.073 ( -8.696 -1.536 2.888) 9.291 7.180 ( 3.024 8.550 2.519) 9.412 7.230 ( -1.509 0.664 14.553) 14.646 7.432 ( -6.659 -4.897 -2.993) 8.791 7.675 ( -4.555 1.046 -1.929) 5.056 7.858 ( 0.116 -3.544 5.013) 6.140 7.948 ( 1.104 -3.495 2.975) 4.720 8.211 ( -8.167 -6.138 3.744) 10.881 8.471 ( -5.470 4.473 -7.681) 10.437 9.256 ( 13.036 5.128 -15.357) 20.786 9.708 ( 6.563 2.343 -7.016) 9.888 9.839 ( 2.831 5.522 -2.511) 6.695 9.895 ( 1.816 0.722 -3.711) 4.195 9.954 ( 4.718 1.070 0.039) 4.838 10.361 ( -16.852 -8.457 8.706) 20.768 11.203 ( 0.630 -0.237 -9.246) 9.271 11.290 ( -1.975 -1.328 -4.561) 5.144 11.736 ( -2.267 -5.039 -1.159) 5.646 11.769 ( -1.499 -6.582 -3.348) 7.535 11.903 ( -0.723 0.791 2.983) 3.170 12.049 ( -6.834 -1.128 8.473) 10.943 12.320 ( 5.156 6.092 -0.976) 8.040 12.376 ( 2.723 3.748 0.844) 4.709 14.264 ( 1.517 -1.621 0.140) 2.225 14.398 ( -2.359 -2.447 -0.949) 3.529 14.654 ( 5.768 4.587 -3.055) 7.978 14.892 ( 0.318 3.747 -10.264) 10.931 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 19.051 -6.408 3.621) 20.423 1.323 ( 16.662 0.959 3.773) 17.111 1.533 ( -14.452 -4.264 1.931) 15.191 1.746 ( -21.366 4.567 -1.232) 21.883 2.306 ( 6.650 -6.369 1.516) 9.332 2.419 ( -3.289 -0.853 5.489) 6.455 2.461 ( 4.936 1.062 -2.980) 5.863 2.532 ( -2.630 -1.989 -3.165) 4.571 2.720 ( 5.037 -3.310 1.841) 6.302 2.771 ( 4.780 7.626 5.376) 10.483 2.828 ( -1.846 -11.438 1.585) 11.694 2.853 ( 0.833 2.258 1.606) 2.893 3.038 ( 14.569 4.998 6.106) 16.569 3.415 ( 1.738 5.785 -3.227) 6.848 3.451 ( -13.797 4.684 8.549) 16.893 3.533 ( -7.226 11.040 -1.801) 13.317 3.767 ( 6.441 13.089 -3.414) 14.982 3.893 ( -5.560 7.076 -8.902) 12.658 4.297 ( 5.598 -6.790 -0.877) 8.844 4.377 ( -0.310 -7.825 3.411) 8.542 4.455 ( 1.210 -5.463 8.569) 10.234 4.506 ( -3.135 -6.350 7.765) 10.509 4.573 ( 3.550 -6.440 6.213) 9.627 4.684 ( -3.608 -9.397 3.954) 10.814 4.815 ( 6.256 -3.832 6.462) 9.776 4.913 ( -0.569 -2.254 6.048) 6.479 5.174 ( 4.908 2.060 4.849) 7.200 5.278 ( 1.286 1.300 0.405) 1.873 5.363 ( 0.605 5.088 5.299) 7.371 5.504 ( -6.348 3.668 2.235) 7.665 5.619 ( 0.817 -6.525 3.272) 7.345 5.697 ( -5.990 -5.151 4.930) 9.312 5.885 ( 1.365 4.451 -0.267) 4.664 5.957 ( -5.467 1.853 -0.828) 5.832 6.131 ( 5.020 -10.486 2.687) 11.932 6.187 ( 0.088 -8.332 1.105) 8.406 6.601 ( 2.709 6.325 0.022) 6.881 6.607 ( 1.484 5.560 -0.977) 5.837 6.897 ( 2.794 4.598 4.059) 6.740 6.938 ( -4.307 -0.921 5.159) 6.783 7.198 ( 1.430 0.549 9.134) 9.261 7.276 ( 0.673 0.811 2.260) 2.493 7.320 ( 1.502 1.712 2.975) 3.746 7.509 ( -11.446 1.085 2.253) 11.716 7.891 ( 2.842 -6.538 1.456) 7.276 7.947 ( -2.300 -9.328 -2.186) 9.853 8.180 ( 5.010 5.843 4.040) 8.693 8.327 ( -8.805 7.098 -2.194) 11.520 9.500 ( 12.489 1.905 -6.949) 14.419 9.706 ( -7.692 1.866 -1.670) 8.089 9.884 ( 2.981 1.484 -4.301) 5.440 9.915 ( -0.013 0.759 -4.373) 4.438 10.045 ( 4.507 -0.252 -2.749) 5.285 10.142 ( -6.865 -2.188 -2.305) 7.565 11.221 ( 1.270 -0.736 -7.893) 8.028 11.251 ( -1.917 -1.200 -6.170) 6.571 11.722 ( 0.598 -6.661 -2.537) 7.153 11.743 ( -1.335 -7.455 -3.772) 8.461 11.899 ( 0.717 0.963 4.559) 4.715 11.943 ( -4.092 0.608 6.221) 7.471 12.394 ( 2.438 6.019 -0.268) 6.500 12.410 ( 0.606 5.230 0.231) 5.270 14.302 ( 2.336 -2.350 -0.191) 3.319 14.350 ( -2.609 -2.599 -0.582) 3.729 14.764 ( 5.553 4.348 -4.311) 8.266 14.855 ( -3.715 3.828 -6.405) 8.335 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 6.306 6.306 14.949) 17.407 1.140 ( 11.641 11.641 4.374) 17.034 1.667 ( -11.731 -11.731 4.173) 17.106 2.098 ( -5.344 -5.344 -3.789) 8.454 2.205 ( -2.036 -2.036 0.577) 2.936 2.305 ( -6.450 -6.450 2.075) 9.355 2.420 ( 3.031 3.031 -2.955) 5.206 2.547 ( -7.200 -7.200 6.348) 11.999 2.633 ( 17.118 17.118 11.874) 26.964 2.687 ( 0.631 0.631 -4.080) 4.176 2.717 ( -3.452 -3.452 4.505) 6.643 2.887 ( 6.993 6.993 3.108) 10.366 3.116 ( 8.610 8.610 -4.168) 12.870 3.281 ( 2.836 2.836 -7.182) 8.226 3.656 ( 0.192 0.192 0.641) 0.696 3.907 ( -4.649 -4.649 -3.917) 7.653 3.935 ( 8.522 8.522 -8.768) 14.904 4.032 ( -0.295 -0.295 4.451) 4.471 4.063 ( 8.253 8.253 -5.863) 13.061 4.224 ( -2.911 -2.911 3.191) 5.209 4.395 ( -6.175 -6.175 10.871) 13.944 4.416 ( -1.033 -1.033 10.304) 10.407 4.483 ( -7.200 -7.200 6.921) 12.312 4.577 ( 0.024 0.024 11.856) 11.856 4.706 ( -4.358 -4.358 -0.462) 6.180 4.882 ( -1.825 -1.825 7.979) 8.386 5.176 ( 3.413 3.413 5.585) 7.381 5.256 ( 5.627 5.627 -0.704) 7.989 5.423 ( -7.516 -7.516 -3.072) 11.064 5.508 ( 1.792 1.792 10.249) 10.557 5.626 ( -2.209 -2.209 2.702) 4.131 5.732 ( -4.132 -4.132 11.044) 12.495 5.859 ( -4.784 -4.784 0.265) 6.770 5.972 ( 1.433 1.433 2.585) 3.285 6.038 ( -3.117 -3.117 -2.166) 4.912 6.097 ( -1.352 -1.352 -2.150) 2.877 6.631 ( 6.411 6.411 -2.277) 9.347 6.701 ( 6.240 6.240 2.536) 9.182 6.809 ( 3.058 3.058 7.214) 8.411 6.998 ( -4.630 -4.630 7.378) 9.865 7.222 ( 0.428 0.428 15.589) 15.601 7.313 ( 1.489 1.489 -3.211) 3.840 7.364 ( -2.514 -2.514 -1.496) 3.857 7.637 ( -6.511 -6.511 2.410) 9.518 7.806 ( -1.237 -1.237 2.108) 2.739 7.842 ( -4.391 -4.391 -4.679) 7.775 8.188 ( 3.283 3.283 8.324) 9.531 8.512 ( -0.740 -0.740 -5.547) 5.645 9.372 ( 7.336 7.336 -10.046) 14.441 9.794 ( 5.228 5.228 -7.561) 10.575 9.892 ( -1.863 -1.863 0.732) 2.735 9.917 ( 1.465 1.465 -3.723) 4.261 9.977 ( 2.014 2.014 0.299) 2.865 10.194 ( -7.370 -7.370 1.072) 10.478 11.201 ( 0.111 0.111 -8.677) 8.679 11.258 ( -1.835 -1.835 -5.588) 6.161 11.653 ( -3.671 -3.671 -5.687) 7.700 11.665 ( -3.837 -3.837 -5.937) 8.043 11.902 ( -0.454 -0.454 4.798) 4.841 11.996 ( -3.646 -3.646 7.012) 8.703 12.437 ( 5.429 5.429 0.145) 7.680 12.459 ( 4.199 4.199 0.824) 5.995 14.247 ( -0.052 -0.052 0.378) 0.385 14.347 ( -2.711 -2.711 -0.488) 3.864 14.755 ( 5.569 5.569 -3.835) 8.760 14.940 ( 0.840 0.840 -8.111) 8.198 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 13.804 -4.766 11.555) 18.622 1.276 ( -6.733 -6.951 6.342) 11.570 1.534 ( 7.643 5.386 3.359) 9.935 1.827 ( -18.106 4.133 -0.689) 18.584 2.225 ( 5.574 -2.604 2.195) 6.532 2.347 ( 3.738 -11.546 2.789) 12.453 2.370 ( -7.868 -5.863 2.690) 10.174 2.427 ( -3.275 -6.591 1.863) 7.592 2.622 ( 0.572 -3.780 -0.282) 3.834 2.663 ( -2.532 -1.213 -2.648) 3.859 3.015 ( 7.407 13.212 1.317) 15.204 3.064 ( 7.992 14.678 5.271) 17.524 3.223 ( 12.478 12.779 1.856) 17.957 3.443 ( 11.571 -0.742 -7.196) 13.646 3.556 ( -12.769 3.608 5.018) 14.186 3.667 ( -13.534 5.444 -4.925) 15.397 4.035 ( 3.212 10.244 -4.544) 11.658 4.092 ( -2.829 9.434 -1.311) 9.936 4.117 ( 5.474 -9.852 0.919) 11.308 4.215 ( -3.153 -7.811 3.220) 9.018 4.354 ( 1.259 -3.972 5.377) 6.802 4.395 ( 1.158 -4.623 7.926) 9.249 4.414 ( -0.456 -5.933 6.903) 9.114 4.532 ( -7.633 -6.701 4.113) 10.958 4.719 ( 9.366 -5.718 6.397) 12.703 4.869 ( -2.733 -1.499 7.919) 8.510 5.171 ( -2.601 -4.796 -0.988) 5.544 5.204 ( -4.808 -7.940 -2.567) 9.631 5.464 ( 6.757 4.561 -0.369) 8.161 5.548 ( 1.169 -0.651 10.418) 10.504 5.585 ( -1.083 5.171 1.435) 5.475 5.654 ( -4.588 0.745 11.986) 12.855 5.844 ( 2.526 -7.912 0.360) 8.313 5.918 ( -4.647 -2.861 -1.229) 5.594 6.031 ( 1.130 -4.784 0.651) 4.959 6.063 ( -2.085 -2.190 -0.398) 3.050 6.747 ( 3.170 9.228 0.525) 9.772 6.762 ( 1.912 9.858 3.428) 10.611 6.892 ( 3.877 -1.371 10.514) 11.290 6.951 ( -0.279 -0.355 13.997) 14.004 7.225 ( 0.691 1.961 4.860) 5.286 7.289 ( -3.604 0.704 -1.595) 4.004 7.339 ( 2.047 -1.445 3.491) 4.297 7.455 ( -9.717 -7.041 6.399) 13.599 7.805 ( 0.649 -2.322 -2.462) 3.446 7.816 ( -0.288 -3.699 -5.968) 7.028 8.299 ( 7.568 6.652 4.509) 11.039 8.440 ( -6.343 4.529 -1.155) 7.879 9.540 ( 10.145 2.475 -4.457) 11.354 9.739 ( -9.955 0.513 -0.073) 9.968 9.904 ( 3.435 0.820 -5.722) 6.724 9.936 ( 0.081 1.227 -5.017) 5.166 10.030 ( 3.152 -1.157 -0.992) 3.501 10.096 ( -3.868 -2.518 -2.364) 5.186 11.208 ( 0.646 -0.438 -7.721) 7.760 11.227 ( -1.340 -1.141 -6.600) 6.831 11.608 ( -0.841 -4.956 -8.011) 9.458 11.616 ( -1.524 -5.424 -8.109) 9.874 11.901 ( 0.661 -0.318 5.739) 5.786 11.933 ( -2.702 -1.225 6.278) 6.944 12.511 ( 2.152 5.513 0.662) 5.955 12.516 ( 1.533 5.130 0.816) 5.416 14.261 ( 1.450 -1.615 0.265) 2.186 14.298 ( -2.353 -2.532 -0.062) 3.457 14.854 ( 4.631 4.529 -4.803) 8.064 14.923 ( -2.459 2.747 -6.156) 7.176 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 2.434 2.434 14.667) 15.066 1.114 ( -8.406 -8.406 12.170) 17.013 1.698 ( 10.678 10.678 1.609) 15.186 1.868 ( -3.328 -3.328 -1.277) 4.876 2.118 ( -2.736 -2.736 3.961) 5.537 2.217 ( -9.394 -9.394 2.267) 13.477 2.262 ( 1.608 1.608 6.294) 6.692 2.317 ( -3.906 -3.906 7.091) 8.989 2.615 ( 1.266 1.266 -3.940) 4.328 2.643 ( -1.359 -1.359 -4.238) 4.653 3.231 ( 9.322 9.322 -1.804) 13.306 3.332 ( 8.209 8.209 6.011) 13.073 3.371 ( 1.542 1.542 -8.944) 9.206 3.529 ( -5.855 -5.855 -0.859) 8.325 3.533 ( 13.434 13.434 -0.410) 19.004 3.726 ( -3.621 -3.621 -3.475) 6.189 4.014 ( 1.230 1.230 4.098) 4.452 4.097 ( -0.770 -0.770 -1.558) 1.901 4.104 ( -1.921 -1.921 3.314) 4.285 4.120 ( -3.887 -3.887 9.513) 10.987 4.203 ( -5.475 -5.475 2.506) 8.139 4.308 ( -10.304 -10.304 4.814) 15.347 4.464 ( 9.033 9.033 2.186) 12.961 4.580 ( 0.108 0.108 7.690) 7.692 4.664 ( 9.133 9.133 0.853) 12.944 4.882 ( 0.379 0.379 9.750) 9.765 4.967 ( -10.094 -10.094 -7.269) 16.019 5.055 ( -8.812 -8.812 -0.641) 12.478 5.541 ( 3.286 3.286 3.263) 5.678 5.564 ( 1.009 1.009 11.221) 11.311 5.681 ( 1.214 1.214 10.511) 10.650 5.688 ( 3.722 3.722 1.609) 5.504 5.735 ( -1.685 -1.685 -0.232) 2.394 5.819 ( -6.072 -6.072 -1.594) 8.734 5.985 ( -0.223 -0.223 -1.858) 1.884 6.016 ( -2.790 -2.790 -1.183) 4.119 6.865 ( 2.060 2.060 19.925) 20.137 6.906 ( -1.293 -1.293 22.203) 22.278 6.950 ( 7.424 7.424 -0.603) 10.516 6.959 ( 6.296 6.296 0.657) 8.928 7.255 ( -1.180 -1.180 2.695) 3.169 7.256 ( -3.817 -3.817 2.421) 5.916 7.299 ( -1.205 -1.205 0.889) 1.922 7.301 ( -5.264 -5.264 7.127) 10.306 7.785 ( -0.315 -0.315 -8.152) 8.164 7.786 ( -0.324 -0.324 -6.378) 6.395 8.420 ( 5.464 5.464 3.058) 8.311 8.482 ( -0.539 -0.539 0.669) 1.014 9.604 ( 4.374 4.374 -1.459) 6.356 9.696 ( -4.572 -4.572 0.540) 6.488 9.934 ( 2.090 2.090 -5.977) 6.668 9.953 ( 0.317 0.317 -5.830) 5.847 10.016 ( 0.107 0.107 -1.103) 1.114 10.045 ( -2.641 -2.641 -1.400) 3.989 11.206 ( 0.172 0.172 -7.152) 7.156 11.212 ( -0.463 -0.463 -6.694) 6.726 11.542 ( -1.753 -1.753 -11.357) 11.624 11.545 ( -2.017 -2.017 -11.159) 11.518 11.898 ( 0.161 0.161 5.898) 5.902 11.909 ( -1.036 -1.036 5.997) 6.173 12.585 ( 2.098 2.098 1.116) 3.170 12.586 ( 1.965 1.965 1.141) 3.004 14.245 ( -0.025 -0.025 0.448) 0.450 14.259 ( -1.458 -1.458 0.318) 2.087 14.924 ( 2.632 2.632 -5.228) 6.418 14.949 ( -0.012 -0.012 -5.680) 5.680 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 0.000 20.638) 20.638 0.884 ( -0.000 0.000 20.638) 20.638 1.951 ( 0.000 0.000 44.893) 44.893 2.193 ( 0.000 0.000 -1.443) 1.443 2.223 ( 0.000 0.000 -0.157) 0.157 2.223 ( 0.000 0.000 -0.157) 0.157 2.274 ( 0.000 -0.000 -1.034) 1.034 2.424 ( 0.000 0.000 -13.426) 13.426 2.424 ( 0.000 0.000 -13.426) 13.426 2.710 ( -0.000 0.000 -10.366) 10.366 2.983 ( 0.000 0.000 -12.042) 12.042 2.983 ( -0.000 -0.000 -12.042) 12.042 3.000 ( 0.000 0.000 -20.799) 20.799 3.131 ( -0.000 0.000 16.936) 16.936 3.327 ( -0.000 -0.000 -0.218) 0.218 3.327 ( -0.000 0.000 -0.218) 0.218 3.393 ( -0.000 -0.000 12.399) 12.399 4.250 ( 0.000 0.000 9.801) 9.801 4.250 ( -0.000 0.000 9.801) 9.801 4.488 ( 0.000 0.000 4.829) 4.829 4.488 ( 0.000 0.000 4.829) 4.829 4.605 ( 0.000 0.000 -1.861) 1.861 4.753 ( 0.000 0.000 10.986) 10.986 4.769 ( 0.000 0.000 4.491) 4.491 5.068 ( 0.000 0.000 -3.308) 3.308 5.079 ( 0.000 0.000 21.468) 21.468 5.263 ( 0.000 0.000 13.546) 13.546 5.263 ( 0.000 -0.000 13.546) 13.546 5.886 ( 0.000 0.000 6.011) 6.011 5.904 ( 0.000 0.000 -3.125) 3.125 5.909 ( -0.000 -0.000 1.456) 1.456 5.909 ( 0.000 0.000 1.456) 1.456 5.912 ( 0.000 0.000 23.698) 23.698 6.175 ( -0.000 0.000 3.642) 3.642 6.175 ( 0.000 -0.000 3.642) 3.642 6.306 ( -0.000 -0.000 0.205) 0.205 6.380 ( 0.000 0.000 -7.451) 7.451 6.423 ( 0.000 0.000 -7.008) 7.008 6.499 ( -0.000 0.000 -0.002) 0.002 6.849 ( 0.000 0.000 3.714) 3.714 6.849 ( 0.000 0.000 3.714) 3.714 7.579 ( 0.000 0.000 -5.215) 5.215 7.579 ( 0.000 0.000 -5.215) 5.215 7.602 ( -0.000 0.000 11.476) 11.476 8.107 ( 0.000 0.000 -18.543) 18.543 8.129 ( 0.000 0.000 7.378) 7.378 8.129 ( -0.000 0.000 7.378) 7.378 8.696 ( -0.000 0.000 17.221) 17.221 8.762 ( -0.000 0.000 3.760) 3.760 9.283 ( 0.000 -0.000 -10.375) 10.375 9.283 ( 0.000 -0.000 -10.375) 10.375 9.705 ( -0.000 -0.000 -7.989) 7.989 9.953 ( -0.000 -0.000 0.023) 0.023 10.906 ( 0.000 0.000 -17.312) 17.312 11.277 ( -0.000 -0.000 -3.412) 3.412 11.538 ( 0.000 0.000 -4.255) 4.255 11.841 ( 0.000 0.000 -1.834) 1.834 11.841 ( 0.000 0.000 -1.834) 1.834 11.867 ( 0.000 0.000 -1.606) 1.606 11.867 ( 0.000 0.000 -1.606) 1.606 12.363 ( 0.000 0.000 4.690) 4.690 12.818 ( -0.000 -0.000 -2.371) 2.371 14.255 ( -0.000 -0.000 0.378) 0.378 14.255 ( 0.000 0.000 0.378) 0.378 14.430 ( 0.000 0.000 -2.449) 2.449 14.430 ( 0.000 0.000 -2.449) 2.449 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 2.975 0.000 20.549) 20.763 0.977 ( 9.093 0.000 17.928) 20.102 2.076 ( -7.938 0.000 0.704) 7.969 2.121 ( 15.737 0.000 36.618) 39.856 2.243 ( -0.111 0.000 -3.326) 3.328 2.243 ( -1.872 0.000 -2.979) 3.519 2.332 ( 4.729 0.000 -2.101) 5.174 2.353 ( -5.669 0.000 -5.862) 8.155 2.482 ( 4.824 0.000 -9.645) 10.784 2.666 ( 0.181 0.000 -9.622) 9.624 2.888 ( 0.796 0.000 -14.378) 14.400 2.997 ( -1.105 0.000 -4.089) 4.236 3.050 ( -3.354 0.000 3.335) 4.730 3.209 ( -7.958 0.000 1.492) 8.097 3.274 ( 14.499 0.000 -17.296) 22.569 3.400 ( 4.897 0.000 5.580) 7.424 3.466 ( 3.576 0.000 8.315) 9.052 4.208 ( -4.640 0.000 10.191) 11.198 4.263 ( 1.178 0.000 8.290) 8.373 4.487 ( 1.044 0.000 5.923) 6.015 4.527 ( 3.783 0.000 5.407) 6.599 4.658 ( 5.258 0.000 -0.544) 5.286 4.769 ( 0.706 0.000 4.548) 4.603 4.822 ( 6.243 0.000 9.324) 11.221 4.961 ( -9.242 0.000 0.970) 9.293 5.012 ( -4.922 0.000 19.661) 20.268 5.277 ( 0.008 0.000 9.143) 9.143 5.278 ( 1.076 0.000 14.166) 14.207 5.814 ( -6.516 0.000 6.730) 9.368 5.857 ( -4.450 0.000 8.023) 9.175 5.862 ( -3.282 0.000 6.341) 7.140 5.874 ( -2.534 0.000 2.399) 3.490 5.996 ( 4.864 0.000 0.983) 4.962 6.102 ( -2.811 0.000 5.869) 6.508 6.131 ( -4.927 0.000 3.734) 6.182 6.326 ( 2.460 0.000 0.528) 2.516 6.377 ( -3.285 0.000 -3.190) 4.580 6.399 ( 1.851 0.000 -7.787) 8.004 6.598 ( 7.614 0.000 5.925) 9.648 6.910 ( 6.083 0.000 3.591) 7.064 7.095 ( 15.748 0.000 -6.217) 16.931 7.398 ( -8.995 0.000 3.035) 9.493 7.583 ( 0.185 0.000 -4.958) 4.961 7.655 ( -0.255 0.000 4.393) 4.401 8.115 ( -1.363 0.000 6.938) 7.071 8.132 ( -0.551 0.000 8.154) 8.173 8.175 ( 3.917 0.000 -12.723) 13.313 8.604 ( -13.188 0.000 1.847) 13.317 8.715 ( 5.288 0.000 8.815) 10.279 9.388 ( 9.520 0.000 -9.485) 13.438 9.417 ( 10.748 0.000 -8.412) 13.648 9.726 ( 2.066 0.000 -7.722) 7.994 9.947 ( -0.509 0.000 -0.740) 0.898 10.912 ( 0.693 0.000 -17.185) 17.199 11.169 ( -28.110 0.000 0.477) 28.114 11.253 ( -3.753 0.000 -4.498) 5.858 11.836 ( -0.487 0.000 -1.837) 1.901 11.861 ( -0.663 0.000 -1.644) 1.773 11.871 ( 0.597 0.000 0.108) 0.607 12.020 ( 10.654 0.000 -2.607) 10.968 12.361 ( -0.254 0.000 3.830) 3.838 12.573 ( -18.498 0.000 5.635) 19.338 14.263 ( 0.758 0.000 0.232) 0.793 14.420 ( -1.028 0.000 -2.315) 2.533 14.438 ( 12.974 0.000 -7.120) 14.799 14.460 ( 3.084 0.000 -2.863) 4.208 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 9.522 0.000 15.594) 18.272 1.195 ( 13.013 0.000 12.784) 18.242 1.903 ( -10.243 0.000 2.242) 10.486 1.972 ( -19.479 0.000 -6.537) 20.546 2.271 ( 3.132 0.000 -3.951) 5.042 2.350 ( 6.699 0.000 1.622) 6.893 2.400 ( 2.153 0.000 -3.499) 4.108 2.529 ( 15.887 0.000 23.574) 28.428 2.575 ( 4.523 0.000 -5.091) 6.810 2.723 ( 4.916 0.000 -5.538) 7.406 2.873 ( -7.680 0.000 5.545) 9.473 2.971 ( 6.938 0.000 -9.511) 11.773 3.086 ( -2.693 0.000 1.431) 3.049 3.118 ( 6.606 0.000 -8.006) 10.380 3.455 ( 0.244 0.000 7.327) 7.331 3.483 ( 6.604 0.000 -9.048) 11.202 3.508 ( 1.313 0.000 -2.587) 2.901 4.058 ( -11.683 0.000 13.253) 17.667 4.296 ( 2.809 0.000 5.441) 6.124 4.558 ( 6.051 0.000 7.207) 9.410 4.614 ( 4.678 0.000 6.262) 7.816 4.751 ( 3.317 0.000 3.264) 4.654 4.766 ( -10.093 0.000 0.827) 10.126 4.837 ( 5.987 0.000 1.577) 6.191 4.945 ( 4.546 0.000 8.991) 10.075 4.957 ( 0.911 0.000 16.608) 16.633 5.259 ( -0.341 0.000 6.812) 6.821 5.310 ( 2.525 0.000 13.535) 13.768 5.657 ( -9.850 0.000 4.485) 10.823 5.747 ( -8.270 0.000 5.264) 9.803 5.769 ( -4.165 0.000 2.959) 5.109 5.845 ( -0.820 0.000 5.787) 5.845 5.988 ( -5.359 0.000 3.099) 6.190 6.008 ( -6.896 0.000 5.444) 8.786 6.168 ( 7.693 0.000 2.169) 7.993 6.343 ( 0.230 0.000 -1.390) 1.409 6.390 ( 3.511 0.000 -1.675) 3.890 6.436 ( 1.739 0.000 -7.183) 7.390 6.747 ( 7.450 0.000 7.965) 10.906 7.068 ( 10.152 0.000 3.455) 10.724 7.104 ( -8.777 0.000 -3.594) 9.484 7.419 ( 4.848 0.000 6.269) 7.925 7.569 ( -2.280 0.000 -3.537) 4.208 7.656 ( 1.107 0.000 8.977) 9.045 8.076 ( -4.485 0.000 11.706) 12.536 8.085 ( -1.335 0.000 5.569) 5.727 8.185 ( -2.065 0.000 -8.613) 8.857 8.349 ( -12.377 0.000 0.806) 12.403 8.962 ( 18.823 0.000 -3.072) 19.072 9.577 ( 8.670 0.000 -8.619) 12.225 9.613 ( 9.055 0.000 -7.348) 11.661 9.771 ( 2.152 0.000 -7.208) 7.522 9.937 ( -0.424 0.000 -2.846) 2.877 10.585 ( -30.271 0.000 3.419) 30.463 10.937 ( 2.066 0.000 -16.604) 16.732 11.177 ( -4.680 0.000 -7.995) 9.264 11.825 ( -0.509 0.000 -1.846) 1.915 11.844 ( -0.970 0.000 -1.732) 1.985 11.890 ( 1.606 0.000 3.400) 3.760 12.180 ( 4.575 0.000 0.538) 4.607 12.268 ( -10.100 0.000 5.764) 11.629 12.364 ( -0.655 0.000 1.466) 1.606 14.284 ( 1.441 0.000 -0.174) 1.451 14.392 ( -1.776 0.000 -1.938) 2.629 14.534 ( 4.427 0.000 -3.861) 5.875 14.619 ( 5.460 0.000 -9.413) 10.882 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 15.550 0.000 7.187) 17.131 1.448 ( 13.270 0.000 8.091) 15.542 1.597 ( -19.157 0.000 -0.540) 19.165 1.690 ( -12.062 0.000 4.548) 12.891 2.347 ( 4.240 0.000 -3.783) 5.682 2.407 ( -1.541 0.000 -4.029) 4.314 2.473 ( 6.620 0.000 -0.345) 6.629 2.592 ( -5.006 0.000 2.453) 5.575 2.652 ( 3.936 0.000 -1.608) 4.252 2.742 ( -5.841 0.000 1.958) 6.160 2.910 ( 9.172 0.000 1.579) 9.307 3.006 ( -1.797 0.000 -4.195) 4.564 3.263 ( 8.136 0.000 -2.449) 8.497 3.267 ( 17.203 0.000 7.803) 18.890 3.401 ( -5.643 0.000 3.813) 6.811 3.497 ( -4.351 0.000 -9.844) 10.763 3.566 ( 4.921 0.000 0.896) 5.002 3.775 ( -16.347 0.000 15.385) 22.448 4.387 ( 6.774 0.000 4.345) 8.047 4.542 ( -8.853 0.000 4.207) 9.802 4.690 ( 3.398 0.000 6.731) 7.540 4.748 ( 8.928 0.000 4.850) 10.161 4.749 ( -2.655 0.000 6.468) 6.992 4.916 ( -7.063 0.000 5.547) 8.981 4.980 ( 8.096 0.000 3.865) 8.971 5.035 ( 3.346 0.000 8.466) 9.103 5.347 ( 9.368 0.000 7.377) 11.924 5.359 ( 2.412 0.000 11.764) 12.008 5.462 ( -9.245 0.000 5.010) 10.516 5.555 ( -11.374 0.000 6.293) 12.999 5.740 ( 2.284 0.000 0.491) 2.336 5.849 ( 1.373 0.000 6.825) 6.962 5.850 ( -7.926 0.000 0.808) 7.967 5.901 ( -4.154 0.000 6.733) 7.912 6.308 ( 5.891 0.000 -0.343) 5.901 6.362 ( 0.218 0.000 -1.849) 1.862 6.442 ( 1.796 0.000 -4.206) 4.574 6.456 ( 0.234 0.000 -6.030) 6.034 6.859 ( 4.464 0.000 5.029) 6.724 6.954 ( -6.352 0.000 0.931) 6.420 7.278 ( 11.406 0.000 2.501) 11.677 7.472 ( -8.125 0.000 -0.232) 8.128 7.499 ( 5.505 0.000 15.480) 16.429 7.623 ( -5.709 0.000 18.355) 19.222 8.045 ( 2.164 0.000 2.021) 2.961 8.084 ( 1.690 0.000 2.961) 3.409 8.120 ( -4.430 0.000 -4.374) 6.225 8.163 ( -6.898 0.000 0.890) 6.955 9.351 ( 20.640 0.000 -2.740) 20.821 9.639 ( -5.378 0.000 -3.783) 6.575 9.745 ( 4.676 0.000 -6.977) 8.399 9.791 ( -0.380 0.000 -6.910) 6.921 9.945 ( 2.186 0.000 -5.952) 6.341 10.103 ( -17.557 0.000 -2.925) 17.800 10.994 ( 3.936 0.000 -14.807) 15.321 11.082 ( -5.060 0.000 -11.683) 12.732 11.820 ( 0.030 0.000 -1.847) 1.847 11.827 ( -0.706 0.000 -1.812) 1.944 11.942 ( 4.192 0.000 5.873) 7.215 12.056 ( -7.865 0.000 7.533) 10.891 12.300 ( 3.807 0.000 -1.601) 4.130 12.349 ( -1.442 0.000 -0.331) 1.480 14.316 ( 1.930 0.000 -0.752) 2.072 14.355 ( -2.080 0.000 -1.382) 2.497 14.614 ( 3.686 0.000 -5.443) 6.574 14.659 ( -0.633 0.000 -7.517) 7.543 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 4.549 4.549 19.909) 20.923 0.996 ( 5.409 5.409 17.066) 18.702 2.070 ( -6.491 -6.491 0.307) 9.185 2.127 ( 0.173 0.173 1.083) 1.110 2.236 ( 6.261 6.261 12.074) 14.972 2.291 ( -5.500 -5.500 -10.479) 13.050 2.350 ( 9.329 9.329 14.287) 19.447 2.446 ( 5.427 5.427 -3.129) 8.288 2.473 ( 0.690 0.690 -0.683) 1.192 2.696 ( 4.115 4.115 -9.181) 10.870 2.737 ( -3.238 -3.238 -11.286) 12.180 2.995 ( -4.007 -4.007 8.134) 9.914 3.091 ( -5.615 -5.615 -1.693) 8.119 3.229 ( -1.752 -1.752 4.513) 5.149 3.324 ( 7.690 7.690 -11.662) 15.946 3.334 ( 5.513 5.513 -15.704) 17.533 3.637 ( 9.526 9.526 9.245) 16.339 4.204 ( -1.808 -1.808 8.225) 8.613 4.219 ( -2.922 -2.922 9.213) 10.097 4.434 ( -2.162 -2.162 6.016) 6.748 4.636 ( 6.383 6.383 6.176) 10.938 4.646 ( 0.918 0.918 1.846) 2.257 4.758 ( -0.481 -0.481 5.146) 5.191 4.848 ( -0.672 -0.672 3.568) 3.693 4.895 ( -4.764 -4.764 9.507) 11.652 5.013 ( 0.702 0.702 14.879) 14.912 5.218 ( -1.736 -1.736 10.394) 10.680 5.320 ( 0.598 0.598 10.483) 10.517 5.715 ( -8.019 -8.019 -1.997) 11.515 5.793 ( -4.241 -4.241 13.146) 14.450 5.845 ( -2.650 -2.650 7.269) 8.178 5.973 ( 2.648 2.648 4.414) 5.789 5.974 ( 1.353 1.353 -2.084) 2.829 6.037 ( -4.998 -4.998 2.473) 7.488 6.138 ( 0.381 0.381 7.084) 7.104 6.154 ( -6.524 -6.524 3.732) 9.952 6.400 ( 1.981 1.981 -5.997) 6.619 6.533 ( 5.620 5.620 0.194) 7.950 6.678 ( 6.850 6.850 6.752) 11.808 7.037 ( 5.956 5.956 -3.827) 9.252 7.173 ( 8.620 8.620 -4.243) 12.908 7.373 ( -4.050 -4.050 7.768) 9.651 7.428 ( -4.757 -4.757 -5.234) 8.524 7.747 ( 2.500 2.500 3.148) 4.734 8.044 ( -4.082 -4.082 6.091) 8.392 8.172 ( -0.547 -0.547 12.096) 12.121 8.239 ( 4.645 4.645 -12.717) 14.314 8.440 ( -9.132 -9.132 2.993) 13.257 8.832 ( 7.031 7.031 3.922) 10.689 9.376 ( 4.723 4.723 -11.299) 13.126 9.574 ( 9.737 9.737 -7.372) 15.619 9.743 ( 1.594 1.594 -7.619) 7.946 9.945 ( -0.231 -0.231 -1.358) 1.397 10.916 ( 0.572 0.572 -17.074) 17.093 10.958 ( -20.883 -20.883 3.668) 29.760 11.221 ( -2.676 -2.676 -5.812) 6.935 11.755 ( -4.389 -4.389 -2.816) 6.816 11.769 ( -4.796 -4.796 -2.181) 7.125 11.940 ( 2.776 2.776 1.543) 4.218 12.149 ( 8.782 8.782 -2.025) 12.584 12.370 ( 1.009 1.009 2.869) 3.205 12.437 ( -11.426 -11.426 7.441) 17.789 14.257 ( 0.065 0.065 0.547) 0.554 14.404 ( -1.328 -1.328 -1.859) 2.643 14.496 ( 3.279 3.279 -3.503) 5.811 14.549 ( 8.390 8.390 -9.631) 15.282 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 7.928 5.222 15.984) 18.591 1.195 ( 12.824 0.686 13.173) 18.397 1.867 ( -12.981 -2.212 2.339) 13.374 2.044 ( -16.264 3.686 -5.621) 17.598 2.204 ( 5.852 -4.390 1.081) 7.395 2.307 ( 3.128 -0.254 -4.068) 5.138 2.465 ( 1.332 -1.630 -4.167) 4.669 2.567 ( 5.159 1.034 -2.891) 6.003 2.633 ( 7.778 6.576 13.949) 17.272 2.773 ( 4.708 5.004 -2.605) 7.348 2.840 ( 8.923 1.358 6.295) 11.005 2.900 ( 0.459 -0.868 0.657) 1.181 2.967 ( -4.151 -6.952 0.686) 8.126 3.235 ( 2.193 -7.129 4.396) 8.658 3.376 ( 3.161 11.003 -12.980) 17.307 3.531 ( 7.100 4.719 -15.808) 17.960 3.771 ( 3.716 15.424 6.950) 17.321 4.061 ( -11.149 0.235 11.438) 15.975 4.240 ( 2.990 -5.685 5.547) 8.487 4.431 ( 2.356 -7.237 6.472) 9.990 4.658 ( 1.405 -1.276 4.944) 5.296 4.703 ( -8.129 -5.386 1.495) 9.865 4.765 ( 0.688 0.302 6.139) 6.184 4.778 ( 2.831 -6.082 6.566) 9.387 4.861 ( 0.720 -2.066 11.803) 12.004 5.055 ( 2.138 3.278 11.077) 11.748 5.229 ( 3.336 -0.551 5.759) 6.678 5.325 ( 0.615 0.756 10.223) 10.270 5.544 ( -9.162 -9.810 -1.876) 13.553 5.690 ( -5.994 -1.748 7.360) 9.652 5.775 ( -4.261 -1.911 6.456) 7.968 5.915 ( -4.976 3.977 3.397) 7.219 5.970 ( -2.137 -0.845 4.662) 5.198 6.032 ( -0.356 -6.299 1.451) 6.473 6.126 ( 1.857 -1.542 4.537) 5.139 6.137 ( 1.281 -2.095 4.184) 4.852 6.459 ( 4.148 3.169 -5.470) 7.561 6.616 ( 3.000 9.068 1.562) 9.678 6.819 ( 7.201 6.744 4.911) 11.020 7.110 ( -1.023 2.897 -5.746) 6.516 7.156 ( -0.835 4.757 4.863) 6.854 7.390 ( 1.220 -3.296 5.180) 6.260 7.465 ( 6.129 -3.305 -0.165) 6.965 7.749 ( -1.980 3.737 8.604) 9.588 7.967 ( -3.651 -6.093 4.607) 8.466 8.069 ( -8.226 -5.883 9.692) 14.008 8.272 ( -0.799 6.566 -2.496) 7.069 8.335 ( -3.474 0.403 0.486) 3.531 9.040 ( 15.644 7.020 -3.535) 17.507 9.525 ( 8.824 0.245 -10.521) 13.734 9.737 ( 6.658 7.360 -6.492) 11.860 9.776 ( 1.521 0.533 -7.517) 7.688 9.942 ( 0.034 0.490 -2.988) 3.028 10.488 ( -25.736 -9.906 4.201) 27.894 10.937 ( 1.748 0.125 -16.477) 16.570 11.153 ( -4.332 -2.315 -8.389) 9.720 11.694 ( -2.884 -9.281 -2.704) 10.088 11.696 ( -2.109 -9.703 -3.521) 10.535 11.974 ( 1.097 2.988 3.761) 4.927 12.224 ( -9.566 -4.152 6.690) 12.390 12.296 ( 6.118 8.479 -0.541) 10.470 12.398 ( 1.484 3.502 1.147) 3.973 14.269 ( 1.152 -1.002 0.390) 1.576 14.373 ( -1.862 -1.709 -1.312) 2.848 14.572 ( 4.442 3.536 -4.655) 7.341 14.673 ( 3.925 4.477 -9.943) 11.590 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 13.386 1.812 9.371) 16.440 1.442 ( 10.184 -0.859 7.562) 12.714 1.600 ( -11.875 1.572 4.704) 12.869 1.748 ( -14.555 4.163 2.033) 15.275 2.330 ( 6.523 -2.697 0.382) 7.068 2.365 ( 2.475 -1.276 -4.643) 5.413 2.466 ( -0.281 -2.249 -3.056) 3.805 2.542 ( -7.099 -1.337 3.525) 8.038 2.710 ( 4.522 -4.904 -1.536) 6.845 2.780 ( -2.165 1.648 -4.105) 4.924 2.875 ( 2.237 3.501 3.194) 5.241 2.922 ( -1.928 -3.009 2.711) 4.485 3.223 ( 15.955 2.702 1.080) 16.218 3.344 ( 7.675 -1.026 3.251) 8.398 3.407 ( 2.404 4.017 -5.080) 6.908 3.601 ( -1.084 10.841 -4.432) 11.762 3.771 ( -2.775 15.053 1.025) 15.341 3.803 ( -12.586 3.322 11.374) 17.286 4.333 ( 6.668 -5.707 4.460) 9.845 4.466 ( -4.511 -7.785 4.956) 10.273 4.586 ( 2.327 -7.765 3.774) 8.941 4.685 ( -3.247 -5.418 7.379) 9.713 4.723 ( 1.077 -4.873 7.657) 9.140 4.790 ( -2.876 -8.310 5.812) 10.541 4.962 ( 7.729 -3.130 7.570) 11.262 5.067 ( -1.383 0.622 8.595) 8.727 5.300 ( 0.427 -4.784 2.565) 5.445 5.322 ( -1.162 -2.357 6.441) 6.957 5.450 ( 2.857 -1.526 3.209) 4.560 5.573 ( -6.845 0.987 4.663) 8.341 5.724 ( 0.732 0.201 5.913) 5.962 5.803 ( -6.094 1.610 5.530) 8.385 5.952 ( 0.755 4.657 6.127) 7.732 5.995 ( -3.140 0.965 4.047) 5.212 6.153 ( 2.360 -7.243 0.163) 7.620 6.179 ( 0.359 -8.924 -0.743) 8.962 6.553 ( 5.326 7.221 -2.933) 9.440 6.630 ( -1.883 9.491 -0.392) 9.684 6.928 ( 4.313 6.901 1.230) 8.231 7.008 ( -4.847 5.240 0.119) 7.139 7.281 ( 8.594 -0.049 4.417) 9.663 7.406 ( -2.118 -3.240 5.352) 6.605 7.530 ( 3.672 0.950 11.307) 11.926 7.657 ( -7.389 2.102 15.401) 17.211 7.928 ( -0.334 -7.374 2.170) 7.694 7.952 ( -3.303 -8.652 3.725) 9.982 8.251 ( -0.174 7.916 2.451) 8.289 8.278 ( -2.550 7.619 -1.708) 8.214 9.384 ( 18.924 3.144 -2.839) 19.393 9.631 ( -1.415 0.635 -6.307) 6.495 9.786 ( -1.042 0.631 -5.952) 6.076 9.790 ( -0.951 1.772 -6.177) 6.496 9.957 ( 2.307 1.210 -5.548) 6.129 10.080 ( -13.847 -2.242 -3.009) 14.346 10.987 ( 3.455 -0.660 -14.776) 15.189 11.065 ( -4.645 -1.572 -11.776) 12.756 11.662 ( -0.570 -11.850 -3.159) 12.277 11.667 ( -0.969 -11.958 -3.555) 12.513 12.001 ( 2.304 1.865 5.164) 5.954 12.076 ( -5.790 -0.258 6.189) 8.479 12.385 ( 3.071 7.503 -0.522) 8.124 12.414 ( -0.095 5.995 0.055) 5.996 14.298 ( 1.796 -1.549 -0.116) 2.375 14.335 ( -2.051 -1.769 -0.726) 2.804 14.652 ( 3.659 3.471 -6.165) 7.966 14.699 ( -0.901 3.478 -8.075) 8.838 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 5.960 5.960 19.296) 21.057 1.268 ( 8.149 8.149 8.103) 14.088 1.790 ( -7.093 -7.093 7.608) 12.590 1.992 ( -6.668 -6.668 -5.910) 11.129 2.246 ( 4.112 4.112 3.341) 6.707 2.307 ( -0.117 -0.117 -3.549) 3.553 2.362 ( -2.460 -2.460 -0.805) 3.571 2.561 ( -0.888 -0.888 -6.690) 6.807 2.691 ( -1.748 -1.748 3.536) 4.314 2.737 ( -9.304 -9.304 1.404) 13.232 2.938 ( 2.841 2.841 1.880) 4.436 2.996 ( 9.995 9.995 -6.122) 15.404 3.051 ( 18.671 18.671 21.680) 34.165 3.157 ( -0.628 -0.628 -2.301) 2.466 3.480 ( 1.470 1.470 -14.410) 14.559 3.701 ( 9.940 9.940 -13.656) 19.599 3.977 ( -1.037 -1.037 8.086) 8.218 4.087 ( 5.408 5.408 6.778) 10.220 4.135 ( -1.830 -1.830 4.619) 5.295 4.321 ( -3.664 -3.664 5.770) 7.756 4.539 ( -8.111 -8.111 0.424) 11.479 4.623 ( -6.710 -6.710 10.661) 14.272 4.664 ( -2.783 -2.783 7.580) 8.540 4.767 ( -0.736 -0.736 5.984) 6.074 4.794 ( -3.712 -3.712 11.557) 12.693 5.087 ( 0.665 0.665 11.554) 11.592 5.251 ( -1.146 -1.146 0.249) 1.640 5.325 ( -1.451 -1.451 6.884) 7.183 5.374 ( -3.837 -3.837 -1.754) 5.703 5.661 ( -1.707 -1.707 4.504) 5.110 5.750 ( -0.486 -0.486 8.249) 8.278 5.840 ( -4.565 -4.565 -1.468) 6.620 5.946 ( -2.162 -2.162 4.344) 5.312 6.025 ( -3.103 -3.103 4.789) 6.495 6.045 ( 0.439 0.439 7.163) 7.190 6.167 ( -0.346 -0.346 6.715) 6.733 6.567 ( 8.133 8.133 -3.872) 12.136 6.758 ( 5.954 5.954 2.605) 8.814 6.960 ( 7.531 7.531 4.206) 11.450 7.171 ( 1.712 1.712 -9.342) 9.650 7.172 ( -0.579 -0.579 12.584) 12.610 7.374 ( 1.139 1.139 1.958) 2.535 7.471 ( 2.850 2.850 3.026) 5.040 7.766 ( -1.937 -1.937 14.052) 14.316 7.857 ( -5.326 -5.326 2.374) 7.898 7.910 ( -9.200 -9.200 11.071) 17.083 8.351 ( 2.215 2.215 7.881) 8.481 8.390 ( 3.436 3.436 -5.386) 7.255 9.210 ( 11.174 11.174 -3.977) 16.295 9.595 ( 5.835 5.835 -11.691) 14.309 9.787 ( 0.413 0.413 -8.404) 8.424 9.848 ( 3.439 3.439 -4.494) 6.622 9.955 ( 0.773 0.773 -3.232) 3.412 10.239 ( -14.755 -14.755 3.188) 21.110 10.946 ( 0.937 0.937 -16.017) 16.072 11.097 ( -3.358 -3.358 -9.741) 10.837 11.534 ( -7.036 -7.036 -5.737) 11.486 11.537 ( -6.561 -6.561 -6.329) 11.232 11.999 ( 0.304 0.304 4.640) 4.660 12.129 ( -5.066 -5.066 5.359) 8.948 12.442 ( 6.267 6.267 0.401) 8.872 12.477 ( 4.150 4.150 0.864) 5.932 14.259 ( 0.052 0.052 0.876) 0.879 14.336 ( -2.024 -2.024 -0.424) 2.893 14.650 ( 4.349 4.349 -5.971) 8.572 14.747 ( 2.631 2.631 -9.796) 10.479 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 8.213 2.019 15.431) 17.597 1.425 ( 2.995 -0.591 7.792) 8.368 1.657 ( -1.294 3.975 8.856) 9.793 1.811 ( -11.678 2.579 -0.121) 11.960 2.288 ( 4.156 -2.277 3.348) 5.802 2.341 ( 0.395 -1.994 -4.037) 4.520 2.401 ( 3.383 -4.003 0.258) 5.247 2.501 ( -7.909 -2.176 3.003) 8.735 2.589 ( 1.509 -4.754 -2.171) 5.439 2.660 ( -4.103 -8.328 2.988) 9.753 3.005 ( 3.515 7.900 -1.841) 8.841 3.058 ( -1.844 10.252 -2.999) 10.840 3.271 ( 10.731 1.933 -8.906) 14.079 3.418 ( 5.945 7.036 1.680) 9.364 3.470 ( 8.419 4.784 3.756) 10.386 3.773 ( -11.524 4.519 7.573) 14.511 3.900 ( 5.976 6.414 -5.956) 10.598 4.045 ( -6.662 9.801 -2.959) 12.214 4.206 ( 3.969 -4.063 5.992) 8.256 4.319 ( -4.962 -5.366 7.137) 10.215 4.433 ( 4.876 -6.929 2.712) 8.896 4.556 ( -1.719 -10.087 7.956) 12.961 4.598 ( -3.154 -5.126 8.431) 10.358 4.660 ( -6.296 -4.845 7.985) 11.264 4.865 ( 7.995 -6.598 7.307) 12.683 5.043 ( -8.477 -3.293 6.833) 11.375 5.177 ( 1.496 -7.133 3.350) 8.021 5.258 ( -5.000 -4.548 4.989) 8.401 5.455 ( 7.243 2.605 -0.373) 7.706 5.588 ( -6.141 1.097 0.805) 6.290 5.768 ( 3.190 2.890 7.132) 8.330 5.841 ( -0.177 -2.736 3.770) 4.662 5.870 ( -1.128 -3.647 2.243) 4.428 5.949 ( -4.883 -3.801 5.801) 8.482 6.076 ( 2.432 -2.304 6.767) 7.551 6.130 ( -2.884 -1.189 6.426) 7.144 6.729 ( 7.488 11.062 -1.891) 13.491 6.813 ( -0.766 9.945 1.082) 10.033 7.077 ( 4.011 7.638 -0.982) 8.683 7.126 ( -1.970 6.628 0.805) 6.962 7.269 ( 6.743 -0.875 7.558) 10.166 7.378 ( -2.520 0.097 6.266) 6.755 7.531 ( 4.485 -0.856 10.508) 11.457 7.666 ( -7.974 -1.424 14.212) 16.358 7.780 ( -2.357 -8.679 7.601) 11.775 7.790 ( -2.411 -7.593 4.421) 9.111 8.390 ( 1.986 6.551 4.166) 8.014 8.417 ( -0.430 6.470 -0.949) 6.553 9.464 ( 14.951 5.334 -1.950) 15.993 9.680 ( -0.649 4.013 -8.065) 9.031 9.779 ( -1.884 -0.406 -7.949) 8.180 9.806 ( -6.043 -1.434 -3.158) 6.968 9.978 ( 1.941 0.501 -4.105) 4.568 10.031 ( -4.950 -2.382 -3.484) 6.505 10.977 ( 2.346 -0.102 -14.652) 14.839 11.032 ( -3.319 -1.549 -12.138) 12.679 11.444 ( -2.182 -10.285 -7.742) 13.057 11.450 ( -2.586 -10.016 -7.901) 13.017 12.007 ( 1.027 -0.528 4.691) 4.831 12.048 ( -3.285 -2.098 4.808) 6.190 12.526 ( 2.440 6.367 0.705) 6.855 12.534 ( 1.471 5.744 0.808) 5.984 14.271 ( 1.118 -1.078 0.760) 1.729 14.299 ( -1.798 -1.802 0.276) 2.561 14.725 ( 3.230 3.752 -7.289) 8.812 14.764 ( -0.712 2.911 -8.645) 9.150 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 1.991 1.991 17.837) 18.057 1.401 ( -2.334 -2.334 13.746) 14.136 1.754 ( 6.178 6.178 4.869) 10.003 1.840 ( -1.055 -1.055 -0.596) 1.606 2.213 ( -2.086 -2.086 4.924) 5.740 2.263 ( -5.406 -5.406 1.706) 7.833 2.414 ( 3.878 3.878 4.976) 7.405 2.489 ( -1.737 -1.737 5.454) 5.982 2.503 ( -1.559 -1.559 -6.692) 7.045 2.550 ( -3.919 -3.919 1.066) 5.643 3.127 ( 4.487 4.487 -7.143) 9.554 3.169 ( 0.588 0.588 -9.325) 9.362 3.367 ( 7.748 7.748 -3.402) 11.473 3.467 ( -1.426 -1.426 -5.502) 5.860 3.638 ( 9.338 9.338 10.267) 16.727 3.768 ( -4.240 -4.240 6.667) 8.967 3.984 ( 3.697 3.697 -7.252) 8.940 4.060 ( -2.769 -2.769 -3.522) 5.267 4.208 ( 0.238 0.238 6.101) 6.110 4.303 ( -1.584 -1.584 8.126) 8.429 4.331 ( -3.890 -3.890 10.425) 11.788 4.455 ( -8.535 -8.535 8.377) 14.693 4.495 ( 9.626 9.626 1.231) 13.669 4.673 ( -1.323 -1.323 2.011) 2.748 4.737 ( -0.522 -0.522 6.765) 6.805 4.903 ( -10.528 -10.528 0.657) 14.904 5.115 ( 0.691 0.691 11.651) 11.692 5.167 ( -4.312 -4.312 8.845) 10.744 5.531 ( 4.910 4.910 -2.063) 7.244 5.607 ( -1.018 -1.018 -1.728) 2.249 5.718 ( -1.672 -1.672 -1.435) 2.766 5.777 ( -5.715 -5.715 -2.215) 8.380 5.881 ( 5.023 5.023 11.491) 13.509 5.952 ( -0.397 -0.397 12.724) 12.737 6.032 ( -0.599 -0.599 7.213) 7.263 6.078 ( -3.553 -3.553 7.620) 9.128 6.923 ( 7.481 7.481 -2.301) 10.827 6.961 ( 3.848 3.848 -0.877) 5.513 7.188 ( 3.596 3.596 -3.010) 5.909 7.221 ( 0.560 0.560 -6.784) 6.830 7.295 ( 6.170 6.170 17.128) 19.222 7.393 ( -0.272 -0.272 7.678) 7.688 7.502 ( -0.867 -0.867 21.911) 21.946 7.588 ( -6.942 -6.942 23.023) 25.028 7.656 ( -2.827 -2.827 2.878) 4.926 7.670 ( -3.751 -3.751 -2.720) 5.962 8.488 ( 3.299 3.299 3.295) 5.712 8.502 ( 2.001 2.001 1.195) 3.072 9.585 ( 7.180 7.180 0.218) 10.157 9.717 ( -5.609 -5.609 1.816) 8.138 9.757 ( 2.259 2.259 -11.009) 11.463 9.782 ( -0.349 -0.349 -10.590) 10.601 9.977 ( 0.172 0.172 -2.926) 2.936 9.997 ( -1.568 -1.568 -3.264) 3.946 10.988 ( 1.241 1.241 -13.949) 14.059 11.011 ( -0.926 -0.926 -12.749) 12.816 11.301 ( -4.006 -4.006 -11.693) 12.993 11.308 ( -4.457 -4.457 -11.583) 13.187 11.999 ( -0.023 -0.023 4.167) 4.167 12.012 ( -1.382 -1.382 4.146) 4.583 12.610 ( 2.345 2.345 1.161) 3.514 12.612 ( 2.148 2.148 1.179) 3.258 14.261 ( 0.015 0.015 1.106) 1.106 14.271 ( -1.075 -1.075 0.919) 1.777 14.782 ( 2.045 2.045 -8.087) 8.588 14.798 ( 0.477 0.477 -8.570) 8.596 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 0.000 18.694) 18.694 1.289 ( 0.000 0.000 18.694) 18.694 2.128 ( -0.000 0.000 -11.991) 11.991 2.128 ( -0.000 0.000 -11.991) 11.991 2.170 ( 0.000 0.000 -0.693) 0.693 2.239 ( -0.000 0.000 -2.178) 2.178 2.245 ( 0.000 0.000 -0.361) 0.361 2.245 ( 0.000 0.000 -0.361) 0.361 2.475 ( -0.000 0.000 -8.792) 8.792 2.612 ( -0.000 -0.000 -16.145) 16.145 2.698 ( 0.000 0.000 -14.664) 14.664 2.698 ( 0.000 0.000 -14.664) 14.664 2.847 ( 0.000 0.000 39.372) 39.372 3.342 ( 0.000 0.000 1.354) 1.354 3.342 ( -0.000 -0.000 1.354) 1.354 3.521 ( -0.000 0.000 20.581) 20.581 3.679 ( 0.000 0.000 14.822) 14.822 4.450 ( -0.000 0.000 8.647) 8.647 4.450 ( 0.000 0.000 8.647) 8.647 4.504 ( -0.000 0.000 -7.438) 7.438 4.590 ( 0.000 0.000 4.550) 4.550 4.590 ( -0.000 0.000 4.550) 4.550 4.685 ( 0.000 0.000 -12.682) 12.682 4.714 ( -0.000 0.000 -12.972) 12.972 5.221 ( -0.000 0.000 15.923) 15.923 5.494 ( 0.000 0.000 8.625) 8.625 5.494 ( 0.000 0.000 8.625) 8.625 5.498 ( 0.000 0.000 17.145) 17.145 5.907 ( 0.000 0.000 3.238) 3.238 5.952 ( -0.000 -0.000 2.825) 2.825 5.952 ( -0.000 0.000 2.825) 2.825 6.041 ( 0.000 0.000 8.463) 8.463 6.128 ( -0.000 0.000 0.646) 0.646 6.158 ( -0.000 0.000 -11.733) 11.733 6.234 ( 0.000 0.000 1.602) 1.602 6.234 ( 0.000 0.000 1.602) 1.602 6.241 ( 0.000 0.000 -10.376) 10.376 6.334 ( 0.000 0.000 -0.219) 0.219 6.745 ( 0.000 0.000 19.602) 19.602 6.951 ( 0.000 0.000 6.177) 6.177 6.951 ( -0.000 0.000 6.177) 6.177 7.477 ( 0.000 0.000 -4.806) 4.806 7.477 ( 0.000 0.000 -4.806) 4.806 7.753 ( -0.000 0.000 -15.783) 15.783 7.998 ( 0.000 0.000 27.478) 27.478 8.278 ( 0.000 0.000 7.100) 7.100 8.278 ( 0.000 0.000 7.100) 7.100 8.871 ( 0.000 0.000 6.929) 6.929 9.050 ( 0.000 0.000 -11.682) 11.682 9.050 ( -0.000 0.000 -11.682) 11.682 9.089 ( 0.000 0.000 20.902) 20.902 9.510 ( 0.000 0.000 -10.818) 10.818 9.803 ( 0.000 0.000 -15.308) 15.308 10.500 ( -0.000 0.000 -21.801) 21.801 11.235 ( -0.000 0.000 -0.225) 0.225 11.443 ( 0.000 0.000 -4.877) 4.877 11.806 ( 0.000 0.000 -1.376) 1.376 11.806 ( 0.000 0.000 -1.376) 1.376 11.833 ( 0.000 0.000 -1.645) 1.645 11.833 ( -0.000 0.000 -1.645) 1.645 12.467 ( -0.000 0.000 5.343) 5.343 12.758 ( -0.000 0.000 -3.483) 3.483 14.265 ( 0.000 0.000 0.575) 0.575 14.265 ( 0.000 0.000 0.575) 0.575 14.378 ( 0.000 0.000 -2.411) 2.411 14.378 ( 0.000 0.000 -2.411) 2.411 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 2.767 0.000 19.234) 19.432 1.338 ( 4.974 0.000 16.960) 17.675 2.066 ( -5.604 0.000 -4.850) 7.411 2.092 ( -5.888 0.000 -8.122) 10.032 2.160 ( 0.899 0.000 -1.207) 1.505 2.257 ( 1.431 0.000 -1.453) 2.039 2.276 ( 2.620 0.000 -3.426) 4.313 2.339 ( 7.526 0.000 -3.477) 8.290 2.436 ( -1.064 0.000 -11.997) 12.044 2.586 ( 4.550 0.000 -9.777) 10.784 2.740 ( 4.728 0.000 -14.326) 15.086 2.900 ( 12.280 0.000 -14.471) 18.979 2.962 ( 10.304 0.000 32.021) 33.638 3.201 ( -10.531 0.000 5.398) 11.834 3.236 ( -8.237 0.000 1.816) 8.434 3.615 ( 5.038 0.000 14.904) 15.733 3.713 ( 1.621 0.000 13.608) 13.705 4.395 ( -3.375 0.000 5.651) 6.582 4.431 ( -1.797 0.000 6.210) 6.465 4.573 ( 4.890 0.000 -1.613) 5.149 4.596 ( 1.927 0.000 3.778) 4.241 4.656 ( 4.822 0.000 -0.555) 4.854 4.712 ( 4.289 0.000 -7.226) 8.403 4.731 ( 0.617 0.000 -9.538) 9.558 5.228 ( 0.670 0.000 17.524) 17.537 5.378 ( -7.292 0.000 14.397) 16.139 5.436 ( -5.003 0.000 5.966) 7.786 5.515 ( -0.523 0.000 8.293) 8.309 5.841 ( -5.732 0.000 3.364) 6.647 5.925 ( -2.514 0.000 2.952) 3.877 5.959 ( -5.138 0.000 0.633) 5.177 6.031 ( -1.583 0.000 8.242) 8.393 6.037 ( -0.135 0.000 1.111) 1.119 6.162 ( -0.366 0.000 -4.921) 4.935 6.216 ( -0.044 0.000 -1.805) 1.805 6.243 ( 0.803 0.000 -2.823) 2.935 6.328 ( 0.048 0.000 -0.845) 0.846 6.372 ( 3.025 0.000 5.096) 5.926 6.792 ( 6.457 0.000 8.216) 10.450 7.007 ( 5.703 0.000 5.810) 8.141 7.020 ( 4.300 0.000 3.163) 5.338 7.398 ( -1.727 0.000 -2.168) 2.771 7.487 ( 0.893 0.000 -4.480) 4.568 7.864 ( 6.389 0.000 -10.601) 12.377 7.974 ( -0.961 0.000 21.444) 21.466 8.248 ( -2.870 0.000 5.906) 6.566 8.338 ( 4.446 0.000 10.130) 11.063 8.645 ( -15.042 0.000 1.802) 15.149 8.966 ( -1.709 0.000 8.055) 8.234 9.235 ( 9.261 0.000 0.615) 9.281 9.252 ( 12.744 0.000 -6.433) 14.276 9.542 ( 3.097 0.000 -9.900) 10.373 9.797 ( -0.612 0.000 -14.548) 14.561 10.505 ( 0.749 0.000 -21.967) 21.979 11.148 ( -17.022 0.000 -1.632) 17.100 11.174 ( -13.686 0.000 -2.875) 13.985 11.801 ( -0.523 0.000 -1.406) 1.500 11.825 ( -0.718 0.000 -1.658) 1.807 11.872 ( 3.899 0.000 0.186) 3.903 11.963 ( 10.502 0.000 -2.725) 10.850 12.445 ( -2.149 0.000 4.287) 4.796 12.625 ( -11.872 0.000 0.152) 11.873 14.269 ( 0.432 0.000 0.420) 0.602 14.348 ( 7.060 0.000 -2.350) 7.441 14.371 ( -0.729 0.000 -2.269) 2.383 14.402 ( 2.354 0.000 -2.621) 3.523 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 4.692 0.000 18.932) 19.505 1.463 ( 7.776 0.000 12.929) 15.087 1.901 ( -12.189 0.000 0.398) 12.196 1.938 ( -7.575 0.000 0.250) 7.579 2.210 ( 3.820 0.000 -1.192) 4.002 2.314 ( 4.547 0.000 -3.385) 5.668 2.316 ( 1.382 0.000 -4.386) 4.599 2.484 ( 7.217 0.000 -3.267) 7.922 2.500 ( 5.341 0.000 -13.487) 14.506 2.713 ( 7.222 0.000 -7.017) 10.070 2.888 ( 9.655 0.000 -10.324) 14.135 2.980 ( -8.333 0.000 1.178) 8.416 3.000 ( -8.963 0.000 3.529) 9.633 3.109 ( 9.330 0.000 -13.106) 16.088 3.295 ( 13.646 0.000 21.331) 25.322 3.627 ( -4.715 0.000 8.591) 9.800 3.711 ( -0.652 0.000 11.944) 11.961 4.314 ( -6.311 0.000 10.559) 12.302 4.424 ( 2.170 0.000 5.393) 5.813 4.669 ( 5.100 0.000 -1.367) 5.279 4.677 ( 6.369 0.000 3.323) 7.184 4.709 ( -3.013 0.000 -2.798) 4.112 4.732 ( 4.081 0.000 -5.760) 7.059 4.866 ( 9.911 0.000 2.195) 10.151 5.192 ( -6.463 0.000 10.961) 12.724 5.269 ( -3.417 0.000 12.923) 13.367 5.395 ( 3.198 0.000 8.343) 8.935 5.510 ( 0.182 0.000 5.105) 5.109 5.696 ( -9.068 0.000 3.581) 9.750 5.826 ( -6.466 0.000 1.085) 6.556 5.848 ( -6.046 0.000 4.271) 7.402 5.999 ( -1.065 0.000 7.691) 7.765 6.048 ( -2.626 0.000 0.043) 2.627 6.113 ( -4.014 0.000 4.044) 5.698 6.193 ( -0.834 0.000 -3.859) 3.948 6.275 ( 2.179 0.000 -7.643) 7.947 6.339 ( 0.559 0.000 -3.346) 3.392 6.361 ( -2.314 0.000 7.372) 7.727 6.935 ( 6.497 0.000 1.449) 6.657 7.047 ( 0.030 0.000 7.132) 7.132 7.155 ( 9.404 0.000 5.004) 10.653 7.501 ( 0.133 0.000 -3.146) 3.149 7.512 ( 11.096 0.000 -0.269) 11.099 7.911 ( 0.304 0.000 9.772) 9.777 8.012 ( 3.591 0.000 2.287) 4.257 8.183 ( -3.501 0.000 3.513) 4.960 8.357 ( -3.657 0.000 13.199) 13.696 8.374 ( -12.804 0.000 1.715) 12.918 9.065 ( 12.637 0.000 9.788) 15.984 9.409 ( 8.484 0.000 -5.212) 9.957 9.466 ( 9.388 0.000 -6.221) 11.263 9.608 ( 3.194 0.000 -8.186) 8.787 9.783 ( -0.644 0.000 -12.488) 12.505 10.539 ( 2.970 0.000 -21.764) 21.966 10.641 ( -29.038 0.000 2.745) 29.168 10.997 ( -10.026 0.000 -8.990) 13.466 11.790 ( -0.567 0.000 -1.487) 1.592 11.808 ( -1.030 0.000 -1.678) 1.969 11.957 ( 4.770 0.000 3.174) 5.730 12.140 ( 7.863 0.000 -2.792) 8.344 12.386 ( -11.813 0.000 4.188) 12.533 12.396 ( -2.969 0.000 1.605) 3.375 14.282 ( 0.860 0.000 -0.010) 0.860 14.352 ( -1.230 0.000 -1.869) 2.237 14.458 ( 3.217 0.000 -3.255) 4.577 14.472 ( 4.985 0.000 -5.062) 7.104 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 7.554 0.000 15.256) 17.024 1.621 ( 8.603 0.000 8.409) 12.030 1.677 ( -10.764 0.000 8.457) 13.689 1.784 ( -8.453 0.000 4.227) 9.451 2.283 ( 3.285 0.000 -2.766) 4.294 2.322 ( -0.805 0.000 -4.232) 4.308 2.425 ( 6.791 0.000 -4.031) 7.897 2.537 ( -3.158 0.000 -7.518) 8.155 2.621 ( 7.759 0.000 -0.647) 7.786 2.788 ( -9.667 0.000 2.757) 10.052 2.814 ( 3.422 0.000 -10.952) 11.474 2.867 ( -2.774 0.000 -8.225) 8.681 3.167 ( 15.165 0.000 -6.374) 16.450 3.275 ( 8.614 0.000 -5.908) 10.445 3.414 ( -3.706 0.000 6.256) 7.271 3.446 ( -13.224 0.000 0.371) 13.229 3.831 ( 14.535 0.000 18.765) 23.736 4.123 ( -13.773 0.000 16.366) 21.390 4.510 ( 5.969 0.000 6.613) 8.909 4.624 ( -5.578 0.000 3.591) 6.634 4.757 ( 3.564 0.000 -0.328) 3.579 4.786 ( 0.772 0.000 -2.374) 2.496 4.830 ( 9.423 0.000 2.981) 9.884 5.021 ( -10.193 0.000 4.205) 11.026 5.062 ( 10.565 0.000 4.088) 11.328 5.222 ( -4.315 0.000 8.429) 9.469 5.496 ( -0.968 0.000 0.736) 1.216 5.522 ( 8.747 0.000 9.712) 13.071 5.550 ( -5.385 0.000 4.825) 7.230 5.698 ( -9.171 0.000 7.132) 11.618 5.776 ( 2.938 0.000 2.483) 3.846 5.911 ( -9.278 0.000 3.750) 10.007 6.000 ( 1.155 0.000 7.124) 7.217 6.041 ( -3.106 0.000 6.399) 7.113 6.232 ( 3.745 0.000 -7.807) 8.658 6.305 ( -3.549 0.000 -2.589) 4.393 6.313 ( 1.750 0.000 -7.497) 7.699 6.338 ( -0.712 0.000 -5.895) 5.938 7.019 ( 2.781 0.000 7.325) 7.835 7.049 ( -0.394 0.000 12.148) 12.154 7.338 ( 9.037 0.000 3.221) 9.593 7.469 ( -4.164 0.000 -0.147) 4.166 7.729 ( 10.636 0.000 -0.045) 10.636 7.881 ( -4.642 0.000 2.289) 5.176 8.096 ( 5.762 0.000 11.582) 12.936 8.137 ( -0.663 0.000 1.736) 1.858 8.186 ( -6.351 0.000 1.496) 6.524 8.231 ( -7.976 0.000 15.783) 17.684 9.380 ( 16.868 0.000 3.582) 17.244 9.525 ( 1.944 0.000 -6.475) 6.761 9.601 ( 4.661 0.000 -6.466) 7.971 9.643 ( 0.089 0.000 -6.987) 6.988 9.800 ( 4.798 0.000 -7.193) 8.647 10.102 ( -25.494 0.000 3.495) 25.733 10.636 ( 7.113 0.000 -19.652) 20.899 10.802 ( -9.952 0.000 -15.010) 18.010 11.783 ( -0.013 0.000 -1.589) 1.589 11.790 ( -0.717 0.000 -1.661) 1.809 12.056 ( 5.837 0.000 4.999) 7.685 12.190 ( -8.586 0.000 5.241) 10.059 12.262 ( 5.071 0.000 -2.048) 5.469 12.339 ( -3.289 0.000 -0.653) 3.353 14.301 ( 1.220 0.000 -0.620) 1.369 14.327 ( -1.384 0.000 -1.283) 1.888 14.512 ( 2.100 0.000 -4.232) 4.724 14.526 ( 0.846 0.000 -5.169) 5.237 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 2.475 2.475 16.712) 17.075 1.375 ( 4.364 4.364 18.681) 19.674 2.052 ( -2.647 -2.647 -1.953) 4.222 2.078 ( -3.831 -3.831 -9.260) 10.729 2.172 ( 2.080 2.080 3.157) 4.315 2.196 ( -1.296 -1.296 -3.705) 4.134 2.355 ( 3.119 3.119 -3.309) 5.514 2.361 ( 1.636 1.636 -7.062) 7.431 2.500 ( 2.902 2.902 -8.587) 9.517 2.501 ( 4.094 4.094 -8.402) 10.204 2.910 ( 7.410 7.410 -13.498) 17.089 2.929 ( 5.242 5.242 -16.588) 18.169 3.056 ( 8.300 8.300 30.937) 33.089 3.118 ( -5.568 -5.568 2.341) 8.215 3.208 ( -3.524 -3.524 1.605) 5.236 3.504 ( -4.325 -4.325 16.309) 17.418 3.874 ( 8.729 8.729 12.812) 17.792 4.335 ( -3.987 -3.987 2.011) 5.986 4.412 ( -3.182 -3.182 8.453) 9.576 4.533 ( -1.650 -1.650 2.736) 3.596 4.615 ( 1.185 1.185 -4.878) 5.158 4.705 ( 2.064 2.064 -8.904) 9.371 4.750 ( 6.461 6.461 3.313) 9.719 4.758 ( 1.213 1.213 -3.042) 3.492 5.232 ( -0.401 -0.401 17.646) 17.655 5.330 ( -3.185 -3.185 12.790) 13.560 5.401 ( -4.536 -4.536 6.986) 9.485 5.486 ( -1.423 -1.423 5.942) 6.274 5.707 ( -9.031 -9.031 1.486) 12.858 5.918 ( -6.043 -6.043 1.640) 8.702 5.919 ( -2.493 -2.493 -4.081) 5.393 6.001 ( -3.064 -3.064 7.851) 8.968 6.069 ( -2.027 -2.027 0.810) 2.978 6.108 ( 5.288 5.288 8.085) 11.014 6.229 ( -1.363 -1.363 -2.102) 2.852 6.262 ( 1.053 1.053 -1.746) 2.295 6.330 ( 0.609 0.609 6.983) 7.036 6.508 ( 8.030 8.030 -3.493) 11.881 6.828 ( 4.167 4.167 5.585) 8.119 6.975 ( 0.023 0.023 -1.478) 1.478 7.143 ( 7.739 7.739 4.628) 11.883 7.355 ( -1.017 -1.017 -1.556) 2.119 7.503 ( 2.076 2.076 1.435) 3.268 7.932 ( 4.067 4.067 -12.522) 13.780 7.959 ( -0.526 -0.526 20.212) 20.225 8.221 ( -1.612 -1.612 6.279) 6.680 8.399 ( 3.787 3.787 10.652) 11.923 8.529 ( -8.656 -8.656 5.465) 13.405 9.066 ( 1.731 1.731 16.546) 16.726 9.122 ( 4.009 4.009 -13.058) 14.235 9.437 ( 9.933 9.933 -4.627) 14.790 9.562 ( 1.822 1.822 -9.842) 10.174 9.796 ( -0.039 -0.039 -13.564) 13.564 10.511 ( 0.669 0.669 -22.086) 22.107 10.991 ( -17.120 -17.120 0.557) 24.218 11.108 ( -5.497 -5.497 -4.735) 9.102 11.702 ( -5.447 -5.447 -2.123) 7.990 11.722 ( -5.607 -5.607 -2.285) 8.252 11.973 ( 5.399 5.399 1.624) 7.807 12.100 ( 9.006 9.006 -2.524) 12.984 12.434 ( -0.921 -0.921 3.244) 3.496 12.530 ( -8.584 -8.584 2.090) 12.318 14.272 ( 0.321 0.321 0.977) 1.077 14.368 ( -0.576 -0.576 -1.503) 1.709 14.409 ( 5.212 5.212 -4.620) 8.699 14.422 ( 2.255 2.255 -3.434) 4.686 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 4.192 2.130 15.681) 16.371 1.495 ( 7.662 3.341 15.978) 18.033 1.909 ( -10.777 0.757 0.583) 10.819 1.974 ( -6.520 1.877 0.157) 6.786 2.203 ( 1.851 -2.682 -5.231) 6.163 2.249 ( 5.053 1.851 2.988) 6.155 2.343 ( 1.064 -1.324 -8.458) 8.627 2.497 ( 6.027 -0.096 -3.135) 6.795 2.608 ( 7.514 -0.874 -5.666) 9.451 2.630 ( 7.680 8.138 -8.301) 13.933 2.899 ( -7.633 -4.171 -2.745) 9.121 2.958 ( -4.217 -3.121 -0.682) 5.291 3.062 ( 1.881 6.983 -11.637) 13.701 3.191 ( 9.116 8.626 -7.754) 14.753 3.339 ( 9.374 4.129 17.537) 20.309 3.463 ( 3.103 -7.106 16.294) 18.045 3.935 ( -3.658 13.885 6.963) 15.958 4.275 ( -4.617 -4.325 7.265) 9.634 4.361 ( 1.310 -6.036 5.948) 8.575 4.539 ( 2.844 -7.936 2.933) 8.926 4.637 ( -0.385 -3.767 -2.757) 4.684 4.732 ( 0.379 1.495 -2.237) 2.718 4.776 ( 2.864 1.359 -1.141) 3.369 4.895 ( 6.521 0.799 4.720) 8.090 5.159 ( -6.551 -2.179 13.660) 15.306 5.264 ( -3.690 -0.479 6.850) 7.796 5.375 ( 2.411 -3.907 9.539) 10.586 5.470 ( -0.669 -2.604 3.942) 4.772 5.531 ( -8.639 -11.182 1.436) 14.203 5.793 ( -5.581 -1.710 3.250) 6.680 5.871 ( -4.828 -5.461 -0.291) 7.294 5.941 ( 0.038 -2.448 1.271) 2.759 6.017 ( -3.628 -2.011 3.329) 5.319 6.168 ( -1.485 4.845 7.379) 8.951 6.192 ( -0.386 -0.216 1.956) 2.005 6.285 ( -3.626 3.837 4.448) 6.904 6.348 ( 5.670 3.532 -2.336) 7.077 6.582 ( 0.209 13.430 -3.386) 13.852 6.934 ( 5.593 0.040 -0.262) 5.600 6.993 ( 1.537 -2.793 0.466) 3.222 7.262 ( 6.102 7.808 6.749) 11.989 7.426 ( 5.370 -2.417 -0.062) 5.890 7.578 ( 6.204 2.671 5.201) 8.525 7.936 ( -1.674 0.699 1.651) 2.453 7.993 ( 2.271 -1.156 8.295) 8.678 8.202 ( -1.089 3.568 1.914) 4.193 8.323 ( -7.685 -2.993 10.356) 13.239 8.460 ( -2.822 6.415 9.577) 11.867 9.125 ( 10.008 5.829 8.914) 14.615 9.306 ( 10.110 -3.937 -8.197) 13.598 9.595 ( 2.725 1.394 -9.175) 9.672 9.607 ( 6.152 5.882 -6.268) 10.570 9.799 ( 0.467 1.567 -10.845) 10.968 10.538 ( 0.512 -0.329 -20.230) 20.239 10.565 ( -23.705 -7.767 2.083) 25.032 10.966 ( -9.078 -3.214 -9.389) 13.450 11.629 ( -2.531 -12.223 -2.694) 12.770 11.639 ( -2.985 -12.080 -2.547) 12.701 12.051 ( 2.942 4.414 3.694) 6.464 12.236 ( 3.575 4.247 -2.209) 5.975 12.367 ( -6.062 0.356 4.190) 7.378 12.420 ( -0.445 2.718 1.002) 2.931 14.282 ( 0.730 0.060 0.894) 1.156 14.350 ( -1.232 -0.381 -0.864) 1.552 14.476 ( 3.199 1.906 -4.385) 5.753 14.505 ( 3.985 3.041 -6.382) 8.116 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 6.959 1.373 12.510) 14.381 1.626 ( 1.912 0.702 10.407) 10.605 1.729 ( -3.562 4.756 7.619) 9.662 1.834 ( -7.862 4.353 6.230) 10.935 2.254 ( 3.106 -3.218 -5.770) 7.301 2.298 ( -0.739 -0.109 -4.806) 4.863 2.425 ( 7.448 -2.905 -0.464) 8.008 2.544 ( -2.187 3.602 -3.106) 5.234 2.681 ( 0.639 -4.034 -4.005) 5.721 2.705 ( -3.862 -1.124 -0.556) 4.061 2.839 ( 6.117 4.619 -8.973) 11.801 2.910 ( -1.165 3.446 -1.381) 3.890 3.121 ( 4.472 -0.701 -9.992) 10.970 3.246 ( -6.475 -5.565 4.378) 9.595 3.448 ( 11.576 10.531 -7.501) 17.354 3.634 ( -1.135 9.983 5.775) 11.589 3.868 ( 6.543 3.969 12.238) 14.434 4.107 ( -12.348 -1.916 14.512) 19.150 4.452 ( 5.957 -5.935 6.215) 10.457 4.565 ( -5.733 -5.497 4.227) 8.997 4.648 ( 7.876 -8.608 2.380) 11.908 4.756 ( -0.584 -1.643 -0.163) 1.752 4.830 ( 2.676 -1.709 2.262) 3.899 4.910 ( -5.181 -8.197 5.889) 11.345 5.113 ( 4.137 0.582 6.001) 7.312 5.222 ( -3.791 -0.291 5.942) 7.055 5.337 ( -1.288 -9.851 1.436) 10.038 5.414 ( -5.836 -7.424 2.041) 9.661 5.533 ( 7.405 -4.073 5.356) 10.006 5.685 ( -7.472 -3.936 5.481) 10.068 5.824 ( 2.484 3.528 3.771) 5.731 5.915 ( -5.287 3.463 4.706) 7.880 6.005 ( 4.130 -7.432 -1.302) 8.601 6.099 ( -4.918 -2.001 3.420) 6.316 6.191 ( 0.000 4.771 3.488) 5.910 6.210 ( -2.585 6.337 5.275) 8.641 6.464 ( 5.570 8.587 -6.549) 12.151 6.549 ( -3.262 12.300 -6.871) 14.461 7.006 ( 2.060 -0.602 2.029) 2.953 7.020 ( 0.627 -1.973 6.790) 7.099 7.392 ( 6.583 4.589 6.275) 10.187 7.471 ( -1.038 0.753 2.566) 2.868 7.725 ( 8.257 -1.360 3.640) 9.126 7.862 ( -5.801 -3.161 0.374) 6.616 8.056 ( 3.840 0.719 12.436) 13.035 8.133 ( -4.758 1.053 9.076) 10.302 8.269 ( 1.722 6.953 5.099) 8.793 8.355 ( -6.541 8.450 9.492) 14.293 9.401 ( 14.251 2.329 1.952) 14.571 9.461 ( 5.191 -2.997 -8.417) 10.333 9.623 ( 2.545 -1.677 -7.145) 7.768 9.694 ( 0.702 5.753 -4.843) 7.552 9.824 ( 3.504 2.304 -6.861) 8.041 10.073 ( -23.141 -2.920 3.257) 23.550 10.628 ( 6.556 -0.674 -19.718) 20.790 10.784 ( -9.426 -1.779 -15.126) 17.911 11.599 ( -0.648 -15.154 -2.694) 15.405 11.603 ( -1.004 -15.155 -2.655) 15.419 12.101 ( 2.902 1.197 4.404) 5.408 12.178 ( -5.301 -2.139 3.472) 6.688 12.376 ( 2.826 9.305 -0.250) 9.727 12.411 ( -0.895 6.816 -0.376) 6.885 14.300 ( 1.137 -0.182 0.364) 1.208 14.324 ( -1.367 -0.318 -0.270) 1.430 14.530 ( 2.156 1.847 -5.347) 6.054 14.548 ( 0.529 2.062 -6.277) 6.628 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 3.814 3.814 10.935) 12.193 1.584 ( 5.421 5.421 18.425) 19.957 1.892 ( -3.852 -3.852 -3.073) 6.254 1.966 ( -1.643 -1.643 8.849) 9.149 2.183 ( 0.489 0.489 -7.132) 7.166 2.280 ( 1.397 1.397 -4.518) 4.931 2.377 ( -1.109 -1.109 1.437) 2.127 2.437 ( 4.076 4.076 -1.410) 5.935 2.675 ( 2.749 2.749 -3.104) 4.975 2.748 ( -9.365 -9.365 -0.039) 13.244 2.826 ( 10.692 10.692 -9.033) 17.613 2.925 ( 0.166 0.166 -2.354) 2.365 3.162 ( 2.627 2.627 -13.493) 13.995 3.302 ( -4.500 -4.500 12.438) 13.972 3.402 ( 11.246 11.246 -14.309) 21.394 3.539 ( 12.344 12.344 23.278) 29.097 4.142 ( -1.441 -1.441 6.982) 7.273 4.149 ( -5.854 -5.854 -4.806) 9.573 4.272 ( 2.870 2.870 9.731) 10.544 4.405 ( -4.537 -4.537 2.344) 6.831 4.577 ( -2.759 -2.759 3.678) 5.362 4.766 ( -1.297 -1.297 4.793) 5.132 4.768 ( 0.708 0.708 -1.430) 1.746 4.844 ( -5.076 -5.076 5.865) 9.270 5.083 ( -6.464 -6.464 13.598) 16.386 5.266 ( -5.217 -5.217 1.204) 7.476 5.287 ( -0.890 -0.890 6.576) 6.695 5.352 ( -2.734 -2.734 -0.442) 3.891 5.428 ( -2.992 -2.992 3.573) 5.538 5.755 ( -4.063 -4.063 5.274) 7.800 5.772 ( -3.848 -3.848 -5.001) 7.392 5.897 ( 2.240 2.240 6.144) 6.913 5.961 ( -5.325 -5.325 -0.067) 7.530 6.175 ( -0.361 -0.361 6.237) 6.258 6.265 ( 1.884 1.884 12.152) 12.441 6.325 ( -0.303 -0.303 8.449) 8.460 6.465 ( 9.012 9.012 -6.435) 14.277 6.781 ( 5.347 5.347 -1.166) 7.652 6.940 ( 1.737 1.737 -5.133) 5.691 6.984 ( 1.486 1.486 -7.532) 7.820 7.390 ( 5.394 5.394 8.750) 11.608 7.447 ( 4.100 4.100 5.174) 7.771 7.617 ( 2.015 2.015 9.372) 9.796 7.877 ( -5.155 -5.155 -1.039) 7.363 8.037 ( 4.409 4.409 12.039) 13.558 8.239 ( -4.135 -4.135 19.398) 20.260 8.312 ( 5.451 5.451 -2.243) 8.029 8.543 ( 0.898 0.898 11.729) 11.797 9.260 ( 8.926 8.926 9.376) 15.725 9.329 ( 5.932 5.932 -13.906) 16.241 9.578 ( -1.027 -1.027 -12.207) 12.293 9.740 ( 5.621 5.621 -5.219) 9.510 9.836 ( 2.002 2.002 -7.993) 8.480 10.324 ( -16.315 -16.315 5.233) 23.659 10.557 ( 1.779 1.779 -21.623) 21.769 10.876 ( -6.138 -6.138 -11.412) 14.339 11.419 ( -8.920 -8.920 -4.819) 13.503 11.426 ( -9.433 -9.433 -4.560) 14.098 12.089 ( 0.255 0.255 4.073) 4.089 12.203 ( -4.519 -4.519 1.750) 6.626 12.456 ( 5.861 5.861 0.944) 8.342 12.490 ( 3.962 3.962 0.350) 5.614 14.285 ( 0.318 0.318 1.722) 1.779 14.336 ( -1.034 -1.034 0.487) 1.542 14.525 ( 2.893 2.893 -5.986) 7.250 14.564 ( 2.610 2.610 -7.765) 8.598 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 5.436 2.624 8.223) 10.201 1.643 ( -1.674 0.679 10.385) 10.541 1.833 ( 1.096 5.563 8.233) 9.996 1.909 ( -4.520 2.868 10.613) 11.887 2.214 ( 2.828 -0.696 -7.552) 8.094 2.281 ( -3.503 -1.340 -7.529) 8.411 2.380 ( 6.242 -2.201 2.498) 7.075 2.544 ( -9.860 -5.681 1.239) 11.446 2.585 ( 6.993 -1.458 0.152) 7.145 2.681 ( -2.778 -1.015 -2.561) 3.913 2.975 ( 4.648 3.145 0.220) 5.616 3.017 ( 6.169 11.279 -5.177) 13.859 3.136 ( -1.673 -0.453 -3.359) 3.779 3.222 ( -5.221 5.094 -4.486) 8.563 3.640 ( 13.535 8.407 -11.564) 19.688 3.785 ( 8.944 6.157 12.591) 16.626 3.949 ( -8.778 2.087 -3.454) 9.661 4.037 ( -8.241 -5.519 8.871) 13.306 4.337 ( 3.524 -3.571 6.439) 8.163 4.466 ( -6.065 -3.255 5.684) 8.927 4.521 ( 9.318 -3.263 6.657) 11.908 4.712 ( -7.410 -4.945 5.489) 10.464 4.733 ( 0.572 -8.378 6.417) 10.569 4.786 ( -2.783 -2.323 3.156) 4.806 5.006 ( 1.210 -10.667 5.991) 12.294 5.111 ( -8.182 -9.792 1.204) 12.817 5.280 ( 1.761 1.780 3.990) 4.711 5.341 ( -3.905 -0.323 2.330) 4.559 5.462 ( 7.419 -2.100 1.732) 7.903 5.614 ( -8.146 -2.329 1.625) 8.627 5.782 ( 2.592 -7.677 -2.097) 8.370 5.856 ( -4.961 -7.052 -1.559) 8.762 5.993 ( 6.561 5.375 8.479) 11.993 6.117 ( -5.670 4.151 8.498) 11.028 6.282 ( 0.900 1.230 11.622) 11.721 6.304 ( -1.330 1.860 9.575) 9.845 6.642 ( 8.602 10.353 -7.354) 15.338 6.771 ( -4.564 10.598 -6.158) 13.079 6.998 ( 2.524 -0.641 -4.274) 5.005 7.014 ( 0.846 1.150 -6.076) 6.241 7.485 ( 4.034 4.933 9.799) 11.689 7.512 ( 1.483 3.514 7.029) 7.998 7.676 ( 4.309 -2.975 6.009) 7.970 7.773 ( -5.560 -5.147 1.754) 7.777 8.115 ( 3.169 3.605 17.267) 17.922 8.165 ( -2.986 0.972 22.631) 22.847 8.408 ( 4.593 7.370 1.091) 8.752 8.497 ( -4.545 5.700 8.227) 10.992 9.450 ( 5.351 1.758 -12.270) 13.502 9.474 ( 7.912 5.357 -1.380) 9.654 9.584 ( 6.111 -1.812 -6.021) 8.768 9.783 ( -3.797 3.164 -1.882) 5.289 9.873 ( 2.455 2.338 -5.689) 6.623 9.999 ( -14.520 -4.619 2.065) 15.377 10.620 ( 5.053 0.139 -19.781) 20.417 10.743 ( -7.362 -2.306 -15.694) 17.488 11.302 ( -3.025 -14.719 -5.776) 16.098 11.306 ( -3.222 -14.772 -5.815) 16.199 12.091 ( 0.621 -1.379 3.444) 3.761 12.126 ( -3.092 -2.922 2.756) 5.069 12.538 ( 2.454 6.996 0.458) 7.428 12.546 ( 1.478 6.342 0.342) 6.521 14.295 ( 0.775 -0.225 1.717) 1.897 14.314 ( -1.133 -0.696 1.267) 1.837 14.574 ( 1.981 2.453 -7.084) 7.754 14.592 ( 0.239 2.190 -7.806) 8.111 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 2.447 2.447 6.433) 7.305 1.640 ( -1.103 -1.103 7.749) 7.904 1.915 ( 2.765 2.765 9.596) 10.362 1.939 ( 0.258 0.258 11.782) 11.788 2.230 ( 2.339 2.339 -5.820) 6.694 2.284 ( 0.218 0.218 -10.101) 10.106 2.317 ( -1.299 -1.299 5.093) 5.415 2.413 ( -7.299 -7.299 0.201) 10.325 2.607 ( 3.065 3.065 2.883) 5.206 2.659 ( -1.907 -1.907 0.485) 2.741 3.033 ( 3.063 3.063 1.225) 4.501 3.086 ( -2.288 -2.288 3.656) 4.882 3.240 ( 8.898 8.898 -8.226) 15.034 3.321 ( 1.606 1.606 -7.891) 8.212 3.771 ( 6.775 6.775 -10.705) 14.367 3.866 ( 2.099 2.099 7.506) 8.072 3.914 ( -5.651 -5.651 -9.598) 12.489 3.919 ( -4.788 -4.788 6.760) 9.568 4.344 ( 4.786 4.786 7.275) 9.937 4.504 ( -0.204 -0.204 10.411) 10.415 4.518 ( -5.189 -5.189 6.604) 9.872 4.552 ( 6.580 6.580 5.018) 10.572 4.622 ( -5.786 -5.786 7.596) 11.165 4.751 ( -9.111 -9.111 4.461) 13.636 4.830 ( 0.685 0.685 1.953) 2.181 4.937 ( -8.001 -8.001 1.404) 11.401 5.311 ( 1.752 1.752 6.829) 7.264 5.342 ( -1.000 -1.000 7.635) 7.765 5.482 ( 4.290 4.290 -2.384) 6.519 5.579 ( -3.730 -3.730 -0.307) 5.284 5.669 ( -1.393 -1.393 -3.356) 3.891 5.727 ( -5.706 -5.706 -2.693) 8.507 6.105 ( 5.610 5.610 10.287) 12.992 6.174 ( 0.016 0.016 9.087) 9.087 6.265 ( -0.517 -0.517 14.389) 14.407 6.295 ( -2.063 -2.063 12.504) 12.840 6.827 ( 8.221 8.221 -8.131) 14.187 6.914 ( 1.925 1.925 -3.860) 4.724 6.982 ( 0.534 0.534 -13.561) 13.582 7.022 ( -1.015 -1.015 -10.067) 10.169 7.566 ( 2.716 2.716 10.570) 11.246 7.573 ( 1.803 1.803 9.064) 9.416 7.647 ( 0.660 0.660 4.990) 5.077 7.690 ( -3.354 -3.354 3.255) 5.752 8.156 ( 0.732 0.732 27.185) 27.204 8.164 ( -0.541 -0.541 30.528) 30.538 8.525 ( 4.293 4.293 0.965) 6.148 8.559 ( 0.797 0.797 4.386) 4.529 9.496 ( 2.235 2.235 -14.226) 14.573 9.527 ( -1.067 -1.067 -14.176) 14.257 9.639 ( 8.371 8.371 5.661) 13.122 9.783 ( -4.561 -4.561 4.580) 7.910 9.899 ( 0.891 0.891 -4.346) 4.525 9.926 ( -2.128 -2.128 -2.629) 3.996 10.646 ( 2.651 2.651 -19.082) 19.447 10.700 ( -2.430 -2.430 -17.221) 17.561 11.085 ( -6.542 -6.542 -8.806) 12.773 11.091 ( -6.768 -6.768 -9.002) 13.139 12.070 ( -0.473 -0.473 2.755) 2.835 12.081 ( -1.578 -1.578 2.528) 3.372 12.629 ( 2.509 2.509 0.669) 3.611 12.631 ( 2.313 2.313 0.648) 3.334 14.294 ( 0.125 0.125 2.252) 2.259 14.301 ( -0.588 -0.588 2.088) 2.248 14.612 ( 1.356 1.356 -8.081) 8.306 14.620 ( 0.600 0.600 -8.358) 8.400 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 0.000 14.485) 14.485 1.635 ( -0.000 0.000 14.485) 14.485 1.895 ( 0.000 0.000 -10.572) 10.572 1.895 ( 0.000 0.000 -10.572) 10.572 2.169 ( 0.000 0.000 0.621) 0.621 2.195 ( 0.000 0.000 -1.877) 1.877 2.271 ( 0.000 0.000 2.897) 2.897 2.271 ( 0.000 0.000 2.897) 2.897 2.334 ( -0.000 0.000 -3.308) 3.308 2.369 ( -0.000 -0.000 -6.989) 6.989 2.426 ( -0.000 -0.000 -10.566) 10.566 2.426 ( 0.000 0.000 -10.566) 10.566 3.367 ( 0.000 0.000 0.738) 0.738 3.367 ( 0.000 0.000 0.738) 0.738 3.605 ( 0.000 0.000 33.113) 33.113 3.954 ( 0.000 0.000 21.251) 21.251 3.957 ( 0.000 0.000 8.760) 8.760 4.308 ( 0.000 0.000 -20.027) 20.027 4.313 ( 0.000 0.000 -10.593) 10.593 4.373 ( -0.000 0.000 -19.157) 19.157 4.575 ( 0.000 0.000 3.234) 3.234 4.575 ( 0.000 0.000 3.234) 3.234 4.658 ( 0.000 0.000 1.777) 1.777 4.658 ( 0.000 0.000 1.777) 1.777 5.564 ( 0.000 0.000 16.627) 16.627 5.609 ( -0.000 -0.000 2.672) 2.672 5.609 ( 0.000 0.000 2.672) 2.672 5.773 ( 0.000 0.000 10.854) 10.854 5.886 ( 0.000 0.000 -14.625) 14.625 5.961 ( 0.000 0.000 -3.805) 3.805 6.014 ( -0.000 -0.000 2.469) 2.469 6.014 ( -0.000 0.000 2.469) 2.469 6.056 ( 0.000 0.000 -2.339) 2.339 6.102 ( 0.000 0.000 -2.453) 2.453 6.203 ( -0.000 0.000 6.721) 6.721 6.237 ( 0.000 0.000 -0.705) 0.705 6.237 ( 0.000 0.000 -0.705) 0.705 6.304 ( 0.000 0.000 -3.045) 3.045 7.079 ( 0.000 0.000 4.940) 4.940 7.079 ( 0.000 0.000 4.940) 4.940 7.127 ( 0.000 0.000 17.043) 17.043 7.385 ( 0.000 0.000 -3.577) 3.577 7.385 ( 0.000 0.000 -3.577) 3.577 7.447 ( 0.000 0.000 -14.688) 14.688 8.407 ( 0.000 0.000 4.670) 4.670 8.407 ( 0.000 0.000 4.670) 4.670 8.662 ( 0.000 0.000 34.817) 34.817 8.843 ( -0.000 -0.000 -6.915) 6.915 8.843 ( 0.000 0.000 -6.915) 6.915 9.047 ( 0.000 0.000 10.152) 10.152 9.275 ( 0.000 0.000 -11.724) 11.724 9.336 ( 0.000 0.000 -29.257) 29.257 9.545 ( 0.000 0.000 23.376) 23.376 10.031 ( 0.000 0.000 -23.649) 23.649 11.266 ( -0.000 0.000 2.992) 2.992 11.345 ( 0.000 0.000 -4.473) 4.473 11.788 ( 0.000 -0.000 -0.375) 0.375 11.788 ( 0.000 0.000 -0.375) 0.375 11.806 ( 0.000 0.000 -0.817) 0.817 11.806 ( 0.000 0.000 -0.817) 0.817 12.576 ( -0.000 0.000 5.180) 5.180 12.676 ( 0.000 0.000 -4.474) 4.474 14.278 ( -0.000 0.000 0.567) 0.567 14.278 ( -0.000 0.000 0.567) 0.567 14.338 ( -0.000 0.000 -1.296) 1.296 14.338 ( 0.000 0.000 -1.296) 1.296 ======================= Grid point 197 (42/50) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 2.015 0.000 13.422) 13.573 1.677 ( 3.923 0.000 15.377) 15.870 1.894 ( -0.206 0.000 -9.829) 9.831 1.935 ( 3.540 0.000 -9.060) 9.727 2.181 ( 0.298 0.000 -0.409) 0.506 2.210 ( -4.242 0.000 -2.741) 5.050 2.253 ( -3.009 0.000 -3.504) 4.619 2.263 ( 4.810 0.000 5.022) 6.954 2.305 ( 5.122 0.000 -0.369) 5.135 2.453 ( 7.473 0.000 -2.599) 7.912 2.459 ( 4.754 0.000 -12.369) 13.251 2.602 ( 11.767 0.000 -10.000) 15.442 3.245 ( -10.933 0.000 0.808) 10.963 3.271 ( -8.899 0.000 1.624) 9.046 3.663 ( 5.345 0.000 29.459) 29.940 3.952 ( -3.269 0.000 15.983) 16.314 3.961 ( -0.792 0.000 7.519) 7.561 4.329 ( 2.476 0.000 -14.414) 14.625 4.358 ( 1.283 0.000 -12.657) 12.722 4.374 ( 6.728 0.000 -10.764) 12.694 4.601 ( 2.195 0.000 2.318) 3.193 4.609 ( 2.699 0.000 1.343) 3.015 4.684 ( 2.547 0.000 1.412) 2.912 4.736 ( 7.629 0.000 1.713) 7.818 5.514 ( -8.733 0.000 2.121) 8.987 5.577 ( -4.014 0.000 4.229) 5.830 5.583 ( 1.900 0.000 16.200) 16.311 5.643 ( -7.219 0.000 5.439) 9.039 5.886 ( -0.403 0.000 -11.731) 11.737 5.911 ( -1.318 0.000 -4.606) 4.791 5.932 ( -6.902 0.000 4.203) 8.081 6.008 ( -6.267 0.000 -2.402) 6.712 6.028 ( 1.332 0.000 0.804) 1.556 6.199 ( -0.650 0.000 5.472) 5.510 6.227 ( 0.509 0.000 2.375) 2.429 6.234 ( -0.704 0.000 -0.320) 0.773 6.294 ( -0.916 0.000 -2.462) 2.626 6.403 ( 18.414 0.000 -1.371) 18.465 6.860 ( -13.426 0.000 1.343) 13.493 7.127 ( 4.953 0.000 4.644) 6.789 7.237 ( 3.906 0.000 10.831) 11.514 7.374 ( 4.659 0.000 2.576) 5.324 7.401 ( 1.626 0.000 -3.340) 3.715 7.594 ( 8.645 0.000 -13.548) 16.071 8.344 ( -5.843 0.000 2.941) 6.541 8.413 ( 0.687 0.000 10.535) 10.557 8.649 ( -1.874 0.000 20.157) 20.244 8.659 ( -13.198 0.000 -0.356) 13.203 8.928 ( 8.774 0.000 1.254) 8.863 9.204 ( 10.527 0.000 2.289) 10.773 9.342 ( 6.138 0.000 -8.786) 10.718 9.362 ( 2.737 0.000 -26.590) 26.730 9.551 ( 0.681 0.000 22.187) 22.198 10.033 ( 0.482 0.000 -23.689) 23.693 11.125 ( -13.755 0.000 -0.382) 13.760 11.134 ( -17.883 0.000 -1.136) 17.919 11.782 ( -0.598 0.000 -0.407) 0.724 11.799 ( -0.710 0.000 -0.804) 1.073 11.883 ( 7.033 0.000 0.879) 7.088 11.914 ( 9.142 0.000 -1.913) 9.340 12.530 ( -4.556 0.000 3.814) 5.941 12.598 ( -7.335 0.000 -2.450) 7.733 14.279 ( 0.146 0.000 0.471) 0.493 14.324 ( 4.155 0.000 -0.352) 4.170 14.333 ( -0.464 0.000 -1.205) 1.291 14.360 ( 2.179 0.000 -1.242) 2.508 ======================= Grid point 198 (43/50) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 3.379 0.000 10.510) 11.039 1.761 ( 4.588 0.000 16.868) 17.480 1.880 ( -1.419 0.000 -5.918) 6.085 1.973 ( -1.103 0.000 2.739) 2.953 2.180 ( 2.886 0.000 -9.841) 10.256 2.192 ( 1.031 0.000 -1.644) 1.941 2.256 ( 1.968 0.000 -6.233) 6.537 2.284 ( -0.792 0.000 1.727) 1.900 2.457 ( 8.614 0.000 0.877) 8.658 2.566 ( 3.910 0.000 -6.519) 7.602 2.668 ( 16.680 0.000 -8.718) 18.821 2.826 ( 7.545 0.000 -5.505) 9.340 3.044 ( -4.995 0.000 0.078) 4.995 3.071 ( -11.317 0.000 2.117) 11.513 3.703 ( -4.894 0.000 11.418) 12.423 3.769 ( -14.892 0.000 4.251) 15.487 3.993 ( 7.806 0.000 16.449) 18.207 4.396 ( 3.199 0.000 -8.446) 9.031 4.468 ( 8.774 0.000 -0.561) 8.792 4.538 ( 9.200 0.000 -3.948) 10.011 4.647 ( 2.812 0.000 -1.231) 3.070 4.658 ( 2.134 0.000 -0.086) 2.135 4.747 ( 4.216 0.000 1.544) 4.490 4.915 ( 10.426 0.000 1.619) 10.551 5.313 ( -11.841 0.000 2.066) 12.020 5.473 ( -5.053 0.000 6.238) 8.028 5.565 ( -3.567 0.000 1.200) 3.763 5.638 ( 3.785 0.000 13.358) 13.884 5.763 ( -9.404 0.000 1.404) 9.508 5.852 ( -4.703 0.000 2.493) 5.322 5.865 ( -1.876 0.000 -5.616) 5.921 5.955 ( 1.321 0.000 -6.484) 6.617 6.060 ( 1.865 0.000 -0.408) 1.909 6.156 ( -6.668 0.000 -0.078) 6.668 6.179 ( -1.408 0.000 3.489) 3.763 6.204 ( -2.097 0.000 -0.293) 2.117 6.266 ( -2.107 0.000 -2.954) 3.629 6.474 ( -12.580 0.000 2.249) 12.780 6.893 ( 17.524 0.000 -0.853) 17.544 7.256 ( 8.034 0.000 3.893) 8.927 7.300 ( 2.747 0.000 9.571) 9.957 7.440 ( 2.123 0.000 -2.502) 3.282 7.508 ( 7.813 0.000 3.695) 8.643 7.725 ( 4.738 0.000 -12.459) 13.329 8.223 ( -5.948 0.000 0.693) 5.988 8.411 ( -12.256 0.000 1.370) 12.332 8.433 ( 1.381 0.000 16.792) 16.848 8.593 ( -3.580 0.000 8.832) 9.530 9.138 ( 11.726 0.000 1.182) 11.786 9.386 ( 8.211 0.000 -1.298) 8.313 9.431 ( 3.283 0.000 -15.759) 16.097 9.463 ( 5.606 0.000 -4.954) 7.481 9.591 ( 5.307 0.000 16.640) 17.466 10.070 ( 4.183 0.000 -22.862) 23.241 10.713 ( -24.318 0.000 4.432) 24.719 10.830 ( -17.368 0.000 -6.992) 18.722 11.769 ( -0.693 0.000 -0.492) 0.850 11.781 ( -0.994 0.000 -0.764) 1.253 12.020 ( 6.950 0.000 2.956) 7.552 12.080 ( 7.871 0.000 -2.931) 8.399 12.419 ( -7.005 0.000 0.696) 7.039 12.441 ( -7.858 0.000 1.179) 7.946 14.284 ( 0.354 0.000 0.204) 0.409 14.321 ( -0.750 0.000 -0.951) 1.212 14.406 ( 3.792 0.000 -1.514) 4.083 14.410 ( 2.717 0.000 -1.283) 3.004 ======================= Grid point 199 (44/50) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 3.602 0.000 6.026) 7.020 1.838 ( -2.914 0.000 0.235) 2.923 1.844 ( 4.105 0.000 16.722) 17.219 1.918 ( -3.650 0.000 12.929) 13.434 2.221 ( 1.814 0.000 -2.602) 3.172 2.256 ( -1.831 0.000 -1.752) 2.535 2.268 ( 4.268 0.000 -13.679) 14.329 2.296 ( 1.275 0.000 -11.622) 11.691 2.620 ( 3.088 0.000 -6.179) 6.908 2.637 ( 10.333 0.000 1.453) 10.435 2.731 ( -8.704 0.000 -2.664) 9.103 2.843 ( -10.695 0.000 1.834) 10.851 3.044 ( 19.907 0.000 -4.195) 20.345 3.226 ( 15.577 0.000 -0.497) 15.585 3.431 ( -19.789 0.000 -1.005) 19.815 3.511 ( -13.475 0.000 2.582) 13.720 4.205 ( 11.907 0.000 15.480) 19.530 4.383 ( -5.534 0.000 6.305) 8.389 4.620 ( 5.725 0.000 3.355) 6.636 4.676 ( -0.640 0.000 1.205) 1.364 4.676 ( 4.925 0.000 -4.816) 6.888 4.708 ( 1.992 0.000 -4.571) 4.987 4.868 ( 9.075 0.000 0.767) 9.107 5.080 ( -12.334 0.000 1.430) 12.416 5.122 ( 11.641 0.000 1.513) 11.739 5.347 ( -10.424 0.000 3.117) 10.880 5.511 ( 0.834 0.000 1.035) 1.329 5.599 ( -7.364 0.000 0.657) 7.393 5.723 ( 4.870 0.000 8.722) 9.990 5.810 ( -3.940 0.000 2.025) 4.430 5.844 ( 4.252 0.000 3.805) 5.706 5.963 ( -5.511 0.000 0.738) 5.560 6.070 ( 3.595 0.000 -5.930) 6.934 6.096 ( 1.989 0.000 1.226) 2.337 6.139 ( -2.511 0.000 2.562) 3.587 6.188 ( 0.726 0.000 -2.907) 2.997 6.221 ( -2.396 0.000 -4.401) 5.011 6.231 ( -11.415 0.000 -3.327) 11.890 7.191 ( 11.524 0.000 7.164) 13.569 7.314 ( -2.051 0.000 10.336) 10.537 7.399 ( 6.066 0.000 2.234) 6.464 7.462 ( -0.518 0.000 -0.543) 0.751 7.650 ( 7.026 0.000 -3.246) 7.740 7.751 ( -2.492 0.000 -8.788) 9.134 8.152 ( -0.682 0.000 0.132) 0.695 8.217 ( -7.433 0.000 1.056) 7.507 8.469 ( 2.518 0.000 15.058) 15.267 8.526 ( -3.328 0.000 9.498) 10.064 9.323 ( 7.445 0.000 -5.557) 9.291 9.427 ( -3.375 0.000 -5.805) 6.715 9.505 ( 4.000 0.000 -2.484) 4.709 9.531 ( 1.215 0.000 -3.247) 3.467 9.824 ( 18.459 0.000 11.909) 21.968 10.203 ( 1.448 0.000 -12.130) 12.216 10.257 ( -14.189 0.000 2.052) 14.336 10.497 ( -16.859 0.000 -14.014) 21.923 11.760 ( -0.142 0.000 -0.598) 0.615 11.765 ( -0.630 0.000 -0.695) 0.938 12.144 ( 6.304 0.000 3.667) 7.293 12.209 ( 5.419 0.000 -2.624) 6.021 12.276 ( -6.717 0.000 2.671) 7.228 12.321 ( -5.534 0.000 -1.206) 5.664 14.293 ( 0.603 0.000 -0.174) 0.627 14.307 ( -0.779 0.000 -0.585) 0.974 14.451 ( 1.377 0.000 -1.538) 2.064 14.454 ( 1.168 0.000 -1.797) 2.143 ======================= Grid point 204 (45/50) ======================= q-point: ( 0.14 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 1.131 1.131 13.838) 13.930 1.725 ( 4.547 4.547 14.942) 16.267 1.903 ( -0.116 -0.116 -9.098) 9.099 1.965 ( 3.327 3.327 -7.737) 9.056 2.134 ( -3.609 -3.609 -1.913) 5.451 2.166 ( -4.247 -4.247 -6.005) 8.493 2.272 ( 4.846 4.846 3.705) 7.790 2.312 ( 4.831 4.831 -0.849) 6.884 2.416 ( 3.344 3.344 1.039) 4.841 2.431 ( 6.403 6.403 0.361) 9.062 2.620 ( 5.455 5.455 -11.826) 14.120 2.623 ( 8.034 8.034 -11.600) 16.238 3.163 ( -7.818 -7.818 1.834) 11.208 3.187 ( -7.635 -7.635 -0.433) 10.807 3.721 ( 5.539 5.539 27.548) 28.640 3.851 ( -5.028 -5.028 15.740) 17.271 4.102 ( 5.159 5.159 5.660) 9.233 4.217 ( -5.415 -5.415 -11.837) 14.098 4.404 ( 4.628 4.628 -12.632) 14.227 4.447 ( 4.651 4.651 -9.253) 11.353 4.553 ( -2.003 -2.003 2.907) 4.059 4.573 ( -1.958 -1.958 1.023) 2.952 4.781 ( 5.274 5.274 2.450) 7.851 4.801 ( 6.631 6.631 0.828) 9.415 5.486 ( -5.199 -5.199 3.429) 8.112 5.493 ( -5.251 -5.251 2.092) 7.715 5.578 ( -2.207 -2.207 13.629) 13.981 5.620 ( -2.110 -2.110 8.597) 9.100 5.734 ( -7.475 -7.475 -1.675) 10.703 5.803 ( -6.089 -6.089 -6.541) 10.813 5.925 ( -4.861 -4.861 -0.381) 6.885 5.981 ( 3.039 3.039 -7.601) 8.732 6.138 ( -4.005 -4.005 5.198) 7.688 6.184 ( -3.508 -3.508 0.721) 5.014 6.254 ( 5.027 5.027 5.189) 8.802 6.295 ( 0.994 0.994 0.561) 1.514 6.382 ( 5.749 5.749 -0.580) 8.151 6.412 ( 9.512 9.512 -4.433) 14.163 6.900 ( -2.707 -2.707 3.034) 4.885 6.954 ( -4.113 -4.113 -1.667) 6.050 7.361 ( 6.350 6.350 13.012) 15.810 7.374 ( 3.288 3.288 3.161) 5.623 7.468 ( 4.794 4.794 -2.618) 7.268 7.665 ( 5.842 5.842 -13.606) 15.917 8.323 ( -4.738 -4.738 7.779) 10.267 8.333 ( -3.556 -3.556 3.856) 6.337 8.634 ( -0.299 -0.299 10.252) 10.261 8.776 ( 1.298 1.298 24.256) 24.325 8.860 ( 2.633 2.633 -12.150) 12.708 9.304 ( -0.453 -0.453 -20.154) 20.165 9.308 ( 7.797 7.797 4.056) 11.749 9.452 ( 6.031 6.031 -13.505) 15.972 9.565 ( 1.513 1.513 19.932) 20.047 10.034 ( 0.374 0.374 -23.893) 23.899 11.003 ( -13.429 -13.429 0.871) 19.011 11.035 ( -9.441 -9.441 -2.450) 13.575 11.675 ( -6.076 -6.076 -0.461) 8.604 11.683 ( -6.105 -6.105 -1.268) 8.727 12.008 ( 7.467 7.467 1.864) 10.724 12.050 ( 8.643 8.643 -2.273) 12.432 12.497 ( -3.128 -3.128 2.707) 5.186 12.538 ( -5.621 -5.621 -1.058) 8.019 14.299 ( 0.898 0.898 1.664) 2.093 14.341 ( 2.411 2.411 -2.434) 4.189 14.348 ( 0.464 0.464 -0.222) 0.693 14.365 ( 1.445 1.445 -1.922) 2.806 ======================= Grid point 205 (46/50) ======================= q-point: ( 0.29 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 2.237 -0.301 12.317) 12.522 1.822 ( 4.577 4.870 14.238) 15.729 1.879 ( -1.830 -0.195 -3.312) 3.789 2.013 ( 0.016 4.083 0.519) 4.116 2.104 ( 0.611 -5.625 -4.054) 6.961 2.129 ( 1.140 -2.712 -10.402) 10.810 2.313 ( 2.644 7.037 2.577) 7.947 2.447 ( 2.881 4.239 -0.915) 5.207 2.516 ( 4.501 4.265 -2.945) 6.864 2.532 ( 8.235 5.537 -1.129) 9.988 2.747 ( 10.917 5.101 -9.076) 15.086 2.809 ( 2.902 -2.023 -5.744) 6.746 3.013 ( -7.085 -3.920 1.138) 8.177 3.052 ( 0.078 0.498 -3.226) 3.266 3.682 ( -10.803 -1.346 13.671) 17.476 3.831 ( -3.790 4.401 7.515) 9.498 4.025 ( 0.889 2.776 8.186) 8.690 4.306 ( 6.124 -7.121 -5.098) 10.686 4.481 ( 3.020 -1.769 3.895) 5.237 4.551 ( 2.992 -3.577 -1.867) 5.023 4.570 ( 6.105 -0.368 -2.776) 6.717 4.587 ( 4.713 -2.232 -4.959) 7.196 4.833 ( 0.993 5.211 3.012) 6.101 4.953 ( 7.411 1.762 1.055) 7.690 5.310 ( -10.591 0.093 1.909) 10.762 5.407 ( -4.598 -5.696 5.916) 9.412 5.519 ( -7.462 -4.171 2.020) 8.784 5.551 ( -5.288 -9.886 3.516) 11.750 5.596 ( -3.142 -10.898 5.733) 12.708 5.760 ( 0.400 -9.437 -6.769) 11.620 5.874 ( 0.329 4.622 5.406) 7.120 6.001 ( -2.076 3.760 -0.389) 4.313 6.052 ( -4.366 -4.331 -0.359) 6.161 6.124 ( -0.867 -4.170 -3.794) 5.704 6.291 ( -0.770 7.118 3.250) 7.862 6.297 ( 0.556 8.610 1.754) 8.805 6.365 ( -2.428 11.213 -1.836) 11.619 6.562 ( -6.677 7.156 1.112) 9.850 6.856 ( 11.023 -2.412 -2.284) 11.513 7.059 ( 6.570 -12.093 1.345) 13.829 7.440 ( 4.930 7.672 7.614) 11.880 7.487 ( 4.895 3.771 5.646) 8.370 7.586 ( 7.234 6.987 -0.443) 10.067 7.764 ( 3.672 3.071 -10.955) 11.955 8.220 ( -3.779 -0.573 2.812) 4.745 8.274 ( -4.125 -4.539 4.327) 7.506 8.600 ( -2.740 7.597 14.422) 16.529 8.686 ( -4.907 9.500 10.112) 14.716 9.069 ( 12.306 -5.210 -3.238) 13.750 9.331 ( 2.462 -5.389 -15.908) 16.975 9.452 ( 7.537 4.987 5.718) 10.695 9.568 ( 5.220 6.059 -7.046) 10.659 9.617 ( 4.881 2.954 12.470) 13.714 10.067 ( 3.837 -0.100 -23.342) 23.656 10.654 ( -21.960 -6.447 5.329) 23.499 10.788 ( -15.740 -4.569 -7.715) 18.115 11.592 ( -2.804 -13.579 -0.875) 13.893 11.599 ( -2.917 -13.686 -1.152) 14.041 12.122 ( 4.290 5.369 3.230) 7.593 12.184 ( 4.739 5.579 -2.784) 7.831 12.422 ( -4.803 0.643 1.170) 4.985 12.437 ( -3.162 0.886 0.542) 3.328 14.306 ( 0.232 1.856 1.324) 2.292 14.339 ( -0.749 1.633 -0.341) 1.828 14.404 ( 3.074 -0.209 -2.213) 3.794 14.412 ( 2.874 0.574 -2.561) 3.892 ======================= Grid point 206 (47/50) ======================= q-point: ( 0.43 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 2.896 -1.592 8.876) 9.471 1.806 ( -3.342 -2.006 4.002) 5.587 1.924 ( 3.930 6.108 11.829) 13.881 1.984 ( -2.386 5.146 7.216) 9.178 2.134 ( 1.895 -5.201 -5.722) 7.962 2.155 ( 0.176 -2.768 -8.601) 9.037 2.391 ( 4.986 6.515 -2.905) 8.703 2.458 ( -1.343 9.385 -4.546) 10.514 2.579 ( 3.393 -2.894 -3.922) 5.938 2.683 ( 7.695 4.711 -3.752) 9.772 2.692 ( -8.237 -3.489 -1.360) 9.048 2.840 ( -8.155 0.862 -2.284) 8.512 3.053 ( 17.741 1.415 1.144) 17.834 3.274 ( 13.454 4.088 -3.883) 14.588 3.418 ( -14.092 0.551 5.914) 15.293 3.602 ( -15.301 6.639 -5.004) 17.413 4.186 ( 9.953 -2.357 13.873) 17.236 4.322 ( -3.834 -6.422 4.278) 8.616 4.564 ( 4.069 -5.616 4.408) 8.217 4.608 ( 1.795 -5.129 -0.370) 5.447 4.668 ( 4.114 -2.362 -1.176) 4.888 4.697 ( 3.752 1.107 -3.251) 5.086 4.865 ( 4.292 -0.630 1.478) 4.582 4.996 ( -6.138 -6.027 2.075) 8.849 5.183 ( 1.903 2.804 1.227) 3.604 5.316 ( -8.978 -3.797 2.948) 10.184 5.367 ( -1.501 -10.134 1.629) 10.374 5.418 ( -5.923 -10.605 -1.247) 12.210 5.647 ( 5.196 -8.266 4.941) 10.942 5.744 ( -3.533 -8.897 -0.872) 9.612 5.896 ( 1.465 -0.369 3.596) 3.900 5.952 ( -3.452 -5.024 -1.430) 6.261 6.022 ( 3.958 5.327 4.510) 8.024 6.114 ( -2.893 4.317 -1.254) 5.346 6.276 ( 0.475 9.323 2.101) 9.569 6.302 ( -0.813 11.629 1.837) 11.801 6.324 ( 0.105 10.241 -3.376) 10.784 6.398 ( -7.246 9.989 -6.142) 13.784 7.069 ( 8.057 -8.790 2.770) 12.241 7.137 ( 0.757 -11.241 2.910) 11.636 7.530 ( 3.614 7.296 6.113) 10.181 7.551 ( 1.490 5.417 4.650) 7.292 7.714 ( 5.691 5.121 -2.158) 7.954 7.784 ( -1.487 1.962 -5.817) 6.317 8.182 ( -0.749 3.330 1.038) 3.567 8.199 ( -2.784 2.032 1.139) 3.630 8.569 ( 0.204 8.167 15.205) 17.261 8.607 ( -3.347 7.646 9.989) 13.017 9.256 ( 7.112 -5.031 -7.329) 11.384 9.343 ( -1.996 -5.758 -7.982) 10.042 9.581 ( 4.621 5.836 -0.897) 7.497 9.619 ( 0.432 6.285 -2.493) 6.775 9.818 ( 16.789 -0.366 11.041) 20.097 10.183 ( -4.311 -2.077 -7.593) 8.975 10.237 ( -7.804 -1.858 -2.603) 8.434 10.475 ( -16.156 -2.244 -14.278) 21.678 11.560 ( -0.668 -16.823 -1.001) 16.866 11.564 ( -0.988 -16.865 -1.052) 16.927 12.176 ( 1.923 -0.083 2.828) 3.421 12.211 ( -1.361 -1.941 -0.275) 2.387 12.381 ( 0.368 9.356 0.696) 9.389 12.399 ( -1.220 7.785 -0.787) 7.919 14.313 ( 0.468 1.753 0.706) 1.947 14.324 ( -0.734 1.640 0.132) 1.802 14.448 ( 1.411 -0.277 -2.306) 2.718 14.452 ( 0.987 -0.082 -2.750) 2.923 ======================= Grid point 212 (48/50) ======================= q-point: ( 0.29 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.765 0.765 11.296) 11.348 1.827 ( -2.829 -2.829 0.719) 4.064 1.959 ( 6.403 6.403 12.018) 15.047 2.032 ( -1.499 -1.499 -3.979) 4.509 2.085 ( -0.579 -0.579 -9.767) 9.802 2.110 ( 3.754 3.754 0.089) 5.310 2.415 ( 0.947 0.947 2.343) 2.699 2.458 ( 3.909 3.909 -0.474) 5.549 2.639 ( 1.253 1.253 0.029) 1.773 2.668 ( 4.629 4.629 -4.375) 7.874 2.753 ( -1.080 -1.080 0.997) 1.823 2.848 ( 6.906 6.906 -7.592) 12.370 2.979 ( 1.527 1.527 1.139) 2.441 3.128 ( 8.975 8.975 -11.393) 17.056 3.614 ( -6.951 -6.951 15.921) 18.711 3.887 ( -2.240 -2.240 -3.779) 4.931 4.039 ( 0.148 0.148 8.160) 8.163 4.214 ( -2.070 -2.070 -1.697) 3.383 4.430 ( 0.617 0.617 4.390) 4.476 4.444 ( -3.448 -3.448 1.370) 5.065 4.616 ( 3.495 3.495 -0.009) 4.942 4.653 ( 5.678 5.678 -5.786) 9.897 4.884 ( -1.323 -1.323 5.560) 5.867 4.937 ( -2.983 -2.983 1.220) 4.391 5.290 ( -9.979 -9.979 5.679) 15.212 5.301 ( -9.027 -9.027 2.251) 12.963 5.346 ( -3.971 -3.971 -0.380) 5.629 5.347 ( -3.816 -3.816 -0.497) 5.420 5.509 ( -1.606 -1.606 5.445) 5.900 5.646 ( -2.530 -2.530 -7.014) 7.874 5.870 ( -6.710 -6.710 5.091) 10.768 5.942 ( -7.391 -7.391 -2.051) 10.651 6.029 ( 6.613 6.613 7.732) 12.134 6.204 ( 6.559 6.559 -6.561) 11.361 6.371 ( 3.453 3.453 1.417) 5.084 6.411 ( 3.398 3.398 1.143) 4.940 6.530 ( 1.937 1.937 10.228) 10.589 6.700 ( 4.636 4.636 -6.291) 9.086 6.848 ( -1.521 -1.521 -1.611) 2.688 6.879 ( -0.192 -0.192 -3.434) 3.445 7.567 ( 5.588 5.588 5.491) 9.623 7.574 ( 4.899 4.899 7.186) 9.983 7.710 ( 4.696 4.696 1.313) 6.770 7.803 ( 0.404 0.404 -5.872) 5.900 8.215 ( 2.413 2.413 5.366) 6.359 8.281 ( 3.317 3.317 -1.614) 4.961 8.696 ( 2.318 2.318 21.504) 21.752 8.835 ( 0.819 0.819 17.870) 17.907 9.037 ( 5.459 5.459 -14.479) 16.409 9.259 ( -1.724 -1.724 -19.488) 19.640 9.550 ( 6.014 6.014 13.710) 16.134 9.676 ( 5.137 5.137 -6.079) 9.473 9.695 ( 4.719 4.719 5.666) 8.754 10.084 ( 2.577 2.577 -23.685) 23.964 10.458 ( -14.207 -14.207 7.913) 21.594 10.648 ( -10.233 -10.233 -10.479) 17.868 11.352 ( -10.405 -10.405 -1.556) 14.797 11.357 ( -10.599 -10.599 -1.971) 15.119 12.162 ( -0.494 -0.494 2.969) 3.050 12.206 ( -2.194 -2.194 -1.195) 3.325 12.477 ( 4.457 4.457 0.955) 6.375 12.491 ( 3.868 3.868 -0.343) 5.481 14.334 ( 0.841 0.841 3.094) 3.315 14.362 ( 0.162 0.162 2.272) 2.284 14.414 ( 1.663 1.663 -4.732) 5.284 14.434 ( 1.516 1.516 -4.849) 5.301 ======================= Grid point 213 (49/50) ======================= q-point: ( 0.43 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 1.702 -0.712 7.638) 7.858 1.769 ( -2.908 -1.979 3.439) 4.919 2.015 ( 1.181 1.322 0.170) 1.781 2.042 ( -1.118 -0.254 -2.454) 2.708 2.107 ( 4.512 4.239 3.047) 6.901 2.160 ( -0.020 3.348 1.148) 3.539 2.447 ( 3.828 -0.663 3.335) 5.120 2.536 ( 3.792 0.066 -3.803) 5.371 2.558 ( -6.995 -2.056 -0.163) 7.293 2.612 ( -4.302 -2.733 -2.351) 5.613 2.854 ( 5.940 12.202 -4.995) 14.461 2.937 ( -1.865 9.164 -8.135) 12.395 3.110 ( 14.413 4.599 8.640) 17.423 3.356 ( 2.510 4.197 -1.436) 5.097 3.441 ( -0.313 0.895 2.955) 3.104 3.698 ( -14.174 2.056 -11.376) 18.290 4.102 ( 3.508 -6.078 8.310) 10.877 4.160 ( -3.142 -9.388 2.264) 10.155 4.463 ( 6.101 -2.501 5.737) 8.741 4.541 ( 6.168 -1.376 0.680) 6.356 4.646 ( -1.039 0.511 4.353) 4.504 4.730 ( -1.167 2.265 -2.681) 3.699 4.830 ( -0.081 -3.341 2.427) 4.130 4.860 ( -3.680 -8.175 3.720) 9.706 5.087 ( -6.273 -12.743 1.601) 14.293 5.116 ( -7.768 -12.300 -0.296) 14.551 5.321 ( 1.391 3.849 0.710) 4.154 5.354 ( -1.178 2.026 -0.207) 2.353 5.529 ( 4.169 -4.007 4.101) 7.089 5.615 ( -2.869 -4.134 -2.383) 5.568 5.766 ( -1.849 -8.619 1.352) 8.918 5.815 ( -5.464 -8.467 -2.353) 10.349 6.168 ( 7.013 8.126 8.555) 13.726 6.262 ( -1.617 6.548 3.984) 7.834 6.438 ( 3.221 7.506 -1.745) 8.352 6.472 ( 3.712 6.229 -3.294) 7.964 6.501 ( -1.645 7.612 7.870) 11.072 6.612 ( -7.974 10.991 -6.246) 14.946 6.917 ( 4.500 -7.106 -2.874) 8.888 6.940 ( 2.031 -8.758 -1.918) 9.193 7.646 ( 2.370 4.790 4.911) 7.258 7.650 ( 2.450 5.260 5.238) 7.817 7.759 ( 1.255 -0.503 1.820) 2.267 7.786 ( -1.507 -1.644 -0.725) 2.345 8.302 ( 5.201 10.174 3.371) 11.913 8.348 ( 1.643 10.625 -0.603) 10.768 8.708 ( 0.605 5.153 20.784) 21.421 8.764 ( -4.888 6.774 14.092) 16.382 9.179 ( 6.005 -2.294 -12.565) 14.114 9.244 ( -1.228 -4.123 -14.438) 15.066 9.689 ( 6.207 5.398 4.219) 9.244 9.735 ( 0.624 5.620 -2.075) 6.023 9.826 ( 11.506 1.423 8.051) 14.115 10.127 ( -15.623 -4.009 6.355) 17.336 10.201 ( 6.342 -1.055 -16.559) 17.763 10.416 ( -13.110 -3.810 -15.389) 20.572 11.219 ( -3.367 -17.431 -2.099) 17.876 11.222 ( -3.550 -17.562 -2.191) 18.050 12.145 ( -0.480 -2.290 1.712) 2.899 12.159 ( -1.946 -2.943 0.451) 3.557 12.545 ( 2.110 7.124 0.273) 7.435 12.549 ( 1.689 6.828 -0.061) 7.034 14.344 ( 0.451 1.226 2.954) 3.230 14.354 ( -0.624 1.100 2.524) 2.823 14.448 ( 1.350 0.512 -4.803) 5.015 14.456 ( 0.503 0.545 -5.130) 5.183 ======================= Grid point 220 (50/50) ======================= q-point: ( 0.43 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 0.143 0.143 4.682) 4.686 1.734 ( -1.481 -1.481 3.001) 3.660 2.017 ( 0.320 0.320 -4.349) 4.372 2.030 ( -0.806 -0.806 -4.640) 4.778 2.203 ( 3.917 3.917 5.998) 8.165 2.222 ( 1.931 1.931 5.370) 6.025 2.426 ( -0.103 -0.103 5.614) 5.616 2.471 ( -4.562 -4.562 4.355) 7.783 2.550 ( 1.110 1.110 -6.029) 6.230 2.578 ( -1.718 -1.718 -5.761) 6.252 3.082 ( 8.474 8.474 -5.098) 13.023 3.096 ( 5.886 5.886 -5.241) 9.836 3.211 ( 6.017 6.017 13.055) 15.583 3.358 ( -6.146 -6.146 13.205) 15.809 3.502 ( 7.537 7.537 -14.283) 17.822 3.653 ( -6.356 -6.356 -14.223) 16.826 4.004 ( -3.128 -3.128 3.634) 5.725 4.015 ( -4.632 -4.632 2.298) 6.942 4.496 ( 5.641 5.641 6.770) 10.463 4.578 ( 3.981 3.981 -0.513) 5.653 4.673 ( -5.171 -5.171 5.140) 8.939 4.691 ( 0.037 0.037 6.741) 6.741 4.734 ( -3.655 -3.655 2.275) 5.648 4.814 ( 2.259 2.259 -3.321) 4.608 4.838 ( -9.937 -9.937 4.812) 14.854 4.927 ( -7.636 -7.636 -2.728) 11.138 5.400 ( 3.965 3.965 2.535) 6.154 5.440 ( 4.390 4.390 -1.773) 6.456 5.477 ( -0.329 -0.329 5.729) 5.748 5.584 ( -0.790 -0.790 -4.803) 4.931 5.606 ( -6.301 -6.301 2.630) 9.291 5.667 ( -6.478 -6.478 -3.072) 9.662 6.295 ( 4.844 4.844 8.234) 10.712 6.335 ( 0.953 0.953 5.981) 6.131 6.528 ( 2.901 2.901 6.593) 7.766 6.563 ( 0.183 0.183 13.449) 13.452 6.614 ( 7.189 7.189 -9.671) 14.032 6.748 ( -3.302 -3.302 -4.955) 6.809 6.791 ( 0.919 0.919 -8.489) 8.588 6.846 ( -2.588 -2.588 -8.120) 8.906 7.720 ( 2.303 2.303 3.982) 5.144 7.721 ( 2.088 2.088 4.289) 5.207 7.740 ( -0.722 -0.722 3.081) 3.245 7.749 ( -1.465 -1.465 1.653) 2.651 8.497 ( 8.546 8.546 4.879) 13.034 8.535 ( 6.433 6.433 -0.250) 9.101 8.747 ( 0.366 0.366 25.405) 25.410 8.798 ( -2.940 -2.940 19.584) 20.021 9.177 ( 1.272 1.272 -17.082) 17.177 9.198 ( -1.105 -1.105 -18.333) 18.400 9.792 ( 4.562 4.562 2.556) 6.939 9.820 ( 2.189 2.189 -2.713) 4.116 9.873 ( 4.828 4.828 11.364) 13.257 10.015 ( -7.765 -7.765 11.852) 16.157 10.232 ( 4.340 4.340 -20.375) 21.280 10.332 ( -5.110 -5.110 -17.854) 19.261 10.958 ( -8.191 -8.191 -3.259) 12.033 10.960 ( -8.211 -8.211 -3.429) 12.107 12.111 ( -0.994 -0.994 1.111) 1.792 12.114 ( -1.420 -1.420 0.740) 2.141 12.638 ( 2.535 2.535 0.222) 3.592 12.639 ( 2.450 2.450 0.158) 3.469 14.358 ( 0.354 0.354 4.062) 4.093 14.362 ( -0.086 -0.086 3.980) 3.982 14.463 ( 0.759 0.759 -6.287) 6.378 14.467 ( 0.353 0.353 -6.360) 6.379 =================== 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 3/29106 10.0 763.448 763.448 870.458 -0.000 0.000 0.000 3/29106 20.0 218.343 218.343 286.217 -0.000 -0.000 0.000 3/29106 30.0 90.298 90.298 117.620 -0.000 -0.000 0.000 3/29106 40.0 46.371 46.371 58.672 -0.000 -0.000 0.000 3/29106 50.0 27.909 27.909 34.685 -0.000 -0.000 0.000 3/29106 60.0 18.890 18.890 23.277 -0.000 -0.000 0.000 3/29106 70.0 13.899 13.899 17.070 -0.000 -0.000 0.000 3/29106 80.0 10.855 10.855 13.321 -0.000 -0.000 0.000 3/29106 90.0 8.852 8.852 10.870 -0.000 -0.000 0.000 3/29106 100.0 7.455 7.455 9.166 -0.000 -0.000 0.000 3/29106 110.0 6.434 6.434 7.923 -0.000 -0.000 0.000 3/29106 120.0 5.659 5.659 6.981 -0.000 -0.000 0.000 3/29106 130.0 5.054 5.054 6.245 -0.000 -0.000 0.000 3/29106 140.0 4.568 4.568 5.654 -0.000 -0.000 0.000 3/29106 150.0 4.170 4.170 5.169 -0.000 -0.000 0.000 3/29106 160.0 3.838 3.838 4.765 -0.000 -0.000 0.000 3/29106 170.0 3.557 3.557 4.422 -0.000 -0.000 0.000 3/29106 180.0 3.316 3.316 4.127 -0.000 -0.000 0.000 3/29106 190.0 3.107 3.107 3.871 -0.000 -0.000 0.000 3/29106 200.0 2.924 2.924 3.647 -0.000 -0.000 0.000 3/29106 210.0 2.762 2.762 3.448 -0.000 -0.000 0.000 3/29106 220.0 2.618 2.618 3.271 -0.000 -0.000 0.000 3/29106 230.0 2.489 2.489 3.112 -0.000 -0.000 0.000 3/29106 240.0 2.372 2.372 2.969 -0.000 -0.000 0.000 3/29106 250.0 2.267 2.267 2.838 -0.000 -0.000 0.000 3/29106 260.0 2.170 2.170 2.719 -0.000 -0.000 0.000 3/29106 270.0 2.082 2.082 2.610 -0.000 -0.000 0.000 3/29106 280.0 2.001 2.001 2.510 -0.000 -0.000 0.000 3/29106 290.0 1.926 1.926 2.417 -0.000 -0.000 0.000 3/29106 300.0 1.857 1.857 2.331 -0.000 -0.000 0.000 3/29106 310.0 1.793 1.793 2.251 -0.000 -0.000 0.000 3/29106 320.0 1.733 1.733 2.177 -0.000 -0.000 0.000 3/29106 330.0 1.677 1.677 2.108 -0.000 -0.000 0.000 3/29106 340.0 1.625 1.625 2.043 -0.000 -0.000 0.000 3/29106 350.0 1.576 1.576 1.981 -0.000 -0.000 0.000 3/29106 360.0 1.529 1.529 1.924 -0.000 -0.000 0.000 3/29106 370.0 1.486 1.486 1.870 -0.000 -0.000 0.000 3/29106 380.0 1.445 1.445 1.819 -0.000 -0.000 0.000 3/29106 390.0 1.406 1.406 1.770 -0.000 -0.000 0.000 3/29106 400.0 1.370 1.370 1.725 -0.000 -0.000 0.000 3/29106 410.0 1.335 1.335 1.681 -0.000 -0.000 0.000 3/29106 420.0 1.302 1.302 1.640 -0.000 -0.000 0.000 3/29106 430.0 1.271 1.271 1.601 -0.000 -0.000 0.000 3/29106 440.0 1.241 1.241 1.563 -0.000 -0.000 0.000 3/29106 450.0 1.212 1.212 1.528 -0.000 -0.000 0.000 3/29106 460.0 1.185 1.185 1.494 -0.000 -0.000 0.000 3/29106 470.0 1.159 1.159 1.461 -0.000 -0.000 0.000 3/29106 480.0 1.134 1.134 1.430 -0.000 -0.000 0.000 3/29106 490.0 1.110 1.110 1.400 -0.000 -0.000 0.000 3/29106 500.0 1.088 1.088 1.371 -0.000 -0.000 0.000 3/29106 510.0 1.066 1.066 1.344 -0.000 -0.000 0.000 3/29106 520.0 1.045 1.045 1.318 -0.000 -0.000 0.000 3/29106 530.0 1.024 1.024 1.292 -0.000 -0.000 0.000 3/29106 540.0 1.005 1.005 1.268 -0.000 -0.000 0.000 3/29106 550.0 0.986 0.986 1.245 -0.000 -0.000 0.000 3/29106 560.0 0.968 0.968 1.222 -0.000 -0.000 0.000 3/29106 570.0 0.951 0.951 1.200 -0.000 -0.000 0.000 3/29106 580.0 0.934 0.934 1.179 -0.000 -0.000 0.000 3/29106 590.0 0.918 0.918 1.159 -0.000 -0.000 0.000 3/29106 600.0 0.903 0.903 1.139 -0.000 -0.000 0.000 3/29106 610.0 0.888 0.888 1.120 -0.000 -0.000 0.000 3/29106 620.0 0.873 0.873 1.102 -0.000 -0.000 0.000 3/29106 630.0 0.859 0.859 1.084 -0.000 -0.000 0.000 3/29106 640.0 0.845 0.845 1.067 -0.000 -0.000 0.000 3/29106 650.0 0.832 0.832 1.051 -0.000 -0.000 0.000 3/29106 660.0 0.819 0.819 1.035 -0.000 -0.000 0.000 3/29106 670.0 0.807 0.807 1.019 -0.000 -0.000 0.000 3/29106 680.0 0.795 0.795 1.004 -0.000 -0.000 0.000 3/29106 690.0 0.783 0.783 0.989 -0.000 -0.000 0.000 3/29106 700.0 0.772 0.772 0.975 -0.000 -0.000 0.000 3/29106 710.0 0.761 0.761 0.961 -0.000 -0.000 0.000 3/29106 720.0 0.750 0.750 0.947 -0.000 -0.000 0.000 3/29106 730.0 0.740 0.740 0.934 -0.000 -0.000 0.000 3/29106 740.0 0.730 0.730 0.922 -0.000 -0.000 0.000 3/29106 750.0 0.720 0.720 0.909 -0.000 -0.000 0.000 3/29106 760.0 0.710 0.710 0.897 -0.000 -0.000 0.000 3/29106 770.0 0.701 0.701 0.885 -0.000 -0.000 0.000 3/29106 780.0 0.692 0.692 0.874 -0.000 -0.000 0.000 3/29106 790.0 0.683 0.683 0.863 -0.000 -0.000 0.000 3/29106 800.0 0.674 0.674 0.852 -0.000 -0.000 0.000 3/29106 810.0 0.666 0.666 0.841 -0.000 -0.000 0.000 3/29106 820.0 0.658 0.658 0.831 -0.000 -0.000 0.000 3/29106 830.0 0.650 0.650 0.821 -0.000 -0.000 0.000 3/29106 840.0 0.642 0.642 0.811 -0.000 -0.000 0.000 3/29106 850.0 0.634 0.634 0.802 -0.000 -0.000 0.000 3/29106 860.0 0.627 0.627 0.792 -0.000 -0.000 0.000 3/29106 870.0 0.620 0.620 0.783 -0.000 -0.000 0.000 3/29106 880.0 0.613 0.613 0.774 -0.000 -0.000 0.000 3/29106 890.0 0.606 0.606 0.765 -0.000 -0.000 0.000 3/29106 900.0 0.599 0.599 0.757 -0.000 -0.000 0.000 3/29106 910.0 0.592 0.592 0.748 -0.000 -0.000 0.000 3/29106 920.0 0.586 0.586 0.740 -0.000 -0.000 0.000 3/29106 930.0 0.579 0.579 0.732 -0.000 -0.000 0.000 3/29106 940.0 0.573 0.573 0.724 -0.000 -0.000 0.000 3/29106 950.0 0.567 0.567 0.717 -0.000 -0.000 0.000 3/29106 960.0 0.561 0.561 0.709 -0.000 -0.000 0.000 3/29106 970.0 0.555 0.555 0.702 -0.000 -0.000 0.000 3/29106 980.0 0.550 0.550 0.695 -0.000 -0.000 0.000 3/29106 990.0 0.544 0.544 0.688 -0.000 -0.000 0.000 3/29106 1000.0 0.539 0.539 0.681 -0.000 -0.000 0.000 3/29106 Thermal conductivity related properties were written into "kappa-m779.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:36:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|