----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:33:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2mc (105) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.600806380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.600806380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): *1 P 0.24746161553691 0.23156969060325 0.75704288968431 30.974 2 P 0.75253838446309 0.76843030939675 0.75704288968431 30.974 3 P 0.23156969060325 0.75253838446309 0.25704288968431 30.974 4 P 0.76843030939675 0.24746161553691 0.25704288968431 30.974 5 P 0.75253838446309 0.23156969060325 0.75704288968431 30.974 6 P 0.23156969060325 0.24746161553691 0.25704288968431 30.974 7 P 0.76843030939675 0.75253838446309 0.25704288968431 30.974 8 P 0.24746161553691 0.76843030939675 0.75704288968431 30.974 *9 Ge 0.50000000000000 0.16651165959111 0.61469588400115 72.640 10 Ge 0.83348834040889 0.50000000000000 0.11469588400115 72.640 11 Ge 0.16651165959111 0.50000000000000 0.11469588400115 72.640 12 Ge 0.50000000000000 0.83348834040889 0.61469588400115 72.640 *13 Ge 0.50000000000000 0.33148290510468 0.36458184056522 72.640 14 Ge 0.33148290510468 0.50000000000000 0.86458184056522 72.640 15 Ge 0.66851709489532 0.50000000000000 0.86458184056522 72.640 16 Ge 0.50000000000000 0.66851709489532 0.36458184056522 72.640 *17 Ba 0.00000000000000 0.50000000000000 0.52678694122771 137.327 18 Ba 0.50000000000000 0.00000000000000 0.02678694122771 137.327 *19 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 20 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.600806380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.600806380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): *1 P 0.24746161553691 0.23156969060325 0.75704288968431 30.974 > 1 2 P 0.75253838446309 0.76843030939675 0.75704288968431 30.974 > 2 3 P 0.23156969060325 0.75253838446309 0.25704288968431 30.974 > 3 4 P 0.76843030939675 0.24746161553691 0.25704288968431 30.974 > 4 5 P 0.75253838446309 0.23156969060325 0.75704288968431 30.974 > 5 6 P 0.23156969060325 0.24746161553691 0.25704288968431 30.974 > 6 7 P 0.76843030939675 0.75253838446309 0.25704288968431 30.974 > 7 8 P 0.24746161553691 0.76843030939675 0.75704288968431 30.974 > 8 *9 Ge 0.50000000000000 0.16651165959111 0.61469588400115 72.640 > 9 10 Ge 0.83348834040889 0.50000000000000 0.11469588400115 72.640 > 10 11 Ge 0.16651165959111 0.50000000000000 0.11469588400115 72.640 > 11 12 Ge 0.50000000000000 0.83348834040889 0.61469588400115 72.640 > 12 *13 Ge 0.50000000000000 0.33148290510468 0.36458184056522 72.640 > 13 14 Ge 0.33148290510468 0.50000000000000 0.86458184056522 72.640 > 14 15 Ge 0.66851709489532 0.50000000000000 0.86458184056522 72.640 > 15 16 Ge 0.50000000000000 0.66851709489532 0.36458184056522 72.640 > 16 *17 Ba 0.00000000000000 0.50000000000000 0.52678694122771 137.327 > 17 18 Ba 0.50000000000000 0.00000000000000 0.02678694122771 137.327 > 18 *19 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 > 19 20 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.201612760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.201612760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): *1 P 0.12373080776846 0.11578484530163 0.75704288968431 30.974 > 1 2 P 0.62373080776846 0.11578484530163 0.75704288968431 30.974 > 1 3 P 0.12373080776846 0.61578484530163 0.75704288968431 30.974 > 1 4 P 0.62373080776846 0.61578484530163 0.75704288968431 30.974 > 1 5 P 0.37626919223154 0.38421515469838 0.75704288968431 30.974 > 2 6 P 0.87626919223154 0.38421515469838 0.75704288968431 30.974 > 2 7 P 0.37626919223154 0.88421515469837 0.75704288968431 30.974 > 2 8 P 0.87626919223154 0.88421515469837 0.75704288968431 30.974 > 2 9 P 0.11578484530163 0.37626919223154 0.25704288968431 30.974 > 3 10 P 0.61578484530163 0.37626919223154 0.25704288968431 30.974 > 3 11 P 0.11578484530163 0.87626919223154 0.25704288968431 30.974 > 3 12 P 0.61578484530163 0.87626919223154 0.25704288968431 30.974 > 3 13 P 0.38421515469838 0.12373080776846 0.25704288968431 30.974 > 4 14 P 0.88421515469837 0.12373080776846 0.25704288968431 30.974 > 4 15 P 0.38421515469838 0.62373080776846 0.25704288968431 30.974 > 4 16 P 0.88421515469837 0.62373080776846 0.25704288968431 30.974 > 4 17 P 0.37626919223154 0.11578484530163 0.75704288968431 30.974 > 5 18 P 0.87626919223154 0.11578484530163 0.75704288968431 30.974 > 5 19 P 0.37626919223154 0.61578484530163 0.75704288968431 30.974 > 5 20 P 0.87626919223154 0.61578484530163 0.75704288968431 30.974 > 5 21 P 0.11578484530163 0.12373080776846 0.25704288968431 30.974 > 6 22 P 0.61578484530163 0.12373080776846 0.25704288968431 30.974 > 6 23 P 0.11578484530163 0.62373080776846 0.25704288968431 30.974 > 6 24 P 0.61578484530163 0.62373080776846 0.25704288968431 30.974 > 6 25 P 0.38421515469838 0.37626919223154 0.25704288968431 30.974 > 7 26 P 0.88421515469837 0.37626919223154 0.25704288968431 30.974 > 7 27 P 0.38421515469838 0.87626919223154 0.25704288968431 30.974 > 7 28 P 0.88421515469837 0.87626919223154 0.25704288968431 30.974 > 7 29 P 0.12373080776846 0.38421515469838 0.75704288968431 30.974 > 8 30 P 0.62373080776846 0.38421515469838 0.75704288968431 30.974 > 8 31 P 0.12373080776846 0.88421515469837 0.75704288968431 30.974 > 8 32 P 0.62373080776846 0.88421515469837 0.75704288968431 30.974 > 8 *33 Ge 0.25000000000000 0.08325582979555 0.61469588400115 72.640 > 9 34 Ge 0.75000000000000 0.08325582979555 0.61469588400115 72.640 > 9 35 Ge 0.25000000000000 0.58325582979555 0.61469588400115 72.640 > 9 36 Ge 0.75000000000000 0.58325582979555 0.61469588400115 72.640 > 9 37 Ge 0.41674417020445 0.25000000000000 0.11469588400115 72.640 > 10 38 Ge 0.91674417020445 0.25000000000000 0.11469588400115 72.640 > 10 39 Ge 0.41674417020445 0.75000000000000 0.11469588400115 72.640 > 10 40 Ge 0.91674417020445 0.75000000000000 0.11469588400115 72.640 > 10 41 Ge 0.08325582979555 0.25000000000000 0.11469588400115 72.640 > 11 42 Ge 0.58325582979555 0.25000000000000 0.11469588400115 72.640 > 11 43 Ge 0.08325582979555 0.75000000000000 0.11469588400115 72.640 > 11 44 Ge 0.58325582979555 0.75000000000000 0.11469588400115 72.640 > 11 45 Ge 0.25000000000000 0.41674417020445 0.61469588400115 72.640 > 12 46 Ge 0.75000000000000 0.41674417020445 0.61469588400115 72.640 > 12 47 Ge 0.25000000000000 0.91674417020445 0.61469588400115 72.640 > 12 48 Ge 0.75000000000000 0.91674417020445 0.61469588400115 72.640 > 12 *49 Ge 0.25000000000000 0.16574145255234 0.36458184056522 72.640 > 13 50 Ge 0.75000000000000 0.16574145255234 0.36458184056522 72.640 > 13 51 Ge 0.25000000000000 0.66574145255234 0.36458184056522 72.640 > 13 52 Ge 0.75000000000000 0.66574145255234 0.36458184056522 72.640 > 13 53 Ge 0.16574145255234 0.25000000000000 0.86458184056522 72.640 > 14 54 Ge 0.66574145255234 0.25000000000000 0.86458184056522 72.640 > 14 55 Ge 0.16574145255234 0.75000000000000 0.86458184056522 72.640 > 14 56 Ge 0.66574145255234 0.75000000000000 0.86458184056522 72.640 > 14 57 Ge 0.33425854744766 0.25000000000000 0.86458184056522 72.640 > 15 58 Ge 0.83425854744766 0.25000000000000 0.86458184056522 72.640 > 15 59 Ge 0.33425854744766 0.75000000000000 0.86458184056522 72.640 > 15 60 Ge 0.83425854744766 0.75000000000000 0.86458184056522 72.640 > 15 61 Ge 0.25000000000000 0.33425854744766 0.36458184056522 72.640 > 16 62 Ge 0.75000000000000 0.33425854744766 0.36458184056522 72.640 > 16 63 Ge 0.25000000000000 0.83425854744766 0.36458184056522 72.640 > 16 64 Ge 0.75000000000000 0.83425854744766 0.36458184056522 72.640 > 16 *65 Ba 0.00000000000000 0.25000000000000 0.52678694122771 137.327 > 17 66 Ba 0.50000000000000 0.25000000000000 0.52678694122771 137.327 > 17 67 Ba 0.00000000000000 0.75000000000000 0.52678694122771 137.327 > 17 68 Ba 0.50000000000000 0.75000000000000 0.52678694122771 137.327 > 17 69 Ba 0.25000000000000 0.00000000000000 0.02678694122771 137.327 > 18 70 Ba 0.75000000000000 0.00000000000000 0.02678694122771 137.327 > 18 71 Ba 0.25000000000000 0.50000000000000 0.02678694122771 137.327 > 18 72 Ba 0.75000000000000 0.50000000000000 0.02678694122771 137.327 > 18 *73 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 > 19 74 Ba 0.50000000000000 0.00000000000000 0.49888605090231 137.327 > 19 75 Ba 0.00000000000000 0.50000000000000 0.49888605090231 137.327 > 19 76 Ba 0.50000000000000 0.50000000000000 0.49888605090231 137.327 > 19 77 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 > 20 78 Ba 0.50000000000000 0.00000000000000 0.99888605090231 137.327 > 20 79 Ba 0.00000000000000 0.50000000000000 0.99888605090231 137.327 > 20 80 Ba 0.50000000000000 0.50000000000000 0.99888605090231 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.2351208 0.0000000 0.0000000 0.0000000 15.2351208 0.0000000 0.0000000 0.0000000 13.3740461 -------------------------- Born effective charges -------------------------- 1 P -2.8088090 -0.2670528 0.3968602 -0.7207386 -3.2227521 -0.5372035 0.3262349 -0.2614844 -2.7633176 2 P -2.8088090 -0.2670528 -0.3968602 -0.7207386 -3.2227521 0.5372035 -0.3262349 0.2614844 -2.7633176 3 P -3.2227521 0.7207386 -0.5372035 0.2670528 -2.8088090 -0.3968602 -0.2614844 -0.3262349 -2.7633176 4 P -3.2227521 0.7207386 0.5372035 0.2670528 -2.8088090 0.3968602 0.2614844 0.3262349 -2.7633176 5 P -2.8088090 0.2670528 -0.3968602 0.7207386 -3.2227521 -0.5372035 -0.3262349 -0.2614844 -2.7633176 6 P -3.2227521 -0.7207386 -0.5372035 -0.2670528 -2.8088090 0.3968602 -0.2614844 0.3262349 -2.7633176 7 P -3.2227521 -0.7207386 0.5372035 -0.2670528 -2.8088090 -0.3968602 0.2614844 -0.3262349 -2.7633176 8 P -2.8088090 0.2670528 0.3968602 0.7207386 -3.2227521 0.5372035 0.3262349 0.2614844 -2.7633176 9 Ge 0.9683735 0.0000000 0.0000000 -0.0000000 1.2490638 0.1987635 0.0000000 -0.0697987 1.2497755 10 Ge 1.2490638 0.0000000 -0.1987635 -0.0000000 0.9683735 0.0000000 0.0697987 0.0000000 1.2497755 11 Ge 1.2490638 0.0000000 0.1987635 -0.0000000 0.9683735 0.0000000 -0.0697987 0.0000000 1.2497755 12 Ge 0.9683735 0.0000000 0.0000000 -0.0000000 1.2490638 -0.1987635 0.0000000 0.0697987 1.2497755 13 Ge 2.4713326 0.0000000 0.0000000 -0.0000000 0.4012576 -0.7354686 0.0000000 0.5055821 1.0292530 14 Ge 0.4012576 0.0000000 -0.7354686 -0.0000000 2.4713326 0.0000000 0.5055821 0.0000000 1.0292530 15 Ge 0.4012576 0.0000000 0.7354686 -0.0000000 2.4713326 0.0000000 -0.5055821 0.0000000 1.0292530 16 Ge 2.4713326 0.0000000 0.0000000 -0.0000000 0.4012576 0.7354686 0.0000000 -0.5055821 1.0292530 17 Ba 3.8017953 0.0000000 0.0000000 -0.0000000 2.3570933 0.0000000 0.0000000 0.0000000 3.5043754 18 Ba 2.3570933 0.0000000 0.0000000 -0.0000000 3.8017953 0.0000000 0.0000000 0.0000000 3.5043754 19 Ba 3.8056413 0.0000000 0.0000000 -0.0000000 3.9816593 0.0000000 0.0000000 0.0000000 2.9908379 20 Ba 3.9816593 0.0000000 0.0000000 -0.0000000 3.8056413 0.0000000 0.0000000 0.0000000 2.9908379 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 993 Number of blocks in projector: 993 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 277 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (993, 968), data: False |-- (144, 139), data: True |-- (178, 176), data: True |-- (277, 267), data: True |-- (394, 386), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 0.283 Solver_block: 200 / 320 - Time: 0.287 Solver_block: 300 / 320 - Time: 0.286 Solver_block: 320 / 320 - Time: 0.091 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.966 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 993 Number of blocks in projector: 993 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 277 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (993, 968), data: False |-- (144, 139), data: True |-- (178, 176), data: True |-- (277, 267), data: True |-- (394, 386), 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 06:33:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2mc (105) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.600806380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.600806380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): 1 P 0.24746161553691 0.23156969060325 0.75704288968431 30.974 2 P 0.75253838446309 0.76843030939675 0.75704288968431 30.974 3 P 0.23156969060325 0.75253838446309 0.25704288968431 30.974 4 P 0.76843030939675 0.24746161553691 0.25704288968431 30.974 5 P 0.75253838446309 0.23156969060325 0.75704288968431 30.974 6 P 0.23156969060325 0.24746161553691 0.25704288968431 30.974 7 P 0.76843030939675 0.75253838446309 0.25704288968431 30.974 8 P 0.24746161553691 0.76843030939675 0.75704288968431 30.974 9 Ge 0.50000000000000 0.16651165959111 0.61469588400115 72.640 10 Ge 0.83348834040889 0.50000000000000 0.11469588400115 72.640 11 Ge 0.16651165959111 0.50000000000000 0.11469588400115 72.640 12 Ge 0.50000000000000 0.83348834040889 0.61469588400115 72.640 13 Ge 0.50000000000000 0.33148290510468 0.36458184056522 72.640 14 Ge 0.33148290510468 0.50000000000000 0.86458184056522 72.640 15 Ge 0.66851709489532 0.50000000000000 0.86458184056522 72.640 16 Ge 0.50000000000000 0.66851709489532 0.36458184056522 72.640 17 Ba 0.00000000000000 0.50000000000000 0.52678694122771 137.327 18 Ba 0.50000000000000 0.00000000000000 0.02678694122771 137.327 19 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 20 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.201612760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.201612760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): 1 P 0.12373080776846 0.11578484530163 0.75704288968431 30.974 > 1 2 P 0.62373080776846 0.11578484530163 0.75704288968431 30.974 > 1 3 P 0.12373080776846 0.61578484530163 0.75704288968431 30.974 > 1 4 P 0.62373080776846 0.61578484530163 0.75704288968431 30.974 > 1 5 P 0.37626919223154 0.38421515469838 0.75704288968431 30.974 > 5 6 P 0.87626919223154 0.38421515469838 0.75704288968431 30.974 > 5 7 P 0.37626919223154 0.88421515469837 0.75704288968431 30.974 > 5 8 P 0.87626919223154 0.88421515469837 0.75704288968431 30.974 > 5 9 P 0.11578484530163 0.37626919223154 0.25704288968431 30.974 > 9 10 P 0.61578484530163 0.37626919223154 0.25704288968431 30.974 > 9 11 P 0.11578484530163 0.87626919223154 0.25704288968431 30.974 > 9 12 P 0.61578484530163 0.87626919223154 0.25704288968431 30.974 > 9 13 P 0.38421515469838 0.12373080776846 0.25704288968431 30.974 > 13 14 P 0.88421515469837 0.12373080776846 0.25704288968431 30.974 > 13 15 P 0.38421515469838 0.62373080776846 0.25704288968431 30.974 > 13 16 P 0.88421515469837 0.62373080776846 0.25704288968431 30.974 > 13 17 P 0.37626919223154 0.11578484530163 0.75704288968431 30.974 > 17 18 P 0.87626919223154 0.11578484530163 0.75704288968431 30.974 > 17 19 P 0.37626919223154 0.61578484530163 0.75704288968431 30.974 > 17 20 P 0.87626919223154 0.61578484530163 0.75704288968431 30.974 > 17 21 P 0.11578484530163 0.12373080776846 0.25704288968431 30.974 > 21 22 P 0.61578484530163 0.12373080776846 0.25704288968431 30.974 > 21 23 P 0.11578484530163 0.62373080776846 0.25704288968431 30.974 > 21 24 P 0.61578484530163 0.62373080776846 0.25704288968431 30.974 > 21 25 P 0.38421515469838 0.37626919223154 0.25704288968431 30.974 > 25 26 P 0.88421515469837 0.37626919223154 0.25704288968431 30.974 > 25 27 P 0.38421515469838 0.87626919223154 0.25704288968431 30.974 > 25 28 P 0.88421515469837 0.87626919223154 0.25704288968431 30.974 > 25 29 P 0.12373080776846 0.38421515469838 0.75704288968431 30.974 > 29 30 P 0.62373080776846 0.38421515469838 0.75704288968431 30.974 > 29 31 P 0.12373080776846 0.88421515469837 0.75704288968431 30.974 > 29 32 P 0.62373080776846 0.88421515469837 0.75704288968431 30.974 > 29 33 Ge 0.25000000000000 0.08325582979555 0.61469588400115 72.640 > 33 34 Ge 0.75000000000000 0.08325582979555 0.61469588400115 72.640 > 33 35 Ge 0.25000000000000 0.58325582979555 0.61469588400115 72.640 > 33 36 Ge 0.75000000000000 0.58325582979555 0.61469588400115 72.640 > 33 37 Ge 0.41674417020445 0.25000000000000 0.11469588400115 72.640 > 37 38 Ge 0.91674417020445 0.25000000000000 0.11469588400115 72.640 > 37 39 Ge 0.41674417020445 0.75000000000000 0.11469588400115 72.640 > 37 40 Ge 0.91674417020445 0.75000000000000 0.11469588400115 72.640 > 37 41 Ge 0.08325582979555 0.25000000000000 0.11469588400115 72.640 > 41 42 Ge 0.58325582979555 0.25000000000000 0.11469588400115 72.640 > 41 43 Ge 0.08325582979555 0.75000000000000 0.11469588400115 72.640 > 41 44 Ge 0.58325582979555 0.75000000000000 0.11469588400115 72.640 > 41 45 Ge 0.25000000000000 0.41674417020445 0.61469588400115 72.640 > 45 46 Ge 0.75000000000000 0.41674417020445 0.61469588400115 72.640 > 45 47 Ge 0.25000000000000 0.91674417020445 0.61469588400115 72.640 > 45 48 Ge 0.75000000000000 0.91674417020445 0.61469588400115 72.640 > 45 49 Ge 0.25000000000000 0.16574145255234 0.36458184056522 72.640 > 49 50 Ge 0.75000000000000 0.16574145255234 0.36458184056522 72.640 > 49 51 Ge 0.25000000000000 0.66574145255234 0.36458184056522 72.640 > 49 52 Ge 0.75000000000000 0.66574145255234 0.36458184056522 72.640 > 49 53 Ge 0.16574145255234 0.25000000000000 0.86458184056522 72.640 > 53 54 Ge 0.66574145255234 0.25000000000000 0.86458184056522 72.640 > 53 55 Ge 0.16574145255234 0.75000000000000 0.86458184056522 72.640 > 53 56 Ge 0.66574145255234 0.75000000000000 0.86458184056522 72.640 > 53 57 Ge 0.33425854744766 0.25000000000000 0.86458184056522 72.640 > 57 58 Ge 0.83425854744766 0.25000000000000 0.86458184056522 72.640 > 57 59 Ge 0.33425854744766 0.75000000000000 0.86458184056522 72.640 > 57 60 Ge 0.83425854744766 0.75000000000000 0.86458184056522 72.640 > 57 61 Ge 0.25000000000000 0.33425854744766 0.36458184056522 72.640 > 61 62 Ge 0.75000000000000 0.33425854744766 0.36458184056522 72.640 > 61 63 Ge 0.25000000000000 0.83425854744766 0.36458184056522 72.640 > 61 64 Ge 0.75000000000000 0.83425854744766 0.36458184056522 72.640 > 61 65 Ba 0.00000000000000 0.25000000000000 0.52678694122771 137.327 > 65 66 Ba 0.50000000000000 0.25000000000000 0.52678694122771 137.327 > 65 67 Ba 0.00000000000000 0.75000000000000 0.52678694122771 137.327 > 65 68 Ba 0.50000000000000 0.75000000000000 0.52678694122771 137.327 > 65 69 Ba 0.25000000000000 0.00000000000000 0.02678694122771 137.327 > 69 70 Ba 0.75000000000000 0.00000000000000 0.02678694122771 137.327 > 69 71 Ba 0.25000000000000 0.50000000000000 0.02678694122771 137.327 > 69 72 Ba 0.75000000000000 0.50000000000000 0.02678694122771 137.327 > 69 73 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.49888605090231 137.327 > 73 75 Ba 0.00000000000000 0.50000000000000 0.49888605090231 137.327 > 73 76 Ba 0.50000000000000 0.50000000000000 0.49888605090231 137.327 > 73 77 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 > 77 78 Ba 0.50000000000000 0.00000000000000 0.99888605090231 137.327 > 77 79 Ba 0.00000000000000 0.50000000000000 0.99888605090231 137.327 > 77 80 Ba 0.50000000000000 0.50000000000000 0.99888605090231 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.2351208 0.0000000 0.0000000 0.0000000 15.2351208 0.0000000 0.0000000 0.0000000 13.3740461 -------------------------- Born effective charges -------------------------- 1 P -2.8088090 -0.2670528 0.3968602 -0.7207386 -3.2227521 -0.5372035 0.3262349 -0.2614844 -2.7633176 2 P -2.8088090 -0.2670528 -0.3968602 -0.7207386 -3.2227521 0.5372035 -0.3262349 0.2614844 -2.7633176 3 P -3.2227521 0.7207386 -0.5372035 0.2670528 -2.8088090 -0.3968602 -0.2614844 -0.3262349 -2.7633176 4 P -3.2227521 0.7207386 0.5372035 0.2670528 -2.8088090 0.3968602 0.2614844 0.3262349 -2.7633176 5 P -2.8088090 0.2670528 -0.3968602 0.7207386 -3.2227521 -0.5372035 -0.3262349 -0.2614844 -2.7633176 6 P -3.2227521 -0.7207386 -0.5372035 -0.2670528 -2.8088090 0.3968602 -0.2614844 0.3262349 -2.7633176 7 P -3.2227521 -0.7207386 0.5372035 -0.2670528 -2.8088090 -0.3968602 0.2614844 -0.3262349 -2.7633176 8 P -2.8088090 0.2670528 0.3968602 0.7207386 -3.2227521 0.5372035 0.3262349 0.2614844 -2.7633176 9 Ge 0.9683735 0.0000000 0.0000000 -0.0000000 1.2490638 0.1987635 0.0000000 -0.0697987 1.2497755 10 Ge 1.2490638 0.0000000 -0.1987635 -0.0000000 0.9683735 0.0000000 0.0697987 0.0000000 1.2497755 11 Ge 1.2490638 0.0000000 0.1987635 -0.0000000 0.9683735 0.0000000 -0.0697987 0.0000000 1.2497755 12 Ge 0.9683735 0.0000000 0.0000000 -0.0000000 1.2490638 -0.1987635 0.0000000 0.0697987 1.2497755 13 Ge 2.4713326 0.0000000 0.0000000 -0.0000000 0.4012576 -0.7354686 0.0000000 0.5055821 1.0292530 14 Ge 0.4012576 0.0000000 -0.7354686 -0.0000000 2.4713326 0.0000000 0.5055821 0.0000000 1.0292530 15 Ge 0.4012576 0.0000000 0.7354686 -0.0000000 2.4713326 0.0000000 -0.5055821 0.0000000 1.0292530 16 Ge 2.4713326 0.0000000 0.0000000 -0.0000000 0.4012576 0.7354686 0.0000000 -0.5055821 1.0292530 17 Ba 3.8017953 0.0000000 0.0000000 -0.0000000 2.3570933 0.0000000 0.0000000 0.0000000 3.5043754 18 Ba 2.3570933 0.0000000 0.0000000 -0.0000000 3.8017953 0.0000000 0.0000000 0.0000000 3.5043754 19 Ba 3.8056413 0.0000000 0.0000000 -0.0000000 3.9816593 0.0000000 0.0000000 0.0000000 2.9908379 20 Ba 3.9816593 0.0000000 0.0000000 -0.0000000 3.8056413 0.0000000 0.0000000 0.0000000 2.9908379 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 06:33:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:43]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2mc (105) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.600806380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.600806380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): 1 P 0.24746161553691 0.23156969060325 0.75704288968431 30.974 2 P 0.75253838446309 0.76843030939675 0.75704288968431 30.974 3 P 0.23156969060325 0.75253838446309 0.25704288968431 30.974 4 P 0.76843030939675 0.24746161553691 0.25704288968431 30.974 5 P 0.75253838446309 0.23156969060325 0.75704288968431 30.974 6 P 0.23156969060325 0.24746161553691 0.25704288968431 30.974 7 P 0.76843030939675 0.75253838446309 0.25704288968431 30.974 8 P 0.24746161553691 0.76843030939675 0.75704288968431 30.974 9 Ge 0.50000000000000 0.16651165959111 0.61469588400115 72.640 10 Ge 0.83348834040889 0.50000000000000 0.11469588400115 72.640 11 Ge 0.16651165959111 0.50000000000000 0.11469588400115 72.640 12 Ge 0.50000000000000 0.83348834040889 0.61469588400115 72.640 13 Ge 0.50000000000000 0.33148290510468 0.36458184056522 72.640 14 Ge 0.33148290510468 0.50000000000000 0.86458184056522 72.640 15 Ge 0.66851709489532 0.50000000000000 0.86458184056522 72.640 16 Ge 0.50000000000000 0.66851709489532 0.36458184056522 72.640 17 Ba 0.00000000000000 0.50000000000000 0.52678694122771 137.327 18 Ba 0.50000000000000 0.00000000000000 0.02678694122771 137.327 19 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 20 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.201612760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.201612760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.465774320000000 Atomic positions (fractional): 1 P 0.12373080776846 0.11578484530163 0.75704288968431 30.974 > 1 2 P 0.62373080776846 0.11578484530163 0.75704288968431 30.974 > 1 3 P 0.12373080776846 0.61578484530163 0.75704288968431 30.974 > 1 4 P 0.62373080776846 0.61578484530163 0.75704288968431 30.974 > 1 5 P 0.37626919223154 0.38421515469838 0.75704288968431 30.974 > 5 6 P 0.87626919223154 0.38421515469838 0.75704288968431 30.974 > 5 7 P 0.37626919223154 0.88421515469837 0.75704288968431 30.974 > 5 8 P 0.87626919223154 0.88421515469837 0.75704288968431 30.974 > 5 9 P 0.11578484530163 0.37626919223154 0.25704288968431 30.974 > 9 10 P 0.61578484530163 0.37626919223154 0.25704288968431 30.974 > 9 11 P 0.11578484530163 0.87626919223154 0.25704288968431 30.974 > 9 12 P 0.61578484530163 0.87626919223154 0.25704288968431 30.974 > 9 13 P 0.38421515469838 0.12373080776846 0.25704288968431 30.974 > 13 14 P 0.88421515469837 0.12373080776846 0.25704288968431 30.974 > 13 15 P 0.38421515469838 0.62373080776846 0.25704288968431 30.974 > 13 16 P 0.88421515469837 0.62373080776846 0.25704288968431 30.974 > 13 17 P 0.37626919223154 0.11578484530163 0.75704288968431 30.974 > 17 18 P 0.87626919223154 0.11578484530163 0.75704288968431 30.974 > 17 19 P 0.37626919223154 0.61578484530163 0.75704288968431 30.974 > 17 20 P 0.87626919223154 0.61578484530163 0.75704288968431 30.974 > 17 21 P 0.11578484530163 0.12373080776846 0.25704288968431 30.974 > 21 22 P 0.61578484530163 0.12373080776846 0.25704288968431 30.974 > 21 23 P 0.11578484530163 0.62373080776846 0.25704288968431 30.974 > 21 24 P 0.61578484530163 0.62373080776846 0.25704288968431 30.974 > 21 25 P 0.38421515469838 0.37626919223154 0.25704288968431 30.974 > 25 26 P 0.88421515469837 0.37626919223154 0.25704288968431 30.974 > 25 27 P 0.38421515469838 0.87626919223154 0.25704288968431 30.974 > 25 28 P 0.88421515469837 0.87626919223154 0.25704288968431 30.974 > 25 29 P 0.12373080776846 0.38421515469838 0.75704288968431 30.974 > 29 30 P 0.62373080776846 0.38421515469838 0.75704288968431 30.974 > 29 31 P 0.12373080776846 0.88421515469837 0.75704288968431 30.974 > 29 32 P 0.62373080776846 0.88421515469837 0.75704288968431 30.974 > 29 33 Ge 0.25000000000000 0.08325582979555 0.61469588400115 72.640 > 33 34 Ge 0.75000000000000 0.08325582979555 0.61469588400115 72.640 > 33 35 Ge 0.25000000000000 0.58325582979555 0.61469588400115 72.640 > 33 36 Ge 0.75000000000000 0.58325582979555 0.61469588400115 72.640 > 33 37 Ge 0.41674417020445 0.25000000000000 0.11469588400115 72.640 > 37 38 Ge 0.91674417020445 0.25000000000000 0.11469588400115 72.640 > 37 39 Ge 0.41674417020445 0.75000000000000 0.11469588400115 72.640 > 37 40 Ge 0.91674417020445 0.75000000000000 0.11469588400115 72.640 > 37 41 Ge 0.08325582979555 0.25000000000000 0.11469588400115 72.640 > 41 42 Ge 0.58325582979555 0.25000000000000 0.11469588400115 72.640 > 41 43 Ge 0.08325582979555 0.75000000000000 0.11469588400115 72.640 > 41 44 Ge 0.58325582979555 0.75000000000000 0.11469588400115 72.640 > 41 45 Ge 0.25000000000000 0.41674417020445 0.61469588400115 72.640 > 45 46 Ge 0.75000000000000 0.41674417020445 0.61469588400115 72.640 > 45 47 Ge 0.25000000000000 0.91674417020445 0.61469588400115 72.640 > 45 48 Ge 0.75000000000000 0.91674417020445 0.61469588400115 72.640 > 45 49 Ge 0.25000000000000 0.16574145255234 0.36458184056522 72.640 > 49 50 Ge 0.75000000000000 0.16574145255234 0.36458184056522 72.640 > 49 51 Ge 0.25000000000000 0.66574145255234 0.36458184056522 72.640 > 49 52 Ge 0.75000000000000 0.66574145255234 0.36458184056522 72.640 > 49 53 Ge 0.16574145255234 0.25000000000000 0.86458184056522 72.640 > 53 54 Ge 0.66574145255234 0.25000000000000 0.86458184056522 72.640 > 53 55 Ge 0.16574145255234 0.75000000000000 0.86458184056522 72.640 > 53 56 Ge 0.66574145255234 0.75000000000000 0.86458184056522 72.640 > 53 57 Ge 0.33425854744766 0.25000000000000 0.86458184056522 72.640 > 57 58 Ge 0.83425854744766 0.25000000000000 0.86458184056522 72.640 > 57 59 Ge 0.33425854744766 0.75000000000000 0.86458184056522 72.640 > 57 60 Ge 0.83425854744766 0.75000000000000 0.86458184056522 72.640 > 57 61 Ge 0.25000000000000 0.33425854744766 0.36458184056522 72.640 > 61 62 Ge 0.75000000000000 0.33425854744766 0.36458184056522 72.640 > 61 63 Ge 0.25000000000000 0.83425854744766 0.36458184056522 72.640 > 61 64 Ge 0.75000000000000 0.83425854744766 0.36458184056522 72.640 > 61 65 Ba 0.00000000000000 0.25000000000000 0.52678694122771 137.327 > 65 66 Ba 0.50000000000000 0.25000000000000 0.52678694122771 137.327 > 65 67 Ba 0.00000000000000 0.75000000000000 0.52678694122771 137.327 > 65 68 Ba 0.50000000000000 0.75000000000000 0.52678694122771 137.327 > 65 69 Ba 0.25000000000000 0.00000000000000 0.02678694122771 137.327 > 69 70 Ba 0.75000000000000 0.00000000000000 0.02678694122771 137.327 > 69 71 Ba 0.25000000000000 0.50000000000000 0.02678694122771 137.327 > 69 72 Ba 0.75000000000000 0.50000000000000 0.02678694122771 137.327 > 69 73 Ba 0.00000000000000 0.00000000000000 0.49888605090231 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.49888605090231 137.327 > 73 75 Ba 0.00000000000000 0.50000000000000 0.49888605090231 137.327 > 73 76 Ba 0.50000000000000 0.50000000000000 0.49888605090231 137.327 > 73 77 Ba 0.00000000000000 0.00000000000000 0.99888605090231 137.327 > 77 78 Ba 0.50000000000000 0.00000000000000 0.99888605090231 137.327 > 77 79 Ba 0.00000000000000 0.50000000000000 0.99888605090231 137.327 > 77 80 Ba 0.50000000000000 0.50000000000000 0.99888605090231 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.2351208 0.0000000 0.0000000 0.0000000 15.2351208 0.0000000 0.0000000 0.0000000 13.3740461 -------------------------- Born effective charges -------------------------- 1 P -2.8088090 -0.2670528 0.3968602 -0.7207386 -3.2227521 -0.5372035 0.3262349 -0.2614844 -2.7633176 2 P -2.8088090 -0.2670528 -0.3968602 -0.7207386 -3.2227521 0.5372035 -0.3262349 0.2614844 -2.7633176 3 P -3.2227521 0.7207386 -0.5372035 0.2670528 -2.8088090 -0.3968602 -0.2614844 -0.3262349 -2.7633176 4 P -3.2227521 0.7207386 0.5372035 0.2670528 -2.8088090 0.3968602 0.2614844 0.3262349 -2.7633176 5 P -2.8088090 0.2670528 -0.3968602 0.7207386 -3.2227521 -0.5372035 -0.3262349 -0.2614844 -2.7633176 6 P -3.2227521 -0.7207386 -0.5372035 -0.2670528 -2.8088090 0.3968602 -0.2614844 0.3262349 -2.7633176 7 P -3.2227521 -0.7207386 0.5372035 -0.2670528 -2.8088090 -0.3968602 0.2614844 -0.3262349 -2.7633176 8 P -2.8088090 0.2670528 0.3968602 0.7207386 -3.2227521 0.5372035 0.3262349 0.2614844 -2.7633176 9 Ge 0.9683735 0.0000000 0.0000000 -0.0000000 1.2490638 0.1987635 0.0000000 -0.0697987 1.2497755 10 Ge 1.2490638 0.0000000 -0.1987635 -0.0000000 0.9683735 0.0000000 0.0697987 0.0000000 1.2497755 11 Ge 1.2490638 0.0000000 0.1987635 -0.0000000 0.9683735 0.0000000 -0.0697987 0.0000000 1.2497755 12 Ge 0.9683735 0.0000000 0.0000000 -0.0000000 1.2490638 -0.1987635 0.0000000 0.0697987 1.2497755 13 Ge 2.4713326 0.0000000 0.0000000 -0.0000000 0.4012576 -0.7354686 0.0000000 0.5055821 1.0292530 14 Ge 0.4012576 0.0000000 -0.7354686 -0.0000000 2.4713326 0.0000000 0.5055821 0.0000000 1.0292530 15 Ge 0.4012576 0.0000000 0.7354686 -0.0000000 2.4713326 0.0000000 -0.5055821 0.0000000 1.0292530 16 Ge 2.4713326 0.0000000 0.0000000 -0.0000000 0.4012576 0.7354686 0.0000000 -0.5055821 1.0292530 17 Ba 3.8017953 0.0000000 0.0000000 -0.0000000 2.3570933 0.0000000 0.0000000 0.0000000 3.5043754 18 Ba 2.3570933 0.0000000 0.0000000 -0.0000000 3.8017953 0.0000000 0.0000000 0.0000000 3.5043754 19 Ba 3.8056413 0.0000000 0.0000000 -0.0000000 3.9816593 0.0000000 0.0000000 0.0000000 2.9908379 20 Ba 3.9816593 0.0000000 0.0000000 -0.0000000 3.8056413 0.0000000 0.0000000 0.0000000 2.9908379 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 ... [ 7 7 6 ] 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: 0.53, Number of G-points: 281, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 -0.000) 0.000 1.400 ( 0.000 0.000 -0.000) 0.000 1.652 ( -0.000 0.000 -0.000) 0.000 1.652 ( 0.000 0.000 -0.000) 0.000 1.799 ( -0.000 0.000 -0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.704 ( -0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 -0.000 0.000) 0.000 2.773 ( 0.000 0.000 -0.000) 0.000 2.870 ( 0.000 0.000 -0.000) 0.000 2.870 ( -0.000 0.000 -0.000) 0.000 2.958 ( 0.000 0.000 -0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.394 ( -0.000 -0.000 0.000) 0.000 3.801 ( 0.000 0.000 -0.000) 0.000 4.053 ( -0.000 -0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.374 ( -0.000 -0.000 -0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 -0.000) 0.000 4.719 ( 0.000 0.000 -0.000) 0.000 4.719 ( 0.000 0.000 -0.000) 0.000 5.092 ( 0.000 -0.000 0.000) 0.000 5.191 ( -0.000 0.000 -0.000) 0.000 5.229 ( 0.000 0.000 -0.000) 0.000 5.229 ( -0.000 0.000 -0.000) 0.000 5.585 ( 0.000 -0.000 -0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 6.197 ( -0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 -0.000) 0.000 8.068 ( 0.000 0.000 0.000) 0.000 9.498 ( 0.000 0.000 0.000) 0.000 9.498 ( 0.000 0.000 0.000) 0.000 9.850 ( 0.000 0.000 0.000) 0.000 9.888 ( 0.000 0.000 -0.000) 0.000 10.016 ( 0.000 0.000 -0.000) 0.000 10.016 ( 0.000 0.000 0.000) 0.000 10.051 ( -0.000 0.000 -0.000) 0.000 10.057 ( -0.000 0.000 0.000) 0.000 10.062 ( -0.000 0.000 0.000) 0.000 10.062 ( -0.000 -0.000 0.000) 0.000 10.073 ( 0.000 0.000 0.000) 0.000 10.207 ( -0.000 -0.000 -0.000) 0.000 10.311 ( -0.000 0.000 0.000) 0.000 10.404 ( 0.000 -0.000 -0.000) 0.000 10.404 ( 0.000 -0.000 0.000) 0.000 10.639 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 21.469 0.000 0.000) 21.469 0.480 ( 25.648 0.000 0.000) 25.648 0.895 ( 45.656 0.000 0.000) 45.656 1.392 ( -0.703 0.000 0.000) 0.703 1.407 ( 0.629 0.000 0.000) 0.629 1.623 ( -3.075 0.000 0.000) 3.075 1.712 ( 5.509 0.000 0.000) 5.509 1.801 ( 0.365 0.000 0.000) 0.365 1.950 ( -4.297 0.000 0.000) 4.297 2.031 ( -3.040 0.000 0.000) 3.040 2.249 ( -1.678 0.000 0.000) 1.678 2.333 ( -2.359 0.000 0.000) 2.359 2.513 ( -9.975 0.000 0.000) 9.975 2.546 ( 1.175 0.000 0.000) 1.175 2.759 ( -2.710 0.000 0.000) 2.710 2.803 ( 5.412 0.000 0.000) 5.412 2.824 ( -4.739 0.000 0.000) 4.739 2.878 ( 3.906 0.000 0.000) 3.906 2.899 ( 5.909 0.000 0.000) 5.909 2.957 ( 0.009 0.000 0.000) 0.009 2.999 ( 5.123 0.000 0.000) 5.123 3.367 ( -2.222 0.000 0.000) 2.222 3.529 ( -1.100 0.000 0.000) 1.100 3.865 ( 6.317 0.000 0.000) 6.317 4.050 ( -0.308 0.000 0.000) 0.308 4.256 ( 1.986 0.000 0.000) 1.986 4.325 ( 1.583 0.000 0.000) 1.583 4.361 ( 2.389 0.000 0.000) 2.389 4.491 ( 3.075 0.000 0.000) 3.075 4.507 ( -9.124 0.000 0.000) 9.124 4.709 ( -1.041 0.000 0.000) 1.041 4.829 ( 3.716 0.000 0.000) 3.716 5.134 ( 3.993 0.000 0.000) 3.993 5.177 ( -5.451 0.000 0.000) 5.451 5.194 ( 0.745 0.000 0.000) 0.745 5.240 ( 1.281 0.000 0.000) 1.281 5.587 ( 0.351 0.000 0.000) 0.351 5.932 ( 2.411 0.000 0.000) 2.411 6.212 ( 0.976 0.000 0.000) 0.976 6.245 ( -2.113 0.000 0.000) 2.113 7.399 ( -0.824 0.000 0.000) 0.824 7.417 ( 0.874 0.000 0.000) 0.874 7.906 ( -2.082 0.000 0.000) 2.082 8.042 ( -2.642 0.000 0.000) 2.642 9.467 ( -2.467 0.000 0.000) 2.467 9.564 ( 0.967 0.000 0.000) 0.967 9.868 ( -1.284 0.000 0.000) 1.284 9.884 ( 1.458 0.000 0.000) 1.458 9.972 ( -4.193 0.000 0.000) 4.193 10.031 ( 1.657 0.000 0.000) 1.657 10.041 ( -1.625 0.000 0.000) 1.625 10.053 ( -1.086 0.000 0.000) 1.086 10.054 ( -0.486 0.000 0.000) 0.486 10.080 ( 1.496 0.000 0.000) 1.496 10.224 ( 1.595 0.000 0.000) 1.595 10.270 ( 3.533 0.000 0.000) 3.533 10.314 ( 0.721 0.000 0.000) 0.721 10.420 ( 1.320 0.000 0.000) 1.320 10.581 ( -5.186 0.000 0.000) 5.186 10.867 ( 2.400 0.000 0.000) 2.400 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 18.675 0.000 0.000) 18.675 0.930 ( 21.942 0.000 0.000) 21.942 1.376 ( -1.028 0.000 0.000) 1.028 1.421 ( 0.728 0.000 0.000) 0.728 1.542 ( -5.354 0.000 0.000) 5.354 1.645 ( 25.508 0.000 0.000) 25.508 1.781 ( -5.549 0.000 0.000) 5.549 1.851 ( -1.346 0.000 0.000) 1.346 1.876 ( 16.964 0.000 0.000) 16.964 1.963 ( -3.681 0.000 0.000) 3.681 2.209 ( -0.648 0.000 0.000) 0.648 2.358 ( 4.049 0.000 0.000) 4.049 2.374 ( -4.474 0.000 0.000) 4.474 2.556 ( -1.548 0.000 0.000) 1.548 2.654 ( -6.878 0.000 0.000) 6.878 2.712 ( -4.813 0.000 0.000) 4.813 2.836 ( -2.206 0.000 0.000) 2.206 2.882 ( -0.293 0.000 0.000) 0.293 3.021 ( 1.010 0.000 0.000) 1.010 3.025 ( 6.740 0.000 0.000) 6.740 3.145 ( 10.830 0.000 0.000) 10.830 3.341 ( -0.026 0.000 0.000) 0.026 3.455 ( -8.213 0.000 0.000) 8.213 4.006 ( 7.723 0.000 0.000) 7.723 4.045 ( -0.121 0.000 0.000) 0.121 4.266 ( -2.757 0.000 0.000) 2.757 4.296 ( -11.884 0.000 0.000) 11.884 4.344 ( 5.401 0.000 0.000) 5.401 4.457 ( 4.271 0.000 0.000) 4.271 4.583 ( 6.146 0.000 0.000) 6.146 4.682 ( -1.612 0.000 0.000) 1.612 4.898 ( 2.786 0.000 0.000) 2.786 5.031 ( -9.785 0.000 0.000) 9.785 5.199 ( 2.594 0.000 0.000) 2.594 5.237 ( 2.363 0.000 0.000) 2.363 5.300 ( 6.344 0.000 0.000) 6.344 5.600 ( 0.898 0.000 0.000) 0.898 5.966 ( 0.833 0.000 0.000) 0.833 6.148 ( -5.551 0.000 0.000) 5.551 6.278 ( 3.373 0.000 0.000) 3.373 7.379 ( -1.117 0.000 0.000) 1.117 7.452 ( 3.020 0.000 0.000) 3.020 7.843 ( -4.707 0.000 0.000) 4.707 7.984 ( -2.995 0.000 0.000) 2.995 9.429 ( -1.367 0.000 0.000) 1.367 9.589 ( 1.690 0.000 0.000) 1.690 9.826 ( -2.398 0.000 0.000) 2.398 9.888 ( -4.442 0.000 0.000) 4.442 9.901 ( 0.226 0.000 0.000) 0.226 10.003 ( -2.138 0.000 0.000) 2.138 10.026 ( -1.205 0.000 0.000) 1.205 10.032 ( -1.081 0.000 0.000) 1.081 10.085 ( 1.931 0.000 0.000) 1.931 10.113 ( 1.966 0.000 0.000) 1.966 10.263 ( 2.707 0.000 0.000) 2.707 10.337 ( 3.207 0.000 0.000) 3.207 10.350 ( 2.935 0.000 0.000) 2.935 10.439 ( 0.419 0.000 0.000) 0.419 10.475 ( -5.564 0.000 0.000) 5.564 10.907 ( 1.708 0.000 0.000) 1.708 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 11.707 0.000 0.000) 11.707 1.290 ( 15.742 0.000 0.000) 15.742 1.344 ( -2.967 0.000 0.000) 2.967 1.433 ( 0.873 0.000 0.000) 0.873 1.441 ( -3.968 0.000 0.000) 3.968 1.583 ( -12.344 0.000 0.000) 12.344 1.794 ( 1.690 0.000 0.000) 1.690 1.874 ( 1.104 0.000 0.000) 1.104 1.908 ( -1.721 0.000 0.000) 1.721 2.213 ( 3.646 0.000 0.000) 3.646 2.338 ( -0.019 0.000 0.000) 0.019 2.381 ( 9.680 0.000 0.000) 9.680 2.409 ( 5.509 0.000 0.000) 5.509 2.508 ( 0.654 0.000 0.000) 0.654 2.539 ( -4.230 0.000 0.000) 4.230 2.690 ( 0.186 0.000 0.000) 0.186 2.835 ( 8.165 0.000 0.000) 8.165 2.887 ( 0.699 0.000 0.000) 0.699 2.994 ( -2.041 0.000 0.000) 2.041 3.123 ( -1.383 0.000 0.000) 1.383 3.199 ( -14.690 0.000 0.000) 14.690 3.302 ( 4.169 0.000 0.000) 4.169 3.359 ( 1.397 0.000 0.000) 1.397 4.047 ( 0.229 0.000 0.000) 0.229 4.120 ( -5.435 0.000 0.000) 5.435 4.125 ( 4.527 0.000 0.000) 4.527 4.206 ( -3.119 0.000 0.000) 3.119 4.491 ( 8.352 0.000 0.000) 8.352 4.518 ( 2.719 0.000 0.000) 2.719 4.619 ( -2.824 0.000 0.000) 2.824 4.705 ( 3.453 0.000 0.000) 3.453 4.836 ( -9.330 0.000 0.000) 9.330 4.925 ( 0.430 0.000 0.000) 0.430 5.242 ( 1.637 0.000 0.000) 1.637 5.258 ( 0.197 0.000 0.000) 0.197 5.444 ( 6.659 0.000 0.000) 6.659 5.607 ( -0.555 0.000 0.000) 0.555 5.960 ( -1.157 0.000 0.000) 1.157 6.058 ( -2.807 0.000 0.000) 2.807 6.328 ( 1.471 0.000 0.000) 1.471 7.363 ( -0.528 0.000 0.000) 0.528 7.527 ( 4.064 0.000 0.000) 4.064 7.741 ( -4.961 0.000 0.000) 4.961 7.944 ( -1.083 0.000 0.000) 1.083 9.415 ( -0.274 0.000 0.000) 0.274 9.620 ( 1.197 0.000 0.000) 1.197 9.792 ( -1.034 0.000 0.000) 1.034 9.820 ( -2.263 0.000 0.000) 2.263 9.902 ( 0.003 0.000 0.000) 0.003 9.972 ( -0.957 0.000 0.000) 0.957 10.007 ( -0.620 0.000 0.000) 0.620 10.016 ( -0.488 0.000 0.000) 0.488 10.102 ( 0.172 0.000 0.000) 0.172 10.147 ( 1.313 0.000 0.000) 1.313 10.314 ( 2.008 0.000 0.000) 2.008 10.380 ( 1.077 0.000 0.000) 1.077 10.392 ( -2.542 0.000 0.000) 2.542 10.402 ( 2.037 0.000 0.000) 2.037 10.433 ( -0.808 0.000 0.000) 0.808 10.929 ( 0.573 0.000 0.000) 0.573 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 17.270 17.270 0.000) 24.423 0.774 ( 18.660 18.660 0.000) 26.390 1.112 ( 25.885 25.885 0.000) 36.607 1.394 ( -0.091 -0.091 0.000) 0.129 1.411 ( 1.502 1.502 0.000) 2.125 1.658 ( 0.221 0.221 0.000) 0.312 1.707 ( 2.487 2.487 0.000) 3.517 1.803 ( 0.339 0.339 0.000) 0.479 1.905 ( -3.474 -3.474 0.000) 4.913 2.095 ( 1.074 1.074 0.000) 1.519 2.191 ( -4.978 -4.978 0.000) 7.041 2.259 ( -2.345 -2.345 0.000) 3.317 2.529 ( -1.607 -1.607 0.000) 2.273 2.578 ( -1.804 -1.804 0.000) 2.552 2.688 ( 3.640 3.640 0.000) 5.148 2.722 ( -4.608 -4.608 0.000) 6.516 2.854 ( -0.960 -0.960 0.000) 1.357 2.863 ( -1.339 -1.339 0.000) 1.893 2.917 ( -0.908 -0.908 0.000) 1.284 3.048 ( 3.777 3.777 0.000) 5.341 3.067 ( 9.276 9.276 0.000) 13.119 3.360 ( -0.754 -0.754 0.000) 1.067 3.483 ( -1.992 -1.992 0.000) 2.818 3.916 ( 4.885 4.885 0.000) 6.908 4.015 ( -2.534 -2.534 0.000) 3.584 4.307 ( 2.752 2.752 0.000) 3.891 4.340 ( 0.765 0.765 0.000) 1.083 4.410 ( 3.253 3.253 0.000) 4.601 4.465 ( -5.907 -5.907 0.000) 8.354 4.522 ( 3.595 3.595 0.000) 5.084 4.691 ( -0.995 -0.995 0.000) 1.408 4.874 ( 3.946 3.946 0.000) 5.580 5.150 ( 2.595 2.595 0.000) 3.669 5.183 ( -2.183 -2.183 0.000) 3.088 5.189 ( -0.272 -0.272 0.000) 0.385 5.202 ( -1.236 -1.236 0.000) 1.747 5.588 ( 0.128 0.128 0.000) 0.181 5.960 ( 2.846 2.846 0.000) 4.025 6.204 ( -3.539 -3.539 0.000) 5.005 6.220 ( 0.846 0.846 0.000) 1.197 7.408 ( 0.157 0.157 0.000) 0.221 7.409 ( 0.048 0.048 0.000) 0.068 7.890 ( -1.802 -1.802 0.000) 2.549 8.013 ( -2.863 -2.863 0.000) 4.050 9.439 ( -1.989 -1.989 0.000) 2.813 9.564 ( 0.153 0.153 0.000) 0.217 9.844 ( -2.662 -2.662 0.000) 3.765 9.878 ( -1.620 -1.620 0.000) 2.291 9.957 ( -1.920 -1.920 0.000) 2.716 10.006 ( 0.758 0.758 0.000) 1.072 10.037 ( -0.858 -0.858 0.000) 1.213 10.043 ( -1.198 -1.198 0.000) 1.694 10.052 ( 2.093 2.093 0.000) 2.960 10.132 ( 1.252 1.252 0.000) 1.771 10.245 ( 2.025 2.025 0.000) 2.864 10.249 ( 1.461 1.461 0.000) 2.066 10.366 ( -1.734 -1.734 0.000) 2.453 10.388 ( 3.168 3.168 0.000) 4.480 10.662 ( 1.231 1.231 0.000) 1.740 10.816 ( -1.004 -1.004 0.000) 1.420 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 15.091 13.872 0.000) 20.498 1.047 ( 14.962 14.268 0.000) 20.675 1.370 ( 0.101 -0.227 0.000) 0.248 1.413 ( 1.117 -0.396 0.000) 1.185 1.602 ( -4.225 5.562 0.000) 6.984 1.682 ( 14.379 2.978 0.000) 14.684 1.780 ( -6.675 0.010 0.000) 6.675 1.837 ( 0.459 -1.082 0.000) 1.176 1.885 ( 22.425 2.797 0.000) 22.599 2.040 ( -4.424 5.755 0.000) 7.259 2.115 ( -2.123 -6.789 0.000) 7.113 2.315 ( 6.604 -1.747 0.000) 6.831 2.448 ( -5.383 -2.390 0.000) 5.889 2.524 ( -2.425 5.003 0.000) 5.560 2.660 ( -0.083 -1.030 0.000) 1.033 2.755 ( -6.227 2.967 0.000) 6.898 2.814 ( -0.734 -1.991 0.000) 2.122 2.858 ( 0.861 -2.620 0.000) 2.757 2.922 ( 4.298 -3.452 0.000) 5.513 3.081 ( -0.108 1.395 0.000) 1.399 3.237 ( 7.290 6.649 0.000) 9.867 3.364 ( 1.543 2.043 0.000) 2.560 3.437 ( -4.365 -0.302 0.000) 4.375 3.978 ( -1.106 -5.357 0.000) 5.470 4.018 ( 4.479 0.497 0.000) 4.507 4.245 ( -9.733 -3.094 0.000) 10.213 4.320 ( -2.201 2.649 0.000) 3.444 4.420 ( 4.685 5.795 0.000) 7.452 4.471 ( 2.834 0.910 0.000) 2.976 4.630 ( 6.879 4.812 0.000) 8.395 4.671 ( -1.402 -0.400 0.000) 1.458 4.946 ( 2.873 4.135 0.000) 5.035 5.052 ( -9.176 2.194 0.000) 9.435 5.184 ( 1.184 -1.335 0.000) 1.785 5.213 ( 1.549 -2.505 0.000) 2.945 5.270 ( 7.002 -2.559 0.000) 7.455 5.595 ( 0.596 -0.472 0.000) 0.760 6.002 ( 0.754 3.323 0.000) 3.407 6.116 ( -5.160 -2.817 0.000) 5.879 6.260 ( 3.065 -1.557 0.000) 3.438 7.390 ( -1.087 1.082 0.000) 1.534 7.445 ( 3.076 -0.648 0.000) 3.143 7.833 ( -4.413 -1.045 0.000) 4.535 7.950 ( -3.144 -3.423 0.000) 4.648 9.414 ( -0.554 -1.218 0.000) 1.338 9.570 ( 0.442 -1.520 0.000) 1.583 9.788 ( -2.906 -3.275 0.000) 4.379 9.816 ( -4.168 -6.008 0.000) 7.312 9.924 ( -1.701 1.159 0.000) 2.059 9.999 ( -1.113 -0.198 0.000) 1.131 10.022 ( -0.315 -3.467 0.000) 3.481 10.040 ( 0.720 3.603 0.000) 3.675 10.113 ( 0.488 2.639 0.000) 2.684 10.142 ( 2.776 2.136 0.000) 3.502 10.291 ( 2.446 1.958 0.000) 3.133 10.294 ( 1.869 -1.230 0.000) 2.238 10.347 ( 0.365 -1.266 0.000) 1.318 10.444 ( 2.349 3.589 0.000) 4.290 10.605 ( -4.296 7.951 0.000) 9.038 10.856 ( 2.833 -4.769 0.000) 5.547 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 6.692 9.194 0.000) 11.372 1.339 ( 13.254 4.626 0.000) 14.038 1.361 ( -0.641 1.292 0.000) 1.442 1.431 ( 1.282 0.500 0.000) 1.375 1.524 ( -3.705 8.418 0.000) 9.198 1.599 ( -10.260 2.123 0.000) 10.477 1.781 ( 1.723 -1.260 0.000) 2.134 1.859 ( 0.618 -1.453 0.000) 1.579 1.979 ( -1.650 6.098 0.000) 6.317 2.101 ( 0.140 -8.501 0.000) 8.502 2.291 ( 7.329 -1.245 0.000) 7.434 2.363 ( 1.763 -0.763 0.000) 1.921 2.485 ( 1.715 -1.081 0.000) 2.027 2.538 ( 8.758 8.923 0.000) 12.503 2.625 ( -5.546 4.499 0.000) 7.142 2.673 ( -0.251 -1.289 0.000) 1.313 2.818 ( 7.468 -1.836 0.000) 7.690 2.874 ( 1.205 -1.750 0.000) 2.124 2.975 ( -0.848 -1.641 0.000) 1.847 3.101 ( 1.509 -0.760 0.000) 1.690 3.179 ( -13.600 -0.205 0.000) 13.602 3.381 ( 0.239 6.231 0.000) 6.235 3.418 ( 2.742 4.530 0.000) 5.295 3.973 ( 0.260 -6.392 0.000) 6.397 4.003 ( -3.994 -7.294 0.000) 8.316 4.167 ( 1.057 2.148 0.000) 2.394 4.273 ( -2.059 3.670 0.000) 4.208 4.515 ( 1.791 0.198 0.000) 1.801 4.555 ( 7.565 4.745 0.000) 8.930 4.642 ( -0.899 2.393 0.000) 2.556 4.735 ( 3.431 3.833 0.000) 5.144 4.857 ( -9.582 2.106 0.000) 9.810 4.979 ( 0.336 5.002 0.000) 5.014 5.215 ( 1.493 -3.006 0.000) 3.356 5.229 ( 0.144 -2.727 0.000) 2.730 5.407 ( 5.755 -3.833 0.000) 6.914 5.599 ( -0.425 -0.815 0.000) 0.919 5.973 ( -2.715 -0.689 0.000) 2.801 6.054 ( -1.001 1.888 0.000) 2.137 6.310 ( 1.652 -1.667 0.000) 2.347 7.373 ( -0.528 1.081 0.000) 1.203 7.520 ( 4.022 -0.652 0.000) 4.075 7.734 ( -4.898 -0.718 0.000) 4.951 7.910 ( -1.034 -3.488 0.000) 3.638 9.413 ( 0.218 -0.071 0.000) 0.230 9.579 ( 0.391 -3.431 0.000) 3.453 9.743 ( -1.829 -4.931 0.000) 5.259 9.753 ( -1.629 -5.143 0.000) 5.395 9.900 ( -0.682 0.572 0.000) 0.890 9.980 ( -0.648 -0.134 0.000) 0.662 10.018 ( -0.104 -3.392 0.000) 3.393 10.060 ( 1.132 3.769 0.000) 3.935 10.096 ( -1.142 5.166 0.000) 5.291 10.200 ( 2.289 2.339 0.000) 3.273 10.286 ( -1.415 -4.142 0.000) 4.377 10.335 ( 1.455 1.428 0.000) 2.038 10.375 ( 1.516 1.077 0.000) 1.859 10.476 ( 1.002 4.199 0.000) 4.317 10.544 ( -1.856 7.257 0.000) 7.490 10.893 ( 1.001 -3.573 0.000) 3.711 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 11.996 11.996 0.000) 16.965 1.279 ( 5.846 5.846 0.000) 8.268 1.373 ( 0.369 0.369 0.000) 0.522 1.439 ( 3.183 3.183 0.000) 4.501 1.702 ( 2.929 2.929 0.000) 4.142 1.716 ( 1.484 1.484 0.000) 2.098 1.756 ( -3.602 -3.602 0.000) 5.094 1.816 ( -0.056 -0.056 0.000) 0.079 1.991 ( -3.081 -3.081 0.000) 4.358 2.063 ( 14.134 14.134 0.000) 19.988 2.133 ( 0.624 0.624 0.000) 0.882 2.363 ( 9.582 9.582 0.000) 13.551 2.379 ( -2.672 -2.672 0.000) 3.779 2.579 ( -1.964 -1.964 0.000) 2.777 2.673 ( 3.114 3.114 0.000) 4.404 2.758 ( -3.795 -3.795 0.000) 5.368 2.769 ( -3.503 -3.503 0.000) 4.954 2.815 ( -0.783 -0.783 0.000) 1.108 2.928 ( 4.691 4.691 0.000) 6.634 3.073 ( -1.715 -1.715 0.000) 2.426 3.332 ( 1.426 1.426 0.000) 2.017 3.402 ( 2.042 2.042 0.000) 2.888 3.467 ( 2.908 2.908 0.000) 4.113 3.891 ( -3.241 -3.241 0.000) 4.584 3.979 ( -5.389 -5.389 0.000) 7.622 4.196 ( -1.284 -1.284 0.000) 1.816 4.332 ( -1.090 -1.090 0.000) 1.541 4.493 ( 2.065 2.065 0.000) 2.920 4.537 ( 6.558 6.558 0.000) 9.275 4.667 ( 0.328 0.328 0.000) 0.464 4.749 ( 6.251 6.251 0.000) 8.841 5.012 ( 2.070 2.070 0.000) 2.927 5.075 ( -3.139 -3.139 0.000) 4.439 5.150 ( -1.139 -1.139 0.000) 1.611 5.165 ( -0.831 -0.831 0.000) 1.176 5.255 ( 1.889 1.889 0.000) 2.671 5.586 ( -0.345 -0.345 0.000) 0.487 5.996 ( -4.409 -4.409 0.000) 6.235 6.123 ( 3.074 3.074 0.000) 4.347 6.241 ( 0.312 0.312 0.000) 0.441 7.411 ( 0.182 0.182 0.000) 0.258 7.444 ( 1.838 1.838 0.000) 2.600 7.802 ( -2.669 -2.669 0.000) 3.774 7.868 ( -4.537 -4.537 0.000) 6.416 9.400 ( 0.106 0.106 0.000) 0.149 9.544 ( -1.244 -1.244 0.000) 1.760 9.702 ( -5.573 -5.573 0.000) 7.881 9.724 ( -3.209 -3.209 0.000) 4.539 9.934 ( -0.497 -0.497 0.000) 0.703 9.957 ( -1.872 -1.872 0.000) 2.647 9.989 ( -0.991 -0.991 0.000) 1.401 10.130 ( 1.288 1.288 0.000) 1.822 10.142 ( 4.346 4.346 0.000) 6.147 10.163 ( -0.048 -0.048 0.000) 0.068 10.299 ( 0.022 0.022 0.000) 0.031 10.310 ( 1.455 1.455 0.000) 2.058 10.376 ( 3.685 3.685 0.000) 5.212 10.511 ( 3.042 3.042 0.000) 4.302 10.715 ( 1.181 1.181 0.000) 1.670 10.772 ( -1.188 -1.188 0.000) 1.680 ======================= Grid point 17 (9/40) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.907 3.261 0.000) 3.385 1.366 ( 0.913 0.128 0.000) 0.922 1.453 ( 5.676 5.382 0.000) 7.822 1.476 ( 3.213 3.660 0.000) 4.870 1.623 ( -7.367 1.317 0.000) 7.484 1.738 ( 1.461 5.740 0.000) 5.923 1.767 ( 1.269 5.016 0.000) 5.174 1.826 ( 0.373 -1.164 0.000) 1.222 1.960 ( -0.600 -3.311 0.000) 3.365 2.110 ( -1.061 4.321 0.000) 4.450 2.303 ( 7.398 2.503 0.000) 7.810 2.367 ( 2.676 1.236 0.000) 2.948 2.490 ( -2.510 1.152 0.000) 2.762 2.611 ( 2.061 -1.290 0.000) 2.432 2.658 ( -5.263 -1.379 0.000) 5.441 2.717 ( 3.462 6.295 0.000) 7.184 2.760 ( 6.589 -3.683 0.000) 7.549 2.823 ( 1.939 -2.488 0.000) 3.155 2.996 ( 0.256 4.043 0.000) 4.051 3.077 ( 2.890 -0.833 0.000) 3.008 3.233 ( -9.764 4.407 0.000) 10.712 3.459 ( 2.794 0.347 0.000) 2.816 3.494 ( -0.547 3.232 0.000) 3.278 3.859 ( -1.105 -4.860 0.000) 4.984 3.875 ( -2.947 -5.645 0.000) 6.368 4.191 ( 0.132 -0.197 0.000) 0.237 4.303 ( -1.303 -0.311 0.000) 1.340 4.536 ( 1.760 2.363 0.000) 2.946 4.645 ( 1.008 4.630 0.000) 4.738 4.702 ( 7.112 4.200 0.000) 8.259 4.840 ( 2.698 5.825 0.000) 6.419 4.912 ( -9.159 3.753 0.000) 9.898 5.064 ( 0.857 1.630 0.000) 1.842 5.134 ( -0.363 -4.921 0.000) 4.934 5.178 ( 0.632 -1.592 0.000) 1.713 5.313 ( 2.687 -5.545 0.000) 6.162 5.580 ( -0.353 -1.010 0.000) 1.070 5.920 ( -2.584 -3.381 0.000) 4.255 6.147 ( 0.003 6.148 0.000) 6.148 6.275 ( 1.849 -1.887 0.000) 2.642 7.402 ( -0.461 1.886 0.000) 1.942 7.509 ( 3.751 -0.138 0.000) 3.754 7.718 ( -4.736 -0.845 0.000) 4.811 7.819 ( -0.899 -5.928 0.000) 5.996 9.416 ( 1.101 0.518 0.000) 1.217 9.521 ( -1.101 -2.402 0.000) 2.642 9.623 ( -2.364 -6.335 0.000) 6.762 9.679 ( -1.316 -3.308 0.000) 3.560 9.910 ( -0.885 0.443 0.000) 0.990 9.951 ( 0.163 -2.736 0.000) 2.740 9.972 ( -0.630 -0.756 0.000) 0.984 10.135 ( 0.068 2.494 0.000) 2.495 10.151 ( -0.366 -0.321 0.000) 0.487 10.229 ( 3.582 2.708 0.000) 4.491 10.278 ( -1.760 2.663 0.000) 3.192 10.345 ( 1.161 0.019 0.000) 1.161 10.440 ( 2.316 4.698 0.000) 5.238 10.552 ( 1.326 3.471 0.000) 3.716 10.664 ( -2.599 5.151 0.000) 5.769 10.810 ( 1.617 -4.772 0.000) 5.039 ======================= Grid point 24 (10/40) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 0.812 0.812 0.000) 1.148 1.367 ( 0.387 0.387 0.000) 0.548 1.500 ( 0.456 0.456 0.000) 0.645 1.543 ( 2.893 2.893 0.000) 4.092 1.598 ( -2.829 -2.829 0.000) 4.001 1.742 ( -0.141 -0.141 0.000) 0.200 1.841 ( 1.412 1.412 0.000) 1.996 1.926 ( 4.928 4.928 0.000) 6.969 1.956 ( 1.707 1.707 0.000) 2.414 2.147 ( 0.576 0.576 0.000) 0.814 2.383 ( 4.785 4.785 0.000) 6.767 2.412 ( 2.788 2.788 0.000) 3.943 2.458 ( -3.304 -3.304 0.000) 4.672 2.555 ( -2.668 -2.668 0.000) 3.773 2.613 ( -4.133 -4.133 0.000) 5.846 2.679 ( -3.462 -3.462 0.000) 4.896 2.809 ( 2.886 2.886 0.000) 4.081 2.903 ( 8.578 8.578 0.000) 12.131 3.010 ( -1.245 -1.245 0.000) 1.761 3.150 ( 5.832 5.832 0.000) 8.248 3.264 ( -3.088 -3.088 0.000) 4.367 3.438 ( 0.001 0.001 0.000) 0.002 3.485 ( -3.418 -3.418 0.000) 4.833 3.811 ( -0.826 -0.826 0.000) 1.168 3.814 ( -0.821 -0.821 0.000) 1.162 4.170 ( -1.157 -1.157 0.000) 1.637 4.285 ( -0.917 -0.917 0.000) 1.297 4.589 ( 2.204 2.204 0.000) 3.117 4.707 ( 1.654 1.654 0.000) 2.340 4.813 ( 7.131 7.131 0.000) 10.085 4.915 ( 1.256 1.256 0.000) 1.776 4.974 ( -0.994 -0.994 0.000) 1.405 5.000 ( -1.628 -1.628 0.000) 2.303 5.060 ( -3.307 -3.307 0.000) 4.677 5.189 ( 0.874 0.874 0.000) 1.237 5.228 ( -2.576 -2.576 0.000) 3.643 5.565 ( -0.497 -0.497 0.000) 0.702 5.876 ( -1.049 -1.049 0.000) 1.483 6.236 ( 1.851 1.851 0.000) 2.618 6.251 ( 0.208 0.208 0.000) 0.294 7.430 ( 0.701 0.701 0.000) 0.992 7.530 ( 2.192 2.192 0.000) 3.100 7.704 ( -2.207 -2.207 0.000) 3.121 7.710 ( -3.026 -3.026 0.000) 4.279 9.437 ( 1.597 1.597 0.000) 2.258 9.489 ( -1.159 -1.159 0.000) 1.639 9.526 ( -3.425 -3.425 0.000) 4.844 9.635 ( -1.257 -1.257 0.000) 1.778 9.917 ( -0.304 -0.304 0.000) 0.429 9.917 ( -0.297 -0.297 0.000) 0.420 9.958 ( -0.531 -0.531 0.000) 0.751 10.132 ( -0.700 -0.700 0.000) 0.990 10.155 ( 0.124 0.124 0.000) 0.175 10.291 ( 2.910 2.910 0.000) 4.116 10.322 ( 0.594 0.594 0.000) 0.840 10.342 ( 0.051 0.051 0.000) 0.072 10.519 ( 2.913 2.913 0.000) 4.120 10.599 ( 1.439 1.439 0.000) 2.036 10.729 ( -0.361 -0.361 0.000) 0.511 10.732 ( -0.810 -0.810 0.000) 1.146 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -0.000 -0.000 25.599) 25.599 0.517 ( -0.000 0.000 25.599) 25.599 0.883 ( 0.000 0.000 43.671) 43.671 1.398 ( 0.000 0.000 -0.289) 0.289 1.398 ( 0.000 0.000 -0.289) 0.289 1.590 ( -0.000 -0.000 -5.789) 5.789 1.590 ( 0.000 0.000 -5.789) 5.789 1.850 ( -0.000 -0.000 4.745) 4.745 1.998 ( 0.000 0.000 -5.791) 5.791 1.998 ( 0.000 0.000 -5.791) 5.791 2.003 ( -0.000 0.000 1.227) 1.227 2.520 ( 0.000 0.000 -1.462) 1.462 2.539 ( -0.000 0.000 0.901) 0.901 2.621 ( 0.000 0.000 -8.023) 8.023 2.621 ( 0.000 -0.000 -8.023) 8.023 2.762 ( 0.000 0.000 5.244) 5.244 2.794 ( 0.000 0.000 2.021) 2.021 2.909 ( 0.000 0.000 3.047) 3.047 2.909 ( 0.000 0.000 3.047) 3.047 3.026 ( 0.000 0.000 5.772) 5.772 3.026 ( 0.000 0.000 5.772) 5.772 3.435 ( 0.000 0.000 3.557) 3.557 3.435 ( 0.000 0.000 3.557) 3.557 3.758 ( 0.000 -0.000 -3.212) 3.212 3.843 ( -0.000 -0.000 -19.584) 19.584 4.199 ( 0.000 0.000 -7.005) 7.005 4.286 ( -0.000 -0.000 4.473) 4.473 4.355 ( 0.000 0.000 -1.678) 1.678 4.355 ( 0.000 0.000 -1.678) 1.678 4.477 ( -0.000 -0.000 0.965) 0.965 4.742 ( 0.000 0.000 2.125) 2.125 4.742 ( 0.000 0.000 2.125) 2.125 5.179 ( 0.000 0.000 7.064) 7.064 5.214 ( 0.000 0.000 -1.507) 1.507 5.214 ( -0.000 0.000 -1.507) 1.507 5.370 ( -0.000 -0.000 0.361) 0.361 5.894 ( 0.000 0.000 -0.680) 0.680 6.017 ( -0.000 -0.000 -0.988) 0.988 6.256 ( 0.000 0.000 -0.828) 0.828 6.272 ( 0.000 0.000 -0.074) 0.074 7.403 ( 0.000 0.000 -0.382) 0.382 7.403 ( 0.000 0.000 -0.382) 0.382 7.944 ( 0.000 0.000 1.505) 1.505 8.064 ( 0.000 0.000 -0.481) 0.481 9.498 ( 0.000 0.000 -0.002) 0.002 9.498 ( 0.000 0.000 -0.002) 0.002 9.866 ( 0.000 0.000 1.505) 1.505 9.897 ( 0.000 0.000 0.899) 0.899 10.017 ( 0.000 0.000 0.014) 0.014 10.017 ( 0.000 0.000 0.014) 0.014 10.054 ( 0.000 0.000 -0.222) 0.222 10.064 ( 0.000 0.000 0.160) 0.160 10.064 ( 0.000 0.000 0.160) 0.160 10.068 ( 0.000 0.000 -0.417) 0.417 10.200 ( 0.000 0.000 -0.610) 0.610 10.292 ( 0.000 0.000 -1.882) 1.882 10.402 ( -0.000 -0.000 -0.155) 0.155 10.402 ( -0.000 0.000 -0.155) 0.155 10.462 ( -0.000 0.000 1.143) 1.143 10.625 ( 0.000 0.000 -1.365) 1.365 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 12.160 0.000 18.992) 22.552 0.728 ( 16.778 0.000 18.530) 24.997 1.211 ( 30.034 0.000 27.915) 41.004 1.392 ( -0.455 0.000 -0.043) 0.457 1.405 ( 0.693 0.000 -0.213) 0.725 1.568 ( -2.167 0.000 -5.039) 5.485 1.652 ( 5.140 0.000 -5.608) 7.607 1.834 ( -0.443 0.000 3.173) 3.204 1.965 ( -3.158 0.000 -5.780) 6.587 1.972 ( -2.007 0.000 1.506) 2.509 2.143 ( 8.868 0.000 -6.534) 11.015 2.378 ( -7.727 0.000 3.574) 8.513 2.513 ( -0.809 0.000 -2.270) 2.410 2.518 ( -7.831 0.000 -1.632) 7.999 2.685 ( 0.821 0.000 -7.741) 7.785 2.767 ( -1.830 0.000 0.612) 1.929 2.840 ( 3.415 0.000 0.797) 3.507 2.904 ( -2.241 0.000 2.673) 3.488 2.943 ( 3.624 0.000 2.468) 4.384 3.039 ( 1.687 0.000 6.768) 6.975 3.061 ( 3.827 0.000 5.044) 6.331 3.412 ( -1.745 0.000 3.766) 4.150 3.497 ( 2.642 0.000 -0.305) 2.660 3.823 ( 6.429 0.000 -3.168) 7.167 3.873 ( 3.059 0.000 -16.741) 17.018 4.236 ( 2.889 0.000 -6.460) 7.076 4.304 ( 0.400 0.000 1.384) 1.440 4.355 ( 2.017 0.000 0.661) 2.123 4.377 ( -2.371 0.000 -6.446) 6.868 4.513 ( 3.770 0.000 1.268) 3.978 4.732 ( -1.108 0.000 2.061) 2.340 4.792 ( 5.869 0.000 0.596) 5.899 5.164 ( -5.194 0.000 -1.278) 5.349 5.185 ( 0.248 0.000 4.298) 4.305 5.228 ( 1.255 0.000 0.290) 1.288 5.354 ( -0.747 0.000 3.510) 3.588 5.793 ( -13.563 0.000 11.062) 17.502 5.933 ( 2.352 0.000 0.553) 2.416 6.205 ( 0.497 0.000 -0.732) 0.885 6.236 ( -3.382 0.000 -0.715) 3.457 7.395 ( -0.855 0.000 -0.411) 0.949 7.413 ( 1.059 0.000 -0.377) 1.124 7.922 ( -2.288 0.000 1.459) 2.713 8.038 ( -2.519 0.000 -0.399) 2.551 9.470 ( -2.295 0.000 0.259) 2.309 9.541 ( 2.669 0.000 -1.254) 2.950 9.878 ( -0.960 0.000 0.959) 1.356 9.895 ( 0.886 0.000 1.111) 1.421 9.938 ( -4.210 0.000 -1.847) 4.597 10.005 ( -3.260 0.000 -0.619) 3.318 10.034 ( 1.880 0.000 0.200) 1.891 10.050 ( -0.862 0.000 -0.343) 0.928 10.072 ( 0.957 0.000 0.524) 1.091 10.137 ( 1.201 0.000 1.886) 2.236 10.217 ( 1.488 0.000 -0.597) 1.603 10.304 ( 1.521 0.000 -0.959) 1.798 10.319 ( 0.522 0.000 4.148) 4.181 10.412 ( 0.873 0.000 -0.685) 1.110 10.550 ( -3.692 0.000 -2.807) 4.638 10.727 ( 8.977 0.000 -7.772) 11.874 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 14.231 0.000 10.507) 17.689 1.062 ( 17.827 0.000 11.342) 21.129 1.383 ( -0.552 0.000 0.621) 0.831 1.420 ( 0.750 0.000 -0.138) 0.763 1.514 ( -3.419 0.000 -2.676) 4.341 1.692 ( 4.839 0.000 -0.486) 4.864 1.754 ( 6.206 0.000 1.897) 6.490 1.887 ( 7.044 0.000 5.720) 9.074 1.894 ( -4.104 0.000 -5.903) 7.189 1.978 ( 12.603 0.000 6.925) 14.380 2.242 ( -0.343 0.000 2.917) 2.937 2.351 ( 7.705 0.000 -0.346) 7.712 2.396 ( -4.309 0.000 1.324) 4.508 2.475 ( -3.770 0.000 -6.189) 7.247 2.677 ( -0.413 0.000 -3.008) 3.037 2.702 ( -4.762 0.000 3.235) 5.757 2.828 ( -4.938 0.000 0.551) 4.969 2.854 ( -0.087 0.000 -1.795) 1.797 2.987 ( -1.387 0.000 -0.903) 1.655 3.088 ( 2.871 0.000 4.151) 5.047 3.194 ( 9.768 0.000 3.476) 10.368 3.394 ( -0.091 0.000 4.115) 4.116 3.483 ( -4.366 0.000 2.525) 5.044 3.942 ( 3.829 0.000 -10.803) 11.461 3.971 ( 8.308 0.000 -2.818) 8.773 4.231 ( -11.179 0.000 -4.657) 12.110 4.256 ( -2.194 0.000 -1.193) 2.497 4.315 ( 3.518 0.000 -4.376) 5.615 4.442 ( 5.684 0.000 1.042) 5.779 4.607 ( 5.317 0.000 1.176) 5.445 4.705 ( -1.299 0.000 2.199) 2.554 4.921 ( 5.658 0.000 1.354) 5.817 5.025 ( -9.295 0.000 -0.603) 9.315 5.188 ( 1.030 0.000 1.295) 1.655 5.256 ( 1.910 0.000 0.930) 2.124 5.379 ( 3.251 0.000 4.886) 5.869 5.643 ( -3.662 0.000 4.104) 5.501 5.961 ( 0.144 0.000 -0.344) 0.373 6.140 ( -5.627 0.000 -0.924) 5.702 6.266 ( 4.068 0.000 -1.108) 4.216 7.374 ( -1.152 0.000 -0.474) 1.246 7.450 ( 3.143 0.000 -0.156) 3.147 7.853 ( -5.176 0.000 0.842) 5.244 7.985 ( -2.588 0.000 0.136) 2.592 9.433 ( -1.411 0.000 0.367) 1.458 9.587 ( 2.350 0.000 -0.185) 2.358 9.842 ( -2.161 0.000 1.480) 2.619 9.863 ( -3.858 0.000 -2.175) 4.429 9.904 ( -0.036 0.000 0.364) 0.365 9.942 ( -2.990 0.000 -2.335) 3.794 10.023 ( -1.261 0.000 -0.373) 1.315 10.089 ( 2.292 0.000 0.387) 2.324 10.091 ( 0.731 0.000 1.949) 2.082 10.140 ( 0.080 0.000 2.582) 2.583 10.252 ( 2.478 0.000 -1.051) 2.692 10.351 ( 3.047 0.000 0.067) 3.048 10.363 ( 2.824 0.000 2.621) 3.853 10.425 ( 0.322 0.000 -1.258) 1.299 10.457 ( -5.240 0.000 -1.629) 5.487 10.837 ( 3.475 0.000 -6.150) 7.063 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 8.997 0.000 4.554) 10.084 1.360 ( -2.226 0.000 1.490) 2.679 1.364 ( 12.795 0.000 6.279) 14.252 1.435 ( 1.641 0.000 0.196) 1.653 1.456 ( -1.983 0.000 1.220) 2.328 1.613 ( -8.929 0.000 2.553) 9.287 1.793 ( 0.979 0.000 -0.404) 1.060 1.826 ( -2.403 0.000 -6.787) 7.200 1.920 ( 0.549 0.000 4.534) 4.567 2.220 ( 3.114 0.000 0.655) 3.182 2.347 ( -5.776 0.000 -5.013) 7.648 2.361 ( -0.089 0.000 2.123) 2.124 2.398 ( 13.655 0.000 0.483) 13.664 2.538 ( 2.438 0.000 3.373) 4.162 2.615 ( -3.356 0.000 5.551) 6.486 2.693 ( 1.087 0.000 0.323) 1.134 2.804 ( 9.261 0.000 -1.020) 9.317 2.870 ( 2.000 0.000 -2.448) 3.161 2.928 ( -3.748 0.000 -3.090) 4.858 3.082 ( -6.711 0.000 -0.628) 6.740 3.347 ( 5.287 0.000 2.316) 5.772 3.357 ( -6.019 0.000 10.322) 11.949 3.394 ( -0.469 0.000 3.564) 3.595 3.997 ( 1.515 0.000 -7.602) 7.752 4.049 ( -5.832 0.000 -4.206) 7.191 4.102 ( 4.982 0.000 -1.977) 5.360 4.203 ( -2.870 0.000 -0.119) 2.872 4.391 ( 3.142 0.000 -6.580) 7.291 4.554 ( 5.466 0.000 0.930) 5.544 4.649 ( 0.067 0.000 2.246) 2.247 4.724 ( 2.468 0.000 1.746) 3.023 4.839 ( -9.111 0.000 0.235) 9.114 4.971 ( 0.531 0.000 4.132) 4.166 5.227 ( 1.806 0.000 -1.480) 2.335 5.287 ( 0.849 0.000 3.175) 3.286 5.467 ( 5.471 0.000 1.575) 5.694 5.596 ( -2.516 0.000 -0.885) 2.667 5.939 ( -1.795 0.000 -1.803) 2.544 6.057 ( -2.220 0.000 -0.167) 2.226 6.327 ( 1.837 0.000 -0.108) 1.840 7.357 ( -0.543 0.000 -0.520) 0.751 7.527 ( 4.185 0.000 0.039) 4.185 7.743 ( -5.239 0.000 0.154) 5.242 7.951 ( -0.915 0.000 0.687) 1.144 9.417 ( -0.339 0.000 0.234) 0.412 9.627 ( 1.525 0.000 0.638) 1.653 9.801 ( -2.216 0.000 -1.787) 2.847 9.811 ( -0.944 0.000 1.796) 2.029 9.902 ( -0.085 0.000 0.032) 0.091 9.902 ( -1.137 0.000 -3.518) 3.697 10.004 ( -0.570 0.000 -0.281) 0.635 10.092 ( -0.233 0.000 4.276) 4.282 10.111 ( 0.311 0.000 0.855) 0.910 10.154 ( 0.963 0.000 0.606) 1.138 10.303 ( 2.171 0.000 -1.077) 2.423 10.377 ( -2.588 0.000 -1.310) 2.901 10.392 ( 0.679 0.000 -1.242) 1.415 10.403 ( 1.114 0.000 2.252) 2.512 10.428 ( 0.273 0.000 -0.306) 0.410 10.876 ( 0.961 0.000 -4.993) 5.085 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 12.744 12.744 12.431) 21.895 0.912 ( 14.744 14.744 12.508) 24.314 1.359 ( 9.408 9.408 14.288) 19.523 1.398 ( 0.117 0.117 0.323) 0.363 1.434 ( 10.298 10.298 8.979) 17.108 1.610 ( 1.038 1.038 -4.262) 4.508 1.652 ( 2.414 2.414 -5.212) 6.231 1.830 ( 0.106 0.106 2.461) 2.465 1.921 ( -2.380 -2.380 0.368) 3.386 2.069 ( 1.626 1.626 -2.307) 3.257 2.120 ( 2.621 2.621 -6.106) 7.143 2.305 ( -5.438 -5.438 6.666) 10.177 2.421 ( -4.589 -4.589 -6.691) 9.321 2.595 ( 0.784 0.784 -1.062) 1.535 2.667 ( 0.708 0.708 -5.445) 5.536 2.751 ( -3.208 -3.208 1.660) 4.831 2.846 ( 0.623 0.623 1.754) 1.963 2.886 ( -1.430 -1.430 2.910) 3.543 2.955 ( 1.164 1.164 2.654) 3.123 3.056 ( 0.767 0.767 1.490) 1.843 3.125 ( 5.971 5.971 4.901) 9.764 3.421 ( 0.328 0.328 4.755) 4.777 3.487 ( -0.234 -0.234 0.940) 0.997 3.868 ( 0.164 0.164 -14.549) 14.551 3.877 ( 5.257 5.257 -2.982) 8.010 4.276 ( 2.522 2.522 -6.297) 7.237 4.314 ( -1.771 -1.771 -1.613) 2.980 4.343 ( 0.261 0.261 -4.315) 4.331 4.402 ( 1.833 1.833 -0.516) 2.643 4.548 ( 3.688 3.688 1.354) 5.389 4.719 ( -0.652 -0.652 2.618) 2.776 4.834 ( 4.393 4.393 -0.717) 6.254 5.155 ( -2.007 -2.007 -0.781) 2.943 5.183 ( -1.319 -1.319 -1.485) 2.384 5.231 ( 1.706 1.706 5.124) 5.663 5.327 ( -1.912 -1.912 5.426) 6.063 5.714 ( -6.282 -6.282 10.084) 13.439 5.957 ( 2.972 2.972 -0.236) 4.210 6.195 ( -3.880 -3.880 -0.888) 5.558 6.206 ( 0.665 0.665 -1.309) 1.612 7.404 ( 0.214 0.214 -0.366) 0.474 7.405 ( 0.074 0.074 -0.368) 0.382 7.904 ( -1.922 -1.922 1.398) 3.057 8.009 ( -2.797 -2.797 -0.359) 3.972 9.448 ( -1.753 -1.753 0.852) 2.621 9.549 ( 0.688 0.688 -1.215) 1.557 9.849 ( -2.961 -2.961 0.402) 4.207 9.880 ( -2.221 -2.221 0.151) 3.144 9.955 ( -1.481 -1.481 -0.185) 2.103 9.959 ( 0.163 0.163 -1.647) 1.663 10.027 ( -0.500 -0.500 0.035) 0.708 10.055 ( 2.155 2.155 0.198) 3.054 10.107 ( -0.687 -0.687 2.222) 2.425 10.135 ( 1.161 1.161 0.249) 1.661 10.242 ( 2.182 2.182 -0.209) 3.092 10.285 ( 0.876 0.876 2.878) 3.133 10.368 ( -1.583 -1.583 0.238) 2.252 10.378 ( 2.850 2.850 -0.616) 4.077 10.645 ( 1.052 1.052 -1.781) 2.320 10.703 ( 2.251 2.251 -8.394) 8.977 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 12.766 12.095 6.304) 18.682 1.165 ( 12.991 10.314 9.393) 19.062 1.385 ( -0.099 0.295 1.239) 1.278 1.414 ( 0.924 -0.064 0.161) 0.940 1.581 ( -2.268 6.087 -1.991) 6.794 1.692 ( 2.152 -0.135 -1.660) 2.721 1.776 ( 2.843 2.194 2.026) 4.123 1.861 ( -0.803 -0.919 1.268) 1.760 1.963 ( 18.536 3.167 6.087) 19.765 2.012 ( -1.719 6.087 -0.038) 6.325 2.202 ( -2.267 -4.006 6.992) 8.371 2.298 ( 9.551 -2.291 -0.091) 9.822 2.349 ( -1.663 -4.026 -6.808) 8.082 2.564 ( -3.457 7.105 0.126) 7.903 2.654 ( -0.192 -1.152 -1.226) 1.693 2.737 ( -1.563 -1.409 -2.056) 2.942 2.793 ( -4.098 -0.415 1.286) 4.315 2.855 ( -1.484 -1.296 1.003) 2.210 2.981 ( -1.174 0.199 0.901) 1.493 3.069 ( 2.487 -1.301 2.572) 3.806 3.250 ( 5.999 3.868 0.468) 7.153 3.425 ( 0.099 2.966 4.695) 5.555 3.479 ( -1.272 0.467 3.567) 3.815 3.891 ( 2.094 -4.087 -9.270) 10.345 3.991 ( 5.358 1.361 -2.124) 5.922 4.199 ( -8.913 -2.389 -3.622) 9.913 4.274 ( -2.219 0.417 -3.339) 4.031 4.374 ( 3.468 4.402 -6.096) 8.281 4.472 ( 5.099 3.406 2.281) 6.543 4.638 ( 4.548 2.778 0.437) 5.347 4.709 ( 0.027 1.306 3.065) 3.332 4.941 ( 5.252 1.787 -0.528) 5.573 5.045 ( -7.945 1.881 -0.878) 8.212 5.189 ( 0.428 -1.173 0.402) 1.312 5.239 ( 0.300 -0.436 3.104) 3.149 5.346 ( 3.645 -3.285 5.141) 7.107 5.630 ( -2.595 -1.370 3.484) 4.555 5.993 ( -0.405 2.625 -1.080) 2.867 6.107 ( -4.538 -2.470 -0.728) 5.218 6.249 ( 3.591 -1.471 -1.014) 4.011 7.385 ( -1.109 1.174 -0.408) 1.666 7.443 ( 3.193 -0.685 -0.182) 3.271 7.843 ( -4.882 -1.038 0.858) 5.065 7.951 ( -2.753 -3.485 0.078) 4.442 9.422 ( -0.754 -0.885 0.823) 1.424 9.564 ( 0.936 -1.755 -0.516) 2.055 9.791 ( -2.878 -3.526 0.077) 4.552 9.811 ( -4.206 -5.667 -0.394) 7.069 9.916 ( -2.136 1.480 -0.361) 2.624 9.967 ( 0.383 0.887 -1.032) 1.413 10.022 ( -0.461 -1.053 -0.339) 1.198 10.079 ( -0.015 1.589 2.054) 2.597 10.131 ( 1.318 2.075 0.669) 2.548 10.145 ( 2.038 0.684 1.034) 2.385 10.286 ( 2.057 2.352 -0.338) 3.143 10.313 ( 0.782 -0.521 1.502) 1.772 10.356 ( 1.089 -1.407 1.236) 2.166 10.432 ( 2.517 3.184 -0.992) 4.178 10.578 ( -4.096 7.553 -2.603) 8.978 10.795 ( 4.084 -3.981 -5.411) 7.862 ======================= Grid point 59 (17/40) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 5.486 8.245 3.312) 10.443 1.379 ( 1.022 1.197 2.009) 2.552 1.402 ( 6.806 2.823 3.808) 8.294 1.439 ( 4.462 1.800 1.876) 5.164 1.542 ( -1.680 8.898 1.463) 9.173 1.626 ( -7.541 1.540 2.242) 8.016 1.787 ( 0.994 -0.424 0.385) 1.147 1.834 ( -1.646 -0.218 -2.761) 3.222 1.969 ( -0.749 5.211 1.635) 5.513 2.167 ( 0.217 -4.283 4.093) 5.928 2.252 ( 1.346 -2.863 -2.946) 4.323 2.363 ( 7.134 -1.108 -0.948) 7.281 2.497 ( 0.044 1.956 0.834) 2.127 2.552 ( 4.583 4.957 2.120) 7.076 2.653 ( -2.790 1.173 1.982) 3.618 2.685 ( 1.862 0.456 1.332) 2.334 2.776 ( 5.686 -2.076 -2.609) 6.591 2.862 ( 1.893 -1.821 0.068) 2.628 2.915 ( -4.095 -0.886 -4.134) 5.886 3.104 ( -2.058 2.400 1.614) 3.549 3.269 ( -3.363 -3.479 4.272) 6.455 3.430 ( 0.960 4.911 4.353) 6.632 3.464 ( 0.148 4.734 4.601) 6.603 3.928 ( 1.096 -5.769 -5.681) 8.170 3.974 ( -4.437 -5.785 -2.323) 7.652 4.144 ( 2.485 3.061 -1.892) 4.373 4.227 ( -2.298 1.038 -3.242) 4.108 4.441 ( 2.572 3.839 -5.649) 7.298 4.578 ( 4.741 2.924 0.941) 5.649 4.668 ( 1.535 2.002 2.039) 3.244 4.753 ( 2.537 3.323 1.448) 4.424 4.855 ( -9.122 1.835 -0.069) 9.305 5.017 ( 0.942 4.021 3.200) 5.224 5.201 ( 0.852 -2.678 -1.009) 2.986 5.259 ( 0.841 -2.834 2.915) 4.151 5.431 ( 4.504 -3.870 1.831) 6.214 5.592 ( -1.949 -0.380 -0.538) 2.058 5.946 ( -2.780 -0.863 -2.424) 3.788 6.058 ( -0.893 1.851 0.204) 2.065 6.309 ( 1.933 -1.768 -0.194) 2.627 7.368 ( -0.533 1.205 -0.430) 1.386 7.520 ( 4.154 -0.676 0.026) 4.209 7.736 ( -5.177 -0.728 0.148) 5.230 7.917 ( -0.881 -3.567 0.617) 3.726 9.417 ( 0.017 0.063 0.364) 0.370 9.582 ( 0.745 -3.726 0.310) 3.813 9.741 ( -2.206 -5.290 -0.416) 5.746 9.755 ( -1.248 -4.609 0.088) 4.776 9.887 ( -0.806 1.331 -0.549) 1.650 9.969 ( -0.104 1.640 -0.732) 1.799 10.013 ( -0.256 -1.947 -0.365) 1.998 10.086 ( 0.544 2.455 2.040) 3.238 10.122 ( -0.671 2.626 1.986) 3.360 10.202 ( 2.351 2.156 0.168) 3.194 10.281 ( -1.695 -3.156 -0.278) 3.593 10.338 ( 1.484 3.057 -0.124) 3.401 10.388 ( 1.297 -0.303 1.622) 2.099 10.469 ( 1.166 3.380 -0.616) 3.628 10.521 ( -1.803 6.958 -2.273) 7.538 10.844 ( 1.279 -3.151 -4.602) 5.722 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 10.783 10.783 3.689) 15.689 1.324 ( 4.559 4.559 4.077) 7.628 1.394 ( 0.785 0.785 2.166) 2.434 1.445 ( 3.031 3.031 0.560) 4.324 1.684 ( 2.841 2.841 -0.561) 4.057 1.700 ( 1.445 1.445 -1.400) 2.478 1.813 ( 0.328 0.328 0.832) 0.953 1.821 ( -1.808 -1.808 4.970) 5.589 2.089 ( 8.587 8.587 1.961) 12.301 2.119 ( -1.006 -1.006 10.200) 10.299 2.123 ( 1.226 1.226 -1.039) 2.021 2.295 ( -0.977 -0.977 -6.431) 6.578 2.366 ( 11.716 11.716 1.469) 16.634 2.619 ( -3.551 -3.551 2.057) 5.427 2.668 ( 1.846 1.846 -0.645) 2.689 2.678 ( -1.315 -1.315 -5.756) 6.049 2.779 ( -2.711 -2.711 -1.262) 4.036 2.811 ( -1.836 -1.836 3.903) 4.688 3.013 ( -2.268 -2.268 -3.374) 4.655 3.037 ( 3.124 3.124 6.338) 7.726 3.301 ( 0.840 0.840 -2.470) 2.741 3.480 ( 1.873 1.873 5.581) 6.177 3.514 ( 2.928 2.928 4.010) 5.764 3.833 ( -1.414 -1.414 -6.191) 6.506 3.967 ( -4.818 -4.818 -0.736) 6.853 4.176 ( 0.440 0.440 -1.437) 1.566 4.251 ( -2.321 -2.321 -6.628) 7.396 4.447 ( 3.751 3.751 -4.574) 7.005 4.563 ( 5.749 5.749 2.301) 8.449 4.685 ( 1.755 1.755 1.100) 2.715 4.771 ( 4.494 4.494 2.061) 6.682 4.982 ( 2.400 2.400 -2.452) 4.187 5.061 ( -2.794 -2.794 -0.847) 4.041 5.136 ( -0.903 -0.903 -0.784) 1.499 5.247 ( -2.406 -2.406 6.022) 6.917 5.295 ( 0.746 0.746 3.229) 3.397 5.604 ( -1.134 -1.134 1.863) 2.458 5.969 ( -4.661 -4.661 -2.776) 7.153 6.126 ( 3.017 3.017 0.426) 4.287 6.231 ( 0.475 0.475 -0.961) 1.172 7.411 ( 0.378 0.378 -0.003) 0.534 7.440 ( 1.800 1.800 -0.404) 2.577 7.811 ( -2.868 -2.868 0.838) 4.141 7.867 ( -4.459 -4.459 -0.053) 6.306 9.412 ( 0.026 0.026 1.113) 1.113 9.536 ( -1.171 -1.171 -0.753) 1.819 9.703 ( -5.327 -5.327 0.133) 7.535 9.727 ( -3.092 -3.092 0.149) 4.375 9.940 ( -0.325 -0.325 0.532) 0.703 9.940 ( -0.832 -0.832 -0.645) 1.341 10.001 ( -1.431 -1.431 0.439) 2.071 10.143 ( 1.689 1.689 0.627) 2.470 10.148 ( -0.568 -0.568 -0.854) 1.172 10.160 ( 3.778 3.778 1.604) 5.578 10.311 ( 0.250 0.250 1.347) 1.393 10.335 ( 1.277 1.277 2.377) 2.985 10.372 ( 3.517 3.517 -0.321) 4.984 10.492 ( 2.800 2.800 -1.785) 4.344 10.691 ( 1.078 1.078 -2.357) 2.807 10.720 ( -0.407 -0.407 -4.890) 4.923 ======================= Grid point 66 (19/40) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.622 3.541 2.606) 4.440 1.396 ( 1.234 0.685 2.836) 3.168 1.466 ( 1.712 4.226 0.800) 4.629 1.507 ( 7.417 4.010 3.087) 8.979 1.646 ( -6.127 1.602 2.025) 6.649 1.742 ( 2.910 4.894 0.515) 5.717 1.802 ( 0.536 4.189 2.690) 5.007 1.818 ( -1.177 1.175 1.127) 2.009 2.045 ( -2.434 1.397 5.793) 6.437 2.142 ( 0.989 1.938 3.599) 4.205 2.258 ( 2.376 3.316 -4.426) 6.019 2.347 ( 8.240 -0.305 -1.683) 8.415 2.507 ( -4.018 0.185 1.439) 4.272 2.601 ( -3.394 -1.673 -1.720) 4.157 2.652 ( 0.900 -0.064 -0.618) 1.093 2.698 ( 7.938 0.057 -1.692) 8.117 2.754 ( 1.051 -1.378 -2.718) 3.223 2.818 ( 1.956 -0.367 4.009) 4.476 2.928 ( -4.389 2.463 -4.135) 6.514 3.137 ( 5.124 0.391 3.765) 6.371 3.247 ( -6.354 1.284 -0.016) 6.482 3.510 ( 1.750 1.741 4.716) 5.324 3.540 ( -0.654 3.393 4.152) 5.402 3.829 ( -0.291 -3.825 -3.191) 4.989 3.866 ( -3.086 -5.065 -0.808) 5.986 4.192 ( 0.891 1.313 -1.013) 1.882 4.213 ( -1.483 -2.088 -6.135) 6.648 4.512 ( 2.419 4.037 -2.572) 5.363 4.666 ( 2.251 5.921 1.251) 6.457 4.721 ( 5.252 3.517 1.693) 6.544 4.841 ( 2.238 5.179 0.160) 5.644 4.907 ( -8.553 3.510 -0.318) 9.251 5.067 ( 3.547 -0.736 -0.293) 3.634 5.138 ( -1.753 -3.420 0.762) 3.918 5.199 ( -0.506 -2.365 2.168) 3.248 5.330 ( 1.543 -6.306 1.479) 6.658 5.585 ( -0.844 -0.325 0.623) 1.098 5.893 ( -2.361 -3.350 -2.544) 4.824 6.145 ( -0.180 5.909 -0.174) 5.915 6.270 ( 2.007 -2.037 -0.427) 2.891 7.403 ( -0.447 2.353 0.046) 2.396 7.508 ( 3.938 -0.324 -0.122) 3.953 7.720 ( -5.022 -0.866 0.121) 5.097 7.824 ( -0.781 -6.093 0.407) 6.156 9.423 ( 0.782 0.646 0.631) 1.195 9.519 ( -0.666 -2.615 -0.179) 2.705 9.626 ( -2.394 -5.948 0.373) 6.423 9.684 ( -1.238 -3.128 0.331) 3.380 9.911 ( -0.804 1.038 0.181) 1.326 9.955 ( 0.695 -2.074 0.449) 2.233 9.975 ( -1.116 -1.333 0.254) 1.757 10.135 ( -0.419 -1.390 -1.706) 2.241 10.154 ( 0.205 2.712 1.866) 3.298 10.239 ( 3.479 2.987 0.954) 4.684 10.290 ( -1.909 2.994 1.258) 3.767 10.367 ( 1.144 -0.143 2.187) 2.473 10.433 ( 2.195 4.578 -0.682) 5.123 10.531 ( 1.194 2.855 -2.093) 3.736 10.637 ( -2.319 5.073 -2.614) 6.160 10.772 ( 1.751 -4.182 -3.669) 5.833 ======================= Grid point 73 (20/40) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 1.139 1.139 3.603) 3.946 1.406 ( 0.788 0.788 3.606) 3.775 1.513 ( 0.934 0.934 1.377) 1.908 1.575 ( 3.132 3.132 2.930) 5.311 1.634 ( -2.775 -2.775 3.327) 5.145 1.772 ( 1.351 1.351 2.108) 2.845 1.805 ( 0.101 0.101 -1.402) 1.410 1.959 ( 4.871 4.871 3.169) 7.583 2.068 ( 1.049 1.049 9.022) 9.143 2.169 ( 1.179 1.179 2.049) 2.642 2.345 ( 2.384 2.384 -6.096) 6.966 2.371 ( 4.477 4.477 -1.185) 6.442 2.454 ( -4.352 -4.352 0.027) 6.155 2.550 ( -2.188 -2.188 -1.274) 3.346 2.615 ( -3.192 -3.192 0.077) 4.515 2.657 ( -3.609 -3.609 -2.199) 5.558 2.834 ( 7.860 7.860 -4.379) 11.948 2.856 ( 2.870 2.870 1.921) 4.491 2.943 ( -1.585 -1.585 -3.173) 3.885 3.165 ( 2.690 2.690 0.040) 3.804 3.253 ( -1.779 -1.779 -0.198) 2.524 3.515 ( 0.153 0.153 6.106) 6.110 3.544 ( -2.218 -2.218 5.469) 6.305 3.803 ( -0.170 -0.170 -1.147) 1.172 3.806 ( -0.827 -0.827 -0.507) 1.274 4.166 ( -1.555 -1.555 -10.624) 10.849 4.204 ( -0.195 -0.195 3.401) 3.412 4.586 ( 2.845 2.845 -0.645) 4.075 4.757 ( 2.377 2.377 3.781) 5.059 4.815 ( 6.916 6.916 0.194) 9.782 4.913 ( 1.537 1.537 -0.189) 2.182 4.961 ( -1.657 -1.657 -0.776) 2.468 4.997 ( -0.904 -0.904 -0.441) 1.352 5.070 ( -3.655 -3.655 0.549) 5.199 5.188 ( -0.097 -0.097 0.094) 0.166 5.227 ( -3.406 -3.406 -0.082) 4.817 5.579 ( -0.332 -0.332 1.443) 1.518 5.852 ( -0.918 -0.918 -2.399) 2.728 6.231 ( 1.676 1.676 -0.448) 2.412 6.244 ( 0.225 0.225 -0.638) 0.712 7.440 ( 0.976 0.976 0.947) 1.674 7.526 ( 2.227 2.227 -0.462) 3.184 7.705 ( -2.375 -2.375 0.117) 3.361 7.710 ( -3.089 -3.089 0.027) 4.369 9.445 ( 1.562 1.562 0.684) 2.312 9.486 ( -1.044 -1.044 -0.313) 1.509 9.534 ( -3.361 -3.361 0.929) 4.843 9.642 ( -1.181 -1.181 0.581) 1.768 9.925 ( 0.065 0.065 0.575) 0.582 9.929 ( -0.170 -0.170 1.078) 1.105 9.952 ( -0.931 -0.931 -0.287) 1.348 10.110 ( -0.812 -0.812 -2.182) 2.465 10.177 ( 0.267 0.267 2.183) 2.215 10.302 ( 2.982 2.982 1.079) 4.353 10.335 ( 0.596 0.596 1.355) 1.596 10.360 ( -0.153 -0.153 1.767) 1.780 10.510 ( 2.798 2.798 -0.919) 4.063 10.568 ( 1.080 1.080 -3.029) 3.392 10.702 ( -0.350 -0.350 -2.850) 2.893 10.704 ( -0.348 -0.348 -2.443) 2.492 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 0.000 21.537) 21.537 0.989 ( 0.000 0.000 21.537) 21.537 1.380 ( -0.000 -0.000 -1.711) 1.711 1.380 ( 0.000 0.000 -1.711) 1.711 1.472 ( 0.000 0.000 -4.598) 4.598 1.472 ( 0.000 0.000 -4.598) 4.598 1.665 ( 0.000 0.000 31.684) 31.684 1.844 ( 0.000 0.000 -9.797) 9.797 1.844 ( 0.000 0.000 -9.797) 9.797 2.001 ( 0.000 0.000 13.040) 13.040 2.018 ( -0.000 0.000 -0.291) 0.291 2.468 ( 0.000 0.000 -6.176) 6.176 2.468 ( -0.000 0.000 -6.176) 6.176 2.480 ( -0.000 0.000 -2.700) 2.700 2.572 ( 0.000 0.000 3.163) 3.163 2.847 ( 0.000 -0.000 3.084) 3.084 2.868 ( 0.000 0.000 4.200) 4.200 2.952 ( 0.000 0.000 1.248) 1.248 2.952 ( 0.000 0.000 1.248) 1.248 3.148 ( 0.000 0.000 5.494) 5.494 3.148 ( 0.000 -0.000 5.494) 5.494 3.351 ( 0.000 0.000 -28.952) 28.952 3.504 ( 0.000 0.000 2.812) 2.812 3.504 ( -0.000 -0.000 2.812) 2.812 3.728 ( 0.000 0.000 1.357) 1.357 4.024 ( 0.000 0.000 -10.128) 10.128 4.321 ( 0.000 0.000 -1.440) 1.440 4.321 ( 0.000 0.000 -1.440) 1.440 4.379 ( 0.000 0.000 4.475) 4.475 4.482 ( 0.000 0.000 -0.578) 0.578 4.789 ( -0.000 -0.000 2.184) 2.184 4.789 ( 0.000 0.000 2.184) 2.184 5.178 ( 0.000 -0.000 -1.820) 1.820 5.178 ( -0.000 -0.000 -1.820) 1.820 5.308 ( 0.000 0.000 5.162) 5.162 5.378 ( 0.000 0.000 0.263) 0.263 5.890 ( 0.000 0.000 0.719) 0.719 5.983 ( 0.000 0.000 -2.533) 2.533 6.245 ( -0.000 -0.000 -0.135) 0.135 6.266 ( 0.000 0.000 -0.566) 0.566 7.395 ( 0.000 0.000 -0.382) 0.382 7.395 ( 0.000 0.000 -0.382) 0.382 7.981 ( 0.000 0.000 2.102) 2.102 8.048 ( 0.000 0.000 -1.091) 1.091 9.498 ( 0.000 -0.000 -0.002) 0.002 9.498 ( 0.000 0.000 -0.002) 0.002 9.902 ( 0.000 0.000 1.867) 1.867 9.918 ( 0.000 0.000 0.987) 0.987 10.016 ( 0.000 0.000 -0.095) 0.095 10.016 ( 0.000 -0.000 -0.095) 0.095 10.050 ( -0.000 -0.000 -0.138) 0.138 10.058 ( 0.000 0.000 -0.505) 0.505 10.069 ( 0.000 0.000 0.282) 0.282 10.069 ( 0.000 0.000 0.282) 0.282 10.189 ( 0.000 0.000 -0.270) 0.270 10.244 ( 0.000 0.000 -2.672) 2.672 10.399 ( 0.000 0.000 -0.168) 0.168 10.399 ( 0.000 0.000 -0.168) 0.168 10.494 ( 0.000 0.000 2.062) 2.062 10.588 ( 0.000 -0.000 -2.283) 2.283 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 4.933 0.000 18.962) 19.593 1.096 ( 9.463 0.000 17.520) 19.912 1.384 ( 0.424 0.000 -1.013) 1.098 1.398 ( 1.251 0.000 -0.325) 1.293 1.464 ( -0.738 0.000 -4.213) 4.277 1.535 ( 6.277 0.000 -4.604) 7.784 1.748 ( 6.731 0.000 15.098) 16.531 1.817 ( -2.566 0.000 -9.186) 9.538 1.870 ( 3.403 0.000 -0.256) 3.413 2.011 ( 0.145 0.000 3.777) 3.779 2.101 ( 10.049 0.000 7.288) 12.413 2.401 ( -3.804 0.000 -1.451) 4.071 2.439 ( -2.599 0.000 -4.558) 5.247 2.506 ( -2.042 0.000 1.081) 2.311 2.577 ( 2.573 0.000 -0.608) 2.644 2.803 ( -3.671 0.000 2.636) 4.519 2.871 ( -0.401 0.000 0.912) 0.997 2.930 ( -2.809 0.000 0.422) 2.841 3.017 ( 5.139 0.000 4.272) 6.683 3.148 ( -0.046 0.000 2.432) 2.433 3.155 ( 1.139 0.000 3.902) 4.065 3.407 ( 4.754 0.000 -20.334) 20.883 3.482 ( -1.620 0.000 2.800) 3.235 3.563 ( 5.725 0.000 -1.828) 6.009 3.791 ( 6.187 0.000 0.943) 6.258 4.066 ( 4.044 0.000 -9.795) 10.597 4.295 ( -3.600 0.000 -2.408) 4.331 4.301 ( -1.732 0.000 -0.832) 1.922 4.415 ( 3.201 0.000 3.896) 5.043 4.522 ( 4.079 0.000 -0.491) 4.108 4.777 ( -1.187 0.000 2.133) 2.441 4.824 ( 4.037 0.000 1.918) 4.469 5.134 ( -4.630 0.000 -1.558) 4.885 5.180 ( 0.858 0.000 -1.748) 1.947 5.309 ( -0.756 0.000 4.252) 4.318 5.391 ( 2.029 0.000 1.107) 2.312 5.881 ( -5.174 0.000 0.601) 5.209 5.972 ( 0.847 0.000 2.120) 2.283 6.187 ( -2.755 0.000 -0.773) 2.861 6.221 ( -3.907 0.000 -0.779) 3.984 7.386 ( -0.918 0.000 -0.412) 1.006 7.405 ( 1.226 0.000 -0.330) 1.270 7.957 ( -2.767 0.000 1.865) 3.337 8.026 ( -2.073 0.000 -0.857) 2.243 9.475 ( -1.940 0.000 0.252) 1.956 9.527 ( 2.670 0.000 -0.330) 2.691 9.899 ( -1.025 0.000 1.020) 1.446 9.917 ( -5.643 0.000 -0.487) 5.664 9.924 ( 0.496 0.000 1.537) 1.615 9.994 ( -4.181 0.000 -0.588) 4.222 10.036 ( 2.460 0.000 0.014) 2.460 10.042 ( -1.892 0.000 -0.457) 1.946 10.083 ( 1.452 0.000 0.449) 1.519 10.154 ( 3.638 0.000 0.374) 3.657 10.205 ( 0.935 0.000 -0.473) 1.048 10.280 ( 3.616 0.000 -1.342) 3.857 10.395 ( 0.901 0.000 2.886) 3.024 10.398 ( -0.084 0.000 -0.606) 0.612 10.501 ( -2.491 0.000 -1.296) 2.808 10.619 ( 4.507 0.000 -3.915) 5.970 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 6.368 0.000 12.672) 14.182 1.294 ( 10.984 0.000 10.443) 15.156 1.393 ( 0.280 0.000 0.095) 0.296 1.418 ( 0.927 0.000 0.244) 0.958 1.456 ( 0.259 0.000 -2.281) 2.296 1.644 ( 4.215 0.000 -1.666) 4.532 1.758 ( -3.550 0.000 -7.656) 8.439 1.794 ( -1.274 0.000 -0.245) 1.297 1.992 ( 3.601 0.000 2.260) 4.252 2.091 ( 11.896 0.000 1.641) 12.008 2.291 ( 2.397 0.000 1.171) 2.668 2.334 ( -1.174 0.000 1.325) 1.770 2.399 ( -0.967 0.000 -1.029) 1.412 2.508 ( 7.207 0.000 9.065) 11.581 2.643 ( 4.294 0.000 2.459) 4.948 2.728 ( -4.378 0.000 0.398) 4.396 2.841 ( -6.258 0.000 0.442) 6.274 2.852 ( -0.843 0.000 0.550) 1.007 3.020 ( -4.610 0.000 3.538) 5.811 3.140 ( -1.002 0.000 0.287) 1.043 3.255 ( 8.224 0.000 2.356) 8.555 3.461 ( -0.608 0.000 2.258) 2.339 3.491 ( 3.672 0.000 -6.482) 7.450 3.685 ( 6.404 0.000 -9.003) 11.048 3.935 ( 8.354 0.000 0.070) 8.354 4.159 ( 5.331 0.000 -7.749) 9.406 4.162 ( -10.216 0.000 -2.232) 10.457 4.263 ( -2.073 0.000 -0.433) 2.118 4.486 ( 4.306 0.000 2.447) 4.953 4.615 ( 4.844 0.000 -0.234) 4.849 4.752 ( -0.941 0.000 2.124) 2.323 4.938 ( 7.367 0.000 0.543) 7.387 5.010 ( -8.217 0.000 -0.785) 8.255 5.216 ( 1.754 0.000 0.717) 1.894 5.292 ( 0.759 0.000 2.408) 2.525 5.440 ( 2.181 0.000 1.543) 2.672 5.725 ( -8.652 0.000 3.217) 9.230 5.962 ( -2.553 0.000 0.733) 2.656 6.111 ( -4.991 0.000 -1.887) 5.336 6.244 ( 5.118 0.000 -0.910) 5.198 7.364 ( -1.224 0.000 -0.476) 1.314 7.447 ( 3.364 0.000 -0.162) 3.368 7.871 ( -6.210 0.000 0.810) 6.263 7.988 ( -1.650 0.000 0.153) 1.657 9.441 ( -1.496 0.000 0.372) 1.541 9.584 ( 3.233 0.000 -0.083) 3.234 9.826 ( -4.097 0.000 -1.331) 4.307 9.873 ( -1.545 0.000 1.198) 1.955 9.912 ( -4.117 0.000 -0.986) 4.233 9.918 ( -0.779 0.000 1.102) 1.350 10.013 ( -1.140 0.000 -0.553) 1.267 10.098 ( 3.087 0.000 0.451) 3.120 10.112 ( 1.825 0.000 0.542) 1.904 10.187 ( 0.254 0.000 1.880) 1.897 10.227 ( 1.856 0.000 -1.323) 2.279 10.353 ( 3.157 0.000 0.228) 3.166 10.396 ( 0.171 0.000 -1.495) 1.505 10.419 ( -4.199 0.000 -1.667) 4.518 10.436 ( 1.861 0.000 4.204) 4.598 10.706 ( 3.794 0.000 -6.404) 7.444 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 2.754 0.000 5.108) 5.803 1.396 ( 0.236 0.000 2.043) 2.057 1.421 ( 0.674 0.000 -0.075) 0.678 1.475 ( 1.205 0.000 0.533) 1.318 1.499 ( 8.614 0.000 4.823) 9.872 1.664 ( -3.138 0.000 2.164) 3.811 1.694 ( -2.564 0.000 -5.820) 6.360 1.769 ( 0.077 0.000 -1.731) 1.732 2.029 ( 0.997 0.000 5.732) 5.818 2.233 ( -0.929 0.000 -1.258) 1.563 2.242 ( -0.950 0.000 -2.784) 2.941 2.408 ( 1.326 0.000 2.167) 2.541 2.417 ( 10.164 0.000 1.307) 10.247 2.596 ( -3.628 0.000 1.103) 3.792 2.649 ( -3.209 0.000 -2.232) 3.909 2.707 ( -2.510 0.000 0.993) 2.699 2.848 ( 11.658 0.000 5.548) 12.910 2.856 ( 1.499 0.000 1.766) 2.316 2.921 ( -4.714 0.000 1.603) 4.979 3.097 ( -3.875 0.000 1.877) 4.306 3.379 ( 3.894 0.000 1.114) 4.050 3.453 ( -0.390 0.000 1.711) 1.755 3.539 ( 1.370 0.000 7.004) 7.137 3.778 ( 2.973 0.000 -11.564) 11.940 3.968 ( -7.834 0.000 -4.720) 9.146 4.070 ( 4.953 0.000 -0.787) 5.015 4.204 ( -1.583 0.000 0.037) 1.584 4.264 ( 2.589 0.000 -5.527) 6.103 4.560 ( 2.346 0.000 -0.127) 2.349 4.686 ( 4.014 0.000 1.402) 4.252 4.759 ( 1.121 0.000 1.466) 1.845 4.844 ( -8.437 0.000 0.268) 8.442 5.056 ( 3.925 0.000 3.664) 5.370 5.217 ( -0.162 0.000 0.753) 0.770 5.348 ( 1.841 0.000 2.314) 2.957 5.476 ( 3.824 0.000 -0.957) 3.942 5.589 ( -6.523 0.000 0.452) 6.538 5.904 ( -2.407 0.000 -1.560) 2.868 6.050 ( -1.445 0.000 -0.492) 1.527 6.324 ( 2.472 0.000 -0.158) 2.477 7.346 ( -0.573 0.000 -0.523) 0.776 7.528 ( 4.422 0.000 0.022) 4.422 7.746 ( -5.756 0.000 0.143) 5.758 7.966 ( -0.614 0.000 0.697) 0.929 9.422 ( -0.470 0.000 0.240) 0.527 9.640 ( 2.316 0.000 0.611) 2.395 9.763 ( -2.338 0.000 -1.663) 2.869 9.850 ( -0.691 0.000 1.686) 1.822 9.853 ( -1.817 0.000 -1.598) 2.420 9.906 ( -0.362 0.000 0.504) 0.621 9.998 ( -0.400 0.000 -0.273) 0.484 10.131 ( 0.593 0.000 1.055) 1.210 10.150 ( 1.966 0.000 0.857) 2.144 10.179 ( -0.927 0.000 2.429) 2.599 10.277 ( 2.676 0.000 -1.424) 3.031 10.343 ( -2.629 0.000 -1.911) 3.250 10.358 ( -1.375 0.000 -1.803) 2.268 10.426 ( 1.542 0.000 0.026) 1.543 10.472 ( 1.124 0.000 4.612) 4.747 10.754 ( 1.247 0.000 -6.838) 6.951 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 5.454 5.454 15.262) 17.100 1.191 ( 8.245 8.245 13.643) 17.947 1.396 ( 0.684 0.684 -0.126) 0.976 1.405 ( 0.696 0.696 0.525) 1.115 1.521 ( 3.072 3.072 -3.839) 5.797 1.548 ( 3.845 3.845 -3.980) 6.738 1.780 ( 2.697 2.697 3.835) 5.409 1.847 ( 0.727 0.727 -8.289) 8.352 1.883 ( 3.579 3.579 5.669) 7.600 2.031 ( 0.408 0.408 -1.546) 1.650 2.142 ( 7.054 7.054 12.970) 16.362 2.333 ( -4.071 -4.071 -1.449) 5.937 2.432 ( -2.677 -2.677 3.995) 5.504 2.543 ( 1.432 1.432 -3.721) 4.236 2.566 ( 1.169 1.169 -0.080) 1.655 2.781 ( -2.795 -2.795 1.536) 4.241 2.854 ( -1.482 -1.482 -0.738) 2.222 2.960 ( -0.290 -0.290 3.852) 3.874 3.029 ( 3.096 3.096 3.202) 5.424 3.100 ( -2.335 -2.335 1.293) 3.546 3.203 ( 2.197 2.197 2.502) 3.989 3.435 ( 2.820 2.820 -14.033) 14.588 3.522 ( 0.787 0.787 2.211) 2.476 3.554 ( 2.842 2.842 -4.905) 6.342 3.847 ( 5.552 5.552 0.914) 7.904 4.110 ( 4.213 4.213 -9.605) 11.303 4.265 ( -3.366 -3.366 -1.716) 5.060 4.283 ( -2.135 -2.135 -2.049) 3.649 4.456 ( 3.665 3.665 3.768) 6.408 4.555 ( 3.466 3.466 -0.714) 4.953 4.781 ( -0.035 -0.035 3.282) 3.282 4.839 ( 2.418 2.418 0.462) 3.450 5.132 ( -1.936 -1.936 -1.258) 3.014 5.146 ( -1.220 -1.220 -2.012) 2.650 5.331 ( 1.063 1.063 4.237) 4.496 5.383 ( 0.147 0.147 1.267) 1.284 5.871 ( -6.291 -6.291 5.265) 10.339 5.951 ( 2.235 2.235 -0.435) 3.191 6.174 ( -4.053 -4.053 -1.059) 5.828 6.177 ( -0.231 -0.231 -1.399) 1.437 7.397 ( 0.252 0.252 -0.345) 0.496 7.397 ( 0.143 0.143 -0.359) 0.412 7.938 ( -2.148 -2.148 1.890) 3.578 7.997 ( -2.626 -2.626 -0.894) 3.819 9.470 ( -1.097 -1.097 1.338) 2.049 9.524 ( 0.567 0.567 -1.293) 1.522 9.858 ( -3.737 -3.737 0.469) 5.306 9.880 ( -3.567 -3.567 -0.291) 5.052 9.954 ( -0.396 -0.396 0.223) 0.602 9.955 ( 0.459 0.459 0.732) 0.979 10.026 ( -1.017 -1.017 -0.117) 1.443 10.055 ( 1.681 1.681 -0.456) 2.421 10.132 ( 0.853 0.853 0.730) 1.409 10.138 ( 1.081 1.081 0.095) 1.532 10.244 ( 2.599 2.599 0.566) 3.719 10.301 ( 2.458 2.458 -1.473) 3.775 10.381 ( -0.796 -0.796 1.245) 1.679 10.402 ( 1.007 1.007 2.734) 3.083 10.564 ( 1.851 1.851 -5.051) 5.690 10.596 ( 0.546 0.546 -3.022) 3.119 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 7.129 6.358 8.925) 13.073 1.343 ( 7.487 4.408 6.809) 11.039 1.410 ( 1.081 1.341 1.183) 2.090 1.420 ( 1.105 0.661 0.599) 1.420 1.544 ( 1.374 8.620 -0.678) 8.755 1.652 ( 4.128 1.197 -0.875) 4.386 1.795 ( -1.236 2.536 -2.312) 3.648 1.833 ( -1.845 4.295 -2.822) 5.460 2.009 ( 3.213 1.848 0.509) 3.741 2.074 ( 10.138 -1.300 -0.199) 10.223 2.239 ( -2.173 -2.427 0.195) 3.264 2.319 ( -1.153 -1.086 3.112) 3.492 2.423 ( 7.770 -0.345 7.640) 10.903 2.546 ( 2.370 4.471 1.047) 5.168 2.627 ( 3.641 -0.896 2.375) 4.438 2.722 ( -3.583 -1.805 0.016) 4.012 2.810 ( -2.213 -2.353 0.113) 3.232 2.896 ( -4.840 3.215 2.684) 6.400 3.001 ( -5.490 -1.411 1.428) 5.846 3.143 ( 3.278 -0.766 2.903) 4.445 3.248 ( 3.358 -0.129 -0.583) 3.410 3.495 ( 2.121 2.199 -1.359) 3.344 3.512 ( 0.967 3.320 -2.269) 4.136 3.667 ( 6.596 -1.166 -7.056) 9.728 3.972 ( 6.316 3.041 1.025) 7.085 4.137 ( -8.336 -1.223 -2.538) 8.799 4.204 ( 2.979 1.937 -5.527) 6.571 4.250 ( 0.159 -0.500 -3.643) 3.681 4.527 ( 3.685 4.068 2.713) 6.123 4.638 ( 4.445 2.220 -0.471) 4.991 4.769 ( -0.601 2.053 2.720) 3.460 4.929 ( 5.990 -0.701 -0.665) 6.067 5.025 ( -6.807 1.660 -0.918) 7.067 5.189 ( 3.440 -3.371 -0.253) 4.822 5.312 ( -1.720 2.234 3.281) 4.326 5.419 ( 2.082 -2.297 2.066) 3.725 5.718 ( -7.957 -1.589 4.739) 9.396 5.957 ( -2.981 -1.234 -2.454) 4.054 6.096 ( -3.166 -0.032 -0.334) 3.184 6.226 ( 4.788 -1.617 -1.090) 5.170 7.376 ( -1.155 1.368 -0.401) 1.835 7.439 ( 3.412 -0.759 -0.188) 3.501 7.861 ( -6.018 -0.941 0.871) 6.153 7.953 ( -1.754 -3.684 0.054) 4.081 9.442 ( -1.368 0.104 1.027) 1.714 9.551 ( 1.988 -2.643 -0.712) 3.383 9.785 ( -3.606 -3.225 -0.536) 4.868 9.805 ( -3.870 -5.314 -0.195) 6.577 9.924 ( -1.951 1.391 0.918) 2.566 9.963 ( 0.102 2.059 0.469) 2.114 10.012 ( -0.585 -0.936 -0.489) 1.207 10.108 ( 2.255 0.314 -0.004) 2.276 10.125 ( 0.867 2.216 0.194) 2.388 10.176 ( 1.478 -0.380 1.216) 1.951 10.280 ( 1.589 4.324 -0.324) 4.618 10.344 ( -0.707 0.396 1.867) 2.035 10.379 ( 2.385 -0.068 -0.188) 2.393 10.439 ( 2.501 0.500 2.848) 3.824 10.511 ( -3.371 6.027 -3.796) 7.880 10.677 ( 4.157 -2.778 -5.894) 7.729 ======================= Grid point 108 (27/40) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 1.805 5.744 3.177) 6.808 1.417 ( 1.418 1.190 1.073) 2.140 1.431 ( 0.422 1.571 1.588) 2.274 1.513 ( 7.104 1.765 2.554) 7.752 1.576 ( 1.466 10.559 1.991) 10.844 1.674 ( -2.180 1.395 2.724) 3.758 1.775 ( -0.194 4.158 -1.529) 4.434 1.789 ( -1.747 4.436 -1.508) 5.000 2.034 ( 0.735 0.978 3.674) 3.872 2.183 ( -1.440 -3.589 -2.909) 4.839 2.224 ( -1.280 -0.669 0.983) 1.747 2.343 ( 8.158 -2.550 -0.488) 8.562 2.516 ( 2.487 3.160 1.006) 4.145 2.588 ( -3.272 -0.775 0.369) 3.383 2.656 ( -0.378 -0.340 -2.548) 2.598 2.738 ( -0.539 2.674 4.248) 5.048 2.778 ( 3.562 -3.709 2.960) 5.933 2.850 ( -1.157 -1.474 0.089) 1.876 2.916 ( 0.003 -0.928 2.561) 2.724 3.147 ( -1.781 4.573 2.874) 5.687 3.310 ( 1.984 -5.797 0.652) 6.162 3.497 ( -0.125 4.716 1.866) 5.073 3.576 ( 3.709 2.418 4.290) 6.165 3.758 ( 2.129 -1.632 -8.746) 9.148 3.919 ( -7.332 -3.946 -3.307) 8.959 4.119 ( 4.297 3.767 -0.081) 5.715 4.187 ( -2.299 -2.118 -0.742) 3.213 4.318 ( 3.295 5.164 -6.303) 8.790 4.585 ( 1.683 3.021 -0.113) 3.460 4.707 ( 4.083 1.976 1.633) 4.821 4.779 ( 1.109 2.220 0.996) 2.674 4.856 ( -8.076 1.602 0.096) 8.234 5.072 ( 5.806 0.716 1.749) 6.106 5.204 ( -2.190 -1.327 1.420) 2.927 5.316 ( 1.184 -3.203 2.281) 4.106 5.456 ( 3.334 -2.753 0.435) 4.345 5.588 ( -6.102 0.383 0.378) 6.126 5.893 ( -2.229 -1.979 -2.536) 3.913 6.059 ( -0.888 2.180 -0.049) 2.355 6.304 ( 2.456 -1.967 -0.244) 3.156 7.359 ( -0.541 1.464 -0.423) 1.617 7.521 ( 4.415 -0.720 0.010) 4.473 7.739 ( -5.705 -0.742 0.140) 5.755 7.931 ( -0.601 -3.730 0.626) 3.829 9.426 ( -0.417 0.362 0.387) 0.674 9.588 ( 1.564 -4.335 0.279) 4.617 9.727 ( -2.210 -3.581 -0.810) 4.286 9.751 ( -1.493 -4.953 -0.331) 5.184 9.898 ( -0.742 1.529 1.321) 2.152 9.958 ( -0.333 2.901 -0.241) 2.930 10.007 ( -0.044 -0.999 -0.252) 1.031 10.129 ( 0.790 2.338 1.877) 3.101 10.142 ( 0.105 -1.880 -0.098) 1.885 10.208 ( 1.641 2.481 0.354) 2.995 10.290 ( -1.715 0.250 1.394) 2.225 10.324 ( 0.850 3.667 -1.059) 3.910 10.426 ( 1.540 0.110 0.846) 1.761 10.463 ( -1.529 6.136 -3.093) 7.040 10.478 ( 1.159 0.556 2.689) 2.980 10.730 ( 1.441 -2.254 -6.397) 6.934 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 6.984 6.984 4.128) 10.705 1.405 ( 2.137 2.137 3.241) 4.431 1.441 ( 2.575 2.575 1.835) 4.078 1.457 ( 2.966 2.966 0.391) 4.213 1.693 ( 3.389 3.389 1.389) 4.989 1.696 ( 4.613 4.613 1.944) 6.807 1.837 ( 0.808 0.808 0.912) 1.462 1.908 ( 2.065 2.065 2.343) 3.744 2.056 ( 1.675 1.675 -5.592) 6.073 2.082 ( 6.393 6.393 -2.398) 9.354 2.226 ( -0.942 -0.942 1.170) 1.773 2.290 ( -2.295 -2.295 4.611) 5.638 2.451 ( 4.769 4.769 4.109) 7.898 2.598 ( 0.896 0.896 -3.898) 4.099 2.654 ( 3.515 3.515 6.506) 8.187 2.669 ( -3.251 -3.251 1.013) 4.708 2.747 ( -3.658 -3.658 -1.465) 5.377 2.887 ( -3.390 -3.390 2.899) 5.602 3.008 ( -1.506 -1.506 2.611) 3.369 3.114 ( 1.207 1.207 0.517) 1.784 3.262 ( 0.815 0.815 -0.172) 1.165 3.531 ( 2.293 2.293 -4.458) 5.512 3.598 ( 3.296 3.296 3.785) 6.004 3.674 ( 2.991 2.991 -5.866) 7.232 3.977 ( -4.303 -4.303 2.204) 6.471 4.131 ( -4.944 -4.944 -4.955) 8.570 4.163 ( 3.302 3.302 0.464) 4.692 4.330 ( 6.129 6.129 -6.785) 11.008 4.614 ( 4.537 4.537 2.730) 6.973 4.691 ( 3.175 3.175 -0.610) 4.531 4.822 ( 2.381 2.381 2.880) 4.431 4.930 ( 1.985 1.985 -2.655) 3.863 5.057 ( -2.032 -2.032 0.518) 2.920 5.113 ( -0.573 -0.573 -1.555) 1.754 5.350 ( -2.791 -2.791 3.632) 5.364 5.355 ( -0.747 -0.747 2.478) 2.694 5.667 ( -3.118 -3.118 4.640) 6.401 5.889 ( -4.797 -4.797 -5.122) 8.500 6.142 ( 2.430 2.430 1.196) 3.639 6.205 ( 0.924 0.924 -1.608) 2.072 7.412 ( 0.840 0.840 0.185) 1.203 7.430 ( 1.647 1.647 -0.587) 2.402 7.832 ( -3.336 -3.336 1.144) 4.854 7.864 ( -4.224 -4.224 -0.359) 5.984 9.442 ( -0.202 -0.202 1.830) 1.852 9.514 ( -0.919 -0.919 -1.488) 1.975 9.708 ( -4.618 -4.618 0.317) 6.539 9.725 ( -3.020 -3.020 -0.350) 4.285 9.947 ( -0.569 -0.569 1.093) 1.357 9.952 ( -0.076 -0.076 0.570) 0.580 10.005 ( -1.005 -1.005 0.399) 1.476 10.099 ( -0.720 -0.720 -3.060) 3.225 10.180 ( 2.016 2.016 1.961) 3.460 10.194 ( 3.183 3.183 1.486) 4.740 10.351 ( 1.498 1.498 1.727) 2.733 10.374 ( 2.021 2.021 1.581) 3.266 10.386 ( 1.682 1.682 1.546) 2.837 10.456 ( 1.391 1.391 -0.828) 2.135 10.606 ( 0.784 0.784 -5.819) 5.924 10.628 ( 0.887 0.887 -3.891) 4.088 ======================= Grid point 115 (29/40) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.291 4.254 2.349) 4.868 1.459 ( 2.155 1.806 2.954) 4.078 1.482 ( 0.773 4.845 0.658) 4.950 1.560 ( 6.653 3.228 1.592) 7.564 1.700 ( -3.071 1.368 3.245) 4.672 1.772 ( 4.449 4.769 2.773) 7.087 1.840 ( -0.581 0.801 1.852) 2.099 1.887 ( -2.192 9.415 3.918) 10.431 2.093 ( 2.773 4.492 -3.124) 6.134 2.166 ( -3.588 2.772 -0.911) 4.624 2.236 ( -0.766 1.424 2.919) 3.337 2.307 ( 10.365 -1.039 -2.275) 10.663 2.520 ( -1.346 -1.827 -1.373) 2.652 2.553 ( -3.621 -2.774 0.163) 4.564 2.625 ( -0.235 -2.195 -2.487) 3.325 2.700 ( -1.292 -5.289 -0.734) 5.494 2.743 ( 2.885 0.238 3.811) 4.786 2.868 ( 2.360 -3.221 0.580) 4.035 2.924 ( -4.162 6.320 2.983) 8.135 3.181 ( 3.232 -4.568 0.005) 5.596 3.254 ( -1.566 3.481 2.904) 4.797 3.592 ( 3.648 1.886 1.517) 4.378 3.623 ( 1.106 4.923 2.216) 5.511 3.736 ( 0.140 -0.335 -4.035) 4.051 3.845 ( -5.827 -3.639 -1.330) 6.998 4.064 ( -1.639 -7.748 -5.110) 9.425 4.233 ( 2.444 4.863 2.973) 6.201 4.433 ( 3.733 6.590 -5.275) 9.229 4.678 ( 1.302 6.577 0.044) 6.705 4.755 ( 4.651 3.162 1.572) 5.840 4.843 ( 0.666 4.321 -0.032) 4.372 4.909 ( -7.230 3.658 0.460) 8.115 5.051 ( 6.626 -2.917 -0.943) 7.301 5.157 ( -0.288 -4.562 0.777) 4.636 5.249 ( -3.886 -3.002 2.289) 5.418 5.360 ( -0.242 -7.147 1.268) 7.263 5.610 ( -2.449 1.582 1.978) 3.524 5.828 ( -1.279 -3.764 -3.663) 5.406 6.141 ( -0.664 5.478 -0.169) 5.521 6.260 ( 2.371 -2.333 -0.473) 3.360 7.404 ( -0.444 3.297 0.049) 3.327 7.505 ( 4.333 -0.718 -0.131) 4.394 7.722 ( -5.581 -0.902 0.119) 5.655 7.833 ( -0.557 -6.420 0.415) 6.457 9.437 ( -0.146 0.944 0.719) 1.196 9.514 ( 0.478 -3.102 -0.262) 3.150 9.639 ( -2.289 -4.790 0.915) 5.388 9.683 ( -1.210 -2.816 -0.552) 3.114 9.924 ( -0.708 1.138 1.056) 1.706 9.967 ( 0.692 -1.335 0.745) 1.678 9.982 ( -1.021 -1.138 0.494) 1.607 10.086 ( -0.448 -2.543 -3.006) 3.963 10.205 ( 0.814 3.216 3.022) 4.487 10.259 ( 2.850 3.396 0.826) 4.510 10.329 ( -2.135 3.210 2.538) 4.615 10.412 ( 1.310 4.827 -1.190) 5.142 10.424 ( 1.333 -0.481 2.548) 2.916 10.485 ( 1.199 0.300 -1.577) 2.004 10.571 ( -1.416 4.906 -3.576) 6.234 10.681 ( 1.716 -2.693 -5.060) 5.983 ======================= Grid point 122 (30/40) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 1.968 1.968 3.562) 4.520 1.485 ( 1.701 1.701 3.583) 4.316 1.555 ( 1.950 1.950 2.750) 3.894 1.630 ( 4.184 4.184 1.408) 6.083 1.710 ( -2.570 -2.570 3.807) 5.264 1.757 ( -0.803 -0.803 -0.652) 1.309 1.866 ( 1.096 1.096 5.079) 5.311 2.031 ( 3.613 3.613 2.769) 5.811 2.196 ( 4.654 4.654 -2.250) 6.956 2.236 ( 0.449 0.449 6.288) 6.320 2.240 ( 1.117 1.117 -0.026) 1.580 2.330 ( 5.193 5.193 -3.459) 8.117 2.466 ( -6.082 -6.082 1.003) 8.659 2.485 ( -1.420 -1.420 -4.138) 4.599 2.588 ( -2.045 -2.045 -2.919) 4.109 2.607 ( -3.475 -3.475 -2.541) 5.533 2.796 ( 2.523 2.523 0.220) 3.575 2.818 ( -0.012 -0.012 -1.719) 1.719 2.991 ( 0.137 0.137 4.394) 4.398 3.130 ( 0.010 0.010 -2.925) 2.925 3.307 ( 1.405 1.405 6.429) 6.729 3.615 ( 2.052 2.052 2.181) 3.630 3.664 ( -1.681 -1.681 5.835) 6.301 3.765 ( 1.814 1.814 -2.719) 3.738 3.791 ( -1.219 -1.219 -0.906) 1.947 3.928 ( -4.755 -4.755 -11.517) 13.336 4.299 ( 1.851 1.851 6.114) 6.651 4.543 ( 3.957 3.957 -4.105) 6.940 4.814 ( 3.982 3.982 1.460) 5.818 4.818 ( 6.172 6.172 0.086) 8.729 4.913 ( 1.652 1.652 0.647) 2.425 4.969 ( -2.839 -2.839 1.778) 4.391 4.978 ( 0.527 0.527 -1.443) 1.624 5.062 ( -3.171 -3.171 -1.471) 4.720 5.200 ( -3.075 -3.075 1.049) 4.474 5.225 ( -4.708 -4.708 -0.148) 6.660 5.625 ( -0.076 -0.076 3.287) 3.289 5.787 ( -0.567 -0.567 -3.996) 4.075 6.221 ( 1.225 1.225 -0.380) 1.773 6.230 ( 0.354 0.354 -0.747) 0.899 7.464 ( 1.571 1.571 1.374) 2.612 7.512 ( 2.249 2.249 -0.912) 3.308 7.708 ( -2.759 -2.759 0.148) 3.905 7.711 ( -3.177 -3.177 0.007) 4.493 9.459 ( 0.943 0.943 0.625) 1.472 9.478 ( -0.684 -0.684 -0.446) 1.065 9.565 ( -2.647 -2.647 2.188) 4.336 9.645 ( -1.106 -1.106 -0.652) 1.694 9.935 ( -0.123 -0.123 0.848) 0.866 9.952 ( 0.083 0.083 0.983) 0.990 9.961 ( -0.821 -0.821 0.903) 1.471 10.052 ( -1.024 -1.024 -3.469) 3.759 10.238 ( 0.736 0.736 3.912) 4.048 10.328 ( 3.223 3.223 1.130) 4.696 10.374 ( 0.449 0.449 2.373) 2.457 10.406 ( -0.776 -0.776 2.546) 2.772 10.486 ( 2.311 2.311 -1.412) 3.560 10.491 ( 0.481 0.481 -4.221) 4.276 10.634 ( 0.525 0.525 -3.584) 3.660 10.642 ( -0.161 -0.161 -3.488) 3.496 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -0.000 -0.000 -0.000) 0.000 1.258 ( 0.000 0.000 -0.000) 0.000 1.373 ( 0.000 -0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.691 ( -0.000 -0.000 0.000) 0.000 1.968 ( -0.000 0.000 -5.529) 5.529 1.968 ( 0.000 0.000 5.529) 5.529 2.371 ( -0.000 0.000 -12.322) 12.322 2.371 ( 0.000 0.000 12.322) 12.322 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 -23.537) 23.537 2.785 ( 0.000 0.000 23.537) 23.537 2.896 ( -0.000 -0.000 -1.181) 1.181 2.896 ( 0.000 0.000 1.181) 1.181 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 -0.000 0.000) 0.000 3.207 ( -0.000 -0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 -8.544) 8.544 3.831 ( 0.000 0.000 8.544) 8.544 4.306 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 -2.674) 2.674 4.451 ( -0.000 0.000 2.674) 2.674 4.813 ( -0.000 0.000 0.000) 0.000 4.813 ( -0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 -1.395) 1.395 5.371 ( 0.000 0.000 1.395) 1.395 5.927 ( 0.000 0.000 -2.752) 2.752 5.927 ( 0.000 0.000 2.752) 2.752 6.252 ( 0.000 0.000 -0.709) 0.709 6.252 ( 0.000 0.000 0.709) 0.709 7.391 ( 0.000 0.000 0.000) 0.000 7.391 ( -0.000 -0.000 0.000) 0.000 8.020 ( 0.000 0.000 -1.776) 1.776 8.020 ( -0.000 -0.000 1.776) 1.776 9.498 ( -0.000 0.000 0.000) 0.000 9.498 ( 0.000 0.000 0.000) 0.000 9.926 ( -0.000 0.000 -0.390) 0.390 9.926 ( -0.000 -0.000 0.390) 0.390 10.015 ( -0.000 0.000 0.000) 0.000 10.015 ( -0.000 -0.000 0.000) 0.000 10.051 ( 0.000 0.000 -0.220) 0.220 10.051 ( 0.000 0.000 0.220) 0.220 10.072 ( -0.000 0.000 0.000) 0.000 10.072 ( 0.000 0.000 0.000) 0.000 10.200 ( 0.000 0.000 -1.512) 1.512 10.200 ( 0.000 0.000 1.512) 1.512 10.397 ( 0.000 0.000 0.000) 0.000 10.397 ( 0.000 0.000 0.000) 0.000 10.540 ( -0.000 0.000 -2.509) 2.509 10.540 ( 0.000 0.000 2.509) 2.509 ======================= Grid point 149 (32/40) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 1.878 0.000 -0.000) 1.878 1.300 ( 4.082 0.000 -0.000) 4.082 1.380 ( 0.448 0.000 0.000) 0.448 1.416 ( 0.723 0.000 0.000) 0.723 1.417 ( 0.739 0.000 0.000) 0.739 1.491 ( 10.034 0.000 0.000) 10.034 1.674 ( -1.589 0.000 0.000) 1.589 1.704 ( 2.516 0.000 0.000) 2.516 1.948 ( -1.379 0.000 -0.000) 1.379 2.017 ( 4.066 0.000 0.000) 4.066 2.313 ( -2.081 0.000 -0.000) 2.081 2.390 ( -1.250 0.000 0.000) 1.250 2.402 ( 1.898 0.000 0.000) 1.898 2.472 ( 2.929 0.000 0.000) 2.929 2.800 ( 2.743 0.000 -0.000) 2.743 2.836 ( 3.955 0.000 0.000) 3.955 2.838 ( -4.211 0.000 0.000) 4.211 2.875 ( -1.755 0.000 0.000) 1.755 2.970 ( 1.045 0.000 0.000) 1.045 3.064 ( 6.817 0.000 0.000) 6.817 3.197 ( -0.640 0.000 0.000) 0.640 3.237 ( 2.960 0.000 0.000) 2.960 3.511 ( -1.776 0.000 0.000) 1.776 3.571 ( 3.683 0.000 0.000) 3.683 3.868 ( 3.924 0.000 0.000) 3.924 3.895 ( 6.365 0.000 -0.000) 6.365 4.272 ( -3.952 0.000 0.000) 3.952 4.291 ( -1.322 0.000 0.000) 1.322 4.469 ( 1.820 0.000 0.000) 1.820 4.504 ( 5.056 0.000 0.000) 5.056 4.801 ( -1.234 0.000 0.000) 1.234 4.846 ( 3.476 0.000 0.000) 3.476 5.116 ( -4.314 0.000 0.000) 4.314 5.159 ( 1.173 0.000 0.000) 1.173 5.352 ( -1.770 0.000 0.000) 1.770 5.403 ( 2.995 0.000 0.000) 2.995 5.884 ( -4.621 0.000 0.000) 4.621 5.990 ( 4.840 0.000 0.000) 4.840 6.181 ( -6.389 0.000 0.000) 6.389 6.211 ( -2.909 0.000 0.000) 2.909 7.381 ( -0.950 0.000 0.000) 0.950 7.402 ( 1.297 0.000 0.000) 1.297 7.983 ( -3.916 0.000 0.000) 3.916 8.011 ( -0.936 0.000 0.000) 0.936 9.478 ( -1.758 0.000 0.000) 1.758 9.524 ( 2.574 0.000 0.000) 2.574 9.911 ( -1.387 0.000 0.000) 1.387 9.913 ( -6.046 0.000 0.000) 6.046 9.942 ( 0.731 0.000 0.000) 0.731 9.987 ( -4.356 0.000 0.000) 4.356 10.036 ( 2.245 0.000 0.000) 2.245 10.036 ( -2.053 0.000 -0.000) 2.053 10.087 ( 1.549 0.000 0.000) 1.549 10.158 ( 4.373 0.000 0.000) 4.373 10.201 ( 0.158 0.000 0.000) 0.158 10.264 ( 5.200 0.000 0.000) 5.200 10.392 ( -0.552 0.000 0.000) 0.552 10.419 ( 2.092 0.000 0.000) 2.092 10.504 ( -3.251 0.000 -0.000) 3.251 10.570 ( 2.702 0.000 0.000) 2.702 ======================= Grid point 151 (33/40) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.454 0.000 0.000) 0.454 1.388 ( 3.889 0.000 0.000) 3.889 1.393 ( 1.486 0.000 0.000) 1.486 1.445 ( 3.247 0.000 0.000) 3.247 1.446 ( 2.110 0.000 0.000) 2.110 1.644 ( -1.348 0.000 0.000) 1.348 1.649 ( 6.230 0.000 -0.000) 6.230 1.755 ( -0.574 0.000 0.000) 0.574 1.996 ( 7.833 0.000 0.000) 7.833 2.094 ( 4.166 0.000 0.000) 4.166 2.301 ( 0.434 0.000 0.000) 0.434 2.370 ( -3.573 0.000 0.000) 3.573 2.382 ( 0.991 0.000 0.000) 0.991 2.556 ( 5.175 0.000 0.000) 5.175 2.737 ( -6.381 0.000 0.000) 6.381 2.824 ( -4.372 0.000 -0.000) 4.372 2.855 ( -0.116 0.000 0.000) 0.116 2.882 ( 3.502 0.000 -0.000) 3.502 3.054 ( 6.638 0.000 0.000) 6.638 3.066 ( -5.567 0.000 0.000) 5.567 3.278 ( 7.708 0.000 0.000) 7.708 3.329 ( 7.978 0.000 0.000) 7.978 3.482 ( -1.197 0.000 0.000) 1.197 3.647 ( 3.787 0.000 0.000) 3.787 3.967 ( 6.091 0.000 0.000) 6.091 4.044 ( 8.661 0.000 -0.000) 8.661 4.140 ( -10.306 0.000 0.000) 10.306 4.261 ( -1.859 0.000 0.000) 1.859 4.514 ( 2.842 0.000 0.000) 2.842 4.610 ( 5.412 0.000 0.000) 5.412 4.775 ( -1.035 0.000 0.000) 1.035 4.944 ( 6.921 0.000 0.000) 6.921 5.001 ( -7.612 0.000 0.000) 7.612 5.221 ( 4.484 0.000 0.000) 4.484 5.320 ( -0.586 0.000 0.000) 0.586 5.453 ( 1.338 0.000 0.000) 1.338 5.756 ( -8.446 0.000 0.000) 8.446 5.978 ( -5.929 0.000 0.000) 5.929 6.084 ( -3.246 0.000 0.000) 3.246 6.235 ( 5.332 0.000 0.000) 5.332 7.359 ( -1.261 0.000 0.000) 1.261 7.445 ( 3.465 0.000 0.000) 3.465 7.879 ( -6.793 0.000 0.000) 6.793 7.990 ( -1.107 0.000 0.000) 1.107 9.445 ( -1.536 0.000 0.000) 1.536 9.583 ( 3.511 0.000 0.000) 3.511 9.813 ( -4.472 0.000 0.000) 4.472 9.884 ( -1.303 0.000 0.000) 1.303 9.902 ( -4.335 0.000 0.000) 4.335 9.934 ( -1.192 0.000 0.000) 1.192 10.006 ( -0.920 0.000 0.000) 0.920 10.103 ( 3.665 0.000 0.000) 3.665 10.117 ( 1.816 0.000 0.000) 1.816 10.207 ( 1.062 0.000 0.000) 1.062 10.212 ( 1.333 0.000 0.000) 1.333 10.358 ( 3.486 0.000 0.000) 3.486 10.377 ( -0.199 0.000 0.000) 0.199 10.398 ( -4.665 0.000 0.000) 4.665 10.501 ( 3.176 0.000 0.000) 3.176 10.621 ( 2.387 0.000 0.000) 2.387 ======================= Grid point 153 (34/40) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.484 0.000 0.000) 0.484 1.419 ( 0.448 0.000 0.000) 0.448 1.425 ( 1.244 0.000 -0.000) 1.244 1.481 ( 1.200 0.000 0.000) 1.200 1.548 ( 5.868 0.000 0.000) 5.868 1.626 ( -0.513 0.000 0.000) 0.513 1.684 ( -4.191 0.000 -0.000) 4.191 1.751 ( 2.839 0.000 0.000) 2.839 2.108 ( 2.509 0.000 0.000) 2.509 2.172 ( 3.669 0.000 0.000) 3.669 2.247 ( -4.592 0.000 0.000) 4.592 2.430 ( 3.310 0.000 0.000) 3.310 2.435 ( 8.871 0.000 0.000) 8.871 2.598 ( -2.448 0.000 0.000) 2.448 2.618 ( -5.238 0.000 0.000) 5.238 2.717 ( -4.514 0.000 0.000) 4.514 2.873 ( 2.010 0.000 0.000) 2.010 2.930 ( 1.595 0.000 0.000) 1.595 2.952 ( -5.252 0.000 0.000) 5.252 3.135 ( 1.719 0.000 0.000) 1.719 3.390 ( 3.311 0.000 0.000) 3.311 3.466 ( -0.498 0.000 0.000) 0.498 3.555 ( 14.333 0.000 0.000) 14.333 3.696 ( 1.143 0.000 0.000) 1.143 3.900 ( -13.906 0.000 0.000) 13.906 4.070 ( 3.878 0.000 0.000) 3.878 4.180 ( 4.608 0.000 0.000) 4.608 4.224 ( -1.836 0.000 0.000) 1.836 4.557 ( 1.112 0.000 0.000) 1.112 4.701 ( 5.013 0.000 0.000) 5.013 4.775 ( 0.629 0.000 0.000) 0.629 4.847 ( -7.926 0.000 0.000) 7.926 5.093 ( 7.771 0.000 0.000) 7.771 5.235 ( -2.268 0.000 0.000) 2.268 5.368 ( 0.743 0.000 0.000) 0.743 5.458 ( 3.487 0.000 0.000) 3.487 5.599 ( -7.955 0.000 0.000) 7.955 5.887 ( -2.583 0.000 0.000) 2.583 6.044 ( -1.056 0.000 0.000) 1.056 6.322 ( 2.745 0.000 0.000) 2.745 7.340 ( -0.589 0.000 0.000) 0.589 7.528 ( 4.539 0.000 0.000) 4.539 7.748 ( -5.996 0.000 0.000) 5.996 7.974 ( -0.478 0.000 0.000) 0.478 9.425 ( -0.536 0.000 0.000) 0.536 9.647 ( 2.781 0.000 0.000) 2.781 9.746 ( -2.553 0.000 0.000) 2.553 9.837 ( -2.115 0.000 0.000) 2.115 9.866 ( -0.520 0.000 0.000) 0.520 9.915 ( -0.566 0.000 0.000) 0.566 9.995 ( -0.275 0.000 0.000) 0.275 10.144 ( 0.721 0.000 0.000) 0.721 10.154 ( 1.790 0.000 0.000) 1.790 10.212 ( -0.301 0.000 0.000) 0.301 10.259 ( 3.085 0.000 0.000) 3.085 10.318 ( -2.895 0.000 0.000) 2.895 10.338 ( -2.189 0.000 0.000) 2.189 10.426 ( 1.803 0.000 0.000) 1.803 10.550 ( 1.464 0.000 0.000) 1.464 10.653 ( 0.892 0.000 0.000) 0.892 ======================= Grid point 163 (35/40) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 2.316 2.316 -3.561) 4.838 1.311 ( 2.316 2.316 3.561) 4.838 1.409 ( 0.255 0.255 -1.345) 1.393 1.409 ( 0.255 0.255 1.345) 1.393 1.513 ( 6.113 6.113 -1.032) 8.706 1.513 ( 6.113 6.113 1.032) 8.706 1.711 ( 2.329 2.329 -0.152) 3.297 1.711 ( 2.329 2.329 0.152) 3.297 1.984 ( 0.440 0.440 -3.401) 3.458 1.984 ( 0.440 0.440 3.401) 3.458 2.337 ( -0.461 -0.461 -0.354) 0.742 2.337 ( -0.461 -0.461 0.354) 0.742 2.462 ( 1.180 1.180 -3.825) 4.173 2.462 ( 1.180 1.180 3.825) 4.173 2.785 ( -1.741 -1.741 -6.772) 7.206 2.785 ( -1.741 -1.741 6.772) 7.206 2.886 ( 1.517 1.517 -13.771) 13.937 2.886 ( 1.517 1.517 13.771) 13.937 3.039 ( 1.903 1.903 -0.897) 2.837 3.039 ( 1.903 1.903 0.897) 2.837 3.231 ( 1.438 1.438 -1.105) 2.314 3.231 ( 1.438 1.438 1.105) 2.314 3.552 ( 1.318 1.318 -0.160) 1.871 3.552 ( 1.318 1.318 0.160) 1.871 3.932 ( 5.099 5.099 -7.481) 10.391 3.932 ( 5.099 5.099 7.481) 10.391 4.256 ( -2.830 -2.830 -0.509) 4.034 4.256 ( -2.830 -2.830 0.509) 4.034 4.522 ( 3.393 3.393 -2.557) 5.437 4.522 ( 3.393 3.393 2.557) 5.437 4.832 ( 0.886 0.886 -1.340) 1.834 4.832 ( 0.886 0.886 1.340) 1.834 5.120 ( -1.382 -1.382 -0.127) 1.959 5.120 ( -1.382 -1.382 0.127) 1.959 5.385 ( 0.642 0.642 -1.007) 1.356 5.385 ( 0.642 0.642 1.007) 1.356 5.934 ( -1.380 -1.380 -1.155) 2.268 5.934 ( -1.380 -1.380 1.155) 2.268 6.162 ( -2.478 -2.478 -0.000) 3.504 6.162 ( -2.478 -2.478 0.000) 3.504 7.393 ( 0.221 0.221 -0.000) 0.312 7.393 ( 0.221 0.221 0.000) 0.312 7.973 ( -2.397 -2.397 -1.471) 3.695 7.973 ( -2.397 -2.397 1.471) 3.695 9.498 ( -0.213 -0.213 -1.236) 1.272 9.498 ( -0.213 -0.213 1.236) 1.272 9.869 ( -4.088 -4.088 -0.617) 5.814 9.869 ( -4.088 -4.088 0.617) 5.814 9.962 ( 0.308 0.308 -0.233) 0.494 9.962 ( 0.308 0.308 0.233) 0.494 10.035 ( 0.006 0.006 -1.078) 1.078 10.035 ( 0.006 0.006 1.078) 1.078 10.140 ( 1.402 1.402 -0.002) 1.983 10.140 ( 1.402 1.402 0.002) 1.983 10.265 ( 2.710 2.710 -1.433) 4.091 10.265 ( 2.710 2.710 1.433) 4.091 10.416 ( 0.960 0.960 -1.676) 2.156 10.416 ( 0.960 0.960 1.676) 2.156 10.537 ( -0.049 -0.049 -2.038) 2.039 10.537 ( -0.049 -0.049 2.038) 2.039 ======================= Grid point 165 (36/40) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 1.034 3.458 0.000) 3.609 1.397 ( 3.771 1.104 0.000) 3.929 1.419 ( 2.223 1.471 0.000) 2.665 1.431 ( 2.620 -0.159 0.000) 2.625 1.559 ( 2.496 10.936 0.000) 11.218 1.672 ( 5.872 2.755 -0.000) 6.486 1.733 ( 1.399 6.921 0.000) 7.061 1.780 ( 0.066 2.752 0.000) 2.753 2.007 ( 5.369 0.210 0.000) 5.373 2.056 ( 5.733 -2.104 0.000) 6.107 2.276 ( -2.226 -1.117 0.000) 2.490 2.338 ( -3.828 -1.531 -0.000) 4.123 2.466 ( 1.884 4.566 0.000) 4.939 2.533 ( 4.972 -1.864 0.000) 5.310 2.710 ( -5.197 -1.948 0.000) 5.551 2.790 ( 0.733 -4.046 0.000) 4.112 2.882 ( -0.144 -0.249 -0.000) 0.288 2.925 ( -4.112 6.124 0.000) 7.377 2.961 ( -1.253 -4.035 0.000) 4.225 3.155 ( 3.656 1.841 0.000) 4.093 3.244 ( 3.555 -0.714 0.000) 3.626 3.333 ( 7.895 0.334 0.000) 7.902 3.528 ( -1.023 4.668 0.000) 4.779 3.649 ( 5.410 0.013 0.000) 5.410 4.027 ( 5.066 5.415 0.000) 7.415 4.067 ( 3.912 1.464 -0.000) 4.177 4.135 ( -5.008 0.790 0.000) 5.070 4.226 ( -1.539 -4.039 0.000) 4.322 4.559 ( 1.941 4.467 0.000) 4.870 4.629 ( 5.623 1.800 0.000) 5.904 4.800 ( -1.510 2.635 0.000) 3.037 4.920 ( 5.649 -1.924 0.000) 5.967 5.015 ( -6.122 1.696 0.000) 6.352 5.185 ( 5.139 -3.906 0.000) 6.455 5.347 ( -1.951 2.430 0.000) 3.116 5.437 ( 1.554 -1.783 0.000) 2.365 5.777 ( -9.806 1.129 0.000) 9.871 5.921 ( -3.872 -5.973 0.000) 7.119 6.093 ( -2.713 1.976 0.000) 3.357 6.214 ( 5.504 -1.963 0.000) 5.843 7.372 ( -1.178 1.470 0.000) 1.884 7.437 ( 3.515 -0.797 0.000) 3.604 7.871 ( -6.744 -0.837 0.000) 6.795 7.953 ( -1.089 -3.836 0.000) 3.987 9.454 ( -1.939 0.984 0.000) 2.175 9.543 ( 2.707 -3.519 0.000) 4.439 9.779 ( -4.136 -2.966 0.000) 5.090 9.803 ( -3.629 -5.237 0.000) 6.372 9.935 ( -1.619 1.402 0.000) 2.142 9.973 ( -0.149 2.626 0.000) 2.630 10.008 ( -0.998 -0.496 0.000) 1.115 10.093 ( 3.071 -2.426 0.000) 3.913 10.137 ( 0.912 3.576 0.000) 3.690 10.187 ( 1.502 -0.253 0.000) 1.523 10.275 ( 0.933 4.874 0.000) 4.962 10.363 ( 4.401 0.434 0.000) 4.422 10.389 ( -2.529 1.793 0.000) 3.100 10.446 ( -1.044 3.183 0.000) 3.350 10.503 ( 1.656 0.580 0.000) 1.755 10.596 ( 2.868 -2.327 0.000) 3.693 ======================= Grid point 167 (37/40) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -0.147 4.178 0.000) 4.180 1.425 ( 0.511 1.057 0.000) 1.174 1.456 ( 1.455 1.974 0.000) 2.452 1.536 ( 5.404 0.847 0.000) 5.470 1.596 ( 1.134 11.679 0.000) 11.734 1.718 ( -3.609 4.344 -0.000) 5.648 1.758 ( 2.568 2.598 -0.000) 3.653 1.762 ( 0.874 8.267 0.000) 8.313 2.077 ( 2.575 -3.258 0.000) 4.153 2.144 ( 0.817 -1.507 0.000) 1.714 2.237 ( -5.088 -0.172 0.000) 5.091 2.338 ( 7.664 -4.133 0.000) 8.707 2.528 ( 3.688 2.719 0.000) 4.582 2.586 ( -1.942 -0.981 0.000) 2.175 2.625 ( -1.171 -0.732 0.000) 1.381 2.761 ( -5.083 2.964 0.000) 5.884 2.835 ( -0.928 -1.166 -0.000) 1.490 2.872 ( -0.788 -4.432 0.000) 4.502 2.948 ( -0.700 -1.551 0.000) 1.702 3.198 ( 1.158 5.533 0.000) 5.653 3.315 ( 2.367 -6.547 0.000) 6.962 3.506 ( 1.350 3.829 0.000) 4.060 3.548 ( 11.379 -0.100 0.000) 11.379 3.726 ( 1.998 2.002 0.000) 2.829 3.869 ( -13.219 -2.577 0.000) 13.468 4.133 ( 4.158 3.857 0.000) 5.671 4.183 ( -1.027 -0.930 0.000) 1.385 4.236 ( 3.664 3.664 0.000) 5.182 4.582 ( 0.380 3.004 0.000) 3.028 4.724 ( 5.007 2.306 0.000) 5.513 4.789 ( 0.180 1.561 0.000) 1.571 4.857 ( -7.360 1.590 0.000) 7.530 5.087 ( 8.720 -1.123 0.000) 8.792 5.227 ( -3.338 -1.216 0.000) 3.553 5.338 ( 0.569 -3.072 0.000) 3.124 5.456 ( 3.320 -1.301 0.000) 3.566 5.597 ( -8.744 0.591 0.000) 8.764 5.864 ( -1.451 -2.944 0.000) 3.282 6.059 ( -0.935 2.428 0.000) 2.602 6.301 ( 2.701 -2.066 0.000) 3.400 7.354 ( -0.546 1.597 0.000) 1.688 7.521 ( 4.543 -0.740 0.000) 4.603 7.740 ( -5.955 -0.747 0.000) 6.001 7.937 ( -0.473 -3.812 0.000) 3.841 9.430 ( -0.651 0.531 0.000) 0.840 9.591 ( 2.040 -4.643 0.000) 5.072 9.718 ( -2.208 -2.659 0.000) 3.456 9.748 ( -1.760 -5.056 0.000) 5.354 9.914 ( -0.518 1.318 0.000) 1.416 9.959 ( -0.716 3.648 0.000) 3.718 10.004 ( 0.137 -0.754 0.000) 0.766 10.128 ( 0.850 -4.763 0.000) 4.839 10.157 ( 0.751 3.768 0.000) 3.842 10.211 ( 0.921 2.526 0.000) 2.688 10.302 ( 1.480 3.412 0.000) 3.719 10.324 ( -2.733 1.696 0.000) 3.217 10.417 ( -0.795 5.495 0.000) 5.552 10.430 ( 1.466 0.716 0.000) 1.631 10.543 ( 1.355 -0.985 0.000) 1.675 10.635 ( 1.139 -1.560 0.000) 1.932 ======================= Grid point 179 (38/40) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 2.794 2.794 -1.780) 4.334 1.428 ( 2.794 2.794 1.780) 4.334 1.453 ( 3.425 3.425 -0.032) 4.844 1.453 ( 3.425 3.425 0.032) 4.844 1.733 ( 4.238 4.238 -0.064) 5.994 1.733 ( 4.238 4.238 0.064) 5.994 1.860 ( 4.339 4.339 -3.391) 7.011 1.860 ( 4.339 4.339 3.391) 7.011 2.030 ( 2.935 2.935 -1.560) 4.435 2.030 ( 2.935 2.935 1.560) 4.435 2.290 ( -1.604 -1.604 -3.363) 4.057 2.290 ( -1.604 -1.604 3.363) 4.057 2.513 ( 0.841 0.841 -4.014) 4.186 2.513 ( 0.841 0.841 4.014) 4.186 2.694 ( -2.780 -2.780 -1.193) 4.108 2.694 ( -2.780 -2.780 1.193) 4.108 2.871 ( -2.496 -2.496 -6.821) 7.680 2.871 ( -2.496 -2.496 6.821) 7.680 3.070 ( 0.063 0.063 -2.738) 2.739 3.070 ( 0.063 0.063 2.738) 2.739 3.338 ( 3.947 3.947 -8.444) 10.122 3.338 ( 3.947 3.947 8.444) 10.122 3.644 ( 3.244 3.244 -0.538) 4.619 3.644 ( 3.244 3.244 0.538) 4.619 4.046 ( -5.508 -5.508 -3.932) 8.725 4.046 ( -5.508 -5.508 3.932) 8.725 4.209 ( 6.251 6.251 -4.577) 9.954 4.209 ( 6.251 6.251 4.577) 9.954 4.663 ( 3.758 3.758 -1.948) 5.661 4.663 ( 3.758 3.758 1.948) 5.661 4.878 ( 1.624 1.624 -2.430) 3.343 4.878 ( 1.624 1.624 2.430) 3.343 5.079 ( -0.925 -0.925 -1.023) 1.661 5.079 ( -0.925 -0.925 1.023) 1.661 5.382 ( -1.849 -1.849 -0.020) 2.616 5.382 ( -1.849 -1.849 0.020) 2.616 5.776 ( -4.489 -4.489 -5.900) 8.667 5.776 ( -4.489 -4.489 5.900) 8.667 6.172 ( 1.607 1.607 -1.337) 2.636 6.172 ( 1.607 1.607 1.337) 2.636 7.419 ( 1.320 1.320 -0.240) 1.881 7.419 ( 1.320 1.320 0.240) 1.881 7.852 ( -3.836 -3.836 -0.575) 5.455 7.852 ( -3.836 -3.836 0.575) 5.455 9.480 ( -0.545 -0.545 -1.809) 1.967 9.480 ( -0.545 -0.545 1.809) 1.967 9.716 ( -3.647 -3.647 -0.478) 5.179 9.716 ( -3.647 -3.647 0.478) 5.179 9.959 ( -0.225 -0.225 -0.009) 0.318 9.959 ( -0.225 -0.225 0.009) 0.318 10.037 ( -0.902 -0.902 -2.780) 3.059 10.037 ( -0.902 -0.902 2.780) 3.059 10.207 ( 2.820 2.820 -0.306) 3.999 10.207 ( 2.820 2.820 0.306) 3.999 10.371 ( 2.633 2.633 -1.257) 3.930 10.371 ( 2.633 2.633 1.257) 3.930 10.442 ( 0.109 0.109 -3.254) 3.257 10.442 ( 0.109 0.109 3.254) 3.257 10.555 ( 1.109 1.109 -2.121) 2.638 10.555 ( 1.109 1.109 2.121) 2.638 ======================= Grid point 181 (39/40) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 0.115 4.817 0.000) 4.818 1.482 ( 0.996 5.251 0.000) 5.345 1.496 ( 2.283 2.522 0.000) 3.402 1.574 ( 5.652 2.676 0.000) 6.254 1.735 ( -2.456 1.584 0.000) 2.922 1.826 ( 4.582 2.598 0.000) 5.267 1.863 ( 0.163 5.766 0.000) 5.768 1.933 ( -2.107 14.494 0.000) 14.646 2.015 ( 5.285 -2.608 0.000) 5.893 2.179 ( -6.642 5.666 0.000) 8.731 2.256 ( -2.372 1.153 0.000) 2.637 2.273 ( 11.477 -2.154 0.000) 11.677 2.515 ( -1.914 -3.126 0.000) 3.665 2.557 ( -0.386 -3.050 0.000) 3.074 2.592 ( -0.344 -1.989 0.000) 2.019 2.691 ( -2.239 -6.632 0.000) 7.000 2.800 ( -1.544 -1.882 0.000) 2.434 2.878 ( 0.847 -4.155 0.000) 4.241 2.956 ( -3.992 7.461 0.000) 8.462 3.173 ( 3.156 -6.918 0.000) 7.603 3.332 ( -0.372 7.722 -0.000) 7.731 3.519 ( 10.787 -1.108 0.000) 10.843 3.636 ( -0.194 7.263 0.000) 7.266 3.746 ( 2.078 0.158 0.000) 2.084 3.821 ( -11.587 -2.276 0.000) 11.808 4.019 ( -0.886 -11.064 0.000) 11.100 4.302 ( 3.276 8.411 0.000) 9.026 4.337 ( 4.496 6.024 -0.000) 7.517 4.676 ( -0.021 6.800 0.000) 6.800 4.773 ( 5.669 2.600 0.000) 6.237 4.842 ( -0.905 4.291 0.000) 4.385 4.915 ( -6.443 4.163 0.000) 7.671 5.041 ( 7.590 -3.492 0.000) 8.355 5.164 ( 1.058 -6.053 0.000) 6.144 5.273 ( -5.249 -3.240 0.000) 6.168 5.373 ( -0.960 -7.282 0.000) 7.345 5.642 ( -4.608 3.666 0.000) 5.889 5.780 ( 0.543 -5.148 0.000) 5.177 6.139 ( -0.966 5.280 0.000) 5.368 6.255 ( 2.586 -2.482 0.000) 3.584 7.404 ( -0.458 3.777 0.000) 3.805 7.504 ( 4.544 -0.928 0.000) 4.638 7.724 ( -5.854 -0.918 0.000) 5.926 7.837 ( -0.451 -6.582 0.000) 6.597 9.446 ( -0.886 1.150 0.000) 1.452 9.511 ( 1.308 -3.416 0.000) 3.658 9.657 ( -2.115 -3.266 0.000) 3.891 9.669 ( -1.323 -3.533 0.000) 3.773 9.937 ( -0.626 1.174 0.000) 1.331 9.978 ( 0.685 -1.397 0.000) 1.556 9.996 ( -1.198 0.293 0.000) 1.233 10.040 ( -0.246 -3.974 -0.000) 3.982 10.252 ( 2.321 4.839 -0.000) 5.367 10.260 ( 1.598 2.803 0.000) 3.227 10.366 ( -2.768 3.497 0.000) 4.460 10.387 ( 0.079 3.888 0.000) 3.889 10.438 ( 1.878 0.829 0.000) 2.053 10.495 ( 2.094 -2.281 0.000) 3.096 10.531 ( -1.209 3.885 0.000) 4.069 10.610 ( 1.603 -1.015 0.000) 1.897 ======================= Grid point 195 (40/40) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 2.307 2.307 -0.068) 3.263 1.521 ( 2.307 2.307 0.068) 3.263 1.610 ( 3.518 3.518 -2.399) 5.524 1.610 ( 3.518 3.518 2.399) 5.524 1.758 ( -2.440 -2.440 -0.319) 3.466 1.758 ( -2.440 -2.440 0.319) 3.466 1.980 ( 1.892 1.892 -6.075) 6.638 1.980 ( 1.892 1.892 6.075) 6.638 2.228 ( 6.332 6.332 -5.083) 10.296 2.228 ( 6.332 6.332 5.083) 10.296 2.280 ( 1.492 1.492 -1.439) 2.554 2.280 ( 1.492 1.492 1.439) 2.554 2.461 ( -3.964 -3.964 -1.256) 5.745 2.461 ( -3.964 -3.964 1.256) 5.745 2.563 ( -3.702 -3.702 -1.298) 5.395 2.563 ( -3.702 -3.702 1.298) 5.395 2.806 ( -0.298 -0.298 -0.152) 0.448 2.806 ( -0.298 -0.298 0.152) 0.448 3.068 ( -0.034 -0.034 -3.235) 3.235 3.068 ( -0.034 -0.034 3.235) 3.235 3.499 ( 4.466 4.466 -11.416) 13.046 3.499 ( 4.466 4.466 11.416) 13.046 3.743 ( 0.387 0.387 -0.724) 0.908 3.743 ( 0.387 0.387 0.724) 0.908 3.790 ( -5.308 -5.308 -2.416) 7.885 3.790 ( -5.308 -5.308 2.416) 7.885 4.431 ( 3.619 3.619 -6.732) 8.457 4.431 ( 3.619 3.619 6.732) 8.457 4.821 ( 5.071 5.071 -0.039) 7.171 4.821 ( 5.071 5.071 0.039) 7.171 4.943 ( 1.434 1.434 -1.662) 2.622 4.943 ( 1.434 1.434 1.662) 2.622 5.018 ( -2.911 -2.911 -2.347) 4.739 5.018 ( -2.911 -2.911 2.347) 4.739 5.218 ( -4.862 -4.862 -0.363) 6.886 5.218 ( -4.862 -4.862 0.363) 6.886 5.703 ( -0.179 -0.179 -4.303) 4.311 5.703 ( -0.179 -0.179 4.303) 4.311 6.219 ( 0.708 0.708 -0.079) 1.004 6.219 ( 0.708 0.708 0.079) 1.004 7.490 ( 2.063 2.063 -1.071) 3.108 7.490 ( 2.063 2.063 1.071) 3.108 7.710 ( -3.087 -3.087 -0.006) 4.366 7.710 ( -3.087 -3.087 0.006) 4.366 9.469 ( -0.018 -0.018 -0.374) 0.375 9.469 ( -0.018 -0.018 0.374) 0.375 9.613 ( -1.591 -1.591 -2.369) 3.268 9.613 ( -1.591 -1.591 2.369) 3.268 9.959 ( 0.259 0.259 -0.528) 0.642 9.959 ( 0.259 0.259 0.528) 0.642 9.987 ( -1.207 -1.207 -2.505) 3.031 9.987 ( -1.207 -1.207 2.505) 3.031 10.315 ( 2.216 2.216 -3.024) 4.355 10.315 ( 2.216 2.216 3.024) 4.355 10.415 ( -0.541 -0.541 -1.579) 1.755 10.415 ( -0.541 -0.541 1.579) 1.755 10.461 ( 1.087 1.087 -1.119) 1.902 10.461 ( 1.087 1.087 1.119) 1.902 10.593 ( 0.594 0.594 -0.290) 0.889 10.593 ( 0.594 0.594 0.290) 0.889 =================== 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 3/17640 10.0 181.697 181.697 211.602 -0.000 -0.000 0.000 3/17640 20.0 43.485 43.485 44.580 -0.000 -0.000 0.000 3/17640 30.0 19.401 19.401 19.106 0.000 -0.000 0.000 3/17640 40.0 11.790 11.790 11.477 0.000 0.000 0.000 3/17640 50.0 8.329 8.329 8.089 0.000 0.000 0.000 3/17640 60.0 6.419 6.419 6.233 0.000 0.000 0.000 3/17640 70.0 5.226 5.226 5.075 0.000 0.000 0.000 3/17640 80.0 4.415 4.415 4.287 0.000 0.000 0.000 3/17640 90.0 3.830 3.830 3.717 0.000 0.000 0.000 3/17640 100.0 3.387 3.387 3.285 0.000 0.000 0.000 3/17640 110.0 3.041 3.041 2.947 0.000 0.000 0.000 3/17640 120.0 2.762 2.762 2.674 0.000 0.000 0.000 3/17640 130.0 2.533 2.533 2.450 0.000 0.000 0.000 3/17640 140.0 2.340 2.340 2.261 0.000 0.000 0.000 3/17640 150.0 2.176 2.176 2.101 0.000 0.000 0.000 3/17640 160.0 2.034 2.034 1.963 0.000 0.000 0.000 3/17640 170.0 1.911 1.911 1.842 0.000 0.000 0.000 3/17640 180.0 1.802 1.802 1.735 0.000 0.000 0.000 3/17640 190.0 1.705 1.705 1.641 0.000 0.000 0.000 3/17640 200.0 1.618 1.618 1.557 0.000 0.000 0.000 3/17640 210.0 1.540 1.540 1.481 0.000 0.000 0.000 3/17640 220.0 1.470 1.470 1.412 0.000 0.000 0.000 3/17640 230.0 1.406 1.406 1.350 0.000 0.000 0.000 3/17640 240.0 1.347 1.347 1.293 0.000 0.000 0.000 3/17640 250.0 1.293 1.293 1.240 0.000 0.000 0.000 3/17640 260.0 1.243 1.243 1.192 0.000 0.000 0.000 3/17640 270.0 1.197 1.197 1.147 0.000 0.000 0.000 3/17640 280.0 1.154 1.154 1.106 0.000 0.000 0.000 3/17640 290.0 1.115 1.115 1.068 0.000 0.000 0.000 3/17640 300.0 1.078 1.078 1.032 0.000 0.000 0.000 3/17640 310.0 1.043 1.043 0.998 0.000 0.000 0.000 3/17640 320.0 1.011 1.011 0.967 0.000 0.000 0.000 3/17640 330.0 0.980 0.980 0.938 0.000 0.000 0.000 3/17640 340.0 0.952 0.952 0.910 0.000 0.000 0.000 3/17640 350.0 0.925 0.925 0.884 0.000 0.000 0.000 3/17640 360.0 0.899 0.899 0.859 0.000 0.000 0.000 3/17640 370.0 0.875 0.875 0.836 0.000 0.000 0.000 3/17640 380.0 0.852 0.852 0.814 0.000 0.000 0.000 3/17640 390.0 0.830 0.830 0.793 0.000 0.000 0.000 3/17640 400.0 0.810 0.810 0.773 0.000 0.000 0.000 3/17640 410.0 0.790 0.790 0.755 0.000 0.000 0.000 3/17640 420.0 0.772 0.772 0.737 0.000 0.000 0.000 3/17640 430.0 0.754 0.754 0.719 0.000 0.000 0.000 3/17640 440.0 0.737 0.737 0.703 0.000 0.000 0.000 3/17640 450.0 0.720 0.720 0.687 0.000 0.000 0.000 3/17640 460.0 0.705 0.705 0.673 0.000 0.000 0.000 3/17640 470.0 0.690 0.690 0.658 0.000 0.000 0.000 3/17640 480.0 0.676 0.676 0.645 0.000 0.000 0.000 3/17640 490.0 0.662 0.662 0.631 0.000 0.000 0.000 3/17640 500.0 0.649 0.649 0.619 0.000 0.000 0.000 3/17640 510.0 0.636 0.636 0.607 0.000 0.000 0.000 3/17640 520.0 0.624 0.624 0.595 0.000 0.000 0.000 3/17640 530.0 0.612 0.612 0.584 0.000 0.000 0.000 3/17640 540.0 0.601 0.601 0.573 0.000 0.000 0.000 3/17640 550.0 0.590 0.590 0.563 0.000 0.000 0.000 3/17640 560.0 0.580 0.580 0.553 0.000 0.000 0.000 3/17640 570.0 0.570 0.570 0.543 0.000 0.000 0.000 3/17640 580.0 0.560 0.560 0.534 0.000 0.000 0.000 3/17640 590.0 0.551 0.551 0.525 0.000 0.000 0.000 3/17640 600.0 0.542 0.542 0.516 0.000 0.000 0.000 3/17640 610.0 0.533 0.533 0.507 0.000 0.000 0.000 3/17640 620.0 0.524 0.524 0.499 0.000 0.000 0.000 3/17640 630.0 0.516 0.516 0.491 0.000 0.000 0.000 3/17640 640.0 0.508 0.508 0.484 0.000 0.000 0.000 3/17640 650.0 0.500 0.500 0.476 0.000 0.000 0.000 3/17640 660.0 0.493 0.493 0.469 0.000 0.000 0.000 3/17640 670.0 0.485 0.485 0.462 0.000 0.000 0.000 3/17640 680.0 0.478 0.478 0.455 0.000 0.000 0.000 3/17640 690.0 0.471 0.471 0.449 0.000 0.000 0.000 3/17640 700.0 0.465 0.465 0.442 0.000 0.000 0.000 3/17640 710.0 0.458 0.458 0.436 0.000 0.000 0.000 3/17640 720.0 0.452 0.452 0.430 0.000 0.000 0.000 3/17640 730.0 0.446 0.446 0.424 0.000 0.000 0.000 3/17640 740.0 0.440 0.440 0.418 0.000 0.000 0.000 3/17640 750.0 0.434 0.434 0.413 0.000 0.000 0.000 3/17640 760.0 0.428 0.428 0.407 0.000 0.000 0.000 3/17640 770.0 0.423 0.423 0.402 0.000 0.000 0.000 3/17640 780.0 0.417 0.417 0.397 0.000 0.000 0.000 3/17640 790.0 0.412 0.412 0.392 0.000 0.000 0.000 3/17640 800.0 0.407 0.407 0.387 0.000 0.000 0.000 3/17640 810.0 0.402 0.402 0.382 0.000 0.000 0.000 3/17640 820.0 0.397 0.397 0.378 0.000 0.000 0.000 3/17640 830.0 0.392 0.392 0.373 0.000 0.000 0.000 3/17640 840.0 0.388 0.388 0.369 0.000 0.000 0.000 3/17640 850.0 0.383 0.383 0.364 0.000 0.000 0.000 3/17640 860.0 0.379 0.379 0.360 0.000 0.000 0.000 3/17640 870.0 0.374 0.374 0.356 0.000 0.000 0.000 3/17640 880.0 0.370 0.370 0.352 0.000 0.000 0.000 3/17640 890.0 0.366 0.366 0.348 0.000 0.000 0.000 3/17640 900.0 0.362 0.362 0.344 0.000 0.000 0.000 3/17640 910.0 0.358 0.358 0.340 0.000 0.000 0.000 3/17640 920.0 0.354 0.354 0.337 0.000 0.000 0.000 3/17640 930.0 0.350 0.350 0.333 0.000 0.000 0.000 3/17640 940.0 0.347 0.347 0.330 0.000 0.000 0.000 3/17640 950.0 0.343 0.343 0.326 0.000 0.000 0.000 3/17640 960.0 0.339 0.339 0.323 0.000 0.000 0.000 3/17640 970.0 0.336 0.336 0.319 0.000 0.000 0.000 3/17640 980.0 0.333 0.333 0.316 0.000 0.000 0.000 3/17640 990.0 0.329 0.329 0.313 0.000 0.000 0.000 3/17640 1000.0 0.326 0.326 0.310 0.000 0.000 0.000 3/17640 Thermal conductivity related properties were written into "kappa-m776.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|