----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:15:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): *1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 *5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 *9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 *12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 *24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 *30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): *1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 > 1 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 > 2 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 > 3 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 > 4 *5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 > 5 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 > 6 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 > 7 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 > 8 *9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 9 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 10 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 11 *12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 > 12 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 > 13 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 > 14 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 > 15 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 > 16 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 > 17 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 > 18 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 > 19 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 > 20 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 > 21 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 > 22 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 > 23 *24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 > 24 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 > 25 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 > 26 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 > 27 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 > 28 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 > 29 *30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 > 30 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 > 31 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 > 32 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 > 33 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): *1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 > 1 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 > 2 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 > 3 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 > 4 *5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 > 5 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 > 6 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 > 7 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 > 8 *9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 9 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 10 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 11 *12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 > 12 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 > 13 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 > 14 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 > 15 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 > 16 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 > 17 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 > 18 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 > 19 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 > 20 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 > 21 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 > 22 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 > 23 *24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 > 24 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 > 25 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 > 26 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 > 27 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 > 28 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 > 29 *30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 > 30 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 > 31 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 > 32 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1270674 0.0000000 0.0000000 0.0000000 5.1270674 0.0000000 0.0000000 0.0000000 5.1270674 -------------------------- Born effective charges -------------------------- 1 Ca 2.1441718 -0.0141240 0.0141240 -0.0141240 2.1441718 0.0141240 0.0141240 0.0141240 2.1441718 2 Ca 2.1441718 0.0141240 -0.0141240 0.0141240 2.1441718 0.0141240 -0.0141240 0.0141240 2.1441718 3 Ca 2.1441718 0.0141240 0.0141240 0.0141240 2.1441718 -0.0141240 0.0141240 -0.0141240 2.1441718 4 Ca 2.1441718 -0.0141240 -0.0141240 -0.0141240 2.1441718 -0.0141240 -0.0141240 -0.0141240 2.1441718 5 Mg 1.8812074 -0.2656374 0.2656374 -0.2656374 1.8812074 0.2656374 0.2656374 0.2656374 1.8812074 6 Mg 1.8812074 0.2656374 -0.2656374 0.2656374 1.8812074 0.2656374 -0.2656374 0.2656374 1.8812074 7 Mg 1.8812074 0.2656374 0.2656374 0.2656374 1.8812074 -0.2656374 0.2656374 -0.2656374 1.8812074 8 Mg 1.8812074 -0.2656374 -0.2656374 -0.2656374 1.8812074 -0.2656374 -0.2656374 -0.2656374 1.8812074 9 Fe -2.6594944 0.0000000 0.0000000 0.0000000 -2.6594944 0.0000000 0.0000000 0.0000000 -2.8185698 10 Fe -2.6594944 0.0000000 0.0000000 0.0000000 -2.8185698 0.0000000 0.0000000 0.0000000 -2.6594944 11 Fe -2.8185698 0.0000000 0.0000000 0.0000000 -2.6594944 0.0000000 0.0000000 0.0000000 -2.6594944 12 H 0.0036397 -0.0630407 0.0000000 -0.0863728 0.0326081 0.0000000 0.0000000 0.0000000 -0.7898267 13 H 0.0326081 0.0000000 0.0863728 0.0000000 -0.7898267 0.0000000 0.0630407 0.0000000 0.0036397 14 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0036397 0.0630407 0.0000000 0.0863728 0.0326081 15 H 0.0036397 0.0000000 0.0630407 0.0000000 -0.7898267 0.0000000 0.0863728 0.0000000 0.0326081 16 H 0.0326081 -0.0863728 0.0000000 -0.0630407 0.0036397 0.0000000 0.0000000 0.0000000 -0.7898267 17 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0326081 0.0863728 0.0000000 0.0630407 0.0036397 18 H 0.0036397 0.0630407 0.0000000 0.0863728 0.0326081 0.0000000 0.0000000 0.0000000 -0.7898267 19 H 0.0326081 0.0000000 -0.0863728 0.0000000 -0.7898267 0.0000000 -0.0630407 0.0000000 0.0036397 20 H 0.0036397 0.0000000 -0.0630407 0.0000000 -0.7898267 0.0000000 -0.0863728 0.0000000 0.0326081 21 H 0.0326081 0.0863728 0.0000000 0.0630407 0.0036397 0.0000000 0.0000000 0.0000000 -0.7898267 22 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0036397 -0.0630407 0.0000000 -0.0863728 0.0326081 23 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0326081 -0.0863728 0.0000000 -0.0630407 0.0036397 24 H 0.0710267 0.0125334 0.0000000 0.0125334 0.0710267 0.0000000 0.0000000 0.0000000 -0.8099422 25 H 0.0710267 0.0000000 -0.0125334 0.0000000 -0.8099422 0.0000000 -0.0125334 0.0000000 0.0710267 26 H -0.8099422 0.0000000 0.0000000 0.0000000 0.0710267 -0.0125334 0.0000000 -0.0125334 0.0710267 27 H 0.0710267 -0.0125334 0.0000000 -0.0125334 0.0710267 0.0000000 0.0000000 0.0000000 -0.8099422 28 H 0.0710267 0.0000000 0.0125334 0.0000000 -0.8099422 0.0000000 0.0125334 0.0000000 0.0710267 29 H -0.8099422 0.0000000 0.0000000 0.0000000 0.0710267 0.0125334 0.0000000 0.0125334 0.0710267 30 H -0.9034662 0.0293973 -0.0293973 0.0293973 -0.9034662 -0.0293973 -0.0293973 -0.0293973 -0.9034662 31 H -0.9034662 -0.0293973 0.0293973 -0.0293973 -0.9034662 -0.0293973 0.0293973 -0.0293973 -0.9034662 32 H -0.9034662 -0.0293973 -0.0293973 -0.0293973 -0.9034662 0.0293973 -0.0293973 0.0293973 -0.9034662 33 H -0.9034662 0.0293973 0.0293973 0.0293973 -0.9034662 0.0293973 0.0293973 0.0293973 -0.9034662 ---------------------------------------------------------------------------- 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: 99/99 Permutation basis: 4851/4851 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 239 Number of blocks in projector: 239 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 107 Use standard eigh solver. Tree of FC basis block matrices: - (239, 223), data: False |-- (107, 97), data: True |-- (132, 126), data: True ----- Solver_atoms: 1 -- 33 / 33 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 100 / 240 - Time: 0.066 Solver_block: 200 / 240 - Time: 0.047 Solver_block: 240 / 240 - Time: 0.028 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.146 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 99/99 Permutation basis: 4851/4851 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 239 Number of blocks in projector: 239 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 107 Use standard eigh solver. Tree of FC basis block matrices: - (239, 223), data: False |-- (107, 97), data: True |-- (132, 126), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:15:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:15:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): 1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): 1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 > 1 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 > 2 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 > 3 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 > 4 5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 > 5 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 > 6 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 > 7 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 > 8 9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 9 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 10 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 11 12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 > 12 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 > 13 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 > 14 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 > 15 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 > 16 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 > 17 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 > 18 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 > 19 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 > 20 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 > 21 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 > 22 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 > 23 24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 > 24 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 > 25 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 > 26 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 > 27 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 > 28 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 > 29 30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 > 30 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 > 31 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 > 32 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1270674 0.0000000 0.0000000 0.0000000 5.1270674 0.0000000 0.0000000 0.0000000 5.1270674 -------------------------- Born effective charges -------------------------- 1 Ca 2.1441718 -0.0141240 0.0141240 -0.0141240 2.1441718 0.0141240 0.0141240 0.0141240 2.1441718 2 Ca 2.1441718 0.0141240 -0.0141240 0.0141240 2.1441718 0.0141240 -0.0141240 0.0141240 2.1441718 3 Ca 2.1441718 0.0141240 0.0141240 0.0141240 2.1441718 -0.0141240 0.0141240 -0.0141240 2.1441718 4 Ca 2.1441718 -0.0141240 -0.0141240 -0.0141240 2.1441718 -0.0141240 -0.0141240 -0.0141240 2.1441718 5 Mg 1.8812074 -0.2656374 0.2656374 -0.2656374 1.8812074 0.2656374 0.2656374 0.2656374 1.8812074 6 Mg 1.8812074 0.2656374 -0.2656374 0.2656374 1.8812074 0.2656374 -0.2656374 0.2656374 1.8812074 7 Mg 1.8812074 0.2656374 0.2656374 0.2656374 1.8812074 -0.2656374 0.2656374 -0.2656374 1.8812074 8 Mg 1.8812074 -0.2656374 -0.2656374 -0.2656374 1.8812074 -0.2656374 -0.2656374 -0.2656374 1.8812074 9 Fe -2.6594944 0.0000000 0.0000000 0.0000000 -2.6594944 0.0000000 0.0000000 0.0000000 -2.8185698 10 Fe -2.6594944 0.0000000 0.0000000 0.0000000 -2.8185698 0.0000000 0.0000000 0.0000000 -2.6594944 11 Fe -2.8185698 0.0000000 0.0000000 0.0000000 -2.6594944 0.0000000 0.0000000 0.0000000 -2.6594944 12 H 0.0036397 -0.0630407 0.0000000 -0.0863728 0.0326081 0.0000000 0.0000000 0.0000000 -0.7898267 13 H 0.0326081 0.0000000 0.0863728 0.0000000 -0.7898267 0.0000000 0.0630407 0.0000000 0.0036397 14 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0036397 0.0630407 0.0000000 0.0863728 0.0326081 15 H 0.0036397 0.0000000 0.0630407 0.0000000 -0.7898267 0.0000000 0.0863728 0.0000000 0.0326081 16 H 0.0326081 -0.0863728 0.0000000 -0.0630407 0.0036397 0.0000000 0.0000000 0.0000000 -0.7898267 17 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0326081 0.0863728 0.0000000 0.0630407 0.0036397 18 H 0.0036397 0.0630407 0.0000000 0.0863728 0.0326081 0.0000000 0.0000000 0.0000000 -0.7898267 19 H 0.0326081 0.0000000 -0.0863728 0.0000000 -0.7898267 0.0000000 -0.0630407 0.0000000 0.0036397 20 H 0.0036397 0.0000000 -0.0630407 0.0000000 -0.7898267 0.0000000 -0.0863728 0.0000000 0.0326081 21 H 0.0326081 0.0863728 0.0000000 0.0630407 0.0036397 0.0000000 0.0000000 0.0000000 -0.7898267 22 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0036397 -0.0630407 0.0000000 -0.0863728 0.0326081 23 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0326081 -0.0863728 0.0000000 -0.0630407 0.0036397 24 H 0.0710267 0.0125334 0.0000000 0.0125334 0.0710267 0.0000000 0.0000000 0.0000000 -0.8099422 25 H 0.0710267 0.0000000 -0.0125334 0.0000000 -0.8099422 0.0000000 -0.0125334 0.0000000 0.0710267 26 H -0.8099422 0.0000000 0.0000000 0.0000000 0.0710267 -0.0125334 0.0000000 -0.0125334 0.0710267 27 H 0.0710267 -0.0125334 0.0000000 -0.0125334 0.0710267 0.0000000 0.0000000 0.0000000 -0.8099422 28 H 0.0710267 0.0000000 0.0125334 0.0000000 -0.8099422 0.0000000 0.0125334 0.0000000 0.0710267 29 H -0.8099422 0.0000000 0.0000000 0.0000000 0.0710267 0.0125334 0.0000000 0.0125334 0.0710267 30 H -0.9034662 0.0293973 -0.0293973 0.0293973 -0.9034662 -0.0293973 -0.0293973 -0.0293973 -0.9034662 31 H -0.9034662 -0.0293973 0.0293973 -0.0293973 -0.9034662 -0.0293973 0.0293973 -0.0293973 -0.9034662 32 H -0.9034662 -0.0293973 -0.0293973 -0.0293973 -0.9034662 0.0293973 -0.0293973 0.0293973 -0.9034662 33 H -0.9034662 0.0293973 0.0293973 0.0293973 -0.9034662 0.0293973 0.0293973 0.0293973 -0.9034662 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 12, 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[ 24, 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[ 30, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 21:15:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:15:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): 1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.586813400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.586813400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.586813400000000 Atomic positions (fractional): 1 Ca 0.29102018139900 0.29102018139900 0.70897981860100 40.078 > 1 2 Ca 0.29102018139900 0.70897981860100 0.29102018139900 40.078 > 2 3 Ca 0.70897981860100 0.29102018139900 0.29102018139900 40.078 > 3 4 Ca 0.70897981860100 0.70897981860100 0.70897981860100 40.078 > 4 5 Mg 0.78640172168673 0.78640172168673 0.21359827831327 24.305 > 5 6 Mg 0.78640172168673 0.21359827831327 0.78640172168673 24.305 > 6 7 Mg 0.21359827831327 0.78640172168673 0.78640172168673 24.305 > 7 8 Mg 0.21359827831327 0.21359827831327 0.21359827831327 24.305 > 8 9 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 9 10 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 10 11 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 11 12 H 0.00000000000000 0.50000000000000 0.23819268021395 1.008 > 12 13 H 0.50000000000000 0.76180731978605 0.00000000000000 1.008 > 13 14 H 0.76180731978605 0.00000000000000 0.50000000000000 1.008 > 14 15 H 0.00000000000000 0.76180731978605 0.50000000000000 1.008 > 15 16 H 0.50000000000000 0.00000000000000 0.23819268021395 1.008 > 16 17 H 0.76180731978605 0.50000000000000 0.00000000000000 1.008 > 17 18 H 0.00000000000000 0.50000000000000 0.76180731978605 1.008 > 18 19 H 0.50000000000000 0.23819268021395 0.00000000000000 1.008 > 19 20 H 0.00000000000000 0.23819268021395 0.50000000000000 1.008 > 20 21 H 0.50000000000000 0.00000000000000 0.76180731978605 1.008 > 21 22 H 0.23819268021395 0.00000000000000 0.50000000000000 1.008 > 22 23 H 0.23819268021395 0.50000000000000 0.00000000000000 1.008 > 23 24 H 0.00000000000000 0.00000000000000 0.26258647901568 1.008 > 24 25 H 0.00000000000000 0.73741352098432 0.00000000000000 1.008 > 25 26 H 0.73741352098432 0.00000000000000 0.00000000000000 1.008 > 26 27 H 0.00000000000000 0.00000000000000 0.73741352098432 1.008 > 27 28 H 0.00000000000000 0.26258647901568 0.00000000000000 1.008 > 28 29 H 0.26258647901568 0.00000000000000 0.00000000000000 1.008 > 29 30 H 0.62432709134344 0.62432709134344 0.37567290865656 1.008 > 30 31 H 0.62432709134344 0.37567290865656 0.62432709134344 1.008 > 31 32 H 0.37567290865656 0.62432709134344 0.62432709134344 1.008 > 32 33 H 0.37567290865656 0.37567290865656 0.37567290865656 1.008 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1270674 0.0000000 0.0000000 0.0000000 5.1270674 0.0000000 0.0000000 0.0000000 5.1270674 -------------------------- Born effective charges -------------------------- 1 Ca 2.1441718 -0.0141240 0.0141240 -0.0141240 2.1441718 0.0141240 0.0141240 0.0141240 2.1441718 2 Ca 2.1441718 0.0141240 -0.0141240 0.0141240 2.1441718 0.0141240 -0.0141240 0.0141240 2.1441718 3 Ca 2.1441718 0.0141240 0.0141240 0.0141240 2.1441718 -0.0141240 0.0141240 -0.0141240 2.1441718 4 Ca 2.1441718 -0.0141240 -0.0141240 -0.0141240 2.1441718 -0.0141240 -0.0141240 -0.0141240 2.1441718 5 Mg 1.8812074 -0.2656374 0.2656374 -0.2656374 1.8812074 0.2656374 0.2656374 0.2656374 1.8812074 6 Mg 1.8812074 0.2656374 -0.2656374 0.2656374 1.8812074 0.2656374 -0.2656374 0.2656374 1.8812074 7 Mg 1.8812074 0.2656374 0.2656374 0.2656374 1.8812074 -0.2656374 0.2656374 -0.2656374 1.8812074 8 Mg 1.8812074 -0.2656374 -0.2656374 -0.2656374 1.8812074 -0.2656374 -0.2656374 -0.2656374 1.8812074 9 Fe -2.6594944 0.0000000 0.0000000 0.0000000 -2.6594944 0.0000000 0.0000000 0.0000000 -2.8185698 10 Fe -2.6594944 0.0000000 0.0000000 0.0000000 -2.8185698 0.0000000 0.0000000 0.0000000 -2.6594944 11 Fe -2.8185698 0.0000000 0.0000000 0.0000000 -2.6594944 0.0000000 0.0000000 0.0000000 -2.6594944 12 H 0.0036397 -0.0630407 0.0000000 -0.0863728 0.0326081 0.0000000 0.0000000 0.0000000 -0.7898267 13 H 0.0326081 0.0000000 0.0863728 0.0000000 -0.7898267 0.0000000 0.0630407 0.0000000 0.0036397 14 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0036397 0.0630407 0.0000000 0.0863728 0.0326081 15 H 0.0036397 0.0000000 0.0630407 0.0000000 -0.7898267 0.0000000 0.0863728 0.0000000 0.0326081 16 H 0.0326081 -0.0863728 0.0000000 -0.0630407 0.0036397 0.0000000 0.0000000 0.0000000 -0.7898267 17 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0326081 0.0863728 0.0000000 0.0630407 0.0036397 18 H 0.0036397 0.0630407 0.0000000 0.0863728 0.0326081 0.0000000 0.0000000 0.0000000 -0.7898267 19 H 0.0326081 0.0000000 -0.0863728 0.0000000 -0.7898267 0.0000000 -0.0630407 0.0000000 0.0036397 20 H 0.0036397 0.0000000 -0.0630407 0.0000000 -0.7898267 0.0000000 -0.0863728 0.0000000 0.0326081 21 H 0.0326081 0.0863728 0.0000000 0.0630407 0.0036397 0.0000000 0.0000000 0.0000000 -0.7898267 22 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0036397 -0.0630407 0.0000000 -0.0863728 0.0326081 23 H -0.7898267 0.0000000 0.0000000 0.0000000 0.0326081 -0.0863728 0.0000000 -0.0630407 0.0036397 24 H 0.0710267 0.0125334 0.0000000 0.0125334 0.0710267 0.0000000 0.0000000 0.0000000 -0.8099422 25 H 0.0710267 0.0000000 -0.0125334 0.0000000 -0.8099422 0.0000000 -0.0125334 0.0000000 0.0710267 26 H -0.8099422 0.0000000 0.0000000 0.0000000 0.0710267 -0.0125334 0.0000000 -0.0125334 0.0710267 27 H 0.0710267 -0.0125334 0.0000000 -0.0125334 0.0710267 0.0000000 0.0000000 0.0000000 -0.8099422 28 H 0.0710267 0.0000000 0.0125334 0.0000000 -0.8099422 0.0000000 0.0125334 0.0000000 0.0710267 29 H -0.8099422 0.0000000 0.0000000 0.0000000 0.0710267 0.0125334 0.0000000 0.0125334 0.0710267 30 H -0.9034662 0.0293973 -0.0293973 0.0293973 -0.9034662 -0.0293973 -0.0293973 -0.0293973 -0.9034662 31 H -0.9034662 -0.0293973 0.0293973 -0.0293973 -0.9034662 -0.0293973 0.0293973 -0.0293973 -0.9034662 32 H -0.9034662 -0.0293973 -0.0293973 -0.0293973 -0.9034662 0.0293973 -0.0293973 0.0293973 -0.9034662 33 H -0.9034662 0.0293973 0.0293973 0.0293973 -0.9034662 0.0293973 0.0293973 0.0293973 -0.9034662 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.63, Number of G-points: 305, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.316 ( -0.000 -0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 4.450 ( 0.000 -0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( -0.000 0.000 0.000) 0.000 4.791 ( 0.000 -0.000 0.000) 0.000 4.791 ( -0.000 -0.000 0.000) 0.000 4.791 ( 0.000 -0.000 0.000) 0.000 5.084 ( -0.000 -0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.622 ( -0.000 -0.000 0.000) 0.000 5.622 ( -0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 6.502 ( -0.000 -0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 -0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 -0.000 0.000) 0.000 6.759 ( 0.000 -0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 8.764 ( -0.000 -0.000 0.000) 0.000 8.764 ( 0.000 -0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 9.244 ( 0.000 0.000 0.000) 0.000 9.244 ( 0.000 0.000 0.000) 0.000 10.046 ( -0.000 -0.000 0.000) 0.000 10.046 ( -0.000 -0.000 0.000) 0.000 10.046 ( 0.000 0.000 0.000) 0.000 10.072 ( 0.000 0.000 0.000) 0.000 13.457 ( 0.000 0.000 0.000) 0.000 13.457 ( 0.000 0.000 0.000) 0.000 13.457 ( 0.000 0.000 0.000) 0.000 15.965 ( 0.000 -0.000 0.000) 0.000 15.965 ( -0.000 -0.000 0.000) 0.000 15.965 ( 0.000 0.000 0.000) 0.000 20.665 ( 0.000 -0.000 0.000) 0.000 20.665 ( 0.000 0.000 0.000) 0.000 20.665 ( -0.000 -0.000 0.000) 0.000 21.617 ( -0.000 0.000 0.000) 0.000 21.617 ( 0.000 0.000 0.000) 0.000 21.617 ( -0.000 0.000 0.000) 0.000 23.322 ( 0.000 0.000 0.000) 0.000 23.322 ( 0.000 -0.000 0.000) 0.000 23.322 ( -0.000 -0.000 0.000) 0.000 23.336 ( 0.000 -0.000 0.000) 0.000 23.336 ( 0.000 0.000 0.000) 0.000 23.336 ( 0.000 0.000 0.000) 0.000 24.894 ( 0.000 0.000 0.000) 0.000 24.894 ( 0.000 -0.000 0.000) 0.000 24.894 ( 0.000 0.000 0.000) 0.000 25.776 ( 0.000 -0.000 0.000) 0.000 25.776 ( -0.000 -0.000 0.000) 0.000 25.776 ( 0.000 0.000 0.000) 0.000 27.004 ( 0.000 0.000 0.000) 0.000 27.004 ( 0.000 -0.000 0.000) 0.000 27.252 ( 0.000 0.000 0.000) 0.000 27.252 ( 0.000 -0.000 0.000) 0.000 27.252 ( 0.000 0.000 0.000) 0.000 27.518 ( -0.000 0.000 0.000) 0.000 27.518 ( -0.000 -0.000 0.000) 0.000 27.518 ( -0.000 0.000 0.000) 0.000 29.333 ( 0.000 0.000 0.000) 0.000 29.333 ( 0.000 0.000 0.000) 0.000 29.333 ( 0.000 0.000 0.000) 0.000 34.443 ( 0.000 0.000 0.000) 0.000 34.443 ( 0.000 0.000 0.000) 0.000 34.443 ( 0.000 0.000 0.000) 0.000 35.045 ( 0.000 0.000 0.000) 0.000 35.045 ( 0.000 0.000 0.000) 0.000 35.045 ( 0.000 0.000 0.000) 0.000 38.232 ( -0.000 -0.000 0.000) 0.000 38.232 ( -0.000 -0.000 0.000) 0.000 38.232 ( 0.000 0.000 0.000) 0.000 40.196 ( 0.000 -0.000 0.000) 0.000 50.699 ( 0.000 0.000 0.000) 0.000 50.699 ( 0.000 -0.000 0.000) 0.000 50.699 ( 0.000 0.000 0.000) 0.000 50.908 ( 0.000 0.000 0.000) 0.000 50.908 ( -0.000 -0.000 0.000) 0.000 50.908 ( 0.000 0.000 0.000) 0.000 51.801 ( 0.000 0.000 0.000) 0.000 51.801 ( 0.000 0.000 0.000) 0.000 51.801 ( 0.000 0.000 0.000) 0.000 53.514 ( 0.000 0.000 0.000) 0.000 53.514 ( 0.000 0.000 0.000) 0.000 53.634 ( 0.000 0.000 0.000) 0.000 54.387 ( -0.000 -0.000 0.000) 0.000 54.387 ( 0.000 -0.000 0.000) 0.000 54.565 ( 0.000 0.000 0.000) 0.000 55.077 ( 0.000 -0.000 0.000) 0.000 55.077 ( 0.000 0.000 0.000) 0.000 56.139 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 41.202 0.000 0.000) 41.202 0.795 ( 41.202 0.000 0.000) 41.202 1.285 ( 66.573 0.000 0.000) 66.573 3.377 ( 6.016 0.000 0.000) 6.016 3.412 ( 8.831 0.000 0.000) 8.831 3.412 ( 8.831 0.000 0.000) 8.831 4.354 ( -9.215 0.000 0.000) 9.215 4.434 ( -1.426 0.000 0.000) 1.426 4.434 ( -1.426 0.000 0.000) 1.426 4.791 ( 0.159 0.000 0.000) 0.159 4.791 ( 0.159 0.000 0.000) 0.159 4.881 ( -8.297 0.000 0.000) 8.297 4.969 ( -5.426 0.000 0.000) 5.426 5.083 ( -0.155 0.000 0.000) 0.155 5.580 ( -4.215 0.000 0.000) 4.215 5.580 ( -4.215 0.000 0.000) 4.215 5.593 ( -5.563 0.000 0.000) 5.563 6.388 ( 2.955 0.000 0.000) 2.955 6.511 ( 0.009 0.000 0.000) 0.009 6.511 ( 0.009 0.000 0.000) 0.009 6.587 ( -4.436 0.000 0.000) 4.436 6.587 ( -4.436 0.000 0.000) 4.436 6.685 ( 0.634 0.000 0.000) 0.634 6.794 ( 14.281 0.000 0.000) 14.281 6.807 ( 3.568 0.000 0.000) 3.568 6.807 ( 3.568 0.000 0.000) 3.568 8.480 ( -0.167 0.000 0.000) 0.167 8.731 ( -3.214 0.000 0.000) 3.214 8.731 ( -3.214 0.000 0.000) 3.214 8.817 ( 3.207 0.000 0.000) 3.207 9.167 ( -7.990 0.000 0.000) 7.990 9.220 ( -2.117 0.000 0.000) 2.117 10.039 ( -3.362 0.000 0.000) 3.362 10.064 ( 1.684 0.000 0.000) 1.684 10.170 ( 12.494 0.000 0.000) 12.494 10.170 ( 12.494 0.000 0.000) 12.494 13.354 ( -10.643 0.000 0.000) 10.643 13.354 ( -10.643 0.000 0.000) 10.643 13.773 ( 1.999 0.000 0.000) 1.999 15.963 ( -0.119 0.000 0.000) 0.119 15.971 ( 0.651 0.000 0.000) 0.651 15.971 ( 0.651 0.000 0.000) 0.651 20.670 ( 0.522 0.000 0.000) 0.522 20.698 ( 3.486 0.000 0.000) 3.486 20.698 ( 3.486 0.000 0.000) 3.486 21.577 ( -4.168 0.000 0.000) 4.168 21.577 ( -4.168 0.000 0.000) 4.168 21.634 ( 0.556 0.000 0.000) 0.556 23.218 ( -5.425 0.000 0.000) 5.425 23.218 ( -5.425 0.000 0.000) 5.425 23.320 ( -0.309 0.000 0.000) 0.309 23.336 ( -0.039 0.000 0.000) 0.039 23.442 ( 5.537 0.000 0.000) 5.537 23.442 ( 5.537 0.000 0.000) 5.537 24.895 ( 0.056 0.000 0.000) 0.056 24.896 ( 0.230 0.000 0.000) 0.230 24.896 ( 0.230 0.000 0.000) 0.230 25.780 ( 0.412 0.000 0.000) 0.412 25.780 ( 0.412 0.000 0.000) 0.412 26.934 ( -4.302 0.000 0.000) 4.302 26.954 ( -4.487 0.000 0.000) 4.487 27.129 ( 4.908 0.000 0.000) 4.908 27.263 ( 1.122 0.000 0.000) 1.122 27.263 ( 1.122 0.000 0.000) 1.122 27.288 ( 3.038 0.000 0.000) 3.038 27.509 ( -0.932 0.000 0.000) 0.932 27.509 ( -0.932 0.000 0.000) 0.932 27.671 ( -0.271 0.000 0.000) 0.271 29.331 ( -0.171 0.000 0.000) 0.171 29.331 ( -0.171 0.000 0.000) 0.171 29.410 ( 0.047 0.000 0.000) 0.047 34.443 ( 0.044 0.000 0.000) 0.044 34.444 ( 0.128 0.000 0.000) 0.128 34.444 ( 0.128 0.000 0.000) 0.128 35.042 ( -0.340 0.000 0.000) 0.340 35.042 ( -0.340 0.000 0.000) 0.340 35.057 ( 0.045 0.000 0.000) 0.045 38.235 ( 0.290 0.000 0.000) 0.290 38.235 ( 0.290 0.000 0.000) 0.290 38.555 ( -0.822 0.000 0.000) 0.822 40.201 ( 0.493 0.000 0.000) 0.493 50.687 ( -1.163 0.000 0.000) 1.163 50.707 ( 0.843 0.000 0.000) 0.843 50.707 ( 0.843 0.000 0.000) 0.843 50.900 ( -0.807 0.000 0.000) 0.807 50.900 ( -0.807 0.000 0.000) 0.807 51.244 ( -0.631 0.000 0.000) 0.631 51.801 ( -0.036 0.000 0.000) 0.036 51.801 ( -0.036 0.000 0.000) 0.036 52.364 ( -9.351 0.000 0.000) 9.351 53.528 ( 0.992 0.000 0.000) 0.992 53.600 ( 8.230 0.000 0.000) 8.230 53.677 ( 4.935 0.000 0.000) 4.935 54.388 ( 0.147 0.000 0.000) 0.147 54.465 ( 7.828 0.000 0.000) 7.828 54.547 ( -1.899 0.000 0.000) 1.899 55.029 ( -4.984 0.000 0.000) 4.984 55.071 ( -0.528 0.000 0.000) 0.528 56.098 ( -4.209 0.000 0.000) 4.209 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 38.065 0.000 0.000) 38.065 1.550 ( 38.065 0.000 0.000) 38.065 2.500 ( 60.581 0.000 0.000) 60.581 3.520 ( 8.281 0.000 0.000) 8.281 3.556 ( 2.779 0.000 0.000) 2.779 3.556 ( 2.779 0.000 0.000) 2.779 4.147 ( -11.280 0.000 0.000) 11.280 4.440 ( 4.335 0.000 0.000) 4.335 4.440 ( 4.335 0.000 0.000) 4.335 4.585 ( -17.141 0.000 0.000) 17.141 4.802 ( 0.971 0.000 0.000) 0.971 4.802 ( 0.971 0.000 0.000) 0.971 4.968 ( 1.705 0.000 0.000) 1.705 5.079 ( -0.232 0.000 0.000) 0.232 5.474 ( -6.815 0.000 0.000) 6.815 5.474 ( -6.815 0.000 0.000) 6.815 5.476 ( -6.303 0.000 0.000) 6.303 6.293 ( -13.887 0.000 0.000) 13.887 6.435 ( -6.461 0.000 0.000) 6.461 6.435 ( -6.461 0.000 0.000) 6.461 6.563 ( 0.671 0.000 0.000) 0.671 6.563 ( 0.671 0.000 0.000) 0.671 6.759 ( 6.424 0.000 0.000) 6.424 6.874 ( 3.381 0.000 0.000) 3.381 6.874 ( 3.381 0.000 0.000) 3.381 7.146 ( 21.649 0.000 0.000) 21.649 8.486 ( 1.037 0.000 0.000) 1.037 8.659 ( -3.915 0.000 0.000) 3.915 8.659 ( -3.915 0.000 0.000) 3.915 8.876 ( 1.762 0.000 0.000) 1.762 8.950 ( -14.585 0.000 0.000) 14.585 9.195 ( 0.534 0.000 0.000) 0.534 9.953 ( -5.407 0.000 0.000) 5.407 10.103 ( 2.278 0.000 0.000) 2.278 10.490 ( 20.184 0.000 0.000) 20.184 10.490 ( 20.184 0.000 0.000) 20.184 13.072 ( -18.227 0.000 0.000) 18.227 13.072 ( -18.227 0.000 0.000) 18.227 13.820 ( 2.702 0.000 0.000) 2.702 15.960 ( -0.170 0.000 0.000) 0.170 15.986 ( 0.866 0.000 0.000) 0.866 15.986 ( 0.866 0.000 0.000) 0.866 20.682 ( 0.749 0.000 0.000) 0.749 20.793 ( 6.439 0.000 0.000) 6.439 20.793 ( 6.439 0.000 0.000) 6.439 21.465 ( -7.416 0.000 0.000) 7.416 21.465 ( -7.416 0.000 0.000) 7.416 21.648 ( 0.790 0.000 0.000) 0.790 23.128 ( -3.927 0.000 0.000) 3.927 23.128 ( -3.927 0.000 0.000) 3.927 23.313 ( -0.444 0.000 0.000) 0.444 23.335 ( -0.060 0.000 0.000) 0.060 23.534 ( 4.054 0.000 0.000) 4.054 23.534 ( 4.054 0.000 0.000) 4.054 24.896 ( 0.079 0.000 0.000) 0.079 24.902 ( 0.374 0.000 0.000) 0.374 24.902 ( 0.374 0.000 0.000) 0.374 25.789 ( 0.550 0.000 0.000) 0.550 25.789 ( 0.550 0.000 0.000) 0.550 26.861 ( -3.212 0.000 0.000) 3.212 26.862 ( -4.751 0.000 0.000) 4.751 27.216 ( 4.144 0.000 0.000) 4.144 27.293 ( 2.040 0.000 0.000) 2.040 27.293 ( 2.040 0.000 0.000) 2.040 27.345 ( 2.699 0.000 0.000) 2.699 27.483 ( -1.772 0.000 0.000) 1.772 27.483 ( -1.772 0.000 0.000) 1.772 27.664 ( -0.458 0.000 0.000) 0.458 29.327 ( -0.231 0.000 0.000) 0.231 29.327 ( -0.231 0.000 0.000) 0.231 29.411 ( 0.066 0.000 0.000) 0.066 34.444 ( 0.061 0.000 0.000) 0.061 34.447 ( 0.184 0.000 0.000) 0.184 34.447 ( 0.184 0.000 0.000) 0.184 35.033 ( -0.481 0.000 0.000) 0.481 35.033 ( -0.481 0.000 0.000) 0.481 35.058 ( 0.064 0.000 0.000) 0.064 38.242 ( 0.406 0.000 0.000) 0.406 38.242 ( 0.406 0.000 0.000) 0.406 38.536 ( -1.143 0.000 0.000) 1.143 40.212 ( 0.678 0.000 0.000) 0.678 50.660 ( -1.552 0.000 0.000) 1.552 50.730 ( 1.551 0.000 0.000) 1.551 50.730 ( 1.551 0.000 0.000) 1.551 50.878 ( -1.501 0.000 0.000) 1.501 50.878 ( -1.501 0.000 0.000) 1.501 51.233 ( -0.374 0.000 0.000) 0.374 51.800 ( -0.050 0.000 0.000) 0.050 51.800 ( -0.050 0.000 0.000) 0.050 52.159 ( -11.133 0.000 0.000) 11.133 53.540 ( 0.298 0.000 0.000) 0.298 53.789 ( 10.918 0.000 0.000) 10.918 53.821 ( 9.701 0.000 0.000) 9.701 54.393 ( 0.406 0.000 0.000) 0.406 54.491 ( -4.019 0.000 0.000) 4.019 54.659 ( 11.563 0.000 0.000) 11.563 54.894 ( -8.954 0.000 0.000) 8.954 55.061 ( -0.410 0.000 0.000) 0.410 55.986 ( -7.336 0.000 0.000) 7.336 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 31.062 0.000 0.000) 31.062 2.217 ( 31.062 0.000 0.000) 31.062 3.442 ( -13.366 0.000 0.000) 13.366 3.442 ( -13.366 0.000 0.000) 13.366 3.517 ( 42.767 0.000 0.000) 42.767 3.659 ( 5.564 0.000 0.000) 5.564 3.966 ( -6.988 0.000 0.000) 6.988 4.335 ( -6.341 0.000 0.000) 6.341 4.637 ( 14.696 0.000 0.000) 14.696 4.637 ( 14.696 0.000 0.000) 14.696 4.822 ( 0.896 0.000 0.000) 0.896 4.822 ( 0.896 0.000 0.000) 0.896 5.002 ( 1.492 0.000 0.000) 1.492 5.074 ( -0.290 0.000 0.000) 0.290 5.316 ( -9.842 0.000 0.000) 9.842 5.316 ( -9.842 0.000 0.000) 9.842 5.370 ( -4.375 0.000 0.000) 4.375 5.908 ( -24.319 0.000 0.000) 24.319 6.324 ( -4.587 0.000 0.000) 4.587 6.324 ( -4.587 0.000 0.000) 4.587 6.571 ( 0.078 0.000 0.000) 0.078 6.571 ( 0.078 0.000 0.000) 0.078 6.873 ( 4.646 0.000 0.000) 4.646 6.930 ( 2.237 0.000 0.000) 2.237 6.930 ( 2.237 0.000 0.000) 2.237 7.572 ( 21.868 0.000 0.000) 21.868 8.518 ( 2.064 0.000 0.000) 2.064 8.595 ( -2.541 0.000 0.000) 2.541 8.595 ( -2.541 0.000 0.000) 2.541 8.634 ( -17.679 0.000 0.000) 17.679 8.864 ( -2.213 0.000 0.000) 2.213 9.253 ( 4.513 0.000 0.000) 4.513 9.849 ( -4.997 0.000 0.000) 4.997 10.142 ( 1.569 0.000 0.000) 1.569 10.882 ( 19.095 0.000 0.000) 19.095 10.882 ( 19.095 0.000 0.000) 19.095 12.710 ( -17.982 0.000 0.000) 17.982 12.710 ( -17.982 0.000 0.000) 17.982 13.865 ( 1.830 0.000 0.000) 1.830 15.958 ( -0.122 0.000 0.000) 0.122 16.001 ( 0.580 0.000 0.000) 0.580 16.001 ( 0.580 0.000 0.000) 0.580 20.695 ( 0.537 0.000 0.000) 0.537 20.936 ( 8.354 0.000 0.000) 8.354 20.936 ( 8.354 0.000 0.000) 8.354 21.305 ( -9.051 0.000 0.000) 9.051 21.305 ( -9.051 0.000 0.000) 9.051 21.661 ( 0.562 0.000 0.000) 0.562 23.072 ( -2.019 0.000 0.000) 2.019 23.072 ( -2.019 0.000 0.000) 2.019 23.305 ( -0.319 0.000 0.000) 0.319 23.334 ( -0.046 0.000 0.000) 0.046 23.592 ( 2.085 0.000 0.000) 2.085 23.592 ( 2.085 0.000 0.000) 2.085 24.897 ( 0.056 0.000 0.000) 0.056 24.909 ( 0.297 0.000 0.000) 0.297 24.909 ( 0.297 0.000 0.000) 0.297 25.799 ( 0.367 0.000 0.000) 0.367 25.799 ( 0.367 0.000 0.000) 0.367 26.787 ( -2.884 0.000 0.000) 2.884 26.814 ( -1.692 0.000 0.000) 1.692 27.280 ( 2.424 0.000 0.000) 2.424 27.338 ( 2.544 0.000 0.000) 2.544 27.338 ( 2.544 0.000 0.000) 2.544 27.385 ( 1.433 0.000 0.000) 1.433 27.443 ( -2.355 0.000 0.000) 2.355 27.443 ( -2.355 0.000 0.000) 2.355 27.655 ( -0.398 0.000 0.000) 0.398 29.323 ( -0.156 0.000 0.000) 0.156 29.323 ( -0.156 0.000 0.000) 0.156 29.413 ( 0.046 0.000 0.000) 0.046 34.445 ( 0.042 0.000 0.000) 0.042 34.450 ( 0.132 0.000 0.000) 0.132 34.450 ( 0.132 0.000 0.000) 0.132 35.025 ( -0.341 0.000 0.000) 0.341 35.025 ( -0.341 0.000 0.000) 0.341 35.059 ( 0.046 0.000 0.000) 0.046 38.249 ( 0.285 0.000 0.000) 0.285 38.249 ( 0.285 0.000 0.000) 0.285 38.516 ( -0.795 0.000 0.000) 0.795 40.224 ( 0.466 0.000 0.000) 0.466 50.634 ( -1.039 0.000 0.000) 1.039 50.765 ( 2.011 0.000 0.000) 2.011 50.765 ( 2.011 0.000 0.000) 2.011 50.845 ( -1.976 0.000 0.000) 1.976 50.845 ( -1.976 0.000 0.000) 1.976 51.232 ( 0.247 0.000 0.000) 0.247 51.799 ( -0.036 0.000 0.000) 0.036 51.799 ( -0.036 0.000 0.000) 0.036 51.977 ( -7.345 0.000 0.000) 7.345 53.543 ( 0.036 0.000 0.000) 0.036 53.993 ( 9.963 0.000 0.000) 9.963 54.018 ( 9.990 0.000 0.000) 9.990 54.395 ( -5.786 0.000 0.000) 5.786 54.408 ( 1.434 0.000 0.000) 1.434 54.703 ( -10.492 0.000 0.000) 10.492 54.860 ( 8.103 0.000 0.000) 8.103 55.068 ( 1.583 0.000 0.000) 1.583 55.839 ( -7.323 0.000 0.000) 7.323 ======================= Grid point 4 (5/35) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.904 ( -0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 7.849 ( -0.000 0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 8.835 ( 0.000 0.000 0.000) 0.000 9.307 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 11.096 ( 0.000 0.000 0.000) 0.000 11.096 ( 0.000 0.000 0.000) 0.000 12.507 ( 0.000 0.000 0.000) 0.000 12.507 ( 0.000 0.000 0.000) 0.000 13.883 ( 0.000 0.000 0.000) 0.000 15.956 ( 0.000 0.000 0.000) 0.000 16.007 ( 0.000 0.000 0.000) 0.000 16.007 ( 0.000 0.000 0.000) 0.000 20.701 ( 0.000 0.000 0.000) 0.000 21.072 ( 0.000 0.000 0.000) 0.000 21.072 ( 0.000 0.000 0.000) 0.000 21.163 ( -0.000 0.000 0.000) 0.000 21.163 ( -0.000 0.000 0.000) 0.000 21.667 ( 0.000 0.000 0.000) 0.000 23.052 ( 0.000 0.000 0.000) 0.000 23.052 ( 0.000 0.000 0.000) 0.000 23.302 ( 0.000 0.000 0.000) 0.000 23.334 ( 0.000 0.000 0.000) 0.000 23.612 ( 0.000 0.000 0.000) 0.000 23.612 ( 0.000 0.000 0.000) 0.000 24.898 ( 0.000 0.000 0.000) 0.000 24.912 ( 0.000 0.000 0.000) 0.000 24.912 ( 0.000 0.000 0.000) 0.000 25.802 ( 0.000 0.000 0.000) 0.000 25.802 ( 0.000 0.000 0.000) 0.000 26.759 ( 0.000 0.000 0.000) 0.000 26.798 ( 0.000 0.000 0.000) 0.000 27.304 ( 0.000 0.000 0.000) 0.000 27.377 ( 0.000 0.000 0.000) 0.000 27.377 ( 0.000 0.000 0.000) 0.000 27.398 ( 0.000 0.000 0.000) 0.000 27.405 ( -0.000 0.000 0.000) 0.000 27.405 ( -0.000 0.000 0.000) 0.000 27.651 ( 0.000 0.000 0.000) 0.000 29.321 ( 0.000 0.000 0.000) 0.000 29.321 ( 0.000 0.000 0.000) 0.000 29.413 ( 0.000 0.000 0.000) 0.000 34.446 ( 0.000 0.000 0.000) 0.000 34.451 ( 0.000 0.000 0.000) 0.000 34.451 ( 0.000 0.000 0.000) 0.000 35.022 ( 0.000 0.000 0.000) 0.000 35.022 ( 0.000 0.000 0.000) 0.000 35.059 ( 0.000 0.000 0.000) 0.000 38.252 ( 0.000 0.000 0.000) 0.000 38.252 ( 0.000 0.000 0.000) 0.000 38.508 ( 0.000 0.000 0.000) 0.000 40.228 ( 0.000 0.000 0.000) 0.000 50.624 ( 0.000 0.000 0.000) 0.000 50.803 ( 0.000 0.000 0.000) 0.000 50.803 ( 0.000 0.000 0.000) 0.000 50.807 ( -0.000 0.000 0.000) 0.000 50.807 ( -0.000 0.000 0.000) 0.000 51.236 ( 0.000 0.000 0.000) 0.000 51.799 ( 0.000 0.000 0.000) 0.000 51.799 ( 0.000 0.000 0.000) 0.000 51.903 ( 0.000 0.000 0.000) 0.000 53.543 ( 0.000 0.000 0.000) 0.000 54.117 ( 0.000 0.000 0.000) 0.000 54.133 ( 0.000 0.000 0.000) 0.000 54.312 ( 0.000 0.000 0.000) 0.000 54.446 ( -0.000 0.000 0.000) 0.000 54.559 ( 0.000 0.000 0.000) 0.000 54.932 ( 0.000 0.000 0.000) 0.000 55.101 ( 0.000 0.000 0.000) 0.000 55.757 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 28.945 28.945 0.000) 40.935 1.255 ( 32.130 32.130 0.000) 45.439 1.701 ( 42.825 42.825 0.000) 60.564 3.385 ( 3.237 3.237 0.000) 4.578 3.492 ( 7.413 7.413 0.000) 10.484 3.554 ( 11.065 11.065 0.000) 15.648 4.280 ( -7.073 -7.073 0.000) 10.003 4.403 ( -2.752 -2.752 0.000) 3.892 4.442 ( 0.831 0.831 0.000) 1.175 4.756 ( -3.932 -3.932 0.000) 5.561 4.782 ( -0.921 -0.921 0.000) 1.303 4.897 ( -0.041 -0.041 0.000) 0.057 4.943 ( -3.198 -3.198 0.000) 4.523 5.008 ( -3.367 -3.367 0.000) 4.761 5.534 ( -5.244 -5.244 0.000) 7.417 5.556 ( -2.719 -2.719 0.000) 3.846 5.588 ( -1.423 -1.423 0.000) 2.012 6.344 ( -1.267 -1.267 0.000) 1.792 6.462 ( -6.382 -6.382 0.000) 9.026 6.526 ( 0.786 0.786 0.000) 1.111 6.595 ( 0.025 0.025 0.000) 0.036 6.651 ( -0.745 -0.745 0.000) 1.053 6.701 ( 2.006 2.006 0.000) 2.837 6.746 ( 3.217 3.217 0.000) 4.549 6.907 ( 7.936 7.936 0.000) 11.223 6.963 ( 10.186 10.186 0.000) 14.405 8.413 ( -3.567 -3.567 0.000) 5.044 8.695 ( -3.025 -3.025 0.000) 4.278 8.700 ( -3.168 -3.168 0.000) 4.480 8.842 ( 2.418 2.418 0.000) 3.419 9.131 ( -4.923 -4.923 0.000) 6.962 9.144 ( -5.477 -5.477 0.000) 7.745 10.007 ( -3.288 -3.288 0.000) 4.650 10.162 ( 5.995 5.995 0.000) 8.479 10.212 ( 8.273 8.273 0.000) 11.700 10.285 ( 11.669 11.669 0.000) 16.503 13.260 ( -9.624 -9.624 0.000) 13.611 13.362 ( -4.892 -4.892 0.000) 6.919 13.671 ( -4.345 -4.345 0.000) 6.145 15.929 ( -1.780 -1.780 0.000) 2.518 15.977 ( 0.596 0.596 0.000) 0.844 16.009 ( 2.158 2.158 0.000) 3.053 20.675 ( 0.597 0.597 0.000) 0.845 20.730 ( 3.256 3.256 0.000) 4.605 20.730 ( 3.327 3.327 0.000) 4.705 21.542 ( -3.631 -3.631 0.000) 5.136 21.567 ( -2.580 -2.580 0.000) 3.649 21.608 ( -1.182 -1.182 0.000) 1.671 23.128 ( -6.227 -6.227 0.000) 8.806 23.185 ( -2.844 -2.844 0.000) 4.021 23.339 ( 0.112 0.112 0.000) 0.158 23.382 ( 2.767 2.767 0.000) 3.913 23.463 ( 2.850 2.850 0.000) 4.031 23.478 ( 3.210 3.210 0.000) 4.539 24.866 ( -1.383 -1.383 0.000) 1.956 24.897 ( 0.102 0.102 0.000) 0.144 24.928 ( 1.702 1.702 0.000) 2.407 25.784 ( 0.462 0.462 0.000) 0.653 25.862 ( 4.438 4.438 0.000) 6.276 26.907 ( -3.456 -3.456 0.000) 4.888 26.959 ( -2.045 -2.045 0.000) 2.892 27.026 ( -2.282 -2.282 0.000) 3.227 27.269 ( 0.725 0.725 0.000) 1.025 27.276 ( 1.174 1.174 0.000) 1.660 27.319 ( 2.775 2.775 0.000) 3.925 27.501 ( -0.797 -0.797 0.000) 1.127 27.528 ( 0.455 0.455 0.000) 0.643 27.665 ( -0.503 -0.503 0.000) 0.712 29.329 ( -0.134 -0.134 0.000) 0.189 29.331 ( -0.105 -0.105 0.000) 0.149 29.398 ( -0.562 -0.562 0.000) 0.794 34.439 ( -0.172 -0.172 0.000) 0.243 34.445 ( 0.119 0.119 0.000) 0.168 34.448 ( 0.254 0.254 0.000) 0.360 35.037 ( -0.380 -0.380 0.000) 0.537 35.038 ( -0.310 -0.310 0.000) 0.439 35.061 ( 0.234 0.234 0.000) 0.331 38.238 ( 0.324 0.324 0.000) 0.459 38.244 ( 0.602 0.602 0.000) 0.851 38.539 ( -1.209 -1.209 0.000) 1.710 40.205 ( 0.473 0.473 0.000) 0.670 50.632 ( -3.755 -3.755 0.000) 5.310 50.715 ( 0.780 0.780 0.000) 1.103 50.746 ( 2.157 2.157 0.000) 3.050 50.866 ( -1.461 -1.461 0.000) 2.066 50.893 ( -0.743 -0.743 0.000) 1.051 51.297 ( 2.593 2.593 0.000) 3.666 51.722 ( -3.850 -3.850 0.000) 5.444 51.801 ( -0.035 -0.035 0.000) 0.049 52.430 ( -1.474 -1.474 0.000) 2.084 53.587 ( 3.582 3.582 0.000) 5.065 53.592 ( 3.614 3.614 0.000) 5.111 53.713 ( 4.138 4.138 0.000) 5.852 54.429 ( 2.248 2.248 0.000) 3.180 54.455 ( 3.216 3.216 0.000) 4.549 54.530 ( -1.855 -1.855 0.000) 2.624 55.002 ( -3.798 -3.798 0.000) 5.372 55.043 ( -1.731 -1.731 0.000) 2.448 56.057 ( -4.279 -4.279 0.000) 6.051 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 33.489 18.148 0.000) 38.090 1.852 ( 31.156 27.165 0.000) 41.336 2.666 ( 53.064 17.511 0.000) 55.878 3.471 ( 4.063 0.337 0.000) 4.077 3.610 ( 1.884 5.033 0.000) 5.374 3.740 ( 5.998 11.604 0.000) 13.062 4.126 ( -8.207 -0.266 0.000) 8.212 4.369 ( -0.517 -6.928 0.000) 6.947 4.485 ( 4.995 4.476 0.000) 6.707 4.614 ( -7.171 2.535 0.000) 7.606 4.771 ( 0.217 -3.121 0.000) 3.128 4.849 ( -2.864 3.340 0.000) 4.399 4.936 ( 2.638 -3.020 0.000) 4.010 5.009 ( 0.959 -5.449 0.000) 5.533 5.418 ( -6.744 -4.432 0.000) 8.070 5.478 ( -5.264 -0.951 0.000) 5.349 5.515 ( -6.072 2.355 0.000) 6.513 6.230 ( -11.673 -3.003 0.000) 12.053 6.369 ( -3.908 -7.448 0.000) 8.411 6.507 ( -4.495 1.231 0.000) 4.661 6.554 ( -1.745 1.985 0.000) 2.643 6.607 ( -2.557 4.597 0.000) 5.261 6.792 ( 5.427 -5.816 0.000) 7.955 6.833 ( 5.432 3.809 0.000) 6.634 6.991 ( 2.457 13.175 0.000) 13.402 7.238 ( 17.399 6.752 0.000) 18.663 8.393 ( 1.309 -8.115 0.000) 8.220 8.618 ( -4.801 -3.610 0.000) 6.007 8.640 ( -2.889 -2.806 0.000) 4.028 8.856 ( -2.532 -2.221 0.000) 3.368 8.940 ( -12.363 -1.171 0.000) 12.418 9.120 ( 2.122 -6.189 0.000) 6.543 9.923 ( -5.193 -2.984 0.000) 5.989 10.222 ( 2.563 11.984 0.000) 12.255 10.517 ( 20.275 2.813 0.000) 20.469 10.584 ( 18.827 9.509 0.000) 21.092 13.005 ( -16.596 -6.978 0.000) 18.003 13.112 ( -18.676 3.100 0.000) 18.932 13.678 ( 2.745 -13.402 0.000) 13.680 15.900 ( -1.241 -3.519 0.000) 3.732 15.991 ( 0.788 0.459 0.000) 0.912 16.047 ( 1.756 3.566 0.000) 3.975 20.691 ( 0.945 0.884 0.000) 1.294 20.819 ( 5.990 2.561 0.000) 6.515 20.821 ( 6.142 2.868 0.000) 6.779 21.443 ( -6.650 -2.310 0.000) 7.040 21.464 ( -7.338 -0.272 0.000) 7.343 21.609 ( 0.536 -3.799 0.000) 3.837 23.019 ( -5.001 -8.283 0.000) 9.675 23.131 ( -2.481 0.324 0.000) 2.502 23.339 ( -0.083 0.330 0.000) 0.340 23.403 ( 0.196 6.324 0.000) 6.327 23.536 ( 3.810 0.324 0.000) 3.824 23.542 ( 3.194 0.730 0.000) 3.276 24.844 ( -0.967 -2.668 0.000) 2.838 24.900 ( 0.199 -0.201 0.000) 0.283 24.958 ( 1.471 3.072 0.000) 3.406 25.796 ( 0.649 0.616 0.000) 0.894 25.909 ( 1.033 10.396 0.000) 10.447 26.838 ( -3.396 -2.317 0.000) 4.111 26.866 ( -4.656 0.462 0.000) 4.679 27.071 ( 3.358 -11.070 0.000) 11.568 27.292 ( 1.595 -0.159 0.000) 1.603 27.309 ( 2.196 0.823 0.000) 2.345 27.372 ( 2.590 2.473 0.000) 3.581 27.479 ( -1.553 -0.427 0.000) 1.611 27.519 ( -1.168 2.147 0.000) 2.444 27.655 ( -0.542 -0.883 0.000) 1.036 29.326 ( -0.180 -0.045 0.000) 0.185 29.327 ( -0.279 -0.052 0.000) 0.284 29.394 ( 0.005 -1.390 0.000) 1.390 34.437 ( -0.091 -0.445 0.000) 0.454 34.448 ( 0.176 0.097 0.000) 0.201 34.453 ( 0.198 0.302 0.000) 0.361 35.029 ( -0.443 -0.378 0.000) 0.582 35.031 ( -0.447 -0.246 0.000) 0.510 35.064 ( 0.166 0.538 0.000) 0.563 38.246 ( 0.469 0.423 0.000) 0.631 38.254 ( 0.466 1.068 0.000) 1.165 38.516 ( -1.230 -1.796 0.000) 2.177 40.217 ( 0.651 0.427 0.000) 0.779 50.563 ( -3.253 -7.152 0.000) 7.857 50.736 ( 1.433 0.599 0.000) 1.553 50.780 ( 1.496 2.998 0.000) 3.350 50.851 ( -0.505 -1.546 0.000) 1.627 50.873 ( -1.379 -0.557 0.000) 1.487 51.328 ( 1.135 7.550 0.000) 7.635 51.674 ( -1.808 -8.407 0.000) 8.600 51.800 ( -0.049 -0.033 0.000) 0.059 52.306 ( -8.958 8.831 0.000) 12.579 53.596 ( 0.237 5.903 0.000) 5.908 53.775 ( 11.213 -1.195 0.000) 11.277 53.840 ( 8.948 2.317 0.000) 9.243 54.433 ( 0.109 4.497 0.000) 4.498 54.475 ( -3.892 -1.635 0.000) 4.222 54.620 ( 10.964 -3.071 0.000) 11.386 54.877 ( -8.715 -1.856 0.000) 8.911 55.024 ( -0.415 -3.458 0.000) 3.483 55.943 ( -7.468 -4.473 0.000) 8.705 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 28.875 12.538 0.000) 31.480 2.414 ( 26.746 19.165 0.000) 32.903 3.431 ( -3.761 2.014 0.000) 4.266 3.477 ( -8.569 3.727 0.000) 9.345 3.608 ( 29.209 7.244 0.000) 30.094 3.800 ( 3.005 8.894 0.000) 9.388 3.987 ( -5.349 5.561 0.000) 7.716 4.292 ( -4.314 -3.372 0.000) 5.475 4.644 ( 9.696 -0.863 0.000) 9.734 4.717 ( 14.437 5.798 0.000) 15.558 4.792 ( 2.403 -1.038 0.000) 2.618 4.817 ( -0.223 0.268 0.000) 0.348 4.988 ( 2.251 -4.628 0.000) 5.147 5.029 ( 1.443 -1.015 0.000) 1.764 5.281 ( -7.885 -2.925 0.000) 8.410 5.357 ( -10.213 2.532 0.000) 10.522 5.374 ( -4.530 0.424 0.000) 4.550 5.916 ( -20.992 1.266 0.000) 21.031 6.295 ( -3.140 -3.581 0.000) 4.763 6.383 ( -6.034 4.367 0.000) 7.448 6.540 ( -0.413 -0.529 0.000) 0.671 6.570 ( -1.433 0.354 0.000) 1.476 6.883 ( 3.828 -4.491 0.000) 5.901 6.922 ( 3.369 3.019 0.000) 4.524 7.036 ( 2.255 10.830 0.000) 11.062 7.585 ( 17.874 1.357 0.000) 17.926 8.438 ( 1.830 -7.922 0.000) 8.131 8.512 ( -6.597 -4.627 0.000) 8.058 8.598 ( -1.249 -1.455 0.000) 1.917 8.693 ( -10.028 2.179 0.000) 10.263 8.779 ( -5.542 -7.766 0.000) 9.541 9.200 ( 4.806 -4.572 0.000) 6.633 9.825 ( -4.594 -2.309 0.000) 5.142 10.264 ( 1.719 12.554 0.000) 12.671 10.913 ( 19.421 3.096 0.000) 19.666 10.949 ( 17.732 6.765 0.000) 18.978 12.675 ( -16.226 -3.562 0.000) 16.612 12.736 ( -18.796 2.526 0.000) 18.965 13.728 ( 2.051 -13.818 0.000) 13.969 15.883 ( -0.631 -4.664 0.000) 4.706 16.004 ( 0.525 0.320 0.000) 0.615 16.073 ( 0.983 4.427 0.000) 4.535 20.707 ( 0.686 1.262 0.000) 1.436 20.953 ( 7.972 1.666 0.000) 8.145 20.957 ( 7.984 2.171 0.000) 8.274 21.297 ( -8.435 -0.843 0.000) 8.477 21.306 ( -8.919 0.039 0.000) 8.919 21.619 ( 0.425 -4.265 0.000) 4.286 22.945 ( -2.682 -9.959 0.000) 10.313 23.095 ( -1.265 2.410 0.000) 2.722 23.337 ( -0.111 0.288 0.000) 0.308 23.403 ( -0.072 7.088 0.000) 7.089 23.586 ( 1.682 -0.699 0.000) 1.821 23.597 ( 2.140 0.415 0.000) 2.180 24.830 ( -0.486 -3.529 0.000) 3.562 24.904 ( 0.178 -0.496 0.000) 0.527 24.981 ( 0.879 4.027 0.000) 4.122 25.807 ( 0.464 0.830 0.000) 0.951 25.917 ( 0.018 11.347 0.000) 11.347 26.779 ( -2.545 -1.007 0.000) 2.737 26.806 ( -1.754 -0.657 0.000) 1.873 27.123 ( 1.976 -12.078 0.000) 12.238 27.326 ( 1.740 -0.956 0.000) 1.985 27.355 ( 2.478 0.465 0.000) 2.522 27.413 ( 1.610 1.906 0.000) 2.496 27.445 ( -1.822 0.510 0.000) 1.892 27.489 ( -1.913 2.774 0.000) 3.369 27.646 ( -0.357 -0.943 0.000) 1.008 29.322 ( -0.189 -0.122 0.000) 0.225 29.323 ( -0.121 0.041 0.000) 0.127 29.395 ( 0.077 -1.544 0.000) 1.546 34.436 ( -0.031 -0.646 0.000) 0.647 34.451 ( 0.137 0.090 0.000) 0.163 34.455 ( 0.094 0.257 0.000) 0.274 35.021 ( -0.298 -0.305 0.000) 0.427 35.023 ( -0.319 -0.189 0.000) 0.371 35.067 ( 0.098 0.717 0.000) 0.724 38.254 ( 0.349 0.559 0.000) 0.659 38.261 ( 0.266 1.178 0.000) 1.208 38.496 ( -0.807 -1.988 0.000) 2.146 40.228 ( 0.448 0.384 0.000) 0.590 50.514 ( -1.835 -9.181 0.000) 9.362 50.768 ( 1.855 0.325 0.000) 1.883 50.804 ( 0.992 2.244 0.000) 2.454 50.840 ( -1.033 -0.272 0.000) 1.068 50.843 ( -1.295 -0.091 0.000) 1.298 51.350 ( 1.231 10.238 0.000) 10.312 51.641 ( -1.698 -9.826 0.000) 9.971 51.799 ( -0.035 -0.030 0.000) 0.046 52.155 ( -5.963 11.453 0.000) 12.912 53.598 ( 0.024 5.716 0.000) 5.716 53.984 ( 10.208 -0.898 0.000) 10.247 54.026 ( 9.598 0.936 0.000) 9.644 54.381 ( -5.726 -1.556 0.000) 5.934 54.444 ( 1.156 3.844 0.000) 4.014 54.691 ( -10.231 -1.273 0.000) 10.310 54.812 ( 7.564 -4.508 0.000) 8.805 55.036 ( 2.059 -3.051 0.000) 3.681 55.793 ( -7.508 -4.783 0.000) 8.903 ======================= Grid point 13 (9/35) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 0.000 10.347 0.000) 10.347 2.737 ( 0.000 14.451 0.000) 14.451 3.282 ( 0.000 5.465 0.000) 5.465 3.291 ( 0.000 6.588 0.000) 6.588 3.815 ( 0.000 6.633 0.000) 6.633 3.881 ( 0.000 -0.977 0.000) 0.977 4.000 ( -0.000 11.861 0.000) 11.861 4.342 ( 0.000 -3.399 0.000) 3.399 4.694 ( 0.000 -10.985 0.000) 10.985 4.813 ( 0.000 -1.739 0.000) 1.739 4.892 ( 0.000 3.734 0.000) 3.734 4.930 ( 0.000 5.894 0.000) 5.894 5.008 ( 0.000 -5.882 0.000) 5.882 5.056 ( 0.000 2.700 0.000) 2.700 5.178 ( 0.000 0.272 0.000) 0.272 5.190 ( 0.000 2.141 0.000) 2.141 5.364 ( 0.000 4.469 0.000) 4.469 5.602 ( 0.000 2.015 0.000) 2.015 6.265 ( 0.000 -1.581 0.000) 1.581 6.323 ( 0.000 3.896 0.000) 3.896 6.535 ( 0.000 -1.147 0.000) 1.147 6.555 ( 0.000 -1.394 0.000) 1.394 6.923 ( 0.000 -3.157 0.000) 3.157 6.953 ( 0.000 2.523 0.000) 2.523 7.061 ( 0.000 9.976 0.000) 9.976 7.805 ( 0.000 -3.344 0.000) 3.344 8.362 ( 0.000 -4.354 0.000) 4.354 8.490 ( 0.000 -3.301 0.000) 3.301 8.598 ( -0.000 1.228 0.000) 1.228 8.600 ( 0.000 1.647 0.000) 1.647 8.711 ( 0.000 -12.084 0.000) 12.084 9.254 ( 0.000 -4.989 0.000) 4.989 9.775 ( 0.000 -1.732 0.000) 1.732 10.281 ( 0.000 12.728 0.000) 12.728 11.132 ( 0.000 3.567 0.000) 3.567 11.146 ( 0.000 5.051 0.000) 5.051 12.497 ( 0.000 -1.066 0.000) 1.066 12.520 ( 0.000 1.294 0.000) 1.294 13.748 ( 0.000 -13.734 0.000) 13.734 15.877 ( 0.000 -5.056 0.000) 5.056 16.009 ( 0.000 0.263 0.000) 0.263 16.083 ( 0.000 4.715 0.000) 4.715 20.714 ( 0.000 1.427 0.000) 1.427 21.089 ( 0.000 1.715 0.000) 1.715 21.090 ( 0.000 1.862 0.000) 1.862 21.156 ( -0.000 -0.634 0.000) 0.634 21.164 ( -0.000 0.100 0.000) 0.100 21.623 ( 0.000 -4.408 0.000) 4.408 22.919 ( 0.000 -10.589 0.000) 10.589 23.083 ( 0.000 3.160 0.000) 3.160 23.335 ( 0.000 0.225 0.000) 0.225 23.402 ( 0.000 7.291 0.000) 7.291 23.602 ( 0.000 -1.112 0.000) 1.112 23.617 ( 0.000 0.480 0.000) 0.480 24.825 ( 0.000 -3.832 0.000) 3.832 24.906 ( 0.000 -0.615 0.000) 0.615 24.990 ( 0.000 4.373 0.000) 4.373 25.811 ( 0.000 0.943 0.000) 0.943 25.916 ( 0.000 11.134 0.000) 11.134 26.754 ( 0.000 -0.641 0.000) 0.641 26.791 ( 0.000 -0.697 0.000) 0.697 27.142 ( 0.000 -12.281 0.000) 12.281 27.346 ( 0.000 -1.513 0.000) 1.513 27.398 ( 0.000 -0.107 0.000) 0.107 27.400 ( -0.000 0.190 0.000) 0.190 27.451 ( 0.000 2.879 0.000) 2.879 27.453 ( 0.000 3.126 0.000) 3.126 27.642 ( 0.000 -0.890 0.000) 0.890 29.320 ( 0.000 -0.151 0.000) 0.151 29.322 ( 0.000 0.075 0.000) 0.075 29.396 ( 0.000 -1.549 0.000) 1.549 34.436 ( 0.000 -0.719 0.000) 0.719 34.453 ( 0.000 0.098 0.000) 0.098 34.456 ( 0.000 0.214 0.000) 0.214 35.018 ( 0.000 -0.265 0.000) 0.265 35.020 ( 0.000 -0.168 0.000) 0.168 35.068 ( 0.000 0.778 0.000) 0.778 38.258 ( 0.000 0.638 0.000) 0.638 38.264 ( 0.000 1.168 0.000) 1.168 38.488 ( 0.000 -2.027 0.000) 2.027 40.232 ( 0.000 0.366 0.000) 0.366 50.496 ( 0.000 -9.833 0.000) 9.833 50.803 ( 0.000 0.025 0.000) 0.025 50.805 ( -0.000 -0.015 0.000) 0.015 50.817 ( 0.000 0.971 0.000) 0.971 50.834 ( 0.000 1.445 0.000) 1.445 51.365 ( 0.000 11.462 0.000) 11.462 51.621 ( 0.000 -10.258 0.000) 10.258 51.799 ( 0.000 -0.029 0.000) 0.029 52.097 ( 0.000 11.715 0.000) 11.715 53.598 ( 0.000 5.682 0.000) 5.682 54.112 ( 0.000 -0.507 0.000) 0.507 54.138 ( 0.000 0.556 0.000) 0.556 54.297 ( 0.000 -1.681 0.000) 1.681 54.485 ( -0.000 4.128 0.000) 4.128 54.543 ( 0.000 -1.677 0.000) 1.677 54.879 ( 0.000 -5.215 0.000) 5.215 55.075 ( 0.000 -2.444 0.000) 2.444 55.708 ( 0.000 -5.041 0.000) 5.041 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 25.648 25.648 0.000) 36.272 2.398 ( 27.441 27.441 0.000) 38.807 3.147 ( 31.338 31.338 0.000) 44.318 3.515 ( 3.044 3.044 0.000) 4.305 3.698 ( 2.206 2.206 0.000) 3.120 3.850 ( -0.392 -0.392 0.000) 0.554 4.216 ( -6.162 -6.162 0.000) 8.715 4.253 ( 10.400 10.400 0.000) 14.708 4.589 ( 5.423 5.423 0.000) 7.669 4.637 ( 0.506 0.506 0.000) 0.716 4.702 ( -2.672 -2.672 0.000) 3.779 4.879 ( -1.486 -1.486 0.000) 2.102 4.879 ( -0.958 -0.958 0.000) 1.355 4.967 ( 2.099 2.099 0.000) 2.968 5.327 ( -4.917 -4.917 0.000) 6.953 5.434 ( -3.512 -3.512 0.000) 4.966 5.507 ( -3.788 -3.788 0.000) 5.358 6.186 ( -6.632 -6.632 0.000) 9.379 6.214 ( -3.713 -3.713 0.000) 5.252 6.480 ( -3.249 -3.249 0.000) 4.595 6.590 ( -0.303 -0.303 0.000) 0.428 6.647 ( 0.141 0.141 0.000) 0.200 6.729 ( -0.110 -0.110 0.000) 0.155 6.921 ( 5.392 5.392 0.000) 7.626 7.260 ( 8.840 8.840 0.000) 12.502 7.351 ( 8.683 8.683 0.000) 12.280 8.257 ( -4.410 -4.410 0.000) 6.237 8.543 ( -4.604 -4.604 0.000) 6.511 8.553 ( -5.298 -5.298 0.000) 7.493 8.785 ( -5.074 -5.074 0.000) 7.176 8.849 ( -8.699 -8.699 0.000) 12.303 9.067 ( 1.521 1.521 0.000) 2.151 9.850 ( -4.342 -4.342 0.000) 6.140 10.490 ( 10.976 10.976 0.000) 15.522 10.629 ( 12.912 12.912 0.000) 18.261 10.827 ( 15.250 15.250 0.000) 21.567 12.818 ( -12.138 -12.138 0.000) 17.166 13.102 ( -8.459 -8.459 0.000) 11.963 13.421 ( -8.805 -8.805 0.000) 12.453 15.841 ( -2.687 -2.687 0.000) 3.801 16.002 ( 0.578 0.578 0.000) 0.817 16.108 ( 2.774 2.774 0.000) 3.923 20.715 ( 1.576 1.576 0.000) 2.229 20.887 ( 4.661 4.661 0.000) 6.591 20.899 ( 5.247 5.247 0.000) 7.420 21.377 ( -4.511 -4.511 0.000) 6.379 21.431 ( -4.389 -4.389 0.000) 6.208 21.534 ( -2.673 -2.673 0.000) 3.781 22.865 ( -7.373 -7.373 0.000) 10.427 23.141 ( 0.721 0.721 0.000) 1.019 23.344 ( 0.185 0.185 0.000) 0.262 23.498 ( 2.893 2.893 0.000) 4.091 23.555 ( 2.038 2.038 0.000) 2.882 23.556 ( 0.833 0.833 0.000) 1.178 24.800 ( -1.944 -1.944 0.000) 2.749 24.896 ( -0.225 -0.225 0.000) 0.318 25.013 ( 2.581 2.581 0.000) 3.651 25.811 ( 0.955 0.955 0.000) 1.351 26.092 ( 7.277 7.277 0.000) 10.292 26.786 ( -2.720 -2.720 0.000) 3.847 26.872 ( -2.389 -2.389 0.000) 3.378 26.886 ( -4.846 -4.846 0.000) 6.853 27.297 ( 0.772 0.772 0.000) 1.092 27.333 ( 1.686 1.686 0.000) 2.385 27.414 ( 1.576 1.576 0.000) 2.229 27.469 ( -0.459 -0.459 0.000) 0.649 27.540 ( -0.008 -0.008 0.000) 0.011 27.636 ( -0.923 -0.923 0.000) 1.306 29.323 ( -0.297 -0.297 0.000) 0.420 29.325 ( -0.058 -0.058 0.000) 0.083 29.373 ( -0.664 -0.664 0.000) 0.939 34.429 ( -0.365 -0.365 0.000) 0.516 34.450 ( 0.142 0.142 0.000) 0.201 34.457 ( 0.148 0.148 0.000) 0.210 35.021 ( -0.362 -0.362 0.000) 0.512 35.025 ( -0.358 -0.358 0.000) 0.507 35.074 ( 0.483 0.483 0.000) 0.683 38.257 ( 0.658 0.658 0.000) 0.931 38.274 ( 0.932 0.932 0.000) 1.318 38.479 ( -1.856 -1.856 0.000) 2.625 40.227 ( 0.590 0.590 0.000) 0.834 50.435 ( -5.845 -5.845 0.000) 8.266 50.752 ( 1.095 1.095 0.000) 1.548 50.825 ( 1.491 1.491 0.000) 2.109 50.835 ( -0.144 -0.144 0.000) 0.203 50.858 ( -0.976 -0.976 0.000) 1.380 51.463 ( 6.132 6.132 0.000) 8.672 51.546 ( -4.890 -4.890 0.000) 6.916 51.799 ( -0.045 -0.045 0.000) 0.064 52.381 ( -0.752 -0.752 0.000) 1.064 53.756 ( 4.878 4.878 0.000) 6.898 53.758 ( 5.064 5.064 0.000) 7.161 53.918 ( 5.991 5.991 0.000) 8.472 54.426 ( -3.595 -3.595 0.000) 5.084 54.554 ( 4.176 4.176 0.000) 5.905 54.578 ( 2.260 2.260 0.000) 3.196 54.808 ( -5.976 -5.976 0.000) 8.452 54.962 ( -1.997 -1.997 0.000) 2.824 55.823 ( -7.818 -7.818 0.000) 11.056 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 24.112 19.305 0.000) 30.888 2.856 ( 20.379 24.981 0.000) 32.239 3.521 ( -2.507 5.951 0.000) 6.457 3.583 ( -6.899 7.383 0.000) 10.105 3.768 ( 21.125 8.377 0.000) 22.726 3.838 ( -0.479 -0.932 0.000) 1.048 4.133 ( 1.523 -1.484 0.000) 2.127 4.349 ( -1.951 15.286 0.000) 15.410 4.591 ( -4.919 -2.700 0.000) 5.611 4.720 ( 5.409 -4.190 0.000) 6.842 4.781 ( 6.900 -6.701 0.000) 9.619 4.878 ( 4.197 5.024 0.000) 6.546 4.917 ( 6.857 3.279 0.000) 7.601 5.041 ( 4.991 1.412 0.000) 5.187 5.233 ( -5.026 -1.773 0.000) 5.329 5.362 ( -4.919 -0.669 0.000) 4.965 5.384 ( -5.657 -1.043 0.000) 5.753 5.949 ( -16.412 0.848 0.000) 16.434 6.228 ( 2.194 -1.307 0.000) 2.554 6.409 ( -3.496 -1.810 0.000) 3.937 6.561 ( -1.594 1.622 0.000) 2.274 6.604 ( -4.071 2.365 0.000) 4.708 6.784 ( 4.521 -4.877 0.000) 6.650 7.006 ( 2.783 5.780 0.000) 6.415 7.272 ( -1.792 13.135 0.000) 13.257 7.609 ( 13.450 0.093 0.000) 13.450 8.233 ( 0.378 -12.784 0.000) 12.789 8.416 ( -7.162 -9.132 0.000) 11.605 8.484 ( -2.908 -5.915 0.000) 6.591 8.681 ( -5.623 -1.999 0.000) 5.968 8.697 ( -5.158 -1.517 0.000) 5.377 9.117 ( 2.646 -3.660 0.000) 4.516 9.774 ( -3.311 -2.772 0.000) 4.318 10.589 ( 2.609 20.531 0.000) 20.696 10.989 ( 19.590 4.572 0.000) 20.116 11.119 ( 13.949 10.459 0.000) 17.435 12.581 ( -11.291 -6.070 0.000) 12.819 12.788 ( -19.305 2.338 0.000) 19.446 13.382 ( 1.009 -21.229 0.000) 21.253 15.801 ( -1.437 -3.776 0.000) 4.040 16.011 ( 0.373 0.351 0.000) 0.512 16.149 ( 1.512 3.442 0.000) 3.760 20.744 ( 1.242 2.536 0.000) 2.824 20.995 ( 6.611 2.666 0.000) 7.129 21.015 ( 6.729 3.723 0.000) 7.690 21.274 ( -6.340 -1.592 0.000) 6.536 21.301 ( -8.096 -0.780 0.000) 8.133 21.514 ( -0.192 -6.157 0.000) 6.160 22.753 ( -4.216 -9.603 0.000) 10.488 23.157 ( 0.774 3.822 0.000) 3.900 23.344 ( -0.146 0.495 0.000) 0.516 23.522 ( 0.485 4.858 0.000) 4.882 23.565 ( 0.231 -1.280 0.000) 1.301 23.606 ( 2.234 0.452 0.000) 2.279 24.771 ( -1.014 -2.590 0.000) 2.782 24.892 ( -0.117 -0.647 0.000) 0.658 25.053 ( 1.517 3.383 0.000) 3.708 25.829 ( 0.776 1.399 0.000) 1.600 26.168 ( 1.250 13.493 0.000) 13.551 26.747 ( -1.367 -2.186 0.000) 2.578 26.787 ( -2.243 -2.000 0.000) 3.005 26.885 ( 0.247 -11.284 0.000) 11.287 27.318 ( 1.266 0.319 0.000) 1.306 27.369 ( 1.864 0.973 0.000) 2.103 27.420 ( -0.771 -0.537 0.000) 0.939 27.472 ( 0.822 1.643 0.000) 1.837 27.524 ( -1.468 0.853 0.000) 1.698 27.624 ( -0.338 -1.180 0.000) 1.227 29.317 ( -0.259 -0.364 0.000) 0.446 29.324 ( -0.037 0.059 0.000) 0.070 29.367 ( -0.107 -1.180 0.000) 1.185 34.424 ( -0.198 -0.598 0.000) 0.630 34.453 ( 0.132 0.102 0.000) 0.167 34.458 ( 0.008 0.058 0.000) 0.059 35.016 ( -0.211 -0.252 0.000) 0.329 35.019 ( -0.263 -0.269 0.000) 0.376 35.082 ( 0.274 0.766 0.000) 0.814 38.269 ( 0.564 0.953 0.000) 1.107 38.287 ( 0.391 1.368 0.000) 1.423 38.450 ( -1.094 -2.538 0.000) 2.763 40.237 ( 0.407 0.531 0.000) 0.669 50.350 ( -3.073 -7.484 0.000) 8.090 50.777 ( 1.410 0.586 0.000) 1.527 50.830 ( -0.859 -0.033 0.000) 0.859 50.836 ( -0.151 0.331 0.000) 0.364 50.848 ( 0.289 0.649 0.000) 0.710 51.476 ( -2.147 -5.726 0.000) 6.115 51.561 ( 3.547 9.261 0.000) 9.917 51.798 ( -0.031 -0.040 0.000) 0.051 52.327 ( -3.515 6.012 0.000) 6.964 53.750 ( -0.183 9.945 0.000) 9.947 53.964 ( 10.414 -1.038 0.000) 10.466 54.057 ( 7.814 2.402 0.000) 8.175 54.337 ( -5.629 -3.051 0.000) 6.402 54.535 ( -1.698 4.144 0.000) 4.478 54.667 ( -7.300 -1.293 0.000) 7.414 54.713 ( 5.449 -4.178 0.000) 6.866 54.971 ( 3.037 -3.094 0.000) 4.335 55.665 ( -8.037 -8.396 0.000) 11.623 ======================= Grid point 22 (12/35) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( -0.000 16.389 0.000) 16.389 3.093 ( 0.000 21.527 0.000) 21.527 3.423 ( 0.000 8.992 0.000) 8.992 3.452 ( 0.000 8.907 0.000) 8.907 3.822 ( 0.000 -1.733 0.000) 1.733 3.960 ( -0.000 6.082 0.000) 6.082 4.277 ( 0.000 -3.454 0.000) 3.454 4.314 ( 0.000 16.048 0.000) 16.048 4.483 ( 0.000 -8.388 0.000) 8.388 4.758 ( 0.000 -4.825 0.000) 4.825 4.826 ( 0.000 -10.200 0.000) 10.200 4.969 ( 0.000 4.029 0.000) 4.029 5.050 ( 0.000 4.248 0.000) 4.248 5.097 ( 0.000 2.003 0.000) 2.003 5.176 ( -0.000 0.392 0.000) 0.392 5.232 ( 0.000 1.969 0.000) 1.969 5.465 ( 0.000 3.871 0.000) 3.871 5.660 ( 0.000 4.103 0.000) 4.103 6.260 ( 0.000 2.516 0.000) 2.516 6.371 ( 0.000 -0.157 0.000) 0.157 6.546 ( 0.000 1.200 0.000) 1.200 6.552 ( 0.000 2.018 0.000) 2.018 6.840 ( 0.000 -4.719 0.000) 4.719 7.025 ( 0.000 5.216 0.000) 5.216 7.254 ( 0.000 9.313 0.000) 9.313 7.764 ( 0.000 -1.025 0.000) 1.025 8.221 ( 0.000 -9.832 0.000) 9.832 8.344 ( 0.000 -21.701 0.000) 21.701 8.450 ( 0.000 -1.009 0.000) 1.009 8.624 ( 0.000 0.804 0.000) 0.804 8.649 ( 0.000 0.569 0.000) 0.569 9.145 ( 0.000 -5.936 0.000) 5.936 9.740 ( 0.000 -1.751 0.000) 1.751 10.614 ( 0.000 21.318 0.000) 21.318 11.214 ( 0.000 4.572 0.000) 4.572 11.269 ( 0.000 7.288 0.000) 7.288 12.469 ( 0.000 -1.596 0.000) 1.596 12.551 ( 0.000 1.793 0.000) 1.793 13.395 ( 0.000 -22.358 0.000) 22.358 15.787 ( 0.000 -4.180 0.000) 4.180 16.015 ( 0.000 0.255 0.000) 0.255 16.164 ( 0.000 3.676 0.000) 3.676 20.756 ( 0.000 3.018 0.000) 3.018 21.128 ( 0.000 1.907 0.000) 1.907 21.128 ( -0.000 0.637 0.000) 0.637 21.150 ( -0.000 1.479 0.000) 1.479 21.166 ( 0.000 0.289 0.000) 0.289 21.513 ( 0.000 -6.679 0.000) 6.679 22.712 ( 0.000 -10.525 0.000) 10.525 23.165 ( 0.000 5.209 0.000) 5.209 23.342 ( 0.000 0.477 0.000) 0.477 23.527 ( 0.000 5.477 0.000) 5.477 23.567 ( 0.000 -2.688 0.000) 2.688 23.627 ( 0.000 0.499 0.000) 0.499 24.762 ( 0.000 -2.817 0.000) 2.817 24.891 ( 0.000 -0.821 0.000) 0.821 25.067 ( 0.000 3.684 0.000) 3.684 25.837 ( 0.000 1.645 0.000) 1.645 26.174 ( 0.000 14.566 0.000) 14.566 26.732 ( 0.000 -1.477 0.000) 1.477 26.773 ( 0.000 -1.339 0.000) 1.339 26.887 ( 0.000 -13.625 0.000) 13.625 27.334 ( 0.000 0.272 0.000) 0.272 27.394 ( 0.000 -0.265 0.000) 0.265 27.404 ( -0.000 0.200 0.000) 0.200 27.491 ( 0.000 1.064 0.000) 1.064 27.497 ( 0.000 1.726 0.000) 1.726 27.621 ( 0.000 -1.154 0.000) 1.154 29.315 ( 0.000 -0.410 0.000) 0.410 29.324 ( 0.000 0.107 0.000) 0.107 29.366 ( 0.000 -1.319 0.000) 1.319 34.422 ( 0.000 -0.688 0.000) 0.688 34.455 ( 0.000 0.101 0.000) 0.101 34.458 ( 0.000 -0.002 0.000) 0.002 35.014 ( 0.000 -0.198 0.000) 0.198 35.016 ( 0.000 -0.236 0.000) 0.236 35.084 ( 0.000 0.872 0.000) 0.872 38.275 ( 0.000 1.153 0.000) 1.153 38.290 ( 0.000 1.461 0.000) 1.461 38.440 ( 0.000 -2.801 0.000) 2.801 40.241 ( 0.000 0.508 0.000) 0.508 50.320 ( 0.000 -8.016 0.000) 8.016 50.804 ( 0.000 0.024 0.000) 0.024 50.805 ( -0.000 -0.025 0.000) 0.025 50.837 ( 0.000 1.056 0.000) 1.056 50.851 ( 0.000 0.491 0.000) 0.491 51.456 ( 0.000 -7.048 0.000) 7.048 51.597 ( 0.000 11.649 0.000) 11.649 51.798 ( 0.000 -0.036 0.000) 0.036 52.288 ( 0.000 7.930 0.000) 7.930 53.749 ( 0.000 9.812 0.000) 9.812 54.098 ( 0.000 -0.904 0.000) 0.904 54.153 ( 0.000 1.022 0.000) 1.022 54.251 ( 0.000 -2.951 0.000) 2.951 54.501 ( -0.000 -2.572 0.000) 2.572 54.592 ( 0.000 5.639 0.000) 5.639 54.760 ( 0.000 -5.484 0.000) 5.484 55.023 ( 0.000 -2.647 0.000) 2.647 55.572 ( 0.000 -8.963 0.000) 8.963 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 19.239 19.239 0.000) 27.209 3.281 ( 18.194 18.194 0.000) 25.730 3.596 ( 1.050 1.050 0.000) 1.485 3.700 ( -0.849 -0.849 0.000) 1.200 3.770 ( -0.349 -0.349 0.000) 0.493 3.974 ( 10.329 10.329 0.000) 14.607 4.074 ( -0.163 -0.163 0.000) 0.231 4.540 ( -2.950 -2.950 0.000) 4.171 4.549 ( -8.530 -8.530 0.000) 12.063 4.630 ( 1.666 1.666 0.000) 2.356 4.677 ( 1.144 1.144 0.000) 1.618 4.989 ( 5.460 5.460 0.000) 7.721 5.014 ( 5.416 5.416 0.000) 7.659 5.099 ( 4.688 4.688 0.000) 6.629 5.211 ( -0.640 -0.640 0.000) 0.906 5.321 ( -4.000 -4.000 0.000) 5.657 5.380 ( 3.193 3.193 0.000) 4.516 5.888 ( -7.224 -7.224 0.000) 10.216 6.282 ( 5.565 5.565 0.000) 7.869 6.362 ( -2.100 -2.100 0.000) 2.969 6.569 ( -0.806 -0.806 0.000) 1.140 6.608 ( -2.101 -2.101 0.000) 2.971 6.757 ( 2.960 2.960 0.000) 4.186 7.115 ( 4.531 4.531 0.000) 6.408 7.493 ( 2.286 2.286 0.000) 3.233 7.542 ( -0.145 -0.145 0.000) 0.206 8.043 ( -4.997 -4.997 0.000) 7.066 8.183 ( -12.247 -12.247 0.000) 17.320 8.446 ( -0.403 -0.403 0.000) 0.570 8.654 ( -1.580 -1.580 0.000) 2.235 8.655 ( -1.819 -1.819 0.000) 2.573 9.066 ( -1.843 -1.843 0.000) 2.607 9.730 ( -1.611 -1.611 0.000) 2.278 10.952 ( 12.559 12.559 0.000) 17.762 11.107 ( 10.644 10.644 0.000) 15.053 11.310 ( 8.372 8.372 0.000) 11.839 12.471 ( -4.235 -4.235 0.000) 5.989 12.768 ( -8.094 -8.094 0.000) 11.446 13.018 ( -11.957 -11.957 0.000) 16.909 15.744 ( -2.111 -2.111 0.000) 2.986 16.016 ( 0.201 0.201 0.000) 0.284 16.200 ( 1.876 1.876 0.000) 2.654 20.795 ( 2.522 2.522 0.000) 3.567 21.053 ( 3.584 3.584 0.000) 5.069 21.090 ( 3.924 3.924 0.000) 5.550 21.237 ( -2.352 -2.352 0.000) 3.326 21.260 ( -3.875 -3.875 0.000) 5.480 21.417 ( -3.245 -3.245 0.000) 4.589 22.601 ( -5.906 -5.906 0.000) 8.352 23.231 ( 3.631 3.631 0.000) 5.135 23.352 ( 0.199 0.199 0.000) 0.281 23.523 ( -1.964 -1.964 0.000) 2.778 23.596 ( 1.543 1.543 0.000) 2.182 23.618 ( 1.202 1.202 0.000) 1.699 24.734 ( -1.361 -1.361 0.000) 1.925 24.882 ( -0.418 -0.418 0.000) 0.591 25.105 ( 2.004 2.004 0.000) 2.834 25.855 ( 1.266 1.266 0.000) 1.791 26.376 ( 7.136 7.136 0.000) 10.092 26.675 ( -4.350 -4.350 0.000) 6.152 26.723 ( -1.835 -1.835 0.000) 2.595 26.774 ( -2.917 -2.917 0.000) 4.125 27.335 ( 1.304 1.304 0.000) 1.844 27.389 ( 0.978 0.978 0.000) 1.383 27.405 ( -0.854 -0.854 0.000) 1.207 27.494 ( 0.686 0.686 0.000) 0.970 27.523 ( -0.771 -0.771 0.000) 1.091 27.609 ( -0.344 -0.344 0.000) 0.486 29.310 ( -0.364 -0.364 0.000) 0.515 29.325 ( 0.043 0.043 0.000) 0.061 29.353 ( -0.368 -0.368 0.000) 0.520 34.414 ( -0.349 -0.349 0.000) 0.494 34.455 ( 0.086 0.086 0.000) 0.122 34.458 ( -0.054 -0.054 0.000) 0.077 35.012 ( -0.125 -0.125 0.000) 0.177 35.014 ( -0.197 -0.197 0.000) 0.278 35.094 ( 0.461 0.461 0.000) 0.652 38.288 ( 1.003 1.003 0.000) 1.418 38.308 ( 0.728 0.728 0.000) 1.029 38.407 ( -1.824 -1.824 0.000) 2.580 40.246 ( 0.368 0.368 0.000) 0.520 50.241 ( -3.899 -3.899 0.000) 5.514 50.789 ( 0.755 0.755 0.000) 1.067 50.819 ( -0.732 -0.732 0.000) 1.035 50.846 ( 0.514 0.514 0.000) 0.727 50.857 ( 0.187 0.187 0.000) 0.264 51.386 ( -3.200 -3.200 0.000) 4.526 51.716 ( 6.052 6.052 0.000) 8.559 51.798 ( -0.009 -0.009 0.000) 0.013 52.388 ( 1.096 1.096 0.000) 1.550 53.948 ( 4.666 4.666 0.000) 6.599 53.951 ( 5.041 5.041 0.000) 7.129 54.121 ( 4.274 4.274 0.000) 6.045 54.264 ( -4.620 -4.620 0.000) 6.534 54.553 ( -3.443 -3.443 0.000) 4.870 54.554 ( -5.075 -5.075 0.000) 7.178 54.779 ( 5.901 5.901 0.000) 8.346 54.944 ( 0.911 0.911 0.000) 1.288 55.491 ( -9.121 -9.121 0.000) 12.898 ======================= Grid point 31 (14/35) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -0.000 17.092 0.000) 17.092 3.483 ( 0.000 16.944 0.000) 16.944 3.568 ( 0.000 2.696 0.000) 2.696 3.608 ( 0.000 10.344 0.000) 10.344 3.782 ( 0.000 -4.455 0.000) 4.455 4.065 ( 0.000 5.103 0.000) 5.103 4.220 ( 0.000 -1.659 0.000) 1.659 4.304 ( 0.000 -3.944 0.000) 3.944 4.550 ( 0.000 -14.316 0.000) 14.316 4.613 ( 0.000 8.182 0.000) 8.182 4.716 ( 0.000 -3.301 0.000) 3.301 5.043 ( 0.000 3.739 0.000) 3.739 5.086 ( 0.000 0.219 0.000) 0.219 5.133 ( 0.000 1.335 0.000) 1.335 5.220 ( -0.000 3.627 0.000) 3.627 5.259 ( 0.000 0.802 0.000) 0.802 5.481 ( 0.000 -1.321 0.000) 1.321 5.761 ( 0.000 6.232 0.000) 6.232 6.343 ( 0.000 -1.500 0.000) 1.500 6.353 ( 0.000 5.654 0.000) 5.654 6.555 ( 0.000 -0.354 0.000) 0.354 6.577 ( 0.000 -1.406 0.000) 1.406 6.821 ( 0.000 4.880 0.000) 4.880 7.148 ( 0.000 7.158 0.000) 7.158 7.387 ( 0.000 4.162 0.000) 4.162 7.657 ( 0.000 -14.642 0.000) 14.642 8.018 ( 0.000 -7.007 0.000) 7.007 8.028 ( 0.000 -9.261 0.000) 9.261 8.444 ( 0.000 0.144 0.000) 0.144 8.630 ( 0.000 -0.072 0.000) 0.072 8.642 ( 0.000 -1.036 0.000) 1.036 9.048 ( 0.000 -3.894 0.000) 3.894 9.715 ( 0.000 -0.808 0.000) 0.808 11.037 ( 0.000 21.364 0.000) 21.364 11.289 ( 0.000 2.983 0.000) 2.983 11.387 ( 0.000 3.863 0.000) 3.863 12.458 ( 0.000 1.441 0.000) 1.441 12.581 ( -0.000 1.243 0.000) 1.243 12.948 ( 0.000 -23.278 0.000) 23.278 15.724 ( 0.000 -2.380 0.000) 2.380 16.018 ( 0.000 0.125 0.000) 0.125 16.219 ( 0.000 2.007 0.000) 2.007 20.822 ( 0.000 3.571 0.000) 3.571 21.119 ( -0.000 -0.646 0.000) 0.646 21.132 ( 0.000 -1.236 0.000) 1.236 21.195 ( -0.000 2.383 0.000) 2.383 21.201 ( 0.000 2.520 0.000) 2.520 21.391 ( 0.000 -5.651 0.000) 5.651 22.543 ( 0.000 -6.706 0.000) 6.706 23.272 ( 0.000 5.834 0.000) 5.834 23.352 ( 0.000 0.454 0.000) 0.454 23.500 ( 0.000 -4.258 0.000) 4.258 23.604 ( 0.000 2.625 0.000) 2.625 23.635 ( 0.000 0.351 0.000) 0.351 24.721 ( 0.000 -1.482 0.000) 1.482 24.878 ( 0.000 -0.544 0.000) 0.544 25.125 ( 0.000 2.197 0.000) 2.197 25.869 ( 0.000 1.564 0.000) 1.564 26.428 ( 0.000 11.509 0.000) 11.509 26.663 ( -0.000 -9.107 0.000) 9.107 26.706 ( 0.000 -1.133 0.000) 1.133 26.730 ( 0.000 -3.312 0.000) 3.312 27.354 ( 0.000 1.681 0.000) 1.681 27.389 ( -0.000 -0.197 0.000) 0.197 27.404 ( 0.000 -0.312 0.000) 0.312 27.501 ( -0.000 0.221 0.000) 0.221 27.510 ( 0.000 -0.260 0.000) 0.260 27.607 ( 0.000 -0.271 0.000) 0.271 29.306 ( 0.000 -0.429 0.000) 0.429 29.326 ( 0.000 0.076 0.000) 0.076 29.350 ( 0.000 -0.455 0.000) 0.455 34.411 ( 0.000 -0.409 0.000) 0.409 34.456 ( 0.000 0.050 0.000) 0.050 34.457 ( -0.000 -0.066 0.000) 0.066 35.011 ( 0.000 -0.090 0.000) 0.090 35.012 ( 0.000 -0.166 0.000) 0.166 35.098 ( 0.000 0.537 0.000) 0.537 38.300 ( 0.000 1.484 0.000) 1.484 38.314 ( 0.000 0.916 0.000) 0.916 38.388 ( 0.000 -2.472 0.000) 2.472 40.249 ( 0.000 0.352 0.000) 0.352 50.204 ( 0.000 -4.179 0.000) 4.179 50.804 ( 0.000 0.015 0.000) 0.015 50.805 ( -0.000 -0.017 0.000) 0.017 50.853 ( 0.000 0.570 0.000) 0.570 50.857 ( -0.000 0.185 0.000) 0.185 51.356 ( 0.000 -3.492 0.000) 3.492 51.775 ( 0.000 6.450 0.000) 6.450 51.798 ( 0.000 0.300 0.000) 0.300 52.394 ( 0.000 3.402 0.000) 3.402 53.945 ( 0.000 10.001 0.000) 10.001 54.080 ( 0.000 -0.820 0.000) 0.820 54.178 ( 0.000 0.931 0.000) 0.931 54.194 ( 0.000 -2.105 0.000) 2.105 54.456 ( 0.000 -1.849 0.000) 1.849 54.542 ( 0.000 -7.879 0.000) 7.879 54.831 ( 0.000 9.805 0.000) 9.805 54.984 ( 0.000 -1.408 0.000) 1.408 55.381 ( -0.000 -10.632 0.000) 10.632 ======================= Grid point 44 (15/35) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.540 ( -0.000 -0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.749 ( -0.000 -0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.270 ( -0.000 -0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.416 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 7.239 ( -0.000 -0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 9.009 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 11.319 ( 0.000 0.000 0.000) 0.000 11.319 ( 0.000 0.000 0.000) 0.000 11.377 ( -0.000 -0.000 0.000) 0.000 12.574 ( -0.000 -0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 15.701 ( 0.000 0.000 0.000) 0.000 16.020 ( 0.000 0.000 0.000) 0.000 16.238 ( 0.000 0.000 0.000) 0.000 20.864 ( 0.000 0.000 0.000) 0.000 21.112 ( 0.000 0.000 0.000) 0.000 21.112 ( 0.000 0.000 0.000) 0.000 21.227 ( 0.000 0.000 0.000) 0.000 21.227 ( 0.000 0.000 0.000) 0.000 21.327 ( -0.000 -0.000 0.000) 0.000 22.477 ( 0.000 0.000 0.000) 0.000 23.357 ( 0.000 0.000 0.000) 0.000 23.357 ( 0.000 0.000 0.000) 0.000 23.431 ( -0.000 -0.000 0.000) 0.000 23.626 ( -0.000 -0.000 0.000) 0.000 23.641 ( 0.000 0.000 0.000) 0.000 24.706 ( 0.000 0.000 0.000) 0.000 24.872 ( 0.000 0.000 0.000) 0.000 25.146 ( -0.000 -0.000 0.000) 0.000 25.886 ( 0.000 0.000 0.000) 0.000 26.572 ( 0.000 0.000 0.000) 0.000 26.572 ( 0.000 0.000 0.000) 0.000 26.666 ( 0.000 0.000 0.000) 0.000 26.695 ( 0.000 0.000 0.000) 0.000 27.387 ( 0.000 0.000 0.000) 0.000 27.387 ( 0.000 0.000 0.000) 0.000 27.387 ( -0.000 -0.000 0.000) 0.000 27.503 ( 0.000 0.000 0.000) 0.000 27.503 ( 0.000 0.000 0.000) 0.000 27.606 ( 0.000 0.000 0.000) 0.000 29.302 ( 0.000 0.000 0.000) 0.000 29.327 ( 0.000 0.000 0.000) 0.000 29.346 ( 0.000 0.000 0.000) 0.000 34.407 ( 0.000 0.000 0.000) 0.000 34.456 ( 0.000 0.000 0.000) 0.000 34.456 ( 0.000 0.000 0.000) 0.000 35.010 ( 0.000 0.000 0.000) 0.000 35.010 ( 0.000 0.000 0.000) 0.000 35.103 ( 0.000 0.000 0.000) 0.000 38.323 ( 0.000 0.000 0.000) 0.000 38.323 ( 0.000 0.000 0.000) 0.000 38.357 ( 0.000 0.000 0.000) 0.000 40.253 ( 0.000 0.000 0.000) 0.000 50.164 ( 0.000 0.000 0.000) 0.000 50.804 ( 0.000 0.000 0.000) 0.000 50.804 ( 0.000 0.000 0.000) 0.000 50.858 ( 0.000 0.000 0.000) 0.000 50.858 ( 0.000 0.000 0.000) 0.000 51.323 ( 0.000 0.000 0.000) 0.000 51.796 ( 0.000 0.000 0.000) 0.000 51.843 ( 0.000 0.000 0.000) 0.000 52.425 ( 0.000 0.000 0.000) 0.000 54.072 ( -0.000 -0.000 0.000) 0.000 54.072 ( 0.000 0.000 0.000) 0.000 54.138 ( 0.000 0.000 0.000) 0.000 54.219 ( 0.000 0.000 0.000) 0.000 54.438 ( -0.000 -0.000 0.000) 0.000 54.438 ( 0.000 0.000 0.000) 0.000 54.970 ( 0.000 0.000 0.000) 0.000 54.970 ( 0.000 0.000 0.000) 0.000 55.237 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 24.418 24.418 24.418) 42.294 1.466 ( 24.418 24.418 24.418) 42.294 2.039 ( 33.841 33.841 33.841) 58.615 3.391 ( 2.234 2.234 2.234) 3.869 3.619 ( 8.061 8.061 8.061) 13.963 3.619 ( 8.061 8.061 8.061) 13.963 4.285 ( -3.820 -3.820 -3.820) 6.616 4.285 ( -3.820 -3.820 -3.820) 6.616 4.477 ( 1.092 1.092 1.092) 1.892 4.785 ( -0.417 -0.417 -0.417) 0.723 4.785 ( -0.417 -0.417 -0.417) 0.723 4.856 ( -1.686 -1.686 -1.686) 2.920 4.937 ( -2.828 -2.828 -2.828) 4.897 4.937 ( -2.828 -2.828 -2.828) 4.897 5.494 ( -3.812 -3.812 -3.812) 6.602 5.568 ( -1.348 -1.348 -1.348) 2.335 5.568 ( -1.348 -1.348 -1.348) 2.335 6.355 ( -0.207 -0.207 -0.207) 0.359 6.438 ( -4.396 -4.396 -4.396) 7.614 6.438 ( -4.396 -4.396 -4.396) 7.614 6.577 ( -2.449 -2.449 -2.449) 4.241 6.682 ( 1.424 1.424 1.424) 2.467 6.682 ( 1.424 1.424 1.424) 2.467 6.803 ( 3.780 3.780 3.780) 6.546 7.045 ( 8.944 8.944 8.944) 15.491 7.045 ( 8.944 8.944 8.944) 15.491 8.340 ( -5.001 -5.001 -5.001) 8.662 8.658 ( -3.368 -3.368 -3.368) 5.834 8.658 ( -3.368 -3.368 -3.368) 5.834 8.891 ( 3.533 3.533 3.533) 6.120 9.081 ( -5.354 -5.354 -5.354) 9.273 9.081 ( -5.354 -5.354 -5.354) 9.273 9.976 ( -3.084 -3.084 -3.084) 5.342 10.250 ( 6.762 6.762 6.762) 11.712 10.327 ( 9.097 9.097 9.097) 15.757 10.327 ( 9.097 9.097 9.097) 15.757 13.268 ( -6.194 -6.194 -6.194) 10.729 13.268 ( -6.194 -6.194 -6.194) 10.729 13.580 ( -5.766 -5.766 -5.766) 9.988 15.896 ( -2.299 -2.299 -2.299) 3.983 16.014 ( 1.534 1.534 1.534) 2.657 16.014 ( 1.534 1.534 1.534) 2.657 20.679 ( 0.498 0.498 0.498) 0.862 20.761 ( 3.159 3.159 3.159) 5.471 20.761 ( 3.159 3.159 3.159) 5.471 21.529 ( -2.939 -2.939 -2.939) 5.090 21.529 ( -2.939 -2.939 -2.939) 5.090 21.592 ( -1.089 -1.089 -1.089) 1.887 23.107 ( -4.005 -4.005 -4.005) 6.936 23.107 ( -4.005 -4.005 -4.005) 6.936 23.341 ( 0.172 0.172 0.172) 0.298 23.451 ( 4.118 4.118 4.118) 7.133 23.484 ( 1.739 1.739 1.739) 3.012 23.484 ( 1.739 1.739 1.739) 3.012 24.835 ( -2.096 -2.096 -2.096) 3.630 24.930 ( 1.228 1.228 1.228) 2.126 24.930 ( 1.228 1.228 1.228) 2.126 25.865 ( 2.964 2.964 2.964) 5.133 25.865 ( 2.964 2.964 2.964) 5.133 26.920 ( -2.285 -2.285 -2.285) 3.959 26.920 ( -2.285 -2.285 -2.285) 3.959 26.948 ( -3.457 -3.457 -3.457) 5.988 27.263 ( 0.413 0.413 0.413) 0.716 27.316 ( 1.556 1.556 1.556) 2.695 27.316 ( 1.556 1.556 1.556) 2.695 27.521 ( 0.117 0.117 0.117) 0.202 27.521 ( 0.117 0.117 0.117) 0.202 27.658 ( -0.648 -0.648 -0.648) 1.123 29.329 ( -0.144 -0.144 -0.144) 0.250 29.329 ( -0.144 -0.144 -0.144) 0.250 29.389 ( -0.561 -0.561 -0.561) 0.972 34.437 ( -0.194 -0.194 -0.194) 0.336 34.448 ( 0.134 0.134 0.134) 0.233 34.448 ( 0.134 0.134 0.134) 0.233 35.035 ( -0.255 -0.255 -0.255) 0.441 35.035 ( -0.255 -0.255 -0.255) 0.441 35.063 ( 0.202 0.202 0.202) 0.350 38.247 ( 0.491 0.491 0.491) 0.850 38.247 ( 0.491 0.491 0.491) 0.850 38.525 ( -1.256 -1.256 -1.256) 2.176 40.210 ( 0.471 0.471 0.471) 0.815 50.600 ( -3.150 -3.150 -3.150) 5.455 50.701 ( -1.864 -1.864 -1.864) 3.228 50.701 ( -1.864 -1.864 -1.864) 3.228 50.908 ( 2.159 2.159 2.159) 3.739 50.908 ( 2.159 2.159 2.159) 3.739 51.341 ( 2.988 2.988 2.988) 5.176 51.722 ( -2.573 -2.573 -2.573) 4.456 51.722 ( -2.573 -2.573 -2.573) 4.456 52.500 ( 1.440 1.440 1.440) 2.494 53.616 ( 3.280 3.280 3.280) 5.681 53.616 ( 3.280 3.280 3.280) 5.681 53.740 ( 3.372 3.372 3.372) 5.841 54.456 ( 2.165 2.165 2.165) 3.750 54.456 ( 2.165 2.165 2.165) 3.750 54.513 ( -1.781 -1.781 -1.781) 3.085 54.995 ( -2.765 -2.765 -2.765) 4.789 54.995 ( -2.765 -2.765 -2.765) 4.789 56.015 ( -4.340 -4.340 -4.340) 7.517 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 27.511 17.776 17.776) 37.267 2.033 ( 30.009 18.815 18.815) 40.107 2.842 ( 46.204 18.053 18.053) 52.789 3.455 ( 2.909 0.592 0.592) 3.027 3.704 ( 0.931 5.501 5.501) 7.835 3.781 ( 4.397 3.989 3.989) 7.152 4.141 ( -5.745 2.979 2.979) 7.124 4.323 ( 1.934 -3.824 -3.824) 5.743 4.507 ( 4.023 2.244 2.244) 5.124 4.651 ( -5.973 3.016 3.016) 7.339 4.813 ( -3.257 0.079 0.079) 3.259 4.823 ( 1.997 0.854 0.854) 2.334 4.924 ( 3.290 -1.441 -1.441) 3.870 4.946 ( 0.890 -4.870 -4.870) 6.944 5.404 ( -5.438 -1.854 -1.854) 6.037 5.488 ( -5.996 0.274 0.274) 6.008 5.521 ( -4.601 0.255 0.255) 4.615 6.221 ( -11.450 -0.816 -0.816) 11.508 6.371 ( -4.646 -4.029 -4.029) 7.352 6.396 ( -1.255 -3.996 -3.996) 5.789 6.541 ( -1.022 -2.380 -2.380) 3.518 6.661 ( -4.085 3.766 3.766) 6.712 6.742 ( 4.645 -2.619 -2.619) 5.941 6.890 ( 4.987 3.899 3.899) 7.435 7.119 ( 1.879 11.600 11.600) 16.512 7.303 ( 14.958 5.632 5.632) 16.947 8.302 ( 1.443 -8.210 -8.210) 11.699 8.567 ( -5.665 -3.989 -3.989) 7.995 8.607 ( -2.173 -4.056 -4.056) 6.134 8.877 ( -6.142 0.254 0.254) 6.153 8.909 ( -11.016 -2.616 -2.616) 11.621 9.069 ( 4.137 -4.090 -4.090) 7.111 9.899 ( -4.751 -2.435 -2.435) 5.868 10.327 ( 2.891 10.650 10.650) 15.336 10.589 ( 18.457 5.417 5.417) 19.984 10.629 ( 19.071 6.736 6.736) 21.318 13.009 ( -16.805 -3.237 -3.237) 17.418 13.067 ( -16.720 -1.688 -1.688) 16.889 13.559 ( 2.241 -11.390 -11.390) 16.264 15.856 ( -1.743 -3.326 -3.326) 5.016 16.025 ( 0.635 1.857 1.857) 2.702 16.060 ( 2.160 1.779 1.779) 3.316 20.695 ( 1.083 0.518 0.518) 1.307 20.842 ( 5.343 2.532 2.532) 6.432 20.850 ( 5.968 2.716 2.716) 7.097 21.424 ( -6.919 -2.021 -2.021) 7.486 21.452 ( -5.849 -1.369 -1.369) 6.161 21.583 ( 0.038 -2.398 -2.398) 3.391 22.996 ( -5.190 -3.975 -3.975) 7.651 23.068 ( -1.886 -3.103 -3.103) 4.777 23.342 ( -0.069 0.333 0.333) 0.476 23.470 ( 0.007 4.760 4.760) 6.732 23.526 ( 2.168 -0.342 -0.342) 2.221 23.564 ( 4.479 1.870 1.870) 5.202 24.798 ( -1.663 -3.203 -3.203) 4.825 24.936 ( 0.399 1.761 1.761) 2.523 24.970 ( 1.879 1.649 1.649) 2.995 25.869 ( 0.221 4.065 4.065) 5.753 25.941 ( 2.249 5.392 5.392) 7.951 26.837 ( -3.633 -1.506 -1.506) 4.211 26.842 ( -4.156 -1.012 -1.012) 4.395 26.980 ( 2.603 -7.945 -7.945) 11.534 27.282 ( 1.520 -0.042 -0.042) 1.522 27.338 ( 1.748 1.274 1.274) 2.510 27.364 ( 2.152 0.571 0.571) 2.298 27.502 ( -1.210 0.846 0.846) 1.702 27.523 ( -0.733 0.729 0.729) 1.265 27.645 ( -0.614 -0.948 -0.948) 1.475 29.324 ( -0.266 -0.144 -0.144) 0.335 29.326 ( -0.158 -0.137 -0.137) 0.250 29.383 ( -0.084 -0.853 -0.853) 1.209 34.434 ( -0.127 -0.302 -0.302) 0.446 34.449 ( 0.050 0.053 0.053) 0.091 34.453 ( 0.196 0.033 0.033) 0.202 35.027 ( -0.485 -0.123 -0.123) 0.516 35.031 ( -0.242 -0.089 -0.089) 0.273 35.067 ( 0.190 0.264 0.264) 0.418 38.253 ( 0.390 0.583 0.583) 0.912 38.260 ( 0.661 0.682 0.682) 1.169 38.499 ( -1.317 -1.525 -1.525) 2.526 40.221 ( 0.633 0.449 0.449) 0.897 50.532 ( -3.495 -3.902 -3.902) 6.532 50.653 ( -1.988 -4.663 -4.663) 6.887 50.696 ( -0.026 -4.410 -4.410) 6.237 50.923 ( 0.703 5.269 5.269) 7.485 50.971 ( 2.938 5.069 5.069) 7.748 51.382 ( 1.553 5.063 5.063) 7.326 51.649 ( -2.810 -3.997 -3.997) 6.313 51.721 ( -0.038 -3.836 -3.836) 5.425 52.427 ( -7.201 8.240 8.240) 13.698 53.639 ( 0.590 4.707 4.707) 6.682 53.774 ( 10.716 0.057 0.057) 10.717 53.854 ( 8.398 1.785 1.785) 8.769 54.459 ( 0.273 3.087 3.087) 4.374 54.460 ( -3.804 -1.555 -1.555) 4.394 54.598 ( 9.726 -1.834 -1.834) 10.066 54.863 ( -8.712 -1.510 -1.510) 8.970 54.985 ( -0.159 -3.755 -3.755) 5.312 55.899 ( -7.580 -4.507 -4.507) 9.904 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 24.844 11.252 11.252) 29.503 2.574 ( 25.723 15.342 15.342) 33.652 3.419 ( -7.753 1.198 1.198) 7.936 3.528 ( 3.417 5.294 5.294) 8.230 3.740 ( 22.158 9.075 9.075) 25.606 3.809 ( 0.874 0.607 0.607) 1.225 4.047 ( -4.402 7.901 7.901) 12.009 4.274 ( -3.814 -1.386 -1.386) 4.289 4.660 ( 0.615 -3.675 -3.675) 5.233 4.672 ( 11.467 0.648 0.648) 11.503 4.822 ( 7.166 4.025 4.025) 9.151 4.864 ( 2.508 2.374 2.374) 4.190 4.961 ( 0.544 -4.337 -4.337) 6.158 5.008 ( 5.629 0.512 0.512) 5.675 5.295 ( -6.189 -0.229 -0.229) 6.197 5.344 ( -8.879 1.334 1.334) 9.078 5.412 ( -4.936 1.711 1.711) 5.497 5.938 ( -18.986 2.237 2.237) 19.248 6.289 ( -3.349 -2.183 -2.183) 4.555 6.342 ( -3.367 -2.020 -2.020) 4.416 6.524 ( -0.903 -2.907 -2.907) 4.210 6.573 ( -3.739 2.613 2.613) 5.257 6.834 ( 4.259 -3.696 -3.696) 6.742 6.968 ( 2.864 3.352 3.352) 5.538 7.153 ( 1.909 10.300 10.300) 14.691 7.591 ( 14.384 0.805 0.805) 14.429 8.372 ( 4.909 -7.405 -7.405) 11.565 8.444 ( -7.382 -4.772 -4.772) 10.002 8.578 ( -0.861 -5.052 -5.052) 7.196 8.703 ( -9.075 0.698 0.698) 9.129 8.735 ( -7.523 -2.784 -2.784) 8.491 9.163 ( 4.523 -3.423 -3.423) 6.626 9.811 ( -3.954 -1.305 -1.305) 4.363 10.374 ( 1.846 11.246 11.246) 16.011 10.954 ( 17.862 3.645 3.645) 18.591 11.000 ( 18.062 5.529 5.529) 19.681 12.674 ( -16.705 -1.803 -1.803) 16.898 12.724 ( -17.114 0.276 0.276) 17.118 13.606 ( 2.078 -12.244 -12.244) 17.440 15.831 ( -0.905 -4.074 -4.074) 5.832 16.036 ( 0.430 1.665 1.665) 2.393 16.093 ( 1.195 2.310 2.310) 3.479 20.714 ( 0.863 0.840 0.840) 1.468 20.961 ( 7.177 1.214 1.214) 7.379 20.981 ( 7.588 1.988 1.988) 8.092 21.276 ( -8.385 -1.243 -1.243) 8.567 21.320 ( -7.703 0.479 0.479) 7.732 21.586 ( 0.170 -3.220 -3.220) 4.556 22.919 ( -2.817 -4.887 -4.887) 7.463 23.040 ( -0.974 -1.706 -1.706) 2.601 23.340 ( -0.138 0.336 0.336) 0.494 23.469 ( -0.059 4.809 4.809) 6.801 23.559 ( 1.245 -1.616 -1.616) 2.602 23.630 ( 2.369 2.395 2.395) 4.134 24.774 ( -0.901 -4.036 -4.036) 5.779 24.944 ( 0.320 1.806 1.806) 2.574 24.998 ( 1.090 2.285 2.285) 3.410 25.872 ( 0.093 3.743 3.743) 5.294 25.962 ( 0.339 6.978 6.978) 9.874 26.776 ( -2.560 -0.593 -0.593) 2.694 26.792 ( -1.313 -1.256 -1.256) 2.209 27.022 ( 1.675 -9.338 -9.338) 13.312 27.315 ( 1.682 -0.432 -0.432) 1.790 27.377 ( 2.162 0.645 0.645) 2.347 27.392 ( 0.659 0.032 0.032) 0.660 27.480 ( -0.942 1.449 1.449) 2.255 27.498 ( -1.654 1.250 1.250) 2.421 27.636 ( -0.304 -0.979 -0.979) 1.417 29.320 ( -0.178 -0.167 -0.167) 0.296 29.324 ( -0.099 -0.057 -0.057) 0.127 29.384 ( 0.051 -1.017 -1.017) 1.439 34.432 ( -0.053 -0.400 -0.400) 0.568 34.450 ( 0.040 -0.070 -0.070) 0.107 34.456 ( 0.098 -0.025 -0.025) 0.104 35.019 ( -0.348 -0.089 -0.089) 0.370 35.027 ( -0.168 0.119 0.119) 0.238 35.070 ( 0.121 0.341 0.341) 0.497 38.260 ( 0.272 0.567 0.567) 0.847 38.270 ( 0.411 0.925 0.925) 1.372 38.478 ( -0.846 -1.702 -1.702) 2.551 40.232 ( 0.434 0.419 0.419) 0.734 50.478 ( -2.030 -4.791 -4.791) 7.074 50.624 ( -1.064 -6.409 -6.409) 9.126 50.696 ( 0.077 -5.060 -5.060) 7.157 50.934 ( 0.466 6.321 6.321) 8.951 51.014 ( 1.547 7.382 7.382) 10.554 51.410 ( 1.469 6.188 6.188) 8.874 51.602 ( -2.256 -4.922 -4.922) 7.317 51.721 ( -0.028 -3.827 -3.827) 5.413 52.296 ( -5.444 10.741 10.741) 16.136 53.644 ( 0.085 4.881 4.881) 6.904 53.980 ( 10.174 -0.458 -0.458) 10.195 54.032 ( 9.325 0.729 0.729) 9.381 54.369 ( -5.668 -1.337 -1.337) 5.975 54.469 ( 0.980 2.680 2.680) 3.915 54.680 ( -10.007 -0.978 -0.978) 10.102 54.770 ( 6.740 -4.127 -4.127) 8.916 55.005 ( 2.666 -2.950 -2.950) 4.951 55.746 ( -7.672 -4.775 -4.775) 10.221 ======================= Grid point 94 (19/35) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( -0.000 7.743 7.743) 10.950 2.885 ( 0.000 12.994 12.994) 18.376 3.276 ( 0.000 3.520 3.520) 4.978 3.411 ( 0.000 7.751 7.751) 10.962 3.821 ( 0.000 -0.535 -0.535) 0.756 4.002 ( 0.000 9.224 9.224) 13.045 4.015 ( -0.000 5.842 5.842) 8.262 4.321 ( 0.000 -1.864 -1.864) 2.636 4.619 ( 0.000 -7.594 -7.594) 10.740 4.797 ( 0.000 -1.689 -1.689) 2.389 4.930 ( 0.000 3.560 3.560) 5.035 4.949 ( 0.000 2.605 2.605) 3.685 4.960 ( 0.000 -4.782 -4.782) 6.763 5.075 ( 0.000 1.039 1.039) 1.469 5.208 ( 0.000 2.008 2.008) 2.840 5.217 ( 0.000 2.953 2.953) 4.176 5.440 ( 0.000 7.414 7.414) 10.485 5.620 ( 0.000 1.875 1.875) 2.652 6.256 ( 0.000 -1.377 -1.377) 1.948 6.308 ( 0.000 -0.642 -0.642) 0.907 6.513 ( 0.000 -3.255 -3.255) 4.603 6.537 ( 0.000 0.876 0.876) 1.239 6.878 ( 0.000 -3.375 -3.375) 4.772 6.995 ( 0.000 3.031 3.031) 4.286 7.175 ( 0.000 9.788 9.788) 13.842 7.761 ( 0.000 -3.427 -3.427) 4.846 8.340 ( 0.000 -2.824 -2.824) 3.994 8.437 ( 0.000 -4.714 -4.714) 6.667 8.574 ( 0.000 -10.683 -10.683) 15.109 8.614 ( 0.000 1.618 1.618) 2.288 8.642 ( 0.000 0.049 0.049) 0.069 9.210 ( 0.000 -4.259 -4.259) 6.023 9.770 ( 0.000 -0.506 -0.506) 0.716 10.392 ( 0.000 11.402 11.402) 16.125 11.154 ( 0.000 2.837 2.837) 4.012 11.202 ( 0.000 4.852 4.852) 6.862 12.485 ( 0.000 -1.016 -1.016) 1.437 12.532 ( 0.000 1.012 1.012) 1.431 13.627 ( 0.000 -12.297 -12.297) 17.390 15.823 ( 0.000 -4.339 -4.339) 6.136 16.040 ( 0.000 1.589 1.589) 2.248 16.104 ( 0.000 2.493 2.493) 3.526 20.723 ( 0.000 1.032 1.032) 1.459 21.094 ( 0.000 -0.469 -0.469) 0.663 21.097 ( 0.000 0.583 0.583) 0.824 21.131 ( -0.000 0.158 0.158) 0.223 21.202 ( 0.000 2.262 2.262) 3.199 21.588 ( 0.000 -3.490 -3.490) 4.935 22.892 ( 0.000 -5.234 -5.234) 7.402 23.031 ( 0.000 -1.195 -1.195) 1.690 23.339 ( 0.000 0.298 0.298) 0.422 23.469 ( 0.000 4.870 4.870) 6.888 23.571 ( 0.000 -2.032 -2.032) 2.874 23.652 ( 0.000 2.546 2.546) 3.601 24.765 ( 0.000 -4.345 -4.345) 6.144 24.947 ( 0.000 1.825 1.825) 2.581 25.009 ( 0.000 2.510 2.510) 3.550 25.873 ( 0.000 3.593 3.593) 5.082 25.964 ( 0.000 7.156 7.156) 10.120 26.751 ( 0.000 -0.435 -0.435) 0.615 26.781 ( 0.000 -0.917 -0.917) 1.297 27.039 ( 0.000 -9.727 -9.727) 13.756 27.334 ( 0.000 -0.715 -0.715) 1.011 27.395 ( 0.000 -0.171 -0.171) 0.242 27.404 ( 0.000 0.194 0.194) 0.274 27.471 ( 0.000 1.831 1.831) 2.589 27.476 ( 0.000 1.572 1.572) 2.224 27.633 ( 0.000 -0.917 -0.917) 1.297 29.318 ( 0.000 -0.176 -0.176) 0.248 29.323 ( 0.000 -0.019 -0.019) 0.026 29.384 ( 0.000 -1.057 -1.057) 1.495 34.431 ( 0.000 -0.438 -0.438) 0.620 34.450 ( 0.000 -0.120 -0.120) 0.169 34.456 ( 0.000 -0.052 -0.052) 0.074 35.015 ( 0.000 -0.081 -0.081) 0.115 35.025 ( 0.000 0.205 0.205) 0.290 35.071 ( 0.000 0.373 0.373) 0.528 38.263 ( 0.000 0.561 0.561) 0.793 38.274 ( 0.000 1.017 1.017) 1.438 38.470 ( 0.000 -1.759 -1.759) 2.488 40.236 ( 0.000 0.405 0.405) 0.572 50.459 ( 0.000 -5.108 -5.108) 7.224 50.614 ( 0.000 -6.942 -6.942) 9.818 50.697 ( 0.000 -5.247 -5.247) 7.421 50.939 ( 0.000 6.618 6.618) 9.359 51.029 ( 0.000 8.190 8.190) 11.582 51.429 ( 0.000 6.915 6.915) 9.779 51.575 ( 0.000 -5.396 -5.396) 7.631 51.720 ( 0.000 -3.824 -3.824) 5.408 52.243 ( 0.000 11.139 11.139) 15.753 53.645 ( 0.000 4.905 4.905) 6.937 54.108 ( 0.000 -0.375 -0.375) 0.530 54.143 ( 0.000 0.456 0.456) 0.645 54.285 ( 0.000 -1.354 -1.354) 1.914 54.516 ( -0.000 3.423 3.423) 4.841 54.526 ( 0.000 -1.769 -1.769) 2.501 54.828 ( 0.000 -5.076 -5.076) 7.179 55.051 ( 0.000 -2.265 -2.265) 3.203 55.659 ( 0.000 -5.009 -5.009) 7.084 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 22.074 22.074 15.304) 34.767 2.479 ( 25.209 25.209 8.278) 36.600 3.307 ( 28.662 28.662 15.955) 43.562 3.498 ( 2.775 2.775 -0.185) 3.928 3.755 ( 0.133 0.133 3.353) 3.358 3.818 ( -0.707 -0.707 -2.729) 2.907 4.246 ( -2.292 -2.292 3.710) 4.927 4.287 ( 8.331 8.331 3.154) 12.197 4.560 ( 3.312 3.312 -0.580) 4.720 4.694 ( -0.906 -0.906 2.481) 2.792 4.726 ( -2.734 -2.734 2.075) 4.387 4.871 ( 0.064 0.064 -2.743) 2.745 4.900 ( 1.364 1.364 2.900) 3.483 4.936 ( 3.978 3.978 -0.689) 5.668 5.351 ( -3.439 -3.439 2.165) 5.323 5.461 ( -3.055 -3.055 1.735) 4.656 5.498 ( -3.388 -3.388 -0.999) 4.894 6.197 ( -6.536 -6.536 1.066) 9.304 6.216 ( -3.384 -3.384 0.124) 4.787 6.381 ( -1.749 -1.749 -8.227) 8.591 6.504 ( -1.179 -1.179 -6.745) 6.948 6.678 ( -1.157 -1.157 2.595) 3.067 6.730 ( 0.197 0.197 -0.673) 0.728 6.973 ( 4.851 4.851 3.792) 7.839 7.345 ( 7.280 7.280 7.652) 12.828 7.406 ( 7.544 7.544 5.289) 11.908 8.165 ( -4.130 -4.130 -8.572) 10.373 8.486 ( -5.035 -5.035 -4.970) 8.684 8.503 ( -5.757 -5.757 -5.035) 9.572 8.805 ( -5.738 -5.738 0.637) 8.140 8.831 ( -7.044 -7.044 -1.981) 10.157 9.049 ( 2.075 2.075 -1.348) 3.229 9.841 ( -3.358 -3.358 -0.922) 4.838 10.563 ( 10.132 10.132 7.433) 16.142 10.716 ( 11.941 11.941 8.939) 19.108 10.855 ( 15.097 15.097 3.009) 21.561 12.837 ( -12.377 -12.377 1.513) 17.569 13.032 ( -7.658 -7.658 -7.230) 13.021 13.336 ( -7.922 -7.922 -8.255) 13.916 15.796 ( -2.796 -2.796 -3.655) 5.385 16.044 ( 0.570 0.570 3.487) 3.579 16.109 ( 2.660 2.660 0.055) 3.762 20.713 ( 1.390 1.390 -0.030) 1.967 20.908 ( 4.129 4.129 2.077) 6.198 20.920 ( 4.764 4.764 1.977) 7.022 21.363 ( -4.475 -4.475 -1.344) 6.470 21.403 ( -3.852 -3.852 -2.734) 6.096 21.537 ( -2.034 -2.034 0.112) 2.879 22.876 ( -6.756 -6.756 1.092) 9.616 23.055 ( 0.498 0.498 -7.504) 7.537 23.348 ( 0.197 0.197 0.365) 0.459 23.507 ( -0.190 -0.190 0.540) 0.603 23.544 ( 1.461 1.461 -1.102) 2.342 23.622 ( 3.919 3.919 5.795) 8.019 24.741 ( -2.670 -2.670 -4.344) 5.756 24.952 ( 0.422 0.422 4.131) 4.174 25.017 ( 2.642 2.642 0.402) 3.758 25.900 ( 0.654 0.654 8.391) 8.442 26.089 ( 7.078 7.078 -0.377) 10.017 26.777 ( -3.287 -3.287 -1.616) 4.921 26.833 ( -3.830 -3.830 -4.274) 6.900 26.847 ( -2.123 -2.123 -2.472) 3.888 27.292 ( 0.993 0.993 -0.049) 1.405 27.355 ( 1.093 1.093 1.649) 2.261 27.391 ( 1.297 1.297 -1.204) 2.194 27.501 ( -0.388 -0.388 2.089) 2.160 27.536 ( 0.084 0.084 -0.350) 0.369 27.625 ( -0.973 -0.973 -1.108) 1.767 29.321 ( -0.292 -0.292 -0.222) 0.469 29.322 ( -0.137 -0.137 -0.308) 0.364 29.371 ( -0.432 -0.432 -0.218) 0.648 34.427 ( -0.311 -0.311 -0.172) 0.472 34.449 ( -0.017 -0.017 -0.106) 0.108 34.454 ( 0.045 0.045 -0.311) 0.317 35.024 ( -0.230 -0.230 0.255) 0.414 35.028 ( -0.178 -0.178 0.224) 0.337 35.073 ( 0.362 0.362 -0.092) 0.520 38.264 ( 0.587 0.587 0.761) 1.126 38.277 ( 0.922 0.922 0.249) 1.328 38.467 ( -1.735 -1.735 -1.201) 2.732 40.232 ( 0.597 0.597 0.477) 0.970 50.430 ( -5.517 -5.517 -0.642) 7.828 50.602 ( -1.860 -1.860 -8.451) 8.851 50.635 ( -1.884 -1.884 -9.509) 9.876 51.004 ( 3.008 3.008 10.432) 11.266 51.050 ( 3.571 3.571 9.487) 10.747 51.486 ( 5.117 5.117 2.455) 7.641 51.546 ( -4.888 -4.888 -0.013) 6.913 51.695 ( -0.409 -0.409 -8.380) 8.400 52.510 ( 0.147 0.147 10.107) 10.110 53.770 ( 4.922 4.922 1.606) 7.144 53.783 ( 4.617 4.617 2.642) 7.044 53.924 ( 5.699 5.699 0.710) 8.090 54.414 ( -3.413 -3.413 -1.286) 4.995 54.547 ( 3.209 3.209 -0.265) 4.546 54.575 ( 1.979 1.979 -0.362) 2.822 54.802 ( -5.706 -5.706 -0.327) 8.076 54.919 ( -1.671 -1.671 -4.306) 4.912 55.779 ( -7.878 -7.878 -4.597) 12.053 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 20.072 17.769 8.410) 28.095 2.928 ( 20.956 20.230 7.125) 29.987 3.495 ( -4.265 5.939 -0.241) 7.316 3.645 ( -3.690 5.975 4.819) 8.517 3.793 ( 2.671 -1.207 -1.787) 3.433 3.900 ( 18.464 7.265 9.057) 21.811 4.187 ( -1.383 0.078 6.159) 6.313 4.352 ( -2.153 13.706 0.357) 13.878 4.584 ( -6.974 -2.508 -1.481) 7.558 4.674 ( 7.121 -1.926 -2.267) 7.717 4.786 ( 3.278 -8.680 -0.372) 9.286 4.915 ( 5.962 3.856 -0.270) 7.106 4.954 ( 3.922 4.392 5.702) 8.197 5.051 ( 7.290 3.464 1.725) 8.253 5.280 ( -3.942 -0.635 4.538) 6.044 5.377 ( -6.434 0.912 1.607) 6.694 5.424 ( -0.405 -0.068 3.297) 3.323 5.977 ( -15.302 0.353 2.961) 15.590 6.226 ( 1.651 -1.346 -0.347) 2.158 6.334 ( -2.387 -0.799 -6.232) 6.722 6.482 ( -1.416 -0.693 -6.562) 6.748 6.621 ( -4.345 1.081 1.277) 4.656 6.761 ( 3.047 -3.518 -2.490) 5.278 7.046 ( 2.173 5.231 2.932) 6.378 7.363 ( -0.551 10.746 8.297) 13.587 7.609 ( 9.809 0.226 -0.002) 9.812 8.159 ( 2.265 -13.567 -7.521) 15.677 8.357 ( -7.170 -6.719 -5.127) 11.083 8.427 ( -3.021 -6.467 -5.551) 9.042 8.694 ( -5.382 -1.334 1.016) 5.637 8.706 ( -4.644 -1.408 0.521) 4.880 9.093 ( 1.828 -3.584 -2.538) 4.757 9.784 ( -2.288 -1.333 1.081) 2.860 10.666 ( 2.777 18.428 7.821) 20.210 11.035 ( 17.294 4.736 4.683) 18.532 11.150 ( 14.379 9.628 3.169) 17.593 12.591 ( -11.979 -5.971 0.831) 13.410 12.755 ( -16.962 1.765 -3.288) 17.368 13.298 ( 0.834 -19.011 -8.514) 20.847 15.755 ( -1.523 -3.678 -3.981) 5.629 16.052 ( 0.294 0.405 3.429) 3.465 16.150 ( 1.536 3.083 0.069) 3.445 20.741 ( 1.368 2.024 -0.094) 2.444 20.994 ( 4.849 1.901 -0.116) 5.210 21.024 ( 5.724 2.330 0.582) 6.208 21.258 ( -6.153 -0.536 -0.658) 6.211 21.315 ( -5.057 -1.099 0.648) 5.216 21.511 ( -0.811 -4.250 -0.300) 4.337 22.771 ( -4.005 -8.677 1.644) 9.698 23.069 ( 0.740 3.283 -7.666) 8.372 23.349 ( -0.125 0.518 0.409) 0.672 23.502 ( -0.188 -1.958 -0.567) 2.047 23.561 ( 0.482 2.126 -1.684) 2.754 23.686 ( 2.404 3.279 6.828) 7.947 24.701 ( -1.492 -3.425 -5.291) 6.477 24.959 ( 0.252 0.278 4.805) 4.819 25.058 ( 1.594 3.320 0.614) 3.734 25.909 ( 0.338 1.202 7.706) 7.806 26.169 ( 1.610 12.244 0.218) 12.351 26.741 ( -0.485 -3.533 -1.442) 3.847 26.765 ( -1.883 -2.386 -1.962) 3.618 26.834 ( -0.788 -7.977 -4.487) 9.186 27.316 ( 1.304 0.583 -0.047) 1.429 27.380 ( 1.330 0.422 0.892) 1.656 27.403 ( 0.109 0.222 -1.040) 1.069 27.496 ( -0.089 0.597 1.685) 1.790 27.523 ( -1.260 0.805 -0.085) 1.498 27.613 ( -0.266 -1.244 -1.093) 1.677 29.315 ( -0.236 -0.330 -0.193) 0.449 29.321 ( -0.027 -0.178 -0.363) 0.405 29.366 ( -0.093 -0.669 -0.050) 0.678 34.423 ( -0.183 -0.517 -0.121) 0.562 34.449 ( -0.003 -0.039 -0.387) 0.389 34.454 ( -0.008 -0.124 -0.418) 0.436 35.018 ( -0.274 0.058 0.342) 0.442 35.026 ( -0.041 -0.201 0.591) 0.625 35.079 ( 0.243 0.579 -0.225) 0.667 38.274 ( 0.419 0.919 0.555) 1.152 38.291 ( 0.574 1.145 0.449) 1.358 38.439 ( -1.105 -2.238 -1.135) 2.742 40.242 ( 0.405 0.561 0.482) 0.843 50.347 ( -3.046 -7.135 -0.336) 7.765 50.570 ( -1.309 -0.958 -11.426) 11.540 50.617 ( -0.368 -3.309 -9.774) 10.326 51.042 ( 1.171 4.786 11.856) 12.839 51.104 ( 1.994 2.714 13.343) 13.761 51.473 ( -2.379 -5.398 -0.376) 5.911 51.572 ( 3.223 7.888 1.234) 8.610 51.689 ( -0.274 -0.487 -8.631) 8.649 52.471 ( -2.895 6.681 11.959) 14.001 53.778 ( 0.011 8.877 2.882) 9.333 53.969 ( 9.923 -0.630 0.466) 9.954 54.059 ( 7.730 2.217 0.281) 8.047 54.329 ( -5.426 -2.852 -0.893) 6.195 54.528 ( -2.453 2.179 -0.803) 3.378 54.660 ( -2.562 -4.385 -1.622) 5.332 54.686 ( 0.260 0.114 -1.437) 1.465 54.943 ( 3.876 -2.926 -2.688) 5.551 55.619 ( -8.139 -8.376 -4.742) 12.605 ======================= Grid point 103 (22/35) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( -0.000 15.133 3.364) 15.503 3.178 ( 0.000 16.621 7.461) 18.219 3.404 ( 0.000 8.989 1.557) 9.123 3.552 ( 0.000 6.621 6.734) 9.444 3.810 ( 0.000 -0.428 -2.178) 2.220 4.061 ( -0.000 3.966 11.209) 11.890 4.276 ( 0.000 -0.933 0.004) 0.933 4.321 ( 0.000 13.478 0.636) 13.493 4.460 ( 0.000 -6.288 -2.367) 6.719 4.746 ( 0.000 -4.095 -1.548) 4.378 4.813 ( 0.000 -9.448 -1.756) 9.610 5.005 ( 0.000 3.656 3.255) 4.895 5.025 ( 0.000 4.099 -0.422) 4.120 5.103 ( 0.000 2.445 0.519) 2.500 5.233 ( 0.000 1.557 5.510) 5.726 5.290 ( 0.000 3.724 5.234) 6.424 5.574 ( 0.000 4.550 9.446) 10.485 5.669 ( 0.000 3.180 1.375) 3.465 6.249 ( 0.000 2.348 -1.533) 2.805 6.311 ( 0.000 -0.014 -4.364) 4.364 6.463 ( 0.000 -0.911 -6.158) 6.225 6.569 ( 0.000 1.506 0.463) 1.575 6.801 ( 0.000 -4.412 -3.851) 5.856 7.061 ( 0.000 4.421 2.788) 5.227 7.361 ( 0.000 8.319 9.507) 12.633 7.714 ( 0.000 -1.484 -4.501) 4.739 8.202 ( 0.000 -14.294 -5.076) 15.169 8.261 ( 0.000 -14.250 -5.470) 15.264 8.395 ( 0.000 -1.441 -5.209) 5.405 8.639 ( 0.000 0.762 1.508) 1.690 8.661 ( 0.000 0.535 0.923) 1.067 9.110 ( 0.000 -5.810 -3.571) 6.820 9.762 ( 0.000 -0.241 2.122) 2.135 10.692 ( 0.000 19.274 8.005) 20.871 11.229 ( 0.000 4.544 1.867) 4.913 11.311 ( 0.000 6.155 3.769) 7.217 12.462 ( 0.000 -1.258 -0.659) 1.420 12.554 ( 0.000 1.274 0.261) 1.301 13.310 ( 0.000 -20.196 -8.740) 22.006 15.740 ( 0.000 -4.015 -4.103) 5.740 16.055 ( 0.000 0.319 3.360) 3.375 16.164 ( 0.000 3.249 0.118) 3.251 20.756 ( 0.000 2.461 0.072) 2.462 21.065 ( 0.000 -1.770 -4.421) 4.762 21.099 ( 0.000 -0.749 -1.998) 2.134 21.172 ( -0.000 3.339 2.876) 4.407 21.246 ( 0.000 2.354 4.463) 5.045 21.503 ( 0.000 -5.031 -0.951) 5.121 22.732 ( 0.000 -9.509 1.754) 9.669 23.077 ( 0.000 4.551 -7.641) 8.893 23.347 ( 0.000 0.534 0.432) 0.686 23.501 ( 0.000 -2.696 -0.875) 2.834 23.565 ( 0.000 2.228 -1.767) 2.843 23.709 ( 0.000 3.180 7.004) 7.692 24.686 ( 0.000 -3.706 -5.658) 6.763 24.961 ( 0.000 0.203 5.038) 5.042 25.074 ( 0.000 3.588 0.708) 3.658 25.912 ( 0.000 1.481 7.237) 7.387 26.178 ( 0.000 13.163 0.678) 13.181 26.733 ( 0.000 -1.385 -0.013) 1.385 26.760 ( 0.000 -1.457 -1.325) 1.969 26.822 ( 0.000 -11.905 -6.391) 13.512 27.331 ( 0.000 0.495 -0.104) 0.506 27.391 ( 0.000 -0.226 -0.227) 0.321 27.406 ( 0.000 0.029 0.128) 0.131 27.497 ( 0.000 0.690 0.541) 0.877 27.505 ( 0.000 1.339 0.742) 1.530 27.611 ( 0.000 -1.221 -1.017) 1.589 29.313 ( 0.000 -0.373 -0.169) 0.410 29.321 ( 0.000 -0.165 -0.364) 0.400 29.365 ( 0.000 -0.739 -0.041) 0.740 34.421 ( 0.000 -0.604 -0.111) 0.614 34.449 ( 0.000 -0.041 -0.521) 0.522 34.454 ( 0.000 -0.199 -0.428) 0.472 35.016 ( 0.000 0.114 0.346) 0.364 35.025 ( 0.000 -0.153 0.739) 0.755 35.082 ( 0.000 0.669 -0.250) 0.714 38.279 ( 0.000 1.093 0.408) 1.167 38.297 ( 0.000 1.230 0.657) 1.395 38.428 ( 0.000 -2.469 -1.171) 2.733 40.246 ( 0.000 0.546 0.479) 0.726 50.318 ( 0.000 -7.659 -0.318) 7.666 50.557 ( 0.000 -0.900 -12.508) 12.540 50.614 ( 0.000 -3.516 -9.631) 10.252 51.053 ( 0.000 5.168 12.044) 13.105 51.123 ( 0.000 2.515 14.864) 15.076 51.450 ( 0.000 -6.399 -0.627) 6.430 51.604 ( 0.000 10.185 0.996) 10.233 51.685 ( 0.000 -0.716 -8.751) 8.780 52.438 ( 0.000 8.634 12.555) 15.238 53.778 ( 0.000 8.783 3.037) 9.293 54.098 ( 0.000 -0.703 -0.035) 0.704 54.155 ( 0.000 0.911 0.254) 0.946 54.245 ( 0.000 -2.707 -0.717) 2.800 54.480 ( -0.000 -2.779 -2.139) 3.507 54.608 ( 0.000 4.204 1.768) 4.561 54.713 ( 0.000 -4.670 -4.675) 6.608 55.003 ( 0.000 -2.465 -1.919) 3.124 55.525 ( 0.000 -8.900 -4.909) 10.164 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 16.903 16.903 4.828) 24.387 3.282 ( 15.675 15.675 0.422) 22.171 3.588 ( 2.134 2.134 0.014) 3.017 3.730 ( -0.456 -0.456 2.281) 2.371 3.744 ( -0.474 -0.474 -1.687) 1.816 4.051 ( 8.823 8.823 7.206) 14.410 4.167 ( -0.398 -0.398 8.739) 8.757 4.526 ( -7.621 -7.621 -2.212) 11.002 4.531 ( -0.762 -0.762 -1.796) 2.094 4.635 ( -0.232 -0.232 0.652) 0.730 4.657 ( 1.099 1.099 -1.119) 1.915 5.002 ( 5.139 5.139 0.043) 7.267 5.046 ( 3.469 3.469 4.988) 6.996 5.127 ( 4.337 4.337 2.350) 6.568 5.280 ( 0.880 0.880 6.856) 6.968 5.363 ( -1.804 -1.804 4.372) 5.062 5.455 ( 4.875 4.875 6.308) 9.345 5.905 ( -7.807 -7.807 2.157) 11.250 6.273 ( 4.742 4.742 -0.929) 6.771 6.307 ( -1.299 -1.299 -4.741) 5.085 6.487 ( 0.354 0.354 -7.418) 7.435 6.592 ( -3.116 -3.116 -1.411) 4.628 6.739 ( 1.505 1.505 -2.378) 3.192 7.150 ( 4.407 4.407 2.131) 6.587 7.513 ( 0.136 0.136 1.251) 1.266 7.564 ( -0.714 -0.714 2.184) 2.406 7.960 ( -5.098 -5.098 -7.691) 10.542 8.176 ( -9.298 -9.298 -0.308) 13.152 8.390 ( 0.243 0.243 -5.281) 5.293 8.665 ( -1.823 -1.823 1.016) 2.772 8.669 ( -1.660 -1.660 1.278) 2.673 9.035 ( -2.348 -2.348 -3.167) 4.589 9.766 ( -0.564 -0.564 3.408) 3.500 10.991 ( 11.654 11.654 3.981) 16.955 11.151 ( 9.475 9.475 4.547) 14.151 11.329 ( 8.028 8.028 1.898) 11.511 12.480 ( -4.468 -4.468 0.921) 6.385 12.733 ( -7.071 -7.071 -3.540) 10.608 12.972 ( -10.890 -10.890 -4.666) 16.092 15.699 ( -2.099 -2.099 -4.054) 5.025 16.057 ( 0.136 0.136 3.554) 3.559 16.197 ( 1.806 1.806 -0.308) 2.573 20.786 ( 2.391 2.391 -0.791) 3.472 21.024 ( 1.215 1.215 -2.792) 3.279 21.059 ( 1.045 1.045 -2.985) 3.330 21.254 ( -0.331 -0.331 1.896) 1.953 21.288 ( -0.978 -0.978 2.509) 2.865 21.441 ( -2.854 -2.854 2.130) 4.564 22.630 ( -5.582 -5.582 2.877) 8.402 23.137 ( 3.465 3.465 -8.855) 10.120 23.357 ( 0.225 0.225 0.451) 0.552 23.454 ( -2.501 -2.501 -2.111) 4.119 23.591 ( 0.917 0.917 -2.729) 3.022 23.740 ( 2.144 2.144 9.147) 9.636 24.649 ( -1.940 -1.940 -6.386) 6.950 24.962 ( 0.111 0.111 5.902) 5.904 25.111 ( 2.038 2.038 0.605) 2.945 25.929 ( 0.901 0.901 7.286) 7.396 26.363 ( 6.778 6.778 -1.445) 9.694 26.632 ( -4.263 -4.263 -4.306) 7.409 26.723 ( -1.446 -1.446 0.087) 2.047 26.759 ( -2.554 -2.554 -1.361) 3.859 27.335 ( 1.302 1.302 0.043) 1.841 27.393 ( 0.661 0.661 0.292) 0.979 27.398 ( -0.509 -0.509 -0.579) 0.924 27.504 ( 0.203 0.203 0.815) 0.864 27.523 ( -0.680 -0.680 -0.013) 0.961 27.598 ( -0.323 -0.323 -1.159) 1.246 29.308 ( -0.336 -0.336 -0.153) 0.500 29.319 ( -0.054 -0.054 -0.559) 0.564 29.359 ( -0.171 -0.171 0.482) 0.539 34.414 ( -0.334 -0.334 -0.033) 0.473 34.449 ( -0.012 -0.012 -0.616) 0.617 34.451 ( -0.125 -0.125 -0.660) 0.684 35.019 ( -0.028 -0.028 0.707) 0.708 35.022 ( -0.119 -0.119 0.760) 0.778 35.089 ( 0.411 0.411 -0.450) 0.735 38.293 ( 0.904 0.904 0.439) 1.351 38.310 ( 0.718 0.718 0.207) 1.036 38.400 ( -1.689 -1.689 -0.715) 2.494 40.251 ( 0.380 0.380 0.521) 0.749 50.240 ( -3.877 -3.877 -0.029) 5.483 50.558 ( -0.610 -0.610 -12.075) 12.105 50.572 ( -1.261 -1.261 -12.345) 12.473 51.110 ( 2.248 2.248 15.297) 15.624 51.137 ( 1.137 1.137 15.613) 15.696 51.386 ( -3.197 -3.197 -0.002) 4.522 51.676 ( 0.515 0.515 -8.800) 8.830 51.718 ( 4.925 4.925 -1.056) 7.044 52.545 ( 1.672 1.672 13.522) 13.727 53.956 ( 4.553 4.553 0.841) 6.493 53.963 ( 4.660 4.660 1.287) 6.715 54.120 ( 4.211 4.211 -0.016) 5.956 54.260 ( -4.438 -4.438 -0.473) 6.293 54.525 ( -4.774 -4.774 -3.061) 7.412 54.533 ( -3.783 -3.783 -2.145) 5.764 54.772 ( 5.123 5.123 -0.345) 7.254 54.920 ( 1.317 1.317 -2.235) 2.910 55.445 ( -9.119 -9.119 -4.676) 13.718 ======================= Grid point 112 (24/35) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( -0.000 15.998 0.554) 16.008 3.457 ( 0.000 10.674 -1.365) 10.761 3.570 ( 0.000 7.500 1.392) 7.628 3.668 ( 0.000 6.161 3.930) 7.308 3.778 ( 0.000 -3.990 -0.467) 4.018 4.148 ( -0.000 4.570 8.152) 9.346 4.241 ( 0.000 -0.458 2.065) 2.115 4.321 ( 0.000 -3.347 1.626) 3.721 4.540 ( 0.000 -8.064 -2.048) 8.320 4.614 ( 0.000 2.692 0.480) 2.735 4.701 ( 0.000 -3.197 -1.163) 3.402 5.061 ( 0.000 2.359 2.467) 3.413 5.078 ( 0.000 1.309 0.502) 1.402 5.160 ( 0.000 2.618 2.752) 3.799 5.295 ( -0.000 4.790 7.170) 8.623 5.343 ( 0.000 1.817 7.557) 7.772 5.591 ( 0.000 -1.797 10.227) 10.383 5.749 ( 0.000 5.187 -0.996) 5.282 6.294 ( 0.000 -0.332 -3.986) 4.000 6.333 ( 0.000 3.927 -2.048) 4.429 6.486 ( 0.000 2.184 -6.290) 6.659 6.555 ( 0.000 -3.240 -2.314) 3.982 6.775 ( 0.000 3.479 -4.577) 5.749 7.177 ( 0.000 7.725 1.732) 7.916 7.447 ( 0.000 -0.023 5.345) 5.345 7.608 ( 0.000 -13.724 -4.846) 14.555 7.930 ( 0.000 -5.936 -8.135) 10.070 8.073 ( 0.000 -7.166 4.204) 8.308 8.397 ( 0.000 1.018 -4.499) 4.613 8.642 ( 0.000 -0.280 1.281) 1.312 8.654 ( 0.000 -1.116 1.029) 1.518 9.011 ( 0.000 -4.076 -3.643) 5.467 9.761 ( 0.000 0.128 4.334) 4.336 11.075 ( 0.000 19.465 3.973) 19.866 11.305 ( 0.000 3.077 1.704) 3.517 11.407 ( 0.000 2.899 1.919) 3.476 12.456 ( 0.000 1.615 -0.084) 1.617 12.576 ( 0.000 0.915 -0.543) 1.064 12.905 ( 0.000 -21.055 -4.371) 21.504 15.678 ( 0.000 -2.336 -4.092) 4.711 16.058 ( 0.000 0.064 3.524) 3.524 16.215 ( 0.000 1.910 -0.362) 1.944 20.814 ( 0.000 3.344 -0.820) 3.443 21.037 ( -0.000 -1.084 -5.723) 5.825 21.064 ( 0.000 -2.702 -4.695) 5.417 21.244 ( 0.000 4.029 3.853) 5.575 21.287 ( 0.000 1.760 5.367) 5.648 21.411 ( 0.000 -4.496 1.912) 4.885 22.574 ( 0.000 -6.349 3.174) 7.098 23.177 ( 0.000 5.530 -9.467) 10.964 23.357 ( 0.000 0.470 0.507) 0.692 23.427 ( 0.000 -4.518 -2.159) 5.007 23.599 ( 0.000 1.095 -2.941) 3.138 23.761 ( 0.000 2.047 9.642) 9.857 24.630 ( 0.000 -2.108 -6.819) 7.138 24.963 ( 0.000 0.047 6.270) 6.270 25.131 ( 0.000 2.218 0.642) 2.309 25.939 ( 0.000 1.239 6.905) 7.015 26.412 ( 0.000 10.551 -1.723) 10.690 26.618 ( -0.000 -8.206 -4.441) 9.331 26.709 ( 0.000 -1.068 0.273) 1.102 26.723 ( 0.000 -2.871 -0.610) 2.935 27.353 ( 0.000 1.648 -0.048) 1.649 27.387 ( -0.000 -0.191 -0.211) 0.285 27.403 ( 0.000 -0.439 -0.108) 0.452 27.504 ( 0.000 0.141 0.243) 0.281 27.513 ( 0.000 -0.396 0.313) 0.505 27.596 ( 0.000 -0.293 -1.129) 1.166 29.305 ( 0.000 -0.398 -0.121) 0.416 29.318 ( 0.000 -0.074 -0.607) 0.612 29.357 ( 0.000 -0.177 0.606) 0.632 34.411 ( 0.000 -0.396 -0.021) 0.397 34.449 ( 0.000 -0.018 -0.735) 0.735 34.450 ( -0.000 -0.170 -0.701) 0.721 35.018 ( 0.000 0.120 0.740) 0.749 35.022 ( 0.000 -0.202 0.890) 0.912 35.093 ( 0.000 0.484 -0.492) 0.690 38.303 ( 0.000 1.418 0.257) 1.441 38.317 ( 0.000 0.773 0.315) 0.835 38.382 ( 0.000 -2.238 -0.618) 2.322 40.255 ( 0.000 0.370 0.533) 0.649 50.203 ( 0.000 -4.160 -0.014) 4.160 50.549 ( 0.000 -0.166 -13.084) 13.085 50.564 ( -0.000 -1.757 -12.288) 12.413 51.129 ( 0.000 2.770 15.818) 16.059 51.150 ( 0.000 0.674 16.822) 16.835 51.355 ( 0.000 -3.440 -0.023) 3.440 51.677 ( 0.000 -0.208 -9.740) 9.742 51.770 ( 0.000 6.490 -0.627) 6.520 52.557 ( 0.000 3.912 14.129) 14.660 53.957 ( 0.000 9.309 1.233) 9.390 54.084 ( 0.000 -0.682 0.315) 0.751 54.179 ( 0.000 0.813 0.066) 0.815 54.191 ( 0.000 -1.924 -0.327) 1.952 54.432 ( -0.000 -2.014 -2.546) 3.246 54.518 ( 0.000 -8.193 -2.657) 8.613 54.814 ( 0.000 9.766 -1.372) 9.862 54.966 ( 0.000 -1.318 -1.672) 2.129 55.335 ( -0.000 -10.584 -4.726) 11.591 ======================= Grid point 125 (25/35) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.502 ( -0.000 -0.000 -2.833) 2.833 3.544 ( 0.000 0.000 -3.021) 3.021 3.663 ( 0.000 0.000 1.933) 1.933 3.663 ( 0.000 0.000 1.933) 1.933 3.758 ( -0.000 -0.000 0.321) 0.321 4.222 ( 0.000 0.000 8.367) 8.367 4.279 ( 0.000 0.000 0.816) 0.816 4.279 ( 0.000 0.000 0.816) 0.816 4.354 ( 0.000 0.000 2.930) 2.930 4.668 ( 0.000 0.000 -1.012) 1.012 4.668 ( 0.000 0.000 -1.012) 1.012 5.088 ( 0.000 0.000 1.597) 1.597 5.088 ( 0.000 0.000 1.597) 1.597 5.182 ( 0.000 0.000 4.048) 4.048 5.360 ( 0.000 0.000 8.179) 8.179 5.360 ( 0.000 0.000 8.179) 8.179 5.559 ( 0.000 0.000 9.957) 9.957 5.815 ( 0.000 0.000 -2.222) 2.222 6.292 ( 0.000 0.000 -2.988) 2.988 6.375 ( 0.000 0.000 -4.085) 4.085 6.508 ( 0.000 0.000 -3.866) 3.866 6.508 ( 0.000 0.000 -3.866) 3.866 6.860 ( 0.000 0.000 -7.019) 7.019 7.305 ( -0.000 -0.000 5.355) 5.355 7.391 ( 0.000 0.000 -2.556) 2.556 7.391 ( 0.000 0.000 -2.556) 2.556 7.907 ( 0.000 0.000 -7.408) 7.408 8.004 ( 0.000 0.000 7.096) 7.096 8.412 ( 0.000 0.000 -3.495) 3.495 8.638 ( 0.000 0.000 1.009) 1.009 8.638 ( 0.000 0.000 1.009) 1.009 8.971 ( 0.000 0.000 -3.716) 3.716 9.763 ( 0.000 0.000 5.138) 5.138 11.336 ( 0.000 0.000 1.743) 1.743 11.336 ( 0.000 0.000 1.743) 1.743 11.387 ( -0.000 -0.000 0.963) 0.963 12.565 ( 0.000 0.000 -0.826) 0.826 12.585 ( 0.000 0.000 -0.856) 0.856 12.585 ( 0.000 0.000 -0.856) 0.856 15.656 ( 0.000 0.000 -4.100) 4.100 16.059 ( 0.000 0.000 3.502) 3.502 16.233 ( 0.000 0.000 -0.445) 0.445 20.856 ( 0.000 0.000 -0.845) 0.845 21.027 ( 0.000 0.000 -6.120) 6.120 21.027 ( 0.000 0.000 -6.120) 6.120 21.305 ( 0.000 0.000 5.448) 5.448 21.305 ( 0.000 0.000 5.448) 5.448 21.346 ( -0.000 -0.000 1.982) 1.982 22.511 ( 0.000 0.000 3.526) 3.526 23.252 ( 0.000 0.000 -12.818) 12.818 23.362 ( 0.000 0.000 0.524) 0.524 23.362 ( 0.000 0.000 0.524) 0.524 23.609 ( 0.000 0.000 -3.281) 3.281 23.781 ( -0.000 -0.000 10.282) 10.282 24.610 ( 0.000 0.000 -7.282) 7.282 24.964 ( 0.000 0.000 6.683) 6.683 25.153 ( 0.000 0.000 0.663) 0.663 25.952 ( 0.000 0.000 6.575) 6.575 26.535 ( 0.000 0.000 -3.619) 3.619 26.535 ( 0.000 0.000 -3.619) 3.619 26.675 ( 0.000 0.000 0.825) 0.825 26.699 ( 0.000 0.000 0.392) 0.392 27.385 ( 0.000 0.000 -0.210) 0.210 27.385 ( 0.000 0.000 -0.210) 0.210 27.386 ( -0.000 -0.000 -0.151) 0.151 27.505 ( 0.000 0.000 0.196) 0.196 27.505 ( 0.000 0.000 0.196) 0.196 27.595 ( 0.000 0.000 -1.142) 1.142 29.301 ( 0.000 0.000 -0.085) 0.085 29.318 ( 0.000 0.000 -0.662) 0.662 29.356 ( 0.000 0.000 0.766) 0.766 34.407 ( 0.000 0.000 -0.013) 0.013 34.448 ( 0.000 0.000 -0.798) 0.798 34.448 ( 0.000 0.000 -0.798) 0.798 35.019 ( 0.000 0.000 0.894) 0.894 35.019 ( 0.000 0.000 0.894) 0.894 35.098 ( 0.000 0.000 -0.535) 0.535 38.324 ( 0.000 0.000 0.185) 0.185 38.324 ( 0.000 0.000 0.185) 0.185 38.352 ( 0.000 0.000 -0.393) 0.393 40.258 ( 0.000 0.000 0.550) 0.550 50.164 ( 0.000 0.000 -0.004) 0.004 50.547 ( 0.000 0.000 -13.167) 13.167 50.547 ( 0.000 0.000 -13.167) 13.167 51.156 ( 0.000 0.000 17.183) 17.183 51.156 ( 0.000 0.000 17.183) 17.183 51.323 ( 0.000 0.000 0.002) 0.002 51.675 ( 0.000 0.000 -9.950) 9.950 51.834 ( 0.000 0.000 -0.840) 0.840 52.593 ( 0.000 0.000 14.716) 14.716 54.076 ( -0.000 -0.000 0.450) 0.450 54.076 ( 0.000 0.000 0.450) 0.450 54.138 ( 0.000 0.000 -0.028) 0.028 54.219 ( 0.000 0.000 -0.027) 0.027 54.411 ( -0.000 -0.000 -2.726) 2.726 54.411 ( 0.000 0.000 -2.726) 2.726 54.954 ( 0.000 0.000 -1.592) 1.592 54.954 ( 0.000 0.000 -1.592) 1.592 55.189 ( -0.000 -0.000 -4.849) 4.849 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 17.708 17.708 17.708) 30.672 2.692 ( 17.708 17.708 17.708) 30.672 3.525 ( 2.315 2.315 2.315) 4.010 3.690 ( 21.731 21.731 21.731) 37.639 3.770 ( -1.384 -1.384 -1.384) 2.397 3.770 ( -1.384 -1.384 -1.384) 2.397 4.348 ( 3.734 3.734 3.734) 6.468 4.348 ( 3.734 3.734 3.734) 6.468 4.572 ( 1.908 1.908 1.908) 3.305 4.712 ( -3.101 -3.101 -3.101) 5.372 4.712 ( -3.101 -3.101 -3.101) 5.372 4.820 ( 2.355 2.355 2.355) 4.079 4.986 ( 5.224 5.224 5.224) 9.049 4.986 ( 5.224 5.224 5.224) 9.049 5.383 ( 0.544 0.544 0.544) 0.943 5.469 ( -1.452 -1.452 -1.452) 2.514 5.469 ( -1.452 -1.452 -1.452) 2.514 6.213 ( -1.682 -1.682 -1.682) 2.912 6.213 ( -1.682 -1.682 -1.682) 2.912 6.232 ( -3.963 -3.963 -3.963) 6.865 6.400 ( -3.364 -3.364 -3.364) 5.826 6.705 ( -1.145 -1.145 -1.145) 1.984 6.705 ( -1.145 -1.145 -1.145) 1.984 7.042 ( 3.526 3.526 3.526) 6.107 7.498 ( 5.082 5.082 5.082) 8.803 7.498 ( 5.082 5.082 5.082) 8.803 8.010 ( -5.369 -5.369 -5.369) 9.299 8.383 ( -6.152 -6.152 -6.152) 10.655 8.383 ( -6.152 -6.152 -6.152) 10.655 8.775 ( -3.547 -3.547 -3.547) 6.143 8.775 ( -3.547 -3.547 -3.547) 6.143 9.035 ( -0.279 -0.279 -0.279) 0.484 9.822 ( -0.856 -0.856 -0.856) 1.482 10.740 ( 9.587 9.587 9.587) 16.606 10.949 ( 11.234 11.234 11.234) 19.458 10.949 ( 11.234 11.234 11.234) 19.458 12.839 ( -7.821 -7.821 -7.821) 13.547 12.839 ( -7.821 -7.821 -7.821) 13.547 13.158 ( -8.358 -8.358 -8.358) 14.476 15.727 ( -3.356 -3.356 -3.356) 5.812 16.110 ( 1.616 1.616 1.616) 2.799 16.110 ( 1.616 1.616 1.616) 2.799 20.721 ( 0.965 0.965 0.965) 1.671 20.961 ( 2.646 2.646 2.646) 4.583 20.961 ( 2.646 2.646 2.646) 4.583 21.336 ( -2.643 -2.643 -2.643) 4.578 21.336 ( -2.643 -2.643 -2.643) 4.578 21.530 ( -0.917 -0.917 -0.917) 1.588 22.905 ( -2.888 -2.888 -2.888) 5.002 22.905 ( -2.888 -2.888 -2.888) 5.002 23.356 ( 0.322 0.322 0.322) 0.558 23.517 ( -0.550 -0.550 -0.550) 0.952 23.517 ( -0.550 -0.550 -0.550) 0.952 23.733 ( 5.266 5.266 5.266) 9.121 24.661 ( -3.821 -3.821 -3.821) 6.618 25.027 ( 2.066 2.066 2.066) 3.578 25.027 ( 2.066 2.066 2.066) 3.578 26.078 ( 4.081 4.081 4.081) 7.069 26.078 ( 4.081 4.081 4.081) 7.069 26.694 ( -5.039 -5.039 -5.039) 8.728 26.792 ( -1.987 -1.987 -1.987) 3.441 26.792 ( -1.987 -1.987 -1.987) 3.441 27.301 ( 0.881 0.881 0.881) 1.525 27.382 ( 0.608 0.608 0.608) 1.054 27.382 ( 0.608 0.608 0.608) 1.054 27.528 ( 0.072 0.072 0.072) 0.125 27.528 ( 0.072 0.072 0.072) 0.125 27.600 ( -1.241 -1.241 -1.241) 2.149 29.316 ( -0.285 -0.285 -0.285) 0.493 29.316 ( -0.285 -0.285 -0.285) 0.493 29.367 ( -0.104 -0.104 -0.104) 0.180 34.423 ( -0.251 -0.251 -0.251) 0.435 34.447 ( -0.258 -0.258 -0.258) 0.447 34.447 ( -0.258 -0.258 -0.258) 0.447 35.030 ( 0.168 0.168 0.168) 0.290 35.030 ( 0.168 0.168 0.168) 0.290 35.073 ( 0.086 0.086 0.086) 0.150 38.283 ( 0.711 0.711 0.711) 1.232 38.283 ( 0.711 0.711 0.711) 1.232 38.439 ( -1.578 -1.578 -1.578) 2.733 40.243 ( 0.615 0.615 0.615) 1.066 50.394 ( -3.614 -3.614 -3.614) 6.259 50.487 ( -4.535 -4.535 -4.535) 7.855 50.487 ( -4.535 -4.535 -4.535) 7.855 51.187 ( 6.692 6.692 6.692) 11.591 51.187 ( 6.692 6.692 6.692) 11.591 51.546 ( -3.261 -3.261 -3.261) 5.647 51.546 ( -3.261 -3.261 -3.261) 5.647 51.551 ( 3.880 3.880 3.880) 6.720 52.660 ( 4.509 4.509 4.509) 7.810 53.837 ( 4.045 4.045 4.045) 7.006 53.837 ( 4.045 4.045 4.045) 7.006 53.962 ( 3.946 3.946 3.946) 6.834 54.375 ( -2.903 -2.903 -2.903) 5.029 54.559 ( -0.059 -0.059 -0.059) 0.103 54.559 ( -0.059 -0.059 -0.059) 0.103 54.812 ( -2.268 -2.268 -2.268) 3.929 54.812 ( -2.268 -2.268 -2.268) 3.929 55.656 ( -8.014 -8.014 -8.014) 13.881 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 12.913 13.661 13.661) 23.238 3.101 ( 19.571 10.525 10.525) 24.588 3.535 ( -2.294 4.005 4.005) 6.111 3.725 ( -2.759 2.800 2.800) 4.826 3.757 ( 0.669 -1.151 -1.151) 1.760 4.076 ( 16.302 8.246 8.246) 20.044 4.346 ( -2.375 4.328 4.328) 6.566 4.372 ( -1.799 5.856 5.856) 8.475 4.543 ( -9.598 -1.715 -1.715) 9.899 4.646 ( 4.780 -1.502 -1.502) 5.231 4.731 ( 1.184 -5.721 -5.721) 8.176 4.936 ( 8.327 4.094 4.094) 10.142 5.067 ( 2.919 5.653 5.653) 8.510 5.108 ( 5.600 3.777 3.777) 7.739 5.368 ( -1.791 4.018 4.018) 5.958 5.429 ( -1.896 3.478 3.478) 5.271 5.476 ( 4.650 2.273 2.273) 5.653 6.040 ( -12.640 1.658 1.658) 12.855 6.205 ( 0.065 -0.912 -0.912) 1.292 6.250 ( 1.829 -1.605 -1.605) 2.915 6.367 ( -0.998 -4.338 -4.338) 6.216 6.641 ( -5.092 -0.090 -0.090) 5.094 6.691 ( 0.250 -4.201 -4.201) 5.946 7.095 ( 1.650 2.592 2.592) 4.019 7.516 ( 0.958 5.677 5.677) 8.085 7.601 ( 3.054 -1.281 -1.281) 3.551 7.973 ( -0.525 -10.452 -10.452) 14.790 8.271 ( -4.182 -3.603 -3.603) 6.592 8.303 ( -2.362 -5.946 -5.946) 8.734 8.705 ( -3.299 -0.117 -0.117) 3.303 8.707 ( -3.120 -0.482 -0.482) 3.193 9.027 ( -0.610 -4.145 -4.145) 5.893 9.812 ( -0.244 1.686 1.686) 2.397 10.869 ( 3.912 12.773 12.773) 18.482 11.149 ( 11.711 6.619 6.619) 14.992 11.238 ( 13.923 6.178 6.178) 16.437 12.588 ( -12.395 -2.371 -2.371) 12.840 12.686 ( -10.773 -2.762 -2.762) 11.460 13.082 ( -0.578 -13.274 -13.274) 18.781 15.676 ( -1.883 -3.917 -3.917) 5.852 16.111 ( 0.052 2.117 2.117) 2.994 16.158 ( 1.768 1.122 1.122) 2.376 20.747 ( 1.536 0.824 0.824) 1.928 20.986 ( 0.553 -0.781 -0.781) 1.235 21.022 ( 2.652 -1.079 -1.079) 3.060 21.267 ( -2.847 1.664 1.664) 3.694 21.322 ( -0.132 0.328 0.328) 0.483 21.503 ( -1.750 -0.644 -0.644) 1.973 22.787 ( -4.472 -1.708 -1.708) 5.083 22.938 ( 1.535 -3.614 -3.614) 5.336 23.358 ( -0.021 0.564 0.564) 0.798 23.490 ( -1.107 -1.702 -1.702) 2.649 23.525 ( 0.319 -1.111 -1.111) 1.604 23.811 ( 2.800 5.810 5.810) 8.680 24.603 ( -2.206 -4.736 -4.736) 7.052 25.038 ( 0.479 2.935 2.935) 4.178 25.080 ( 1.983 1.978 1.978) 3.428 26.062 ( -0.746 5.834 5.834) 8.284 26.198 ( 3.390 4.388 4.388) 7.072 26.644 ( 0.104 -7.178 -7.178) 10.152 26.746 ( -1.746 -0.876 -0.876) 2.141 26.766 ( -1.763 -2.313 -2.313) 3.716 27.321 ( 1.158 0.678 0.678) 1.503 27.390 ( -0.078 -0.063 -0.063) 0.118 27.394 ( 0.926 0.194 0.194) 0.966 27.521 ( -1.112 0.172 0.172) 1.138 27.522 ( -0.217 0.571 0.571) 0.836 27.587 ( -0.189 -1.498 -1.498) 2.128 29.311 ( -0.193 -0.269 -0.269) 0.426 29.312 ( -0.099 -0.418 -0.418) 0.600 29.366 ( -0.015 0.070 0.070) 0.100 34.419 ( -0.181 -0.273 -0.273) 0.427 34.441 ( -0.242 -0.425 -0.425) 0.648 34.445 ( -0.090 -0.525 -0.525) 0.748 35.028 ( -0.187 0.544 0.544) 0.791 35.036 ( 0.242 0.365 0.365) 0.570 35.076 ( 0.186 -0.035 -0.035) 0.192 38.288 ( 0.235 0.867 0.867) 1.248 38.302 ( 0.879 0.634 0.634) 1.256 38.412 ( -1.174 -1.593 -1.593) 2.541 40.253 ( 0.406 0.626 0.626) 0.974 50.323 ( -3.008 -3.307 -3.307) 5.561 50.402 ( -2.930 -4.962 -4.962) 7.605 50.463 ( -0.400 -6.466 -6.466) 9.152 51.248 ( 1.798 9.449 9.449) 13.484 51.313 ( 4.640 7.961 7.961) 12.177 51.452 ( -3.245 -2.468 -2.468) 4.766 51.545 ( -0.013 -4.874 -4.874) 6.892 51.621 ( 2.920 3.910 3.910) 6.253 52.688 ( -0.531 9.584 9.584) 13.565 53.860 ( 0.431 5.733 5.733) 8.119 53.980 ( 8.376 0.664 0.664) 8.428 54.073 ( 6.912 1.469 1.469) 7.217 54.301 ( -4.925 -2.184 -2.184) 5.813 54.499 ( -4.940 -2.240 -2.240) 5.869 54.582 ( 0.651 -5.598 -5.598) 7.943 54.708 ( -3.616 3.182 3.182) 5.773 54.887 ( 5.607 -2.612 -2.612) 6.715 55.493 ( -8.399 -8.229 -8.229) 14.352 ======================= Grid point 184 (28/35) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -0.000 9.745 9.745) 13.781 3.330 ( -0.000 7.821 7.821) 11.061 3.486 ( 0.000 6.481 6.481) 9.165 3.674 ( 0.000 5.346 5.346) 7.560 3.772 ( 0.000 -0.920 -0.920) 1.301 4.259 ( -0.000 1.563 1.563) 2.210 4.327 ( -0.000 6.183 6.183) 8.744 4.345 ( 0.000 6.264 6.264) 8.859 4.398 ( 0.000 -3.154 -3.154) 4.461 4.697 ( 0.000 -4.289 -4.289) 6.066 4.745 ( 0.000 -4.519 -4.519) 6.390 5.053 ( 0.000 3.896 3.896) 5.509 5.094 ( 0.000 4.700 4.700) 6.647 5.131 ( 0.000 3.027 3.027) 4.281 5.345 ( 0.000 5.620 5.620) 7.948 5.409 ( 0.000 6.648 6.648) 9.402 5.668 ( 0.000 1.586 1.586) 2.243 5.781 ( 0.000 6.709 6.709) 9.488 6.210 ( 0.000 -0.116 -0.116) 0.165 6.275 ( 0.000 0.008 0.008) 0.012 6.354 ( 0.000 -4.178 -4.178) 5.908 6.577 ( 0.000 -0.004 -0.004) 0.006 6.700 ( 0.000 -6.235 -6.235) 8.818 7.108 ( 0.000 2.365 2.365) 3.345 7.536 ( 0.000 6.488 6.488) 9.175 7.624 ( 0.000 -4.549 -4.549) 6.433 7.961 ( 0.000 -15.489 -15.489) 21.904 8.233 ( 0.000 -1.667 -1.667) 2.358 8.288 ( 0.000 -3.746 -3.746) 5.297 8.670 ( 0.000 1.309 1.309) 1.851 8.674 ( 0.000 0.369 0.369) 0.522 9.019 ( 0.000 -5.643 -5.643) 7.980 9.810 ( 0.000 2.698 2.698) 3.816 10.904 ( 0.000 13.780 13.780) 19.487 11.284 ( 0.000 3.652 3.652) 5.164 11.392 ( 0.000 4.228 4.228) 5.979 12.450 ( 0.000 -0.456 -0.456) 0.644 12.558 ( 0.000 0.189 0.189) 0.268 13.083 ( 0.000 -14.517 -14.517) 20.530 15.658 ( 0.000 -4.143 -4.143) 5.859 16.112 ( 0.000 2.006 2.006) 2.837 16.175 ( 0.000 1.229 1.229) 1.739 20.765 ( 0.000 1.038 1.038) 1.468 20.988 ( 0.000 -3.546 -3.546) 5.015 21.049 ( 0.000 -3.438 -3.438) 4.863 21.239 ( -0.000 4.098 4.098) 5.796 21.324 ( 0.000 3.616 3.616) 5.114 21.481 ( 0.000 -1.313 -1.313) 1.858 22.743 ( 0.000 -2.216 -2.216) 3.134 22.954 ( 0.000 -2.876 -2.876) 4.068 23.357 ( 0.000 0.654 0.654) 0.925 23.479 ( 0.000 -2.438 -2.438) 3.448 23.528 ( 0.000 -1.079 -1.079) 1.525 23.838 ( 0.000 5.976 5.976) 8.451 24.581 ( 0.000 -5.088 -5.088) 7.195 25.043 ( 0.000 2.997 2.997) 4.238 25.099 ( 0.000 2.199 2.199) 3.110 26.054 ( 0.000 5.520 5.520) 7.806 26.224 ( 0.000 5.368 5.368) 7.592 26.662 ( 0.000 -8.729 -8.729) 12.344 26.729 ( 0.000 -0.599 -0.599) 0.848 26.739 ( 0.000 -1.411 -1.411) 1.995 27.335 ( 0.000 0.610 0.610) 0.863 27.386 ( -0.000 -0.233 -0.233) 0.330 27.406 ( 0.000 -0.168 -0.168) 0.238 27.506 ( 0.000 0.290 0.290) 0.410 27.520 ( 0.000 0.651 0.651) 0.920 27.586 ( 0.000 -1.472 -1.472) 2.082 29.309 ( 0.000 -0.264 -0.264) 0.373 29.312 ( 0.000 -0.468 -0.468) 0.662 29.366 ( 0.000 0.122 0.122) 0.172 34.417 ( 0.000 -0.301 -0.301) 0.426 34.438 ( 0.000 -0.515 -0.515) 0.728 34.444 ( 0.000 -0.587 -0.587) 0.831 35.025 ( 0.000 0.607 0.607) 0.858 35.038 ( 0.000 0.481 0.481) 0.680 35.078 ( 0.000 -0.034 -0.034) 0.048 38.291 ( 0.000 0.854 0.854) 1.208 38.311 ( 0.000 0.779 0.779) 1.101 38.399 ( 0.000 -1.698 -1.698) 2.401 40.257 ( 0.000 0.628 0.628) 0.889 50.293 ( 0.000 -3.494 -3.494) 4.941 50.374 ( 0.000 -5.360 -5.360) 7.580 50.460 ( 0.000 -6.550 -6.550) 9.263 51.264 ( 0.000 9.792 9.792) 13.849 51.357 ( 0.000 8.764 8.764) 12.394 51.421 ( 0.000 -2.848 -2.848) 4.027 51.545 ( 0.000 -4.870 -4.870) 6.887 51.650 ( 0.000 4.370 4.370) 6.180 52.678 ( 0.000 11.397 11.397) 16.118 53.863 ( 0.000 5.878 5.878) 8.313 54.096 ( 0.000 -0.179 -0.179) 0.254 54.163 ( 0.000 0.620 0.620) 0.877 54.221 ( 0.000 -1.869 -1.869) 2.643 54.425 ( -0.000 -3.401 -3.401) 4.810 54.587 ( 0.000 -7.085 -7.085) 10.019 54.677 ( 0.000 4.530 4.530) 6.407 54.962 ( 0.000 -2.106 -2.106) 2.978 55.394 ( 0.000 -8.584 -8.584) 12.140 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( 11.208 11.208 8.389) 17.933 3.311 ( 11.186 11.186 2.778) 16.061 3.610 ( 2.531 2.531 2.099) 4.149 3.736 ( -0.267 -0.267 0.951) 1.024 3.763 ( 0.565 0.565 0.880) 1.189 4.200 ( 5.077 5.077 7.254) 10.206 4.337 ( -1.651 -1.651 6.634) 7.033 4.468 ( -0.486 -0.486 -4.523) 4.575 4.500 ( -5.130 -5.130 1.193) 7.352 4.633 ( -0.374 -0.374 -1.570) 1.656 4.645 ( 0.907 0.907 -0.424) 1.351 5.054 ( 6.575 6.575 6.008) 11.070 5.151 ( 1.937 1.937 5.822) 6.435 5.184 ( 4.473 4.473 3.540) 7.249 5.434 ( 2.704 2.704 8.479) 9.301 5.474 ( 1.898 1.898 6.619) 7.142 5.554 ( 6.798 6.798 3.281) 10.158 5.977 ( -7.366 -7.366 4.320) 11.277 6.231 ( 0.668 0.668 -2.069) 2.274 6.252 ( 2.476 2.476 -1.046) 3.655 6.339 ( 0.948 0.948 -7.068) 7.194 6.563 ( -5.572 -5.572 -1.478) 8.018 6.662 ( -0.434 -0.434 -5.569) 5.603 7.155 ( 3.136 3.136 -1.413) 4.655 7.503 ( -4.617 -4.617 -2.784) 7.098 7.571 ( -2.526 -2.526 -4.335) 5.617 7.833 ( -4.197 -4.197 -2.952) 6.629 8.188 ( -2.884 -2.884 1.827) 4.469 8.278 ( 1.363 1.363 -5.359) 5.695 8.687 ( -1.248 -1.248 1.114) 2.087 8.693 ( -1.040 -1.040 1.073) 1.821 8.952 ( -3.221 -3.221 -5.302) 6.990 9.842 ( 1.266 1.266 4.069) 4.445 11.098 ( 9.300 9.300 6.968) 14.884 11.269 ( 6.247 6.247 7.366) 11.503 11.373 ( 6.931 6.931 2.379) 10.087 12.504 ( -4.698 -4.698 1.418) 6.793 12.641 ( -4.179 -4.179 -5.870) 8.330 12.854 ( -8.300 -8.300 -7.297) 13.821 15.616 ( -2.287 -2.287 -4.254) 5.344 16.128 ( 0.178 0.178 3.541) 3.550 16.190 ( 1.635 1.635 -0.443) 2.354 20.774 ( 1.826 1.826 -0.327) 2.604 20.963 ( -1.781 -1.781 -3.315) 4.163 20.988 ( -1.736 -1.736 -4.184) 4.852 21.308 ( 1.766 1.766 3.668) 4.437 21.341 ( 2.100 2.100 2.776) 4.065 21.481 ( -1.778 -1.778 1.651) 3.009 22.703 ( -4.755 -4.755 4.546) 8.117 22.948 ( 2.317 2.317 -10.018) 10.540 23.367 ( 0.302 0.302 0.609) 0.743 23.441 ( -2.568 -2.568 0.094) 3.633 23.522 ( 0.206 0.206 -4.169) 4.179 23.896 ( 3.052 3.052 6.935) 8.169 24.530 ( -2.775 -2.775 -5.801) 7.004 25.068 ( 0.778 0.778 4.958) 5.079 25.126 ( 2.132 2.132 0.927) 3.154 26.102 ( 0.228 0.228 10.024) 10.029 26.322 ( 5.711 5.711 -2.699) 8.516 26.530 ( -3.652 -3.652 -5.828) 7.787 26.724 ( -1.010 -1.010 -0.048) 1.429 26.734 ( -1.508 -1.508 -1.132) 2.415 27.340 ( 1.120 1.120 0.462) 1.649 27.389 ( -0.272 -0.272 -0.256) 0.463 27.395 ( 0.168 0.168 -0.088) 0.253 27.518 ( -0.351 -0.351 0.624) 0.798 27.523 ( -0.496 -0.496 -0.006) 0.701 27.568 ( -0.329 -0.329 -1.846) 1.904 29.305 ( -0.274 -0.274 -0.204) 0.438 29.308 ( -0.122 -0.122 -0.487) 0.517 29.368 ( 0.086 0.086 0.450) 0.466 34.413 ( -0.276 -0.276 -0.076) 0.397 34.434 ( -0.249 -0.249 -0.783) 0.859 34.436 ( -0.291 -0.291 -0.851) 0.945 35.036 ( 0.185 0.185 0.935) 0.971 35.039 ( 0.116 0.116 0.917) 0.931 35.079 ( 0.247 0.247 -0.578) 0.675 38.304 ( 0.647 0.647 0.737) 1.175 38.315 ( 0.692 0.692 0.276) 1.017 38.383 ( -1.356 -1.356 -1.039) 2.181 40.263 ( 0.412 0.412 0.679) 0.895 50.239 ( -3.736 -3.736 -0.141) 5.285 50.363 ( -1.579 -1.579 -8.261) 8.557 50.375 ( -2.054 -2.054 -8.344) 8.835 51.381 ( 1.818 1.818 8.988) 9.348 51.388 ( -0.917 -0.917 4.002) 4.207 51.410 ( 3.430 3.430 12.468) 13.378 51.504 ( -0.636 -0.636 -8.041) 8.091 51.711 ( 4.457 4.457 -0.001) 6.303 52.813 ( 3.671 3.671 13.230) 14.212 53.981 ( 3.891 3.891 1.848) 5.805 53.997 ( 3.684 3.684 2.077) 5.608 54.123 ( 3.844 3.844 0.488) 5.458 54.243 ( -3.876 -3.876 -1.316) 5.637 54.447 ( -4.507 -4.507 -4.693) 7.916 54.468 ( -4.315 -4.315 -4.622) 7.655 54.781 ( 2.859 2.859 1.615) 4.354 54.872 ( 2.211 2.211 -2.420) 3.954 55.323 ( -8.932 -8.932 -7.850) 14.872 ======================= Grid point 193 (30/35) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( -0.000 12.067 3.728) 12.630 3.454 ( -0.000 4.782 0.963) 4.878 3.617 ( 0.000 6.575 3.116) 7.276 3.728 ( 0.000 0.195 2.344) 2.353 3.772 ( 0.000 -0.283 -0.310) 0.420 4.267 ( -0.000 0.844 2.583) 2.717 4.319 ( 0.000 -2.107 3.831) 4.372 4.379 ( 0.000 1.477 5.518) 5.712 4.479 ( 0.000 -2.613 -2.547) 3.649 4.619 ( 0.000 0.990 -0.262) 1.024 4.681 ( 0.000 -2.537 -1.065) 2.751 5.136 ( 0.000 3.682 5.634) 6.731 5.150 ( 0.000 1.968 6.885) 7.161 5.229 ( 0.000 5.306 4.171) 6.749 5.453 ( 0.000 5.869 8.583) 10.398 5.504 ( 0.000 2.859 8.592) 9.055 5.708 ( 0.000 2.591 -0.854) 2.728 5.825 ( 0.000 -0.600 9.775) 9.794 6.238 ( 0.000 1.707 -0.965) 1.961 6.281 ( 0.000 -0.192 -2.948) 2.954 6.357 ( 0.000 4.113 -6.200) 7.440 6.501 ( 0.000 -7.488 -2.855) 8.014 6.656 ( 0.000 2.329 -7.643) 7.990 7.179 ( 0.000 5.869 -1.324) 6.016 7.489 ( 0.000 -12.800 -7.329) 14.750 7.503 ( -0.000 -7.402 -2.923) 7.958 7.790 ( 0.000 -1.071 -3.476) 3.637 8.169 ( 0.000 -2.214 5.389) 5.826 8.300 ( 0.000 2.501 -4.669) 5.297 8.671 ( 0.000 -0.432 1.389) 1.455 8.680 ( 0.000 -0.572 1.760) 1.851 8.920 ( 0.000 -4.062 -5.693) 6.993 9.854 ( 0.000 1.762 4.887) 5.195 11.181 ( 0.000 14.186 6.855) 15.756 11.351 ( 0.000 2.852 2.864) 4.042 11.449 ( 0.000 1.028 2.088) 2.327 12.458 ( 0.000 1.953 0.378) 1.990 12.562 ( 0.000 0.148 -0.901) 0.913 12.792 ( 0.000 -15.047 -7.149) 16.659 15.593 ( 0.000 -2.462 -4.398) 5.041 16.129 ( 0.000 0.218 3.517) 3.524 16.206 ( 0.000 1.589 -0.469) 1.656 20.798 ( 0.000 2.396 -0.609) 2.472 20.935 ( -0.000 -1.961 -4.768) 5.155 20.973 ( 0.000 -4.229 -4.756) 6.364 21.322 ( 0.000 4.435 4.269) 6.156 21.379 ( 0.000 2.085 4.153) 4.647 21.451 ( -0.000 -2.061 1.967) 2.849 22.654 ( 0.000 -5.070 4.783) 6.971 22.975 ( -0.000 3.027 -10.422) 10.853 23.369 ( 0.000 0.515 0.724) 0.888 23.414 ( -0.000 -3.525 0.039) 3.525 23.525 ( 0.000 0.168 -4.490) 4.493 23.925 ( 0.000 3.133 7.282) 7.927 24.503 ( 0.000 -2.997 -6.217) 6.902 25.075 ( 0.000 0.867 5.199) 5.271 25.147 ( 0.000 2.209 1.034) 2.439 26.103 ( 0.000 0.843 9.416) 9.453 26.366 ( 0.000 7.536 -2.735) 8.017 26.512 ( 0.000 -6.267 -6.122) 8.760 26.714 ( 0.000 -1.078 0.022) 1.079 26.715 ( 0.000 -1.036 -0.005) 1.036 27.355 ( 0.000 1.350 0.277) 1.378 27.382 ( -0.000 -0.180 -0.215) 0.280 27.399 ( 0.000 -0.598 -0.339) 0.687 27.509 ( 0.000 0.065 0.195) 0.206 27.520 ( 0.000 -0.697 0.338) 0.775 27.567 ( 0.000 -0.376 -1.848) 1.886 29.302 ( 0.000 -0.333 -0.164) 0.371 29.307 ( 0.000 -0.116 -0.518) 0.531 29.369 ( 0.000 0.130 0.558) 0.573 34.410 ( 0.000 -0.342 -0.045) 0.345 34.432 ( 0.000 -0.196 -0.941) 0.961 34.434 ( 0.000 -0.399 -0.913) 0.996 35.036 ( 0.000 0.430 1.012) 1.100 35.041 ( 0.000 -0.073 1.087) 1.090 35.082 ( 0.000 0.313 -0.670) 0.740 38.310 ( 0.000 1.148 0.494) 1.249 38.324 ( 0.000 0.485 0.390) 0.623 38.367 ( -0.000 -1.632 -0.884) 1.856 40.267 ( 0.000 0.415 0.697) 0.811 50.203 ( 0.000 -4.043 -0.061) 4.043 50.338 ( 0.000 -0.403 -8.936) 8.945 50.367 ( 0.000 -3.271 -8.415) 9.029 51.354 ( 0.000 -3.034 -0.048) 3.035 51.413 ( 0.000 5.407 13.401) 14.451 51.450 ( 0.000 2.029 14.189) 14.334 51.499 ( 0.000 -0.903 -8.158) 8.208 51.757 ( 0.000 5.467 -0.624) 5.502 52.844 ( 0.000 5.848 14.731) 15.850 53.991 ( 0.000 7.077 2.308) 7.444 54.091 ( 0.000 -0.317 0.387) 0.500 54.177 ( 0.000 -2.268 -0.775) 2.397 54.184 ( 0.000 1.368 0.002) 1.368 54.365 ( -0.000 -2.535 -4.205) 4.910 54.441 ( 0.000 -7.700 -5.257) 9.323 54.798 ( 0.000 7.760 0.066) 7.760 54.930 ( 0.000 -1.134 -1.837) 2.159 55.213 ( -0.000 -10.042 -7.736) 12.677 ======================= Grid point 206 (31/35) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( -0.000 -0.000 0.074) 0.074 3.504 ( 0.000 0.000 -0.901) 0.901 3.701 ( 0.000 0.000 1.674) 1.674 3.701 ( 0.000 0.000 1.674) 1.674 3.754 ( -0.000 -0.000 -0.732) 0.732 4.298 ( 0.000 0.000 1.253) 1.253 4.298 ( 0.000 0.000 1.253) 1.253 4.382 ( 0.000 0.000 -0.129) 0.129 4.407 ( 0.000 0.000 10.037) 10.037 4.653 ( 0.000 0.000 -0.537) 0.537 4.653 ( 0.000 0.000 -0.537) 0.537 5.171 ( 0.000 0.000 7.152) 7.152 5.171 ( 0.000 0.000 7.152) 7.152 5.283 ( 0.000 0.000 6.027) 6.027 5.527 ( 0.000 0.000 8.744) 8.744 5.527 ( 0.000 0.000 8.744) 8.744 5.733 ( 0.000 0.000 0.823) 0.823 5.817 ( 0.000 0.000 7.899) 7.899 6.266 ( 0.000 0.000 1.547) 1.547 6.281 ( 0.000 0.000 -5.066) 5.066 6.405 ( 0.000 0.000 -6.740) 6.740 6.405 ( 0.000 0.000 -6.740) 6.740 6.702 ( 0.000 0.000 -8.922) 8.922 7.319 ( -0.000 -0.000 -4.948) 4.948 7.319 ( 0.000 0.000 -4.948) 4.948 7.350 ( 0.000 0.000 -2.680) 2.680 7.789 ( 0.000 0.000 -3.202) 3.202 8.156 ( 0.000 0.000 7.962) 7.962 8.333 ( 0.000 0.000 -3.898) 3.898 8.665 ( 0.000 0.000 1.811) 1.811 8.665 ( 0.000 0.000 1.811) 1.811 8.881 ( 0.000 0.000 -5.463) 5.463 9.872 ( 0.000 0.000 5.625) 5.625 11.379 ( 0.000 0.000 2.648) 2.648 11.379 ( 0.000 0.000 2.648) 2.648 11.411 ( -0.000 -0.000 1.444) 1.444 12.547 ( 0.000 0.000 -0.954) 0.954 12.563 ( -0.000 -0.000 -1.358) 1.358 12.563 ( -0.000 -0.000 -1.358) 1.358 15.569 ( 0.000 0.000 -4.512) 4.512 16.130 ( 0.000 0.000 3.623) 3.623 16.223 ( 0.000 0.000 -0.640) 0.640 20.836 ( 0.000 0.000 -1.137) 1.137 20.916 ( -0.000 -0.000 -5.199) 5.199 20.916 ( 0.000 0.000 -5.199) 5.199 21.397 ( 0.000 0.000 3.189) 3.189 21.400 ( -0.000 -0.000 4.253) 4.253 21.400 ( -0.000 -0.000 4.253) 4.253 22.601 ( 0.000 0.000 5.554) 5.554 23.012 ( 0.000 0.000 -11.803) 11.803 23.374 ( 0.000 0.000 0.738) 0.738 23.374 ( 0.000 0.000 0.738) 0.738 23.527 ( 0.000 0.000 -4.998) 4.998 23.955 ( 0.000 0.000 7.688) 7.688 24.473 ( 0.000 0.000 -6.662) 6.662 25.083 ( 0.000 0.000 5.569) 5.569 25.169 ( 0.000 0.000 1.033) 1.033 26.110 ( 0.000 0.000 9.159) 9.159 26.449 ( 0.000 0.000 -5.000) 5.000 26.449 ( 0.000 0.000 -5.000) 5.000 26.694 ( 0.000 0.000 1.146) 1.146 26.708 ( 0.000 0.000 0.540) 0.540 27.380 ( 0.000 0.000 -0.202) 0.202 27.380 ( 0.000 0.000 -0.202) 0.202 27.382 ( -0.000 -0.000 -0.221) 0.221 27.509 ( 0.000 0.000 0.192) 0.192 27.509 ( 0.000 0.000 0.192) 0.192 27.565 ( 0.000 0.000 -1.887) 1.887 29.299 ( 0.000 0.000 -0.120) 0.120 29.306 ( 0.000 0.000 -0.523) 0.523 29.370 ( 0.000 0.000 0.681) 0.681 34.407 ( 0.000 0.000 -0.018) 0.018 34.430 ( 0.000 0.000 -1.035) 1.035 34.430 ( 0.000 0.000 -1.035) 1.035 35.040 ( 0.000 0.000 1.165) 1.165 35.040 ( 0.000 0.000 1.165) 1.165 35.085 ( 0.000 0.000 -0.758) 0.758 38.329 ( 0.000 0.000 0.242) 0.242 38.329 ( 0.000 0.000 0.242) 0.242 38.344 ( 0.000 0.000 -0.459) 0.459 40.271 ( 0.000 0.000 0.722) 0.722 50.164 ( 0.000 0.000 -0.006) 0.006 50.336 ( 0.000 0.000 -9.038) 9.038 50.336 ( 0.000 0.000 -9.038) 9.038 51.323 ( 0.000 0.000 0.003) 0.003 51.466 ( 0.000 0.000 14.951) 14.951 51.466 ( 0.000 0.000 14.951) 14.951 51.492 ( 0.000 0.000 -8.553) 8.553 51.814 ( 0.000 0.000 -1.146) 1.146 52.899 ( 0.000 0.000 16.182) 16.182 54.087 ( 0.000 0.000 0.612) 0.612 54.087 ( 0.000 0.000 0.612) 0.612 54.133 ( 0.000 0.000 -0.543) 0.543 54.219 ( 0.000 0.000 -0.038) 0.038 54.339 ( -0.000 -0.000 -4.578) 4.578 54.339 ( 0.000 0.000 -4.578) 4.578 54.920 ( 0.000 0.000 -1.747) 1.747 54.920 ( 0.000 0.000 -1.747) 1.747 55.069 ( -0.000 -0.000 -7.257) 7.257 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 6.301 6.301 6.301) 10.913 3.379 ( 6.301 6.301 6.301) 10.913 3.654 ( 2.099 2.099 2.099) 3.635 3.761 ( -0.017 -0.017 -0.017) 0.029 3.761 ( -0.017 -0.017 -0.017) 0.029 4.297 ( 2.670 2.670 2.670) 4.625 4.376 ( -2.274 -2.274 -2.274) 3.939 4.376 ( -2.274 -2.274 -2.274) 3.939 4.583 ( 0.806 0.806 0.806) 1.396 4.583 ( 0.806 0.806 0.806) 1.396 4.639 ( 0.231 0.231 0.231) 0.401 5.202 ( 7.318 7.318 7.318) 12.674 5.253 ( 4.027 4.027 4.027) 6.974 5.253 ( 4.027 4.027 4.027) 6.974 5.589 ( 4.276 4.276 4.276) 7.406 5.589 ( 4.276 4.276 4.276) 7.406 5.590 ( 5.313 5.313 5.313) 9.203 5.988 ( -3.314 -3.314 -3.314) 5.741 6.241 ( -1.916 -1.916 -1.916) 3.319 6.250 ( 1.302 1.302 1.302) 2.254 6.250 ( 1.302 1.302 1.302) 2.254 6.540 ( -3.858 -3.858 -3.858) 6.683 6.540 ( -3.858 -3.858 -3.858) 6.683 7.135 ( 0.433 0.433 0.433) 0.749 7.423 ( -6.503 -6.503 -6.503) 11.263 7.423 ( -6.503 -6.503 -6.503) 11.263 7.807 ( -2.120 -2.120 -2.120) 3.672 8.235 ( 1.736 1.736 1.736) 3.007 8.235 ( 1.736 1.736 1.736) 3.007 8.703 ( 0.124 0.124 0.124) 0.214 8.703 ( 0.124 0.124 0.124) 0.214 8.853 ( -4.259 -4.259 -4.259) 7.377 9.906 ( 2.503 2.503 2.503) 4.335 11.236 ( 6.953 6.953 6.953) 12.042 11.406 ( 3.472 3.472 3.472) 6.013 11.406 ( 3.472 3.472 3.472) 6.013 12.530 ( -1.907 -1.907 -1.907) 3.303 12.530 ( -1.907 -1.907 -1.907) 3.303 12.718 ( -6.250 -6.250 -6.250) 10.825 15.549 ( -2.561 -2.561 -2.561) 4.435 16.182 ( 0.869 0.869 0.869) 1.505 16.182 ( 0.869 0.869 0.869) 1.505 20.779 ( 0.939 0.939 0.939) 1.627 20.910 ( -2.942 -2.942 -2.942) 5.097 20.910 ( -2.942 -2.942 -2.942) 5.097 21.384 ( 2.892 2.892 2.892) 5.010 21.384 ( 2.892 2.892 2.892) 5.010 21.494 ( -0.379 -0.379 -0.379) 0.656 22.787 ( -1.270 -1.270 -1.270) 2.200 22.787 ( -1.270 -1.270 -1.270) 2.200 23.377 ( 0.413 0.413 0.413) 0.715 23.446 ( -1.547 -1.547 -1.547) 2.679 23.446 ( -1.547 -1.547 -1.547) 2.679 23.996 ( 3.572 3.572 3.572) 6.188 24.440 ( -3.454 -3.454 -3.454) 5.983 25.143 ( 1.730 1.730 1.730) 2.996 25.143 ( 1.730 1.730 1.730) 2.996 26.272 ( 2.286 2.286 2.286) 3.959 26.272 ( 2.286 2.286 2.286) 3.959 26.435 ( -3.543 -3.543 -3.543) 6.136 26.720 ( -0.395 -0.395 -0.395) 0.684 26.720 ( -0.395 -0.395 -0.395) 0.684 27.352 ( 0.790 0.790 0.790) 1.368 27.389 ( -0.231 -0.231 -0.231) 0.400 27.389 ( -0.231 -0.231 -0.231) 0.400 27.523 ( -0.244 -0.244 -0.244) 0.422 27.523 ( -0.244 -0.244 -0.244) 0.422 27.537 ( -0.834 -0.834 -0.834) 1.445 29.301 ( -0.192 -0.192 -0.192) 0.333 29.301 ( -0.192 -0.192 -0.192) 0.333 29.375 ( 0.263 0.263 0.263) 0.455 34.411 ( -0.161 -0.161 -0.161) 0.278 34.422 ( -0.484 -0.484 -0.484) 0.838 34.422 ( -0.484 -0.484 -0.484) 0.838 35.051 ( 0.457 0.457 0.457) 0.791 35.051 ( 0.457 0.457 0.457) 0.791 35.071 ( -0.108 -0.108 -0.108) 0.186 38.319 ( 0.503 0.503 0.503) 0.872 38.319 ( 0.503 0.503 0.503) 0.872 38.363 ( -0.983 -0.983 -0.983) 1.703 40.274 ( 0.445 0.445 0.445) 0.771 50.225 ( -2.133 -2.133 -2.133) 3.694 50.257 ( -3.128 -3.128 -3.128) 5.418 50.257 ( -3.128 -3.128 -3.128) 5.418 51.386 ( -2.124 -2.124 -2.124) 3.679 51.386 ( -2.124 -2.124 -2.124) 3.679 51.583 ( 6.313 6.313 6.313) 10.935 51.583 ( 6.313 6.313 6.313) 10.935 51.728 ( 2.100 2.100 2.100) 3.637 53.011 ( 7.131 7.131 7.131) 12.351 54.032 ( 2.498 2.498 2.498) 4.327 54.032 ( 2.498 2.498 2.498) 4.327 54.148 ( 2.379 2.379 2.379) 4.121 54.206 ( -2.837 -2.837 -2.837) 4.914 54.366 ( -4.555 -4.555 -4.555) 7.890 54.366 ( -4.555 -4.555 -4.555) 7.890 54.837 ( 1.474 1.474 1.474) 2.553 54.837 ( 1.474 1.474 1.474) 2.553 55.165 ( -8.275 -8.275 -8.275) 14.333 ======================= Grid point 274 (33/35) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( -0.000 6.051 6.051) 8.557 3.484 ( -0.000 1.787 1.787) 2.528 3.676 ( 0.000 2.940 2.940) 4.158 3.748 ( -0.000 -1.076 -1.076) 1.522 3.759 ( 0.000 -0.692 -0.692) 0.978 4.305 ( -0.000 1.725 1.725) 2.439 4.347 ( 0.000 -0.313 -0.313) 0.443 4.370 ( 0.000 -2.263 -2.263) 3.200 4.551 ( 0.000 4.131 4.131) 5.842 4.613 ( -0.000 0.768 0.768) 1.086 4.657 ( 0.000 -1.331 -1.331) 1.882 5.264 ( 0.000 6.516 6.516) 9.215 5.297 ( 0.000 5.574 5.574) 7.883 5.307 ( 0.000 5.335 5.335) 7.545 5.599 ( 0.000 6.397 6.397) 9.047 5.639 ( 0.000 4.631 4.631) 6.549 5.699 ( 0.000 0.645 0.645) 0.913 5.924 ( 0.000 0.788 0.788) 1.115 6.219 ( 0.000 -1.356 -1.356) 1.918 6.274 ( 0.000 -0.068 -0.068) 0.096 6.275 ( 0.000 -1.434 -1.434) 2.028 6.456 ( 0.000 -4.069 -4.069) 5.755 6.527 ( 0.000 -2.232 -2.232) 3.156 7.161 ( -0.000 0.634 0.634) 0.897 7.323 ( 0.000 -9.153 -9.153) 12.944 7.372 ( 0.000 -7.977 -7.977) 11.281 7.774 ( 0.000 -0.903 -0.903) 1.277 8.261 ( 0.000 2.264 2.264) 3.201 8.261 ( 0.000 2.397 2.397) 3.389 8.692 ( 0.000 0.766 0.766) 1.083 8.708 ( 0.000 0.558 0.558) 0.789 8.813 ( 0.000 -4.620 -4.620) 6.533 9.931 ( 0.000 2.903 2.903) 4.106 11.319 ( 0.000 7.165 7.165) 10.133 11.403 ( -0.000 2.300 2.300) 3.253 11.471 ( 0.000 -0.124 -0.124) 0.176 12.477 ( 0.000 1.787 1.787) 2.527 12.545 ( 0.000 -0.691 -0.691) 0.977 12.651 ( 0.000 -7.213 -7.213) 10.201 15.524 ( 0.000 -2.687 -2.687) 3.801 16.179 ( 0.000 1.387 1.387) 1.962 16.202 ( 0.000 0.323 0.323) 0.456 20.797 ( 0.000 0.621 0.621) 0.878 20.863 ( -0.000 -2.663 -2.663) 3.766 20.890 ( 0.000 -3.875 -3.875) 5.479 21.401 ( 0.000 3.869 3.869) 5.471 21.441 ( 0.000 2.234 2.234) 3.159 21.475 ( -0.000 0.367 0.367) 0.519 22.724 ( 0.000 0.816 0.816) 1.154 22.827 ( -0.000 -3.346 -3.346) 4.732 23.382 ( 0.000 0.528 0.528) 0.746 23.410 ( -0.000 -1.071 -1.071) 1.514 23.450 ( 0.000 -2.451 -2.451) 3.467 24.030 ( 0.000 3.744 3.744) 5.294 24.406 ( 0.000 -3.725 -3.725) 5.268 25.150 ( 0.000 2.289 2.289) 3.237 25.169 ( 0.000 1.369 1.369) 1.936 26.249 ( 0.000 4.098 4.098) 5.795 26.333 ( 0.000 0.608 0.608) 0.860 26.408 ( -0.000 -4.321 -4.321) 6.111 26.714 ( 0.000 0.067 0.067) 0.095 26.717 ( 0.000 0.029 0.029) 0.041 27.364 ( 0.000 0.668 0.668) 0.945 27.379 ( -0.000 -0.135 -0.135) 0.191 27.391 ( 0.000 -0.562 -0.562) 0.794 27.511 ( 0.000 0.079 0.079) 0.111 27.523 ( 0.000 -0.330 -0.330) 0.466 27.534 ( 0.000 -1.082 -1.082) 1.530 29.299 ( 0.000 -0.183 -0.183) 0.259 29.300 ( 0.000 -0.200 -0.200) 0.282 29.377 ( 0.000 0.324 0.324) 0.459 34.409 ( 0.000 -0.138 -0.138) 0.195 34.417 ( 0.000 -0.510 -0.510) 0.722 34.419 ( 0.000 -0.600 -0.600) 0.849 35.053 ( 0.000 0.675 0.675) 0.955 35.058 ( 0.000 0.447 0.447) 0.632 35.072 ( 0.000 -0.215 -0.215) 0.304 38.321 ( 0.000 0.651 0.651) 0.920 38.330 ( 0.000 0.247 0.247) 0.349 38.350 ( -0.000 -0.859 -0.859) 1.215 40.279 ( 0.000 0.458 0.458) 0.648 50.195 ( 0.000 -1.693 -1.693) 2.394 50.218 ( 0.000 -2.825 -2.825) 3.995 50.247 ( 0.000 -4.219 -4.219) 5.966 51.345 ( 0.000 -1.211 -1.211) 1.713 51.385 ( 0.000 -3.184 -3.184) 4.502 51.621 ( 0.000 7.939 7.939) 11.227 51.657 ( 0.000 6.348 6.348) 8.978 51.759 ( 0.000 1.583 1.583) 2.238 53.078 ( 0.000 9.122 9.122) 12.900 54.044 ( 0.000 3.198 3.198) 4.522 54.096 ( 0.000 0.136 0.136) 0.192 54.151 ( 0.000 -1.791 -1.791) 2.533 54.192 ( 0.000 0.937 0.937) 1.325 54.289 ( -0.000 -3.295 -3.295) 4.660 54.333 ( 0.000 -5.663 -5.663) 8.009 54.826 ( 0.000 2.971 2.971) 4.202 54.903 ( 0.000 -0.989 -0.989) 1.399 55.058 ( -0.000 -8.041 -8.041) 11.371 ======================= Grid point 287 (34/35) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 0.000 0.000 1.803) 1.803 3.506 ( 0.000 0.000 0.761) 0.761 3.721 ( 0.000 0.000 0.517) 0.517 3.721 ( 0.000 0.000 0.517) 0.517 3.736 ( -0.000 -0.000 -0.956) 0.956 4.326 ( 0.000 0.000 1.535) 1.535 4.326 ( 0.000 0.000 1.535) 1.535 4.361 ( 0.000 0.000 -1.508) 1.508 4.569 ( 0.000 0.000 6.369) 6.369 4.641 ( 0.000 0.000 -0.769) 0.769 4.641 ( 0.000 0.000 -0.769) 0.769 5.333 ( 0.000 0.000 8.580) 8.580 5.333 ( 0.000 0.000 8.580) 8.580 5.388 ( 0.000 0.000 4.352) 4.352 5.671 ( 0.000 0.000 5.978) 5.978 5.671 ( 0.000 0.000 5.978) 5.978 5.718 ( 0.000 0.000 0.190) 0.190 5.919 ( 0.000 0.000 0.643) 0.643 6.207 ( 0.000 0.000 -2.336) 2.336 6.268 ( -0.000 -0.000 -6.933) 6.933 6.268 ( 0.000 0.000 -6.933) 6.933 6.375 ( 0.000 0.000 8.236) 8.236 6.545 ( 0.000 0.000 -6.938) 6.938 7.221 ( -0.000 -0.000 -4.611) 4.611 7.221 ( 0.000 0.000 -4.611) 4.611 7.239 ( 0.000 0.000 -6.349) 6.349 7.756 ( 0.000 0.000 -1.783) 1.783 8.281 ( 0.000 0.000 4.800) 4.800 8.303 ( 0.000 0.000 0.996) 0.996 8.699 ( 0.000 0.000 1.501) 1.501 8.699 ( 0.000 0.000 1.501) 1.501 8.774 ( 0.000 0.000 -5.289) 5.289 9.959 ( 0.000 0.000 3.286) 3.286 11.426 ( 0.000 0.000 2.029) 2.029 11.426 ( 0.000 0.000 2.029) 2.029 11.436 ( -0.000 -0.000 1.081) 1.081 12.532 ( 0.000 0.000 -0.539) 0.539 12.539 ( -0.000 -0.000 -1.090) 1.090 12.539 ( -0.000 -0.000 -1.090) 1.090 15.498 ( 0.000 0.000 -2.796) 2.796 16.186 ( 0.000 0.000 2.134) 2.134 16.212 ( 0.000 0.000 -0.458) 0.458 20.817 ( 0.000 0.000 -0.769) 0.769 20.838 ( -0.000 -0.000 -2.926) 2.926 20.838 ( 0.000 0.000 -2.926) 2.926 21.456 ( 0.000 0.000 2.646) 2.646 21.462 ( -0.000 -0.000 2.259) 2.259 21.462 ( 0.000 0.000 2.259) 2.259 22.704 ( 0.000 0.000 4.656) 4.656 22.825 ( 0.000 0.000 -7.344) 7.344 23.387 ( 0.000 0.000 0.520) 0.520 23.387 ( 0.000 0.000 0.520) 0.520 23.435 ( 0.000 0.000 -4.106) 4.106 24.066 ( 0.000 0.000 3.946) 3.946 24.369 ( 0.000 0.000 -4.019) 4.019 25.167 ( 0.000 0.000 3.068) 3.068 25.188 ( 0.000 0.000 0.799) 0.799 26.266 ( 0.000 0.000 6.437) 6.437 26.364 ( 0.000 0.000 -3.455) 3.455 26.364 ( 0.000 0.000 -3.455) 3.455 26.714 ( 0.000 0.000 0.797) 0.797 26.717 ( 0.000 0.000 0.415) 0.415 27.378 ( 0.000 0.000 -0.099) 0.099 27.378 ( 0.000 0.000 -0.099) 0.099 27.378 ( -0.000 -0.000 -0.162) 0.162 27.512 ( 0.000 0.000 0.096) 0.096 27.512 ( 0.000 0.000 0.096) 0.096 27.530 ( 0.000 0.000 -1.609) 1.609 29.297 ( 0.000 0.000 -0.085) 0.085 29.298 ( 0.000 0.000 -0.272) 0.272 29.381 ( 0.000 0.000 0.390) 0.390 34.406 ( 0.000 0.000 -0.013) 0.013 34.413 ( -0.000 -0.000 -0.678) 0.678 34.413 ( 0.000 0.000 -0.678) 0.678 35.059 ( 0.000 0.000 0.767) 0.767 35.059 ( 0.000 0.000 0.767) 0.767 35.072 ( 0.000 0.000 -0.535) 0.535 38.333 ( 0.000 0.000 0.158) 0.158 38.333 ( 0.000 0.000 0.158) 0.158 38.337 ( -0.000 -0.000 -0.263) 0.263 40.283 ( 0.000 0.000 0.476) 0.476 50.163 ( 0.000 0.000 -0.004) 0.004 50.206 ( 0.000 0.000 -4.539) 4.539 50.206 ( 0.000 0.000 -4.539) 4.539 51.323 ( 0.000 0.000 0.002) 0.002 51.366 ( 0.000 0.000 -4.535) 4.535 51.699 ( 0.000 0.000 8.955) 8.955 51.699 ( 0.000 0.000 8.955) 8.955 51.795 ( 0.000 0.000 -0.790) 0.790 53.168 ( 0.000 0.000 11.131) 11.131 54.097 ( 0.000 0.000 0.357) 0.357 54.097 ( 0.000 0.000 0.357) 0.357 54.116 ( -0.000 -0.000 -1.229) 1.229 54.218 ( 0.000 0.000 -0.027) 0.027 54.255 ( -0.000 -0.000 -3.699) 3.699 54.255 ( 0.000 0.000 -3.699) 3.699 54.894 ( 0.000 0.000 -0.939) 0.939 54.894 ( 0.000 0.000 -0.939) 0.939 54.940 ( -0.000 -0.000 -5.490) 5.490 ======================= Grid point 412 (35/35) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 8.24e-05 8.24e-05 8.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.517 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.730 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 11.447 ( 0.000 0.000 0.000) 0.000 11.447 ( 0.000 0.000 0.000) 0.000 11.447 ( 0.000 0.000 0.000) 0.000 12.527 ( 0.000 0.000 0.000) 0.000 12.527 ( 0.000 0.000 0.000) 0.000 12.527 ( 0.000 0.000 0.000) 0.000 15.470 ( 0.000 0.000 0.000) 0.000 16.207 ( 0.000 0.000 0.000) 0.000 16.207 ( 0.000 0.000 0.000) 0.000 20.809 ( 0.000 0.000 0.000) 0.000 20.809 ( 0.000 0.000 0.000) 0.000 20.809 ( 0.000 0.000 0.000) 0.000 21.484 ( 0.000 0.000 0.000) 0.000 21.484 ( 0.000 0.000 0.000) 0.000 21.484 ( 0.000 0.000 0.000) 0.000 22.753 ( 0.000 0.000 0.000) 0.000 22.753 ( 0.000 0.000 0.000) 0.000 23.392 ( 0.000 0.000 0.000) 0.000 23.392 ( 0.000 0.000 0.000) 0.000 23.392 ( 0.000 0.000 0.000) 0.000 24.103 ( 0.000 0.000 0.000) 0.000 24.330 ( 0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 26.330 ( 0.000 0.000 0.000) 0.000 26.330 ( 0.000 0.000 0.000) 0.000 26.330 ( 0.000 0.000 0.000) 0.000 26.722 ( 0.000 0.000 0.000) 0.000 26.722 ( 0.000 0.000 0.000) 0.000 27.377 ( 0.000 0.000 0.000) 0.000 27.377 ( 0.000 0.000 0.000) 0.000 27.377 ( 0.000 0.000 0.000) 0.000 27.513 ( 0.000 0.000 0.000) 0.000 27.513 ( 0.000 0.000 0.000) 0.000 27.513 ( 0.000 0.000 0.000) 0.000 29.296 ( 0.000 0.000 0.000) 0.000 29.296 ( 0.000 0.000 0.000) 0.000 29.384 ( 0.000 0.000 0.000) 0.000 34.406 ( 0.000 0.000 0.000) 0.000 34.406 ( 0.000 0.000 0.000) 0.000 34.406 ( 0.000 0.000 0.000) 0.000 35.067 ( 0.000 0.000 0.000) 0.000 35.067 ( 0.000 0.000 0.000) 0.000 35.067 ( 0.000 0.000 0.000) 0.000 38.334 ( 0.000 0.000 0.000) 0.000 38.334 ( 0.000 0.000 0.000) 0.000 38.334 ( 0.000 0.000 0.000) 0.000 40.288 ( 0.000 0.000 0.000) 0.000 50.163 ( 0.000 0.000 0.000) 0.000 50.163 ( 0.000 0.000 0.000) 0.000 50.163 ( 0.000 0.000 0.000) 0.000 51.323 ( 0.000 0.000 0.000) 0.000 51.323 ( 0.000 0.000 0.000) 0.000 51.787 ( 0.000 0.000 0.000) 0.000 51.787 ( 0.000 0.000 0.000) 0.000 51.787 ( 0.000 0.000 0.000) 0.000 53.281 ( 0.000 0.000 0.000) 0.000 54.100 ( 0.000 0.000 0.000) 0.000 54.100 ( 0.000 0.000 0.000) 0.000 54.100 ( 0.000 0.000 0.000) 0.000 54.218 ( 0.000 0.000 0.000) 0.000 54.218 ( 0.000 0.000 0.000) 0.000 54.218 ( 0.000 0.000 0.000) 0.000 54.885 ( 0.000 0.000 0.000) 0.000 54.885 ( 0.000 0.000 0.000) 0.000 54.885 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/50688 10.0 2361.261 2361.261 2361.261 -0.000 -0.000 0.000 3/50688 20.0 615.053 615.053 615.053 -0.000 -0.000 0.000 3/50688 30.0 144.126 144.126 144.126 0.000 0.000 0.000 3/50688 40.0 62.327 62.327 62.327 0.000 0.000 0.000 3/50688 50.0 35.608 35.608 35.608 0.000 0.000 0.000 3/50688 60.0 23.685 23.685 23.685 0.000 0.000 0.000 3/50688 70.0 17.324 17.324 17.324 0.000 0.000 0.000 3/50688 80.0 13.502 13.502 13.502 0.000 0.000 0.000 3/50688 90.0 10.999 10.999 10.999 0.000 0.000 0.000 3/50688 100.0 9.253 9.253 9.253 0.000 0.000 0.000 3/50688 110.0 7.974 7.974 7.974 0.000 0.000 0.000 3/50688 120.0 7.000 7.000 7.000 0.000 0.000 0.000 3/50688 130.0 6.235 6.235 6.235 0.000 0.000 0.000 3/50688 140.0 5.618 5.618 5.618 0.000 0.000 0.000 3/50688 150.0 5.111 5.111 5.111 0.000 0.000 0.000 3/50688 160.0 4.685 4.685 4.685 0.000 0.000 0.000 3/50688 170.0 4.324 4.324 4.324 0.000 0.000 0.000 3/50688 180.0 4.013 4.013 4.013 0.000 0.000 0.000 3/50688 190.0 3.742 3.742 3.742 0.000 0.000 0.000 3/50688 200.0 3.504 3.504 3.504 0.000 0.000 0.000 3/50688 210.0 3.294 3.294 3.294 0.000 0.000 0.000 3/50688 220.0 3.106 3.106 3.106 0.000 0.000 0.000 3/50688 230.0 2.938 2.938 2.938 0.000 0.000 0.000 3/50688 240.0 2.786 2.786 2.786 0.000 0.000 0.000 3/50688 250.0 2.649 2.649 2.649 0.000 0.000 0.000 3/50688 260.0 2.524 2.524 2.524 0.000 0.000 0.000 3/50688 270.0 2.411 2.411 2.411 0.000 0.000 0.000 3/50688 280.0 2.306 2.306 2.306 0.000 0.000 0.000 3/50688 290.0 2.210 2.210 2.210 0.000 0.000 0.000 3/50688 300.0 2.122 2.122 2.122 0.000 0.000 0.000 3/50688 310.0 2.040 2.040 2.040 0.000 0.000 0.000 3/50688 320.0 1.965 1.965 1.965 0.000 0.000 0.000 3/50688 330.0 1.894 1.894 1.894 0.000 0.000 0.000 3/50688 340.0 1.829 1.829 1.829 0.000 0.000 0.000 3/50688 350.0 1.768 1.768 1.768 0.000 0.000 0.000 3/50688 360.0 1.710 1.710 1.710 0.000 0.000 0.000 3/50688 370.0 1.657 1.657 1.657 0.000 0.000 0.000 3/50688 380.0 1.607 1.607 1.607 0.000 0.000 0.000 3/50688 390.0 1.559 1.559 1.559 0.000 0.000 0.000 3/50688 400.0 1.515 1.515 1.515 0.000 0.000 0.000 3/50688 410.0 1.473 1.473 1.473 0.000 0.000 0.000 3/50688 420.0 1.433 1.433 1.433 0.000 0.000 0.000 3/50688 430.0 1.396 1.396 1.396 0.000 0.000 0.000 3/50688 440.0 1.360 1.360 1.360 0.000 0.000 0.000 3/50688 450.0 1.326 1.326 1.326 0.000 0.000 0.000 3/50688 460.0 1.294 1.294 1.294 0.000 0.000 0.000 3/50688 470.0 1.264 1.264 1.264 0.000 0.000 0.000 3/50688 480.0 1.235 1.235 1.235 0.000 0.000 0.000 3/50688 490.0 1.207 1.207 1.207 0.000 0.000 0.000 3/50688 500.0 1.181 1.181 1.181 0.000 0.000 0.000 3/50688 510.0 1.156 1.156 1.156 0.000 0.000 0.000 3/50688 520.0 1.131 1.131 1.131 0.000 0.000 0.000 3/50688 530.0 1.108 1.108 1.108 0.000 0.000 0.000 3/50688 540.0 1.086 1.086 1.086 0.000 0.000 0.000 3/50688 550.0 1.065 1.065 1.065 0.000 0.000 0.000 3/50688 560.0 1.045 1.045 1.045 0.000 0.000 0.000 3/50688 570.0 1.025 1.025 1.025 0.000 0.000 0.000 3/50688 580.0 1.006 1.006 1.006 0.000 0.000 0.000 3/50688 590.0 0.988 0.988 0.988 0.000 0.000 0.000 3/50688 600.0 0.971 0.971 0.971 0.000 0.000 0.000 3/50688 610.0 0.954 0.954 0.954 0.000 0.000 0.000 3/50688 620.0 0.938 0.938 0.938 0.000 0.000 0.000 3/50688 630.0 0.922 0.922 0.922 0.000 0.000 0.000 3/50688 640.0 0.907 0.907 0.907 0.000 0.000 0.000 3/50688 650.0 0.892 0.892 0.892 0.000 0.000 0.000 3/50688 660.0 0.878 0.878 0.878 0.000 0.000 0.000 3/50688 670.0 0.864 0.864 0.864 0.000 0.000 0.000 3/50688 680.0 0.851 0.851 0.851 0.000 0.000 0.000 3/50688 690.0 0.838 0.838 0.838 0.000 0.000 0.000 3/50688 700.0 0.826 0.826 0.826 0.000 0.000 0.000 3/50688 710.0 0.814 0.814 0.814 0.000 0.000 0.000 3/50688 720.0 0.802 0.802 0.802 0.000 0.000 0.000 3/50688 730.0 0.791 0.791 0.791 0.000 0.000 0.000 3/50688 740.0 0.780 0.780 0.780 0.000 0.000 0.000 3/50688 750.0 0.769 0.769 0.769 0.000 0.000 0.000 3/50688 760.0 0.759 0.759 0.759 0.000 0.000 0.000 3/50688 770.0 0.749 0.749 0.749 0.000 0.000 0.000 3/50688 780.0 0.739 0.739 0.739 0.000 0.000 0.000 3/50688 790.0 0.729 0.729 0.729 0.000 0.000 0.000 3/50688 800.0 0.720 0.720 0.720 0.000 0.000 0.000 3/50688 810.0 0.711 0.711 0.711 0.000 0.000 0.000 3/50688 820.0 0.702 0.702 0.702 0.000 0.000 0.000 3/50688 830.0 0.694 0.694 0.694 0.000 0.000 0.000 3/50688 840.0 0.685 0.685 0.685 0.000 0.000 0.000 3/50688 850.0 0.677 0.677 0.677 0.000 0.000 0.000 3/50688 860.0 0.669 0.669 0.669 0.000 0.000 0.000 3/50688 870.0 0.661 0.661 0.661 0.000 0.000 0.000 3/50688 880.0 0.654 0.654 0.654 0.000 0.000 0.000 3/50688 890.0 0.646 0.646 0.646 0.000 0.000 0.000 3/50688 900.0 0.639 0.639 0.639 0.000 0.000 0.000 3/50688 910.0 0.632 0.632 0.632 0.000 0.000 0.000 3/50688 920.0 0.625 0.625 0.625 0.000 0.000 0.000 3/50688 930.0 0.618 0.618 0.618 0.000 0.000 0.000 3/50688 940.0 0.612 0.612 0.612 0.000 0.000 0.000 3/50688 950.0 0.605 0.605 0.605 0.000 0.000 0.000 3/50688 960.0 0.599 0.599 0.599 0.000 0.000 0.000 3/50688 970.0 0.593 0.593 0.593 0.000 0.000 0.000 3/50688 980.0 0.587 0.587 0.587 0.000 0.000 0.000 3/50688 990.0 0.581 0.581 0.581 0.000 0.000 0.000 3/50688 1000.0 0.575 0.575 0.575 0.000 0.000 0.000 3/50688 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:18:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|