----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:42:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.935970590000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 *3 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 *5 Br 0.08951556035734 0.70982099822247 0.88987563961518 79.904 6 Br 0.79017900177753 0.58951556035734 0.88987563961518 79.904 7 Br 0.20982099822247 0.41048443964266 0.88987563961518 79.904 8 Br 0.91048443964266 0.29017900177753 0.88987563961518 79.904 9 Br 0.41048443964266 0.79017900177753 0.11012436038482 79.904 10 Br 0.70982099822247 0.91048443964266 0.11012436038482 79.904 *11 Br 0.40861658380649 0.21388651158461 0.62850210839393 79.904 12 Br 0.28611348841539 0.90861658380649 0.62850210839393 79.904 13 Br 0.71388651158461 0.09138341619351 0.62850210839393 79.904 14 Br 0.59138341619351 0.78611348841539 0.62850210839393 79.904 15 Br 0.09138341619351 0.28611348841539 0.37149789160607 79.904 16 Br 0.21388651158461 0.59138341619351 0.37149789160607 79.904 17 Br 0.78611348841539 0.40861658380649 0.37149789160607 79.904 18 Br 0.90861658380649 0.71388651158461 0.37149789160607 79.904 19 Br 0.58951556035734 0.20982099822247 0.11012436038482 79.904 20 Br 0.29017900177753 0.08951556035734 0.11012436038482 79.904 *21 Sr 0.00000000000000 0.50000000000000 0.13727795434579 87.620 22 Sr 0.50000000000000 0.00000000000000 0.86272204565421 87.620 *23 Sr 0.85577780265710 0.84627821473985 0.75079409243263 87.620 24 Sr 0.65372178526015 0.35577780265710 0.75079409243263 87.620 25 Sr 0.34627821473985 0.64422219734290 0.75079409243263 87.620 26 Sr 0.14422219734290 0.15372178526014 0.75079409243263 87.620 27 Sr 0.64422219734290 0.65372178526015 0.24920590756736 87.620 28 Sr 0.84627821473985 0.14422219734290 0.24920590756736 87.620 29 Sr 0.15372178526014 0.85577780265710 0.24920590756736 87.620 30 Sr 0.35577780265710 0.34627821473985 0.24920590756736 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.935970590000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 2 *3 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 4 *5 Br 0.08951556035734 0.70982099822247 0.88987563961518 79.904 > 5 6 Br 0.79017900177753 0.58951556035734 0.88987563961518 79.904 > 6 7 Br 0.20982099822247 0.41048443964266 0.88987563961518 79.904 > 7 8 Br 0.91048443964266 0.29017900177753 0.88987563961518 79.904 > 8 9 Br 0.41048443964266 0.79017900177753 0.11012436038482 79.904 > 9 10 Br 0.70982099822247 0.91048443964266 0.11012436038482 79.904 > 10 *11 Br 0.40861658380649 0.21388651158461 0.62850210839393 79.904 > 11 12 Br 0.28611348841539 0.90861658380649 0.62850210839393 79.904 > 12 13 Br 0.71388651158461 0.09138341619351 0.62850210839393 79.904 > 13 14 Br 0.59138341619351 0.78611348841539 0.62850210839393 79.904 > 14 15 Br 0.09138341619351 0.28611348841539 0.37149789160607 79.904 > 15 16 Br 0.21388651158461 0.59138341619351 0.37149789160607 79.904 > 16 17 Br 0.78611348841539 0.40861658380649 0.37149789160607 79.904 > 17 18 Br 0.90861658380649 0.71388651158461 0.37149789160607 79.904 > 18 19 Br 0.58951556035734 0.20982099822247 0.11012436038482 79.904 > 19 20 Br 0.29017900177753 0.08951556035734 0.11012436038482 79.904 > 20 *21 Sr 0.00000000000000 0.50000000000000 0.13727795434579 87.620 > 21 22 Sr 0.50000000000000 0.00000000000000 0.86272204565421 87.620 > 22 *23 Sr 0.85577780265710 0.84627821473985 0.75079409243263 87.620 > 23 24 Sr 0.65372178526015 0.35577780265710 0.75079409243263 87.620 > 24 25 Sr 0.34627821473985 0.64422219734290 0.75079409243263 87.620 > 25 26 Sr 0.14422219734290 0.15372178526014 0.75079409243263 87.620 > 26 27 Sr 0.64422219734290 0.65372178526015 0.24920590756736 87.620 > 27 28 Sr 0.84627821473985 0.14422219734290 0.24920590756736 87.620 > 28 29 Sr 0.15372178526014 0.85577780265710 0.24920590756736 87.620 > 29 30 Sr 0.35577780265710 0.34627821473985 0.24920590756736 87.620 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.871941180000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 3 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 2 4 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 2 *5 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 3 6 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 3 7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 4 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 4 *9 Br 0.08951556035734 0.70982099822247 0.44493781980759 79.904 > 5 10 Br 0.08951556035734 0.70982099822247 0.94493781980759 79.904 > 5 11 Br 0.79017900177753 0.58951556035734 0.44493781980759 79.904 > 6 12 Br 0.79017900177753 0.58951556035734 0.94493781980759 79.904 > 6 13 Br 0.20982099822247 0.41048443964266 0.44493781980759 79.904 > 7 14 Br 0.20982099822247 0.41048443964266 0.94493781980759 79.904 > 7 15 Br 0.91048443964266 0.29017900177753 0.44493781980759 79.904 > 8 16 Br 0.91048443964266 0.29017900177753 0.94493781980759 79.904 > 8 17 Br 0.41048443964266 0.79017900177753 0.05506218019241 79.904 > 9 18 Br 0.41048443964266 0.79017900177753 0.55506218019241 79.904 > 9 19 Br 0.70982099822247 0.91048443964266 0.05506218019241 79.904 > 10 20 Br 0.70982099822247 0.91048443964266 0.55506218019241 79.904 > 10 *21 Br 0.40861658380649 0.21388651158461 0.31425105419697 79.904 > 11 22 Br 0.40861658380649 0.21388651158461 0.81425105419697 79.904 > 11 23 Br 0.28611348841539 0.90861658380649 0.31425105419697 79.904 > 12 24 Br 0.28611348841539 0.90861658380649 0.81425105419697 79.904 > 12 25 Br 0.71388651158461 0.09138341619351 0.31425105419697 79.904 > 13 26 Br 0.71388651158461 0.09138341619351 0.81425105419697 79.904 > 13 27 Br 0.59138341619351 0.78611348841539 0.31425105419697 79.904 > 14 28 Br 0.59138341619351 0.78611348841539 0.81425105419697 79.904 > 14 29 Br 0.09138341619351 0.28611348841539 0.18574894580303 79.904 > 15 30 Br 0.09138341619351 0.28611348841539 0.68574894580303 79.904 > 15 31 Br 0.21388651158461 0.59138341619351 0.18574894580303 79.904 > 16 32 Br 0.21388651158461 0.59138341619351 0.68574894580303 79.904 > 16 33 Br 0.78611348841539 0.40861658380649 0.18574894580303 79.904 > 17 34 Br 0.78611348841539 0.40861658380649 0.68574894580303 79.904 > 17 35 Br 0.90861658380649 0.71388651158461 0.18574894580303 79.904 > 18 36 Br 0.90861658380649 0.71388651158461 0.68574894580303 79.904 > 18 37 Br 0.58951556035734 0.20982099822247 0.05506218019241 79.904 > 19 38 Br 0.58951556035734 0.20982099822247 0.55506218019241 79.904 > 19 39 Br 0.29017900177753 0.08951556035734 0.05506218019241 79.904 > 20 40 Br 0.29017900177753 0.08951556035734 0.55506218019241 79.904 > 20 *41 Sr 0.00000000000000 0.50000000000000 0.06863897717290 87.620 > 21 42 Sr 0.00000000000000 0.50000000000000 0.56863897717290 87.620 > 21 43 Sr 0.50000000000000 0.00000000000000 0.43136102282710 87.620 > 22 44 Sr 0.50000000000000 0.00000000000000 0.93136102282710 87.620 > 22 *45 Sr 0.85577780265710 0.84627821473985 0.37539704621632 87.620 > 23 46 Sr 0.85577780265710 0.84627821473985 0.87539704621632 87.620 > 23 47 Sr 0.65372178526015 0.35577780265710 0.37539704621632 87.620 > 24 48 Sr 0.65372178526015 0.35577780265710 0.87539704621632 87.620 > 24 49 Sr 0.34627821473985 0.64422219734290 0.37539704621632 87.620 > 25 50 Sr 0.34627821473985 0.64422219734290 0.87539704621632 87.620 > 25 51 Sr 0.14422219734290 0.15372178526014 0.37539704621632 87.620 > 26 52 Sr 0.14422219734290 0.15372178526014 0.87539704621632 87.620 > 26 53 Sr 0.64422219734290 0.65372178526015 0.12460295378368 87.620 > 27 54 Sr 0.64422219734290 0.65372178526015 0.62460295378368 87.620 > 27 55 Sr 0.84627821473985 0.14422219734290 0.12460295378368 87.620 > 28 56 Sr 0.84627821473985 0.14422219734290 0.62460295378368 87.620 > 28 57 Sr 0.15372178526014 0.85577780265710 0.12460295378368 87.620 > 29 58 Sr 0.15372178526014 0.85577780265710 0.62460295378368 87.620 > 29 59 Sr 0.35577780265710 0.34627821473985 0.12460295378368 87.620 > 30 60 Sr 0.35577780265710 0.34627821473985 0.62460295378368 87.620 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5861361 -0.0000023 0.0000000 0.0000023 3.5861361 0.0000000 0.0000000 0.0000000 3.4819726 -------------------------- Born effective charges -------------------------- 1 Cl -1.3385304 -0.0165445 -0.0000000 0.0165445 -1.3385304 -0.0000000 -0.0000000 -0.0000000 -1.3046498 2 Cl -1.3385304 -0.0165445 -0.0000000 0.0165445 -1.3385304 -0.0000000 -0.0000000 -0.0000000 -1.3046498 3 Cl -1.3380037 0.0203376 -0.0000000 -0.0203376 -1.3380037 -0.0000000 -0.0000000 -0.0000000 -1.2316317 4 Cl -1.3380037 0.0203376 -0.0000000 -0.0203376 -1.3380037 -0.0000000 -0.0000000 -0.0000000 -1.2316317 5 Br -1.4157656 0.1063577 0.0002960 0.1023866 -1.1307031 0.0561472 0.0469158 0.0610361 -1.1441272 6 Br -1.1307031 -0.1023866 -0.0561472 -0.1063577 -1.4157656 0.0002960 -0.0610361 0.0469158 -1.1441272 7 Br -1.1307031 -0.1023866 0.0561472 -0.1063577 -1.4157656 -0.0002960 0.0610361 -0.0469158 -1.1441272 8 Br -1.4157656 0.1063577 -0.0002960 0.1023866 -1.1307031 -0.0561472 -0.0469158 -0.0610361 -1.1441272 9 Br -1.4157656 0.1063577 0.0002960 0.1023866 -1.1307031 0.0561472 0.0469158 0.0610361 -1.1441272 10 Br -1.1307031 -0.1023866 -0.0561472 -0.1063577 -1.4157656 0.0002960 -0.0610361 0.0469158 -1.1441272 11 Br -1.4289210 -0.0739834 -0.1788351 -0.0721407 -1.1479368 0.3903093 -0.1392440 0.3773495 -1.2500560 12 Br -1.1479368 0.0721407 -0.3903093 0.0739834 -1.4289210 -0.1788351 -0.3773495 -0.1392440 -1.2500560 13 Br -1.1479368 0.0721407 0.3903093 0.0739834 -1.4289210 0.1788351 0.3773495 0.1392440 -1.2500560 14 Br -1.4289210 -0.0739834 0.1788351 -0.0721407 -1.1479368 -0.3903093 0.1392440 -0.3773495 -1.2500560 15 Br -1.4289210 -0.0739834 -0.1788351 -0.0721407 -1.1479368 0.3903093 -0.1392440 0.3773495 -1.2500560 16 Br -1.1479368 0.0721407 -0.3903093 0.0739834 -1.4289210 -0.1788351 -0.3773495 -0.1392440 -1.2500560 17 Br -1.1479368 0.0721407 0.3903093 0.0739834 -1.4289210 0.1788351 0.3773495 0.1392440 -1.2500560 18 Br -1.4289210 -0.0739834 0.1788351 -0.0721407 -1.1479368 -0.3903093 0.1392440 -0.3773495 -1.2500560 19 Br -1.4157656 0.1063577 -0.0002960 0.1023866 -1.1307031 -0.0561472 -0.0469158 -0.0610361 -1.1441272 20 Br -1.1307031 -0.1023866 0.0561472 -0.1063577 -1.4157656 -0.0002960 0.0610361 -0.0469158 -1.1441272 21 Sr 2.5770113 -0.0069781 -0.0000000 0.0069781 2.5770113 -0.0000000 -0.0000000 -0.0000000 2.1492891 22 Sr 2.5770113 -0.0069781 -0.0000000 0.0069781 2.5770113 -0.0000000 -0.0000000 -0.0000000 2.1492891 23 Sr 2.5810383 0.0281332 -0.0336334 0.0286691 2.5920497 0.0245187 -0.0069895 -0.0461229 2.4909313 24 Sr 2.5920497 -0.0286691 -0.0245187 -0.0281332 2.5810383 -0.0336334 0.0461229 -0.0069895 2.4909313 25 Sr 2.5920497 -0.0286691 0.0245187 -0.0281332 2.5810383 0.0336334 -0.0461229 0.0069895 2.4909313 26 Sr 2.5810383 0.0281332 0.0336334 0.0286691 2.5920497 -0.0245187 0.0069895 0.0461229 2.4909313 27 Sr 2.5810383 0.0281332 -0.0336334 0.0286691 2.5920497 0.0245187 -0.0069895 -0.0461229 2.4909313 28 Sr 2.5920497 -0.0286691 -0.0245187 -0.0281332 2.5810383 -0.0336334 0.0461229 -0.0069895 2.4909313 29 Sr 2.5920497 -0.0286691 0.0245187 -0.0281332 2.5810383 0.0336334 -0.0461229 0.0069895 2.4909313 30 Sr 2.5810383 0.0281332 0.0336334 0.0286691 2.5920497 -0.0245187 0.0069895 0.0461229 2.4909313 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 8190/8190 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1062 Number of blocks in projector: 1062 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: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (1062, 1027), data: False |-- (138, 132), data: True |-- (228, 220), data: True |-- (264, 255), data: True |-- (432, 420), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 480 - Time: 0.655 Solver_block: 200 / 480 - Time: 0.635 Solver_block: 300 / 480 - Time: 0.634 Solver_block: 400 / 480 - Time: 0.633 Solver_block: 480 / 480 - Time: 0.535 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.113 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 180/180 Permutation basis: 8190/8190 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1062 Number of blocks in projector: 1062 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: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (1062, 1027), data: False |-- (138, 132), data: True |-- (228, 220), data: True |-- (264, 255), data: True |-- (432, 420), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:43:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.935970590000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 3 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 5 Br 0.08951556035734 0.70982099822247 0.88987563961518 79.904 6 Br 0.79017900177753 0.58951556035734 0.88987563961518 79.904 7 Br 0.20982099822247 0.41048443964266 0.88987563961518 79.904 8 Br 0.91048443964266 0.29017900177753 0.88987563961518 79.904 9 Br 0.41048443964266 0.79017900177753 0.11012436038482 79.904 10 Br 0.70982099822247 0.91048443964266 0.11012436038482 79.904 11 Br 0.40861658380649 0.21388651158461 0.62850210839393 79.904 12 Br 0.28611348841539 0.90861658380649 0.62850210839393 79.904 13 Br 0.71388651158461 0.09138341619351 0.62850210839393 79.904 14 Br 0.59138341619351 0.78611348841539 0.62850210839393 79.904 15 Br 0.09138341619351 0.28611348841539 0.37149789160607 79.904 16 Br 0.21388651158461 0.59138341619351 0.37149789160607 79.904 17 Br 0.78611348841539 0.40861658380649 0.37149789160607 79.904 18 Br 0.90861658380649 0.71388651158461 0.37149789160607 79.904 19 Br 0.58951556035734 0.20982099822247 0.11012436038482 79.904 20 Br 0.29017900177753 0.08951556035734 0.11012436038482 79.904 21 Sr 0.00000000000000 0.50000000000000 0.13727795434579 87.620 22 Sr 0.50000000000000 0.00000000000000 0.86272204565421 87.620 23 Sr 0.85577780265710 0.84627821473985 0.75079409243263 87.620 24 Sr 0.65372178526015 0.35577780265710 0.75079409243263 87.620 25 Sr 0.34627821473985 0.64422219734290 0.75079409243263 87.620 26 Sr 0.14422219734290 0.15372178526014 0.75079409243263 87.620 27 Sr 0.64422219734290 0.65372178526015 0.24920590756736 87.620 28 Sr 0.84627821473985 0.14422219734290 0.24920590756736 87.620 29 Sr 0.15372178526014 0.85577780265710 0.24920590756736 87.620 30 Sr 0.35577780265710 0.34627821473985 0.24920590756736 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.871941180000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 3 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 3 4 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 3 5 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 5 7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 7 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 7 9 Br 0.08951556035734 0.70982099822247 0.44493781980759 79.904 > 9 10 Br 0.08951556035734 0.70982099822247 0.94493781980759 79.904 > 9 11 Br 0.79017900177753 0.58951556035734 0.44493781980759 79.904 > 11 12 Br 0.79017900177753 0.58951556035734 0.94493781980759 79.904 > 11 13 Br 0.20982099822247 0.41048443964266 0.44493781980759 79.904 > 13 14 Br 0.20982099822247 0.41048443964266 0.94493781980759 79.904 > 13 15 Br 0.91048443964266 0.29017900177753 0.44493781980759 79.904 > 15 16 Br 0.91048443964266 0.29017900177753 0.94493781980759 79.904 > 15 17 Br 0.41048443964266 0.79017900177753 0.05506218019241 79.904 > 17 18 Br 0.41048443964266 0.79017900177753 0.55506218019241 79.904 > 17 19 Br 0.70982099822247 0.91048443964266 0.05506218019241 79.904 > 19 20 Br 0.70982099822247 0.91048443964266 0.55506218019241 79.904 > 19 21 Br 0.40861658380649 0.21388651158461 0.31425105419697 79.904 > 21 22 Br 0.40861658380649 0.21388651158461 0.81425105419697 79.904 > 21 23 Br 0.28611348841539 0.90861658380649 0.31425105419697 79.904 > 23 24 Br 0.28611348841539 0.90861658380649 0.81425105419697 79.904 > 23 25 Br 0.71388651158461 0.09138341619351 0.31425105419697 79.904 > 25 26 Br 0.71388651158461 0.09138341619351 0.81425105419697 79.904 > 25 27 Br 0.59138341619351 0.78611348841539 0.31425105419697 79.904 > 27 28 Br 0.59138341619351 0.78611348841539 0.81425105419697 79.904 > 27 29 Br 0.09138341619351 0.28611348841539 0.18574894580303 79.904 > 29 30 Br 0.09138341619351 0.28611348841539 0.68574894580303 79.904 > 29 31 Br 0.21388651158461 0.59138341619351 0.18574894580303 79.904 > 31 32 Br 0.21388651158461 0.59138341619351 0.68574894580303 79.904 > 31 33 Br 0.78611348841539 0.40861658380649 0.18574894580303 79.904 > 33 34 Br 0.78611348841539 0.40861658380649 0.68574894580303 79.904 > 33 35 Br 0.90861658380649 0.71388651158461 0.18574894580303 79.904 > 35 36 Br 0.90861658380649 0.71388651158461 0.68574894580303 79.904 > 35 37 Br 0.58951556035734 0.20982099822247 0.05506218019241 79.904 > 37 38 Br 0.58951556035734 0.20982099822247 0.55506218019241 79.904 > 37 39 Br 0.29017900177753 0.08951556035734 0.05506218019241 79.904 > 39 40 Br 0.29017900177753 0.08951556035734 0.55506218019241 79.904 > 39 41 Sr 0.00000000000000 0.50000000000000 0.06863897717290 87.620 > 41 42 Sr 0.00000000000000 0.50000000000000 0.56863897717290 87.620 > 41 43 Sr 0.50000000000000 0.00000000000000 0.43136102282710 87.620 > 43 44 Sr 0.50000000000000 0.00000000000000 0.93136102282710 87.620 > 43 45 Sr 0.85577780265710 0.84627821473985 0.37539704621632 87.620 > 45 46 Sr 0.85577780265710 0.84627821473985 0.87539704621632 87.620 > 45 47 Sr 0.65372178526015 0.35577780265710 0.37539704621632 87.620 > 47 48 Sr 0.65372178526015 0.35577780265710 0.87539704621632 87.620 > 47 49 Sr 0.34627821473985 0.64422219734290 0.37539704621632 87.620 > 49 50 Sr 0.34627821473985 0.64422219734290 0.87539704621632 87.620 > 49 51 Sr 0.14422219734290 0.15372178526014 0.37539704621632 87.620 > 51 52 Sr 0.14422219734290 0.15372178526014 0.87539704621632 87.620 > 51 53 Sr 0.64422219734290 0.65372178526015 0.12460295378368 87.620 > 53 54 Sr 0.64422219734290 0.65372178526015 0.62460295378368 87.620 > 53 55 Sr 0.84627821473985 0.14422219734290 0.12460295378368 87.620 > 55 56 Sr 0.84627821473985 0.14422219734290 0.62460295378368 87.620 > 55 57 Sr 0.15372178526014 0.85577780265710 0.12460295378368 87.620 > 57 58 Sr 0.15372178526014 0.85577780265710 0.62460295378368 87.620 > 57 59 Sr 0.35577780265710 0.34627821473985 0.12460295378368 87.620 > 59 60 Sr 0.35577780265710 0.34627821473985 0.62460295378368 87.620 > 59 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5861361 -0.0000023 0.0000000 0.0000023 3.5861361 0.0000000 0.0000000 0.0000000 3.4819726 -------------------------- Born effective charges -------------------------- 1 Cl -1.3385304 -0.0165445 -0.0000000 0.0165445 -1.3385304 -0.0000000 -0.0000000 -0.0000000 -1.3046498 2 Cl -1.3385304 -0.0165445 -0.0000000 0.0165445 -1.3385304 -0.0000000 -0.0000000 -0.0000000 -1.3046498 3 Cl -1.3380037 0.0203376 -0.0000000 -0.0203376 -1.3380037 -0.0000000 -0.0000000 -0.0000000 -1.2316317 4 Cl -1.3380037 0.0203376 -0.0000000 -0.0203376 -1.3380037 -0.0000000 -0.0000000 -0.0000000 -1.2316317 5 Br -1.4157656 0.1063577 0.0002960 0.1023866 -1.1307031 0.0561472 0.0469158 0.0610361 -1.1441272 6 Br -1.1307031 -0.1023866 -0.0561472 -0.1063577 -1.4157656 0.0002960 -0.0610361 0.0469158 -1.1441272 7 Br -1.1307031 -0.1023866 0.0561472 -0.1063577 -1.4157656 -0.0002960 0.0610361 -0.0469158 -1.1441272 8 Br -1.4157656 0.1063577 -0.0002960 0.1023866 -1.1307031 -0.0561472 -0.0469158 -0.0610361 -1.1441272 9 Br -1.4157656 0.1063577 0.0002960 0.1023866 -1.1307031 0.0561472 0.0469158 0.0610361 -1.1441272 10 Br -1.1307031 -0.1023866 -0.0561472 -0.1063577 -1.4157656 0.0002960 -0.0610361 0.0469158 -1.1441272 11 Br -1.4289210 -0.0739834 -0.1788351 -0.0721407 -1.1479368 0.3903093 -0.1392440 0.3773495 -1.2500560 12 Br -1.1479368 0.0721407 -0.3903093 0.0739834 -1.4289210 -0.1788351 -0.3773495 -0.1392440 -1.2500560 13 Br -1.1479368 0.0721407 0.3903093 0.0739834 -1.4289210 0.1788351 0.3773495 0.1392440 -1.2500560 14 Br -1.4289210 -0.0739834 0.1788351 -0.0721407 -1.1479368 -0.3903093 0.1392440 -0.3773495 -1.2500560 15 Br -1.4289210 -0.0739834 -0.1788351 -0.0721407 -1.1479368 0.3903093 -0.1392440 0.3773495 -1.2500560 16 Br -1.1479368 0.0721407 -0.3903093 0.0739834 -1.4289210 -0.1788351 -0.3773495 -0.1392440 -1.2500560 17 Br -1.1479368 0.0721407 0.3903093 0.0739834 -1.4289210 0.1788351 0.3773495 0.1392440 -1.2500560 18 Br -1.4289210 -0.0739834 0.1788351 -0.0721407 -1.1479368 -0.3903093 0.1392440 -0.3773495 -1.2500560 19 Br -1.4157656 0.1063577 -0.0002960 0.1023866 -1.1307031 -0.0561472 -0.0469158 -0.0610361 -1.1441272 20 Br -1.1307031 -0.1023866 0.0561472 -0.1063577 -1.4157656 -0.0002960 0.0610361 -0.0469158 -1.1441272 21 Sr 2.5770113 -0.0069781 -0.0000000 0.0069781 2.5770113 -0.0000000 -0.0000000 -0.0000000 2.1492891 22 Sr 2.5770113 -0.0069781 -0.0000000 0.0069781 2.5770113 -0.0000000 -0.0000000 -0.0000000 2.1492891 23 Sr 2.5810383 0.0281332 -0.0336334 0.0286691 2.5920497 0.0245187 -0.0069895 -0.0461229 2.4909313 24 Sr 2.5920497 -0.0286691 -0.0245187 -0.0281332 2.5810383 -0.0336334 0.0461229 -0.0069895 2.4909313 25 Sr 2.5920497 -0.0286691 0.0245187 -0.0281332 2.5810383 0.0336334 -0.0461229 0.0069895 2.4909313 26 Sr 2.5810383 0.0281332 0.0336334 0.0286691 2.5920497 -0.0245187 0.0069895 0.0461229 2.4909313 27 Sr 2.5810383 0.0281332 -0.0336334 0.0286691 2.5920497 0.0245187 -0.0069895 -0.0461229 2.4909313 28 Sr 2.5920497 -0.0286691 -0.0245187 -0.0281332 2.5810383 -0.0336334 0.0461229 -0.0069895 2.4909313 29 Sr 2.5920497 -0.0286691 0.0245187 -0.0281332 2.5810383 0.0336334 -0.0461229 0.0069895 2.4909313 30 Sr 2.5810383 0.0281332 0.0336334 0.0286691 2.5920497 -0.0245187 0.0069895 0.0461229 2.4909313 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 06:43:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.935970590000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 3 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 5 Br 0.08951556035734 0.70982099822247 0.88987563961518 79.904 6 Br 0.79017900177753 0.58951556035734 0.88987563961518 79.904 7 Br 0.20982099822247 0.41048443964266 0.88987563961518 79.904 8 Br 0.91048443964266 0.29017900177753 0.88987563961518 79.904 9 Br 0.41048443964266 0.79017900177753 0.11012436038482 79.904 10 Br 0.70982099822247 0.91048443964266 0.11012436038482 79.904 11 Br 0.40861658380649 0.21388651158461 0.62850210839393 79.904 12 Br 0.28611348841539 0.90861658380649 0.62850210839393 79.904 13 Br 0.71388651158461 0.09138341619351 0.62850210839393 79.904 14 Br 0.59138341619351 0.78611348841539 0.62850210839393 79.904 15 Br 0.09138341619351 0.28611348841539 0.37149789160607 79.904 16 Br 0.21388651158461 0.59138341619351 0.37149789160607 79.904 17 Br 0.78611348841539 0.40861658380649 0.37149789160607 79.904 18 Br 0.90861658380649 0.71388651158461 0.37149789160607 79.904 19 Br 0.58951556035734 0.20982099822247 0.11012436038482 79.904 20 Br 0.29017900177753 0.08951556035734 0.11012436038482 79.904 21 Sr 0.00000000000000 0.50000000000000 0.13727795434579 87.620 22 Sr 0.50000000000000 0.00000000000000 0.86272204565421 87.620 23 Sr 0.85577780265710 0.84627821473985 0.75079409243263 87.620 24 Sr 0.65372178526015 0.35577780265710 0.75079409243263 87.620 25 Sr 0.34627821473985 0.64422219734290 0.75079409243263 87.620 26 Sr 0.14422219734290 0.15372178526014 0.75079409243263 87.620 27 Sr 0.64422219734290 0.65372178526015 0.24920590756736 87.620 28 Sr 0.84627821473985 0.14422219734290 0.24920590756736 87.620 29 Sr 0.15372178526014 0.85577780265710 0.24920590756736 87.620 30 Sr 0.35577780265710 0.34627821473985 0.24920590756736 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.367646510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367646510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.871941180000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 3 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 3 4 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 3 5 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 5 7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 7 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 7 9 Br 0.08951556035734 0.70982099822247 0.44493781980759 79.904 > 9 10 Br 0.08951556035734 0.70982099822247 0.94493781980759 79.904 > 9 11 Br 0.79017900177753 0.58951556035734 0.44493781980759 79.904 > 11 12 Br 0.79017900177753 0.58951556035734 0.94493781980759 79.904 > 11 13 Br 0.20982099822247 0.41048443964266 0.44493781980759 79.904 > 13 14 Br 0.20982099822247 0.41048443964266 0.94493781980759 79.904 > 13 15 Br 0.91048443964266 0.29017900177753 0.44493781980759 79.904 > 15 16 Br 0.91048443964266 0.29017900177753 0.94493781980759 79.904 > 15 17 Br 0.41048443964266 0.79017900177753 0.05506218019241 79.904 > 17 18 Br 0.41048443964266 0.79017900177753 0.55506218019241 79.904 > 17 19 Br 0.70982099822247 0.91048443964266 0.05506218019241 79.904 > 19 20 Br 0.70982099822247 0.91048443964266 0.55506218019241 79.904 > 19 21 Br 0.40861658380649 0.21388651158461 0.31425105419697 79.904 > 21 22 Br 0.40861658380649 0.21388651158461 0.81425105419697 79.904 > 21 23 Br 0.28611348841539 0.90861658380649 0.31425105419697 79.904 > 23 24 Br 0.28611348841539 0.90861658380649 0.81425105419697 79.904 > 23 25 Br 0.71388651158461 0.09138341619351 0.31425105419697 79.904 > 25 26 Br 0.71388651158461 0.09138341619351 0.81425105419697 79.904 > 25 27 Br 0.59138341619351 0.78611348841539 0.31425105419697 79.904 > 27 28 Br 0.59138341619351 0.78611348841539 0.81425105419697 79.904 > 27 29 Br 0.09138341619351 0.28611348841539 0.18574894580303 79.904 > 29 30 Br 0.09138341619351 0.28611348841539 0.68574894580303 79.904 > 29 31 Br 0.21388651158461 0.59138341619351 0.18574894580303 79.904 > 31 32 Br 0.21388651158461 0.59138341619351 0.68574894580303 79.904 > 31 33 Br 0.78611348841539 0.40861658380649 0.18574894580303 79.904 > 33 34 Br 0.78611348841539 0.40861658380649 0.68574894580303 79.904 > 33 35 Br 0.90861658380649 0.71388651158461 0.18574894580303 79.904 > 35 36 Br 0.90861658380649 0.71388651158461 0.68574894580303 79.904 > 35 37 Br 0.58951556035734 0.20982099822247 0.05506218019241 79.904 > 37 38 Br 0.58951556035734 0.20982099822247 0.55506218019241 79.904 > 37 39 Br 0.29017900177753 0.08951556035734 0.05506218019241 79.904 > 39 40 Br 0.29017900177753 0.08951556035734 0.55506218019241 79.904 > 39 41 Sr 0.00000000000000 0.50000000000000 0.06863897717290 87.620 > 41 42 Sr 0.00000000000000 0.50000000000000 0.56863897717290 87.620 > 41 43 Sr 0.50000000000000 0.00000000000000 0.43136102282710 87.620 > 43 44 Sr 0.50000000000000 0.00000000000000 0.93136102282710 87.620 > 43 45 Sr 0.85577780265710 0.84627821473985 0.37539704621632 87.620 > 45 46 Sr 0.85577780265710 0.84627821473985 0.87539704621632 87.620 > 45 47 Sr 0.65372178526015 0.35577780265710 0.37539704621632 87.620 > 47 48 Sr 0.65372178526015 0.35577780265710 0.87539704621632 87.620 > 47 49 Sr 0.34627821473985 0.64422219734290 0.37539704621632 87.620 > 49 50 Sr 0.34627821473985 0.64422219734290 0.87539704621632 87.620 > 49 51 Sr 0.14422219734290 0.15372178526014 0.37539704621632 87.620 > 51 52 Sr 0.14422219734290 0.15372178526014 0.87539704621632 87.620 > 51 53 Sr 0.64422219734290 0.65372178526015 0.12460295378368 87.620 > 53 54 Sr 0.64422219734290 0.65372178526015 0.62460295378368 87.620 > 53 55 Sr 0.84627821473985 0.14422219734290 0.12460295378368 87.620 > 55 56 Sr 0.84627821473985 0.14422219734290 0.62460295378368 87.620 > 55 57 Sr 0.15372178526014 0.85577780265710 0.12460295378368 87.620 > 57 58 Sr 0.15372178526014 0.85577780265710 0.62460295378368 87.620 > 57 59 Sr 0.35577780265710 0.34627821473985 0.12460295378368 87.620 > 59 60 Sr 0.35577780265710 0.34627821473985 0.62460295378368 87.620 > 59 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5861361 -0.0000023 0.0000000 0.0000023 3.5861361 0.0000000 0.0000000 0.0000000 3.4819726 -------------------------- Born effective charges -------------------------- 1 Cl -1.3385304 -0.0165445 -0.0000000 0.0165445 -1.3385304 -0.0000000 -0.0000000 -0.0000000 -1.3046498 2 Cl -1.3385304 -0.0165445 -0.0000000 0.0165445 -1.3385304 -0.0000000 -0.0000000 -0.0000000 -1.3046498 3 Cl -1.3380037 0.0203376 -0.0000000 -0.0203376 -1.3380037 -0.0000000 -0.0000000 -0.0000000 -1.2316317 4 Cl -1.3380037 0.0203376 -0.0000000 -0.0203376 -1.3380037 -0.0000000 -0.0000000 -0.0000000 -1.2316317 5 Br -1.4157656 0.1063577 0.0002960 0.1023866 -1.1307031 0.0561472 0.0469158 0.0610361 -1.1441272 6 Br -1.1307031 -0.1023866 -0.0561472 -0.1063577 -1.4157656 0.0002960 -0.0610361 0.0469158 -1.1441272 7 Br -1.1307031 -0.1023866 0.0561472 -0.1063577 -1.4157656 -0.0002960 0.0610361 -0.0469158 -1.1441272 8 Br -1.4157656 0.1063577 -0.0002960 0.1023866 -1.1307031 -0.0561472 -0.0469158 -0.0610361 -1.1441272 9 Br -1.4157656 0.1063577 0.0002960 0.1023866 -1.1307031 0.0561472 0.0469158 0.0610361 -1.1441272 10 Br -1.1307031 -0.1023866 -0.0561472 -0.1063577 -1.4157656 0.0002960 -0.0610361 0.0469158 -1.1441272 11 Br -1.4289210 -0.0739834 -0.1788351 -0.0721407 -1.1479368 0.3903093 -0.1392440 0.3773495 -1.2500560 12 Br -1.1479368 0.0721407 -0.3903093 0.0739834 -1.4289210 -0.1788351 -0.3773495 -0.1392440 -1.2500560 13 Br -1.1479368 0.0721407 0.3903093 0.0739834 -1.4289210 0.1788351 0.3773495 0.1392440 -1.2500560 14 Br -1.4289210 -0.0739834 0.1788351 -0.0721407 -1.1479368 -0.3903093 0.1392440 -0.3773495 -1.2500560 15 Br -1.4289210 -0.0739834 -0.1788351 -0.0721407 -1.1479368 0.3903093 -0.1392440 0.3773495 -1.2500560 16 Br -1.1479368 0.0721407 -0.3903093 0.0739834 -1.4289210 -0.1788351 -0.3773495 -0.1392440 -1.2500560 17 Br -1.1479368 0.0721407 0.3903093 0.0739834 -1.4289210 0.1788351 0.3773495 0.1392440 -1.2500560 18 Br -1.4289210 -0.0739834 0.1788351 -0.0721407 -1.1479368 -0.3903093 0.1392440 -0.3773495 -1.2500560 19 Br -1.4157656 0.1063577 -0.0002960 0.1023866 -1.1307031 -0.0561472 -0.0469158 -0.0610361 -1.1441272 20 Br -1.1307031 -0.1023866 0.0561472 -0.1063577 -1.4157656 -0.0002960 0.0610361 -0.0469158 -1.1441272 21 Sr 2.5770113 -0.0069781 -0.0000000 0.0069781 2.5770113 -0.0000000 -0.0000000 -0.0000000 2.1492891 22 Sr 2.5770113 -0.0069781 -0.0000000 0.0069781 2.5770113 -0.0000000 -0.0000000 -0.0000000 2.1492891 23 Sr 2.5810383 0.0281332 -0.0336334 0.0286691 2.5920497 0.0245187 -0.0069895 -0.0461229 2.4909313 24 Sr 2.5920497 -0.0286691 -0.0245187 -0.0281332 2.5810383 -0.0336334 0.0461229 -0.0069895 2.4909313 25 Sr 2.5920497 -0.0286691 0.0245187 -0.0281332 2.5810383 0.0336334 -0.0461229 0.0069895 2.4909313 26 Sr 2.5810383 0.0281332 0.0336334 0.0286691 2.5920497 -0.0245187 0.0069895 0.0461229 2.4909313 27 Sr 2.5810383 0.0281332 -0.0336334 0.0286691 2.5920497 0.0245187 -0.0069895 -0.0461229 2.4909313 28 Sr 2.5920497 -0.0286691 -0.0245187 -0.0281332 2.5810383 -0.0336334 0.0461229 -0.0069895 2.4909313 29 Sr 2.5920497 -0.0286691 0.0245187 -0.0281332 2.5810383 0.0336334 -0.0461229 0.0069895 2.4909313 30 Sr 2.5810383 0.0281332 0.0336334 0.0286691 2.5920497 -0.0245187 0.0069895 0.0461229 2.4909313 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 7 ] 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: 0.43, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 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 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 -0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 -0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 -0.000 -0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 -0.000) 0.000 2.000 ( -0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.015 ( -0.000 0.000 0.000) 0.000 2.025 ( 0.000 -0.000 0.000) 0.000 2.025 ( 0.000 -0.000 0.000) 0.000 2.036 ( -0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.165 ( -0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 -0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 -0.000 -0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.675 ( -0.000 0.000 -0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 -0.000) 0.000 2.820 ( 0.000 0.000 -0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.071 ( -0.000 0.000 -0.000) 0.000 3.071 ( 0.000 0.000 -0.000) 0.000 3.095 ( 0.000 0.000 -0.000) 0.000 3.106 ( 0.000 0.000 -0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.273 ( -0.000 0.000 0.000) 0.000 3.273 ( -0.000 0.000 -0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.748 ( -0.000 0.000 -0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( -0.000 0.000 -0.000) 0.000 3.889 ( 0.000 0.000 -0.000) 0.000 3.953 ( 0.000 0.000 -0.000) 0.000 3.963 ( 0.000 0.000 -0.000) 0.000 4.165 ( -0.000 0.000 0.000) 0.000 4.204 ( -0.000 0.000 -0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 -0.000 0.000) 0.000 4.266 ( -0.000 0.000 -0.000) 0.000 4.266 ( -0.000 0.000 -0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 -0.000 0.000) 0.000 4.748 ( 0.000 0.000 -0.000) 0.000 5.013 ( -0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 -0.000) 0.000 5.031 ( 0.000 -0.000 0.000) 0.000 5.031 ( 0.000 -0.000 -0.000) 0.000 5.396 ( 0.000 0.000 -0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 6.063 ( -0.000 0.000 0.000) 0.000 6.079 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 17.330 -0.177 0.000) 17.331 0.420 ( 18.837 6.366 0.000) 19.884 0.737 ( 31.006 -3.108 0.000) 31.161 1.118 ( -13.397 0.942 0.000) 13.430 1.201 ( -16.196 -5.881 0.000) 17.230 1.386 ( -4.090 8.584 0.000) 9.509 1.386 ( 2.039 -6.509 0.000) 6.821 1.500 ( 3.221 6.109 0.000) 6.906 1.562 ( -3.284 1.223 0.000) 3.505 1.623 ( -2.732 -3.475 0.000) 4.421 1.642 ( 1.239 3.063 0.000) 3.304 1.654 ( -0.975 -3.409 0.000) 3.546 1.662 ( 1.366 -2.777 0.000) 3.095 1.718 ( -5.104 -1.590 0.000) 5.346 1.790 ( -1.217 -1.326 0.000) 1.799 1.833 ( 6.676 2.205 0.000) 7.031 1.932 ( 0.883 4.553 0.000) 4.638 1.949 ( -1.277 4.789 0.000) 4.956 1.964 ( -5.086 -1.676 0.000) 5.355 2.064 ( 2.317 4.699 0.000) 5.239 2.091 ( 0.141 -2.916 0.000) 2.919 2.095 ( 0.934 -11.347 0.000) 11.386 2.172 ( 3.412 4.663 0.000) 5.778 2.173 ( -6.581 0.784 0.000) 6.628 2.179 ( -2.314 0.431 0.000) 2.353 2.281 ( 4.571 -0.891 0.000) 4.657 2.329 ( 0.606 -3.092 0.000) 3.150 2.333 ( 7.142 1.618 0.000) 7.323 2.443 ( 4.521 1.790 0.000) 4.863 2.445 ( -1.554 -1.972 0.000) 2.511 2.504 ( 1.335 -1.100 0.000) 1.730 2.516 ( -3.474 1.869 0.000) 3.945 2.579 ( -0.556 2.147 0.000) 2.218 2.601 ( -2.979 -0.258 0.000) 2.991 2.621 ( -1.940 2.270 0.000) 2.986 2.674 ( -0.129 -0.449 0.000) 0.467 2.679 ( -4.089 -4.036 0.000) 5.745 2.750 ( -2.086 -4.732 0.000) 5.172 2.772 ( -1.881 0.526 0.000) 1.953 2.816 ( -4.019 2.484 0.000) 4.725 2.839 ( -5.119 0.747 0.000) 5.173 2.890 ( 0.389 3.029 0.000) 3.054 2.911 ( 3.433 7.133 0.000) 7.916 2.911 ( -2.955 -2.278 0.000) 3.731 2.947 ( 4.377 -0.274 0.000) 4.385 2.989 ( -0.462 -4.994 0.000) 5.016 3.007 ( 2.145 -4.802 0.000) 5.260 3.011 ( 0.980 0.921 0.000) 1.345 3.079 ( 2.671 3.964 0.000) 4.780 3.103 ( 3.107 -3.762 0.000) 4.879 3.145 ( -1.171 4.473 0.000) 4.624 3.204 ( 2.912 0.994 0.000) 3.077 3.210 ( 1.459 -6.360 0.000) 6.525 3.263 ( -0.003 0.063 0.000) 0.064 3.271 ( -1.014 3.852 0.000) 3.983 3.367 ( 2.039 -0.001 0.000) 2.039 3.420 ( -5.809 -2.547 0.000) 6.343 3.475 ( 6.152 -0.300 0.000) 6.159 3.525 ( -2.385 1.106 0.000) 2.629 3.591 ( -2.593 0.606 0.000) 2.663 3.612 ( 0.639 2.645 0.000) 2.721 3.616 ( 0.836 0.230 0.000) 0.867 3.761 ( 2.130 -2.956 0.000) 3.644 3.794 ( -3.060 -1.263 0.000) 3.311 3.810 ( 2.424 0.471 0.000) 2.470 3.837 ( 0.478 1.396 0.000) 1.475 3.865 ( -0.692 0.233 0.000) 0.730 3.931 ( -1.560 0.042 0.000) 1.560 3.975 ( 1.127 -0.240 0.000) 1.153 4.018 ( 0.990 1.027 0.000) 1.427 4.178 ( 1.078 0.334 0.000) 1.129 4.181 ( -1.632 -0.051 0.000) 1.633 4.237 ( 0.640 -3.132 0.000) 3.197 4.246 ( -1.665 -0.229 0.000) 1.680 4.273 ( -0.004 1.223 0.000) 1.223 4.277 ( 0.483 0.010 0.000) 0.483 4.417 ( 4.756 0.452 0.000) 4.777 4.690 ( -4.761 0.075 0.000) 4.761 4.741 ( 1.383 -0.225 0.000) 1.401 4.811 ( -0.137 1.366 0.000) 1.373 5.018 ( 0.385 0.042 0.000) 0.387 5.024 ( 0.649 -0.039 0.000) 0.650 5.030 ( -0.179 0.122 0.000) 0.216 5.041 ( -0.441 -0.433 0.000) 0.618 5.449 ( 4.786 -0.463 0.000) 4.808 5.756 ( -6.237 0.093 0.000) 6.238 5.871 ( 3.367 -0.030 0.000) 3.367 6.050 ( -3.052 0.258 0.000) 3.062 6.068 ( 0.421 -0.327 0.000) 0.533 6.083 ( 0.096 0.011 0.000) 0.096 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -14.519 1.432 0.000) 14.589 0.754 ( 14.519 -1.432 0.000) 14.589 0.827 ( -16.523 -5.363 0.000) 17.372 0.827 ( 16.523 5.363 0.000) 17.372 1.324 ( -10.520 3.475 0.000) 11.079 1.324 ( 10.520 -3.475 0.000) 11.079 1.460 ( -8.511 3.320 0.000) 9.135 1.460 ( 8.511 -3.320 0.000) 9.135 1.523 ( -0.753 -4.889 0.000) 4.947 1.523 ( 0.753 4.889 0.000) 4.947 1.601 ( -2.596 -8.440 0.000) 8.830 1.601 ( 2.596 8.440 0.000) 8.830 1.670 ( -0.637 -2.470 0.000) 2.551 1.670 ( 0.637 2.470 0.000) 2.551 1.810 ( -1.232 -1.869 0.000) 2.238 1.810 ( 1.232 1.869 0.000) 2.238 1.925 ( -3.187 0.416 0.000) 3.214 1.925 ( 3.187 -0.416 0.000) 3.214 2.015 ( 0.574 -4.154 0.000) 4.193 2.015 ( -0.574 4.154 0.000) 4.193 2.103 ( 0.492 -7.468 0.000) 7.485 2.103 ( -0.492 7.468 0.000) 7.485 2.124 ( 0.011 -3.426 0.000) 3.426 2.124 ( -0.011 3.426 0.000) 3.426 2.265 ( -4.079 -5.361 0.000) 6.736 2.265 ( 4.079 5.361 0.000) 6.736 2.392 ( 3.744 -2.802 0.000) 4.676 2.392 ( -3.744 2.802 0.000) 4.676 2.477 ( -2.371 -1.709 0.000) 2.923 2.477 ( 2.371 1.709 0.000) 2.923 2.511 ( -6.378 2.432 0.000) 6.826 2.511 ( 6.378 -2.432 0.000) 6.826 2.568 ( -5.062 -5.475 0.000) 7.456 2.568 ( 5.062 5.475 0.000) 7.456 2.625 ( -1.071 -3.204 0.000) 3.378 2.625 ( 1.071 3.204 0.000) 3.378 2.691 ( -3.460 1.230 0.000) 3.672 2.691 ( 3.460 -1.230 0.000) 3.672 2.755 ( 4.710 -3.216 0.000) 5.703 2.755 ( -4.710 3.216 0.000) 5.703 2.778 ( -0.111 -0.598 0.000) 0.608 2.778 ( 0.111 0.598 0.000) 0.608 2.956 ( 0.814 -3.961 0.000) 4.043 2.956 ( -0.814 3.961 0.000) 4.043 3.000 ( -0.319 -0.829 0.000) 0.889 3.000 ( 0.319 0.829 0.000) 0.889 3.041 ( -1.064 0.433 0.000) 1.148 3.041 ( 1.064 -0.433 0.000) 1.148 3.118 ( 1.450 -0.877 0.000) 1.694 3.118 ( -1.450 0.877 0.000) 1.694 3.179 ( -3.296 0.158 0.000) 3.299 3.179 ( 3.296 -0.158 0.000) 3.299 3.227 ( 1.347 -1.897 0.000) 2.326 3.227 ( -1.347 1.897 0.000) 2.326 3.310 ( -4.472 -2.951 0.000) 5.358 3.310 ( 4.472 2.951 0.000) 5.358 3.434 ( -4.546 1.193 0.000) 4.699 3.434 ( 4.546 -1.193 0.000) 4.699 3.558 ( 1.077 -0.848 0.000) 1.371 3.558 ( -1.077 0.848 0.000) 1.371 3.678 ( -1.285 -1.596 0.000) 2.049 3.678 ( 1.285 1.596 0.000) 2.049 3.724 ( -1.834 -1.011 0.000) 2.094 3.724 ( 1.834 1.011 0.000) 2.094 3.833 ( 0.813 -2.303 0.000) 2.442 3.833 ( -0.813 2.303 0.000) 2.442 3.894 ( -1.898 -0.353 0.000) 1.931 3.894 ( 1.898 0.353 0.000) 1.931 4.014 ( 1.893 -1.091 0.000) 2.185 4.014 ( -1.893 1.091 0.000) 2.185 4.179 ( -1.571 -0.935 0.000) 1.828 4.179 ( 1.571 0.935 0.000) 1.828 4.228 ( -0.944 -2.571 0.000) 2.739 4.228 ( 0.944 2.571 0.000) 2.739 4.276 ( -0.401 -0.719 0.000) 0.823 4.276 ( 0.401 0.719 0.000) 0.823 4.557 ( -6.905 -0.137 0.000) 6.907 4.557 ( 6.905 0.137 0.000) 6.907 4.785 ( -2.124 0.897 0.000) 2.306 4.785 ( 2.124 -0.897 0.000) 2.306 5.026 ( -0.204 0.056 0.000) 0.212 5.026 ( 0.204 -0.056 0.000) 0.212 5.033 ( -0.282 -0.169 0.000) 0.329 5.033 ( 0.282 0.169 0.000) 0.329 5.593 ( -7.708 0.346 0.000) 7.715 5.593 ( 7.708 -0.346 0.000) 7.715 5.963 ( -4.538 0.015 0.000) 4.538 5.963 ( 4.538 -0.015 0.000) 4.538 6.078 ( -0.437 0.062 0.000) 0.441 6.078 ( 0.437 -0.062 0.000) 0.441 ======================= Grid point 6 (4/24) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 12.249 12.712 0.000) 17.653 0.611 ( 17.489 8.260 0.000) 19.341 0.997 ( 16.839 19.368 0.000) 25.665 1.118 ( -11.874 0.087 0.000) 11.874 1.170 ( 3.675 -7.603 0.000) 8.444 1.207 ( -10.374 5.776 0.000) 11.874 1.335 ( 2.901 -11.462 0.000) 11.823 1.512 ( -3.183 -5.619 0.000) 6.458 1.535 ( -2.208 -2.822 0.000) 3.583 1.588 ( -4.742 -0.762 0.000) 4.802 1.626 ( -4.463 1.425 0.000) 4.685 1.629 ( -3.944 -3.702 0.000) 5.409 1.692 ( 3.058 -1.184 0.000) 3.279 1.720 ( -3.680 6.684 0.000) 7.630 1.777 ( -0.034 -9.097 0.000) 9.098 1.821 ( 5.511 -1.919 0.000) 5.836 1.887 ( -2.195 6.230 0.000) 6.606 1.936 ( 2.201 2.872 0.000) 3.619 1.945 ( 3.408 -7.147 0.000) 7.918 1.999 ( -0.821 -3.205 0.000) 3.309 2.056 ( -5.375 0.686 0.000) 5.419 2.144 ( 2.367 1.287 0.000) 2.694 2.208 ( -0.810 3.513 0.000) 3.605 2.245 ( 4.147 -3.725 0.000) 5.574 2.302 ( -6.114 5.384 0.000) 8.147 2.327 ( 5.383 5.020 0.000) 7.361 2.344 ( 4.118 4.421 0.000) 6.042 2.361 ( 6.658 1.564 0.000) 6.840 2.416 ( -2.929 -0.836 0.000) 3.045 2.480 ( 0.586 -3.551 0.000) 3.599 2.500 ( -1.167 1.633 0.000) 2.008 2.518 ( 0.837 2.039 0.000) 2.204 2.532 ( -1.004 -1.140 0.000) 1.519 2.577 ( -4.344 -4.782 0.000) 6.461 2.585 ( 0.589 -4.351 0.000) 4.391 2.622 ( -3.343 1.179 0.000) 3.544 2.653 ( -3.000 -0.322 0.000) 3.017 2.723 ( -3.591 -0.529 0.000) 3.630 2.788 ( 0.392 -0.865 0.000) 0.950 2.805 ( 2.193 -1.971 0.000) 2.948 2.816 ( -0.639 -2.122 0.000) 2.216 2.865 ( -3.871 -4.889 0.000) 6.236 2.889 ( 4.549 -0.480 0.000) 4.574 2.920 ( -2.039 1.437 0.000) 2.494 2.969 ( 0.834 -1.120 0.000) 1.396 2.973 ( 0.956 -0.984 0.000) 1.372 2.993 ( -6.571 1.380 0.000) 6.714 3.007 ( 3.123 3.229 0.000) 4.492 3.051 ( 0.702 -3.044 0.000) 3.124 3.062 ( -1.019 3.707 0.000) 3.845 3.142 ( -2.617 -3.575 0.000) 4.430 3.200 ( -1.776 -1.959 0.000) 2.644 3.231 ( 4.367 4.083 0.000) 5.978 3.339 ( 3.156 2.348 0.000) 3.934 3.353 ( 2.376 -0.986 0.000) 2.573 3.381 ( -4.901 -1.136 0.000) 5.031 3.391 ( 3.222 6.202 0.000) 6.989 3.526 ( 4.600 5.428 0.000) 7.115 3.562 ( 2.542 -1.639 0.000) 3.025 3.579 ( -0.181 0.769 0.000) 0.790 3.617 ( 0.937 -0.008 0.000) 0.937 3.639 ( 2.903 -3.395 0.000) 4.467 3.710 ( -1.894 3.908 0.000) 4.343 3.763 ( -3.714 -1.623 0.000) 4.053 3.811 ( -2.800 0.270 0.000) 2.813 3.830 ( 0.553 -2.032 0.000) 2.106 3.861 ( 0.559 -0.679 0.000) 0.880 3.910 ( -1.508 -1.574 0.000) 2.180 3.983 ( 0.487 1.221 0.000) 1.314 4.041 ( 1.713 -1.605 0.000) 2.348 4.151 ( -1.994 -1.317 0.000) 2.389 4.175 ( -0.176 -0.793 0.000) 0.813 4.212 ( -1.407 2.326 0.000) 2.718 4.258 ( -0.760 -0.306 0.000) 0.819 4.277 ( 1.586 1.340 0.000) 2.077 4.333 ( 3.252 2.327 0.000) 3.999 4.417 ( 1.530 1.096 0.000) 1.882 4.640 ( -4.245 -4.247 0.000) 6.005 4.786 ( 3.649 4.184 0.000) 5.552 4.916 ( 4.906 2.390 0.000) 5.457 5.024 ( 0.311 0.242 0.000) 0.394 5.029 ( 0.411 0.455 0.000) 0.613 5.030 ( 0.003 -0.265 0.000) 0.265 5.046 ( -0.621 0.403 0.000) 0.740 5.381 ( -1.037 -0.004 0.000) 1.037 5.670 ( -6.934 -7.184 0.000) 9.985 5.902 ( 2.643 2.672 0.000) 3.759 6.025 ( -1.444 -1.517 0.000) 2.095 6.088 ( 0.237 0.203 0.000) 0.312 6.088 ( 0.060 0.235 0.000) 0.243 ======================= Grid point 7 (5/24) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -1.344 8.568 0.000) 8.673 0.865 ( -13.833 8.356 0.000) 16.161 0.883 ( 2.981 8.664 0.000) 9.162 0.989 ( 14.188 6.156 0.000) 15.466 1.255 ( -1.303 -4.846 0.000) 5.018 1.352 ( -6.371 -10.168 0.000) 11.999 1.372 ( 1.015 -9.191 0.000) 9.247 1.420 ( -0.799 -4.408 0.000) 4.480 1.471 ( 14.205 4.725 0.000) 14.970 1.475 ( -6.457 -0.699 0.000) 6.495 1.604 ( 2.984 0.341 0.000) 3.004 1.639 ( -2.169 4.690 0.000) 5.168 1.641 ( 0.628 -1.943 0.000) 2.042 1.736 ( 2.535 0.126 0.000) 2.538 1.775 ( 1.607 -0.057 0.000) 1.608 1.796 ( -11.677 2.754 0.000) 11.997 1.889 ( -1.297 -1.952 0.000) 2.344 1.911 ( -0.796 -1.111 0.000) 1.367 1.950 ( -1.437 -0.421 0.000) 1.497 2.002 ( 2.630 -3.960 0.000) 4.754 2.068 ( 7.853 5.869 0.000) 9.803 2.141 ( -5.401 0.911 0.000) 5.477 2.170 ( -1.081 4.483 0.000) 4.612 2.270 ( 0.748 0.736 0.000) 1.049 2.322 ( 5.037 1.076 0.000) 5.150 2.374 ( -2.023 3.442 0.000) 3.992 2.378 ( 0.215 0.724 0.000) 0.756 2.406 ( -2.103 -6.625 0.000) 6.951 2.409 ( -0.948 0.186 0.000) 0.966 2.464 ( -4.721 0.924 0.000) 4.810 2.467 ( 4.726 -0.620 0.000) 4.766 2.505 ( -1.325 0.284 0.000) 1.355 2.525 ( 2.526 1.225 0.000) 2.807 2.563 ( -0.456 -0.021 0.000) 0.457 2.588 ( 4.261 -3.597 0.000) 5.576 2.652 ( -1.696 -0.626 0.000) 1.808 2.682 ( 6.619 -3.131 0.000) 7.322 2.707 ( -4.183 -4.194 0.000) 5.923 2.721 ( -6.918 -3.668 0.000) 7.830 2.722 ( 2.740 1.004 0.000) 2.919 2.808 ( -0.323 1.844 0.000) 1.872 2.819 ( -0.927 1.631 0.000) 1.876 2.896 ( -0.744 0.708 0.000) 1.027 2.927 ( 0.554 -2.397 0.000) 2.460 2.955 ( 0.236 1.055 0.000) 1.081 3.010 ( -2.482 -0.394 0.000) 2.513 3.011 ( 5.600 -2.301 0.000) 6.055 3.022 ( -1.779 -0.482 0.000) 1.843 3.064 ( -0.703 -0.552 0.000) 0.894 3.073 ( -1.750 -2.414 0.000) 2.982 3.108 ( 5.046 -1.226 0.000) 5.192 3.167 ( -2.981 -2.964 0.000) 4.204 3.285 ( -2.418 0.875 0.000) 2.572 3.306 ( 3.836 0.340 0.000) 3.851 3.356 ( -0.781 4.720 0.000) 4.784 3.384 ( -0.326 3.436 0.000) 3.451 3.479 ( 4.772 5.581 0.000) 7.343 3.516 ( -5.477 5.798 0.000) 7.975 3.591 ( 1.111 3.243 0.000) 3.428 3.597 ( 0.560 1.559 0.000) 1.656 3.642 ( -2.455 -1.275 0.000) 2.766 3.665 ( -3.370 -2.407 0.000) 4.142 3.705 ( 2.628 -0.662 0.000) 2.710 3.719 ( 2.224 -1.455 0.000) 2.657 3.782 ( 1.537 -1.421 0.000) 2.093 3.825 ( -0.742 -3.123 0.000) 3.210 3.876 ( -1.710 -0.807 0.000) 1.891 3.878 ( 1.118 -1.282 0.000) 1.701 4.003 ( 1.452 0.198 0.000) 1.466 4.028 ( -2.457 -0.530 0.000) 2.514 4.148 ( -1.461 -1.900 0.000) 2.397 4.154 ( 1.174 -2.782 0.000) 3.020 4.217 ( 2.035 2.078 0.000) 2.908 4.252 ( -0.442 -0.125 0.000) 0.460 4.317 ( 1.975 4.323 0.000) 4.752 4.328 ( -2.248 3.706 0.000) 4.335 4.520 ( -6.216 -2.984 0.000) 6.895 4.522 ( 6.094 -3.105 0.000) 6.839 4.881 ( 4.212 7.967 0.000) 9.012 4.900 ( -5.105 7.602 0.000) 9.157 5.027 ( -0.029 0.077 0.000) 0.083 5.029 ( -0.155 0.090 0.000) 0.179 5.033 ( 0.068 0.156 0.000) 0.170 5.039 ( 0.518 0.271 0.000) 0.584 5.484 ( 8.448 -7.653 0.000) 11.399 5.493 ( -8.108 -7.776 0.000) 11.235 5.972 ( 3.230 0.646 0.000) 3.294 5.972 ( -3.240 0.635 0.000) 3.302 6.088 ( 0.105 0.490 0.000) 0.501 6.089 ( -0.062 0.444 0.000) 0.448 ======================= Grid point 14 (6/24) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.087 ( -0.000 -0.000 0.000) 0.000 1.087 ( 0.000 -0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 -0.000 0.000) 0.000 1.749 ( 0.000 -0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( -0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 -0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 -0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.310 ( -0.000 0.000 0.000) 0.000 2.310 ( -0.000 0.000 0.000) 0.000 2.409 ( 0.000 -0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.920 ( -0.000 0.000 0.000) 0.000 2.920 ( -0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.073 ( -0.000 0.000 0.000) 0.000 3.073 ( -0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.585 ( -0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 -0.000 0.000) 0.000 3.612 ( 0.000 -0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( -0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.450 ( -0.000 -0.000 0.000) 0.000 4.450 ( -0.000 -0.000 0.000) 0.000 5.021 ( 0.000 -0.000 0.000) 0.000 5.021 ( 0.000 -0.000 0.000) 0.000 5.024 ( -0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 0.000 17.655) 17.655 0.372 ( 0.000 0.000 17.655) 17.655 0.595 ( 0.000 0.000 27.506) 27.506 1.349 ( 0.000 0.000 -1.000) 1.000 1.349 ( 0.000 0.000 -1.000) 1.000 1.435 ( -0.000 0.000 -0.503) 0.503 1.471 ( 0.000 0.000 -2.131) 2.131 1.510 ( 0.000 0.000 1.791) 1.791 1.570 ( -0.000 0.000 -2.757) 2.757 1.570 ( 0.000 0.000 -2.757) 2.757 1.586 ( 0.000 0.000 4.216) 4.216 1.622 ( 0.000 0.000 -0.938) 0.938 1.683 ( 0.000 0.000 3.004) 3.004 1.683 ( 0.000 0.000 3.004) 3.004 1.716 ( -0.000 0.000 -0.536) 0.536 1.893 ( 0.000 0.000 -4.802) 4.802 1.945 ( 0.000 0.000 -4.037) 4.037 1.945 ( 0.000 -0.000 -4.037) 4.037 2.024 ( 0.000 0.000 -1.271) 1.271 2.052 ( -0.000 0.000 -1.339) 1.339 2.079 ( 0.000 -0.000 2.944) 2.944 2.095 ( -0.000 -0.000 -1.847) 1.847 2.095 ( 0.000 0.000 -1.847) 1.847 2.127 ( -0.000 0.000 2.374) 2.374 2.127 ( 0.000 -0.000 2.374) 2.374 2.216 ( 0.000 -0.000 -0.351) 0.351 2.228 ( 0.000 0.000 -9.061) 9.061 2.316 ( 0.000 0.000 3.452) 3.452 2.363 ( 0.000 0.000 -8.344) 8.344 2.363 ( 0.000 0.000 -8.344) 8.344 2.504 ( 0.000 0.000 11.027) 11.027 2.568 ( 0.000 0.000 -1.483) 1.483 2.568 ( 0.000 0.000 -1.483) 1.483 2.644 ( 0.000 0.000 -2.673) 2.673 2.645 ( 0.000 0.000 -0.304) 0.304 2.645 ( 0.000 0.000 -0.304) 0.304 2.731 ( 0.000 -0.000 -1.214) 1.214 2.798 ( 0.000 -0.000 0.831) 0.831 2.840 ( 0.000 0.000 0.859) 0.859 2.840 ( 0.000 -0.000 0.859) 0.859 2.875 ( 0.000 0.000 -3.517) 3.517 2.883 ( 0.000 0.000 2.327) 2.327 2.883 ( 0.000 -0.000 2.327) 2.327 2.897 ( 0.000 0.000 -1.196) 1.196 2.945 ( 0.000 0.000 5.032) 5.032 2.969 ( 0.000 0.000 -3.287) 3.287 3.057 ( 0.000 -0.000 -1.963) 1.963 3.057 ( 0.000 0.000 -1.963) 1.963 3.080 ( 0.000 -0.000 -2.203) 2.203 3.130 ( -0.000 0.000 3.084) 3.084 3.130 ( 0.000 0.000 3.084) 3.084 3.146 ( 0.000 0.000 3.866) 3.866 3.174 ( 0.000 0.000 -0.568) 0.568 3.289 ( 0.000 -0.000 1.597) 1.597 3.306 ( 0.000 -0.000 2.903) 2.903 3.306 ( 0.000 0.000 2.903) 2.903 3.490 ( 0.000 0.000 2.211) 2.211 3.504 ( 0.000 0.000 0.619) 0.619 3.504 ( 0.000 0.000 0.619) 0.619 3.505 ( -0.000 0.000 -6.015) 6.015 3.594 ( 0.000 0.000 -0.250) 0.250 3.647 ( 0.000 0.000 1.040) 1.040 3.743 ( -0.000 0.000 5.136) 5.136 3.762 ( 0.000 0.000 1.314) 1.314 3.762 ( 0.000 -0.000 1.314) 1.314 3.857 ( 0.000 0.000 2.481) 2.481 3.857 ( 0.000 0.000 2.481) 2.481 3.948 ( 0.000 0.000 2.764) 2.764 4.013 ( -0.000 -0.000 1.153) 1.153 4.033 ( 0.000 0.000 6.160) 6.160 4.212 ( 0.000 0.000 -0.606) 0.606 4.212 ( -0.000 0.000 -0.606) 0.606 4.220 ( 0.000 0.000 -2.886) 2.886 4.237 ( 0.000 0.000 1.349) 1.349 4.274 ( 0.000 -0.000 0.666) 0.666 4.274 ( 0.000 0.000 0.666) 0.666 4.367 ( 0.000 0.000 0.413) 0.413 4.426 ( -0.000 0.000 0.654) 0.654 4.785 ( 0.000 0.000 5.070) 5.070 5.024 ( 0.000 0.000 1.100) 1.100 5.024 ( -0.000 0.000 1.100) 1.100 5.049 ( 0.000 0.000 1.570) 1.570 5.049 ( 0.000 0.000 1.570) 1.570 5.379 ( 0.000 0.000 -1.519) 1.519 5.379 ( 0.000 0.000 -1.519) 1.519 5.768 ( 0.000 0.000 -5.848) 5.848 5.768 ( -0.000 0.000 -5.848) 5.848 5.839 ( 0.000 0.000 -3.148) 3.148 5.997 ( 0.000 0.000 -6.351) 6.351 6.035 ( 0.000 0.000 -4.358) 4.358 ======================= Grid point 26 (8/24) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 11.710 -1.342 11.230) 16.280 0.567 ( 14.027 4.968 11.476) 18.792 0.921 ( 20.528 -1.985 14.476) 25.197 1.132 ( -10.491 0.653 1.968) 10.694 1.237 ( -13.891 -4.747 2.852) 14.955 1.381 ( 0.325 -6.033 -0.413) 6.056 1.400 ( -3.079 5.798 0.773) 6.610 1.465 ( -0.374 4.491 -3.021) 5.425 1.560 ( -2.158 0.019 -0.207) 2.168 1.591 ( -1.704 2.698 -2.252) 3.906 1.635 ( -0.517 -1.416 -0.458) 1.575 1.650 ( 0.749 2.843 -0.206) 2.948 1.674 ( -1.089 -2.672 0.261) 2.897 1.750 ( -3.326 -5.113 1.418) 6.262 1.760 ( 4.995 -1.655 -0.256) 5.269 1.852 ( 3.767 3.515 0.660) 5.194 1.881 ( -3.105 -2.227 -2.627) 4.636 1.940 ( -1.737 3.860 0.204) 4.238 1.955 ( -0.650 1.259 -1.108) 1.799 2.022 ( 3.545 1.576 -2.830) 4.801 2.097 ( 1.092 -0.806 -0.909) 1.634 2.128 ( -0.278 -1.646 1.699) 2.382 2.148 ( 2.332 2.391 -1.921) 3.853 2.154 ( -2.068 -0.968 -0.791) 2.416 2.210 ( 0.483 -2.912 -5.252) 6.025 2.222 ( 1.461 2.215 -2.847) 3.891 2.308 ( 6.083 -1.752 -2.827) 6.933 2.329 ( -1.758 -1.245 2.693) 3.448 2.370 ( -0.175 -1.751 -7.097) 7.312 2.425 ( 0.191 0.547 -2.934) 2.991 2.453 ( -0.061 1.362 0.571) 1.478 2.528 ( -0.243 2.030 1.784) 2.714 2.545 ( -1.390 0.647 -0.233) 1.550 2.593 ( 0.227 1.673 -0.927) 1.926 2.622 ( -2.033 -1.101 0.594) 2.387 2.677 ( -1.467 -4.203 -0.039) 4.451 2.714 ( 0.190 1.689 -0.789) 1.874 2.737 ( -3.921 -0.896 0.344) 4.037 2.784 ( -1.007 0.767 -0.316) 1.305 2.805 ( -3.896 -1.268 0.808) 4.176 2.856 ( -5.104 0.913 -0.208) 5.189 2.890 ( -0.906 -0.534 -0.944) 1.413 2.916 ( 2.193 4.638 -1.009) 5.228 2.931 ( -0.957 0.176 -0.075) 0.976 2.960 ( 0.709 2.820 3.348) 4.435 2.990 ( 0.690 -2.504 -2.177) 3.389 3.001 ( 4.390 -2.694 3.227) 6.078 3.035 ( -1.009 -3.090 2.095) 3.867 3.056 ( 1.172 0.328 -3.571) 3.773 3.080 ( 0.742 1.435 0.086) 1.618 3.174 ( 1.572 -0.326 1.653) 2.304 3.206 ( -1.527 -1.184 1.159) 2.254 3.221 ( 4.845 1.812 -0.144) 5.175 3.268 ( 0.483 -1.145 3.307) 3.533 3.331 ( 0.203 1.823 2.022) 2.730 3.399 ( 0.500 0.980 1.818) 2.125 3.420 ( -2.035 -2.333 0.176) 3.101 3.509 ( 1.982 -0.485 1.308) 2.424 3.529 ( -0.219 0.890 -0.598) 1.095 3.556 ( 2.001 -0.780 -1.001) 2.369 3.605 ( -0.047 0.619 1.123) 1.283 3.625 ( -0.109 2.652 0.696) 2.744 3.735 ( 1.256 -2.550 -1.370) 3.156 3.801 ( -3.302 -1.727 0.255) 3.735 3.821 ( 2.669 3.725 1.044) 4.700 3.839 ( -0.068 -2.005 0.686) 2.120 3.881 ( 1.105 -0.053 2.525) 2.757 3.968 ( -0.509 0.839 3.407) 3.545 4.025 ( 0.051 -0.642 3.588) 3.645 4.063 ( 1.980 0.293 3.299) 3.859 4.113 ( 3.633 0.272 -1.551) 3.959 4.199 ( -1.620 -0.443 0.972) 1.941 4.239 ( -2.066 -0.423 0.502) 2.167 4.249 ( 1.289 0.860 1.366) 2.066 4.282 ( 0.534 -0.933 0.766) 1.320 4.342 ( -0.850 0.618 3.317) 3.479 4.410 ( 3.240 -0.423 -0.638) 3.329 4.452 ( 3.425 0.414 -8.313) 9.000 4.801 ( 1.802 0.287 5.307) 5.612 5.004 ( -3.112 -0.365 2.710) 4.143 5.029 ( 0.420 0.019 1.119) 1.196 5.046 ( -0.231 0.118 1.525) 1.547 5.051 ( 0.299 -0.078 1.892) 1.917 5.140 ( -9.426 0.215 8.569) 12.740 5.428 ( 4.365 -0.172 -1.952) 4.785 5.702 ( -5.454 0.026 -4.959) 7.372 5.800 ( 2.715 -0.008 -6.510) 7.054 5.913 ( 0.676 0.006 -9.151) 9.175 6.003 ( 0.579 -0.049 -6.188) 6.215 6.032 ( -0.371 0.014 -4.889) 4.903 ======================= Grid point 27 (9/24) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -13.134 0.018 5.098) 14.089 0.805 ( 13.134 -0.018 5.098) 14.089 0.903 ( -15.322 -5.635 6.388) 17.530 0.903 ( 15.322 5.635 6.388) 17.530 1.360 ( 2.032 -2.142 2.500) 3.869 1.360 ( -2.032 2.142 2.500) 3.869 1.435 ( -0.941 -2.420 -2.241) 3.430 1.435 ( 0.941 2.420 -2.241) 3.430 1.496 ( -5.103 -2.935 -1.397) 6.050 1.496 ( 5.103 2.935 -1.397) 6.050 1.623 ( -0.264 -3.939 0.549) 3.986 1.623 ( 0.264 3.939 0.549) 3.986 1.688 ( -1.808 -4.151 2.460) 5.152 1.688 ( 1.808 4.151 2.460) 5.152 1.835 ( 0.080 -1.065 1.956) 2.229 1.835 ( -0.080 1.065 1.956) 2.229 1.905 ( -4.155 -3.603 -2.312) 5.966 1.905 ( 4.155 3.603 -2.312) 5.966 2.036 ( -3.042 -0.734 1.203) 3.352 2.036 ( 3.042 0.734 1.203) 3.352 2.085 ( -0.198 -6.214 -1.045) 6.304 2.085 ( 0.198 6.214 -1.045) 6.304 2.133 ( 1.189 -4.757 1.054) 5.015 2.133 ( -1.189 4.757 1.054) 5.015 2.210 ( -1.977 -4.862 -4.593) 6.975 2.210 ( 1.977 4.862 -4.593) 6.975 2.339 ( -2.213 -1.082 -4.035) 4.727 2.339 ( 2.213 1.082 -4.035) 4.727 2.425 ( 0.969 -1.545 -5.068) 5.386 2.425 ( -0.969 1.545 -5.068) 5.386 2.484 ( -1.116 -2.094 -0.443) 2.414 2.484 ( 1.116 2.094 -0.443) 2.414 2.585 ( -2.838 -3.656 0.736) 4.687 2.585 ( 2.838 3.656 0.736) 4.687 2.643 ( -4.156 -1.784 1.189) 4.676 2.643 ( 4.156 1.784 1.189) 4.676 2.701 ( -3.279 -3.435 0.300) 4.758 2.701 ( 3.279 3.435 0.300) 4.758 2.754 ( -2.913 -2.354 0.126) 3.748 2.754 ( 2.913 2.354 0.126) 3.748 2.795 ( -0.730 -2.664 0.782) 2.870 2.795 ( 0.730 2.664 0.782) 2.870 2.938 ( 0.778 -1.534 -1.385) 2.209 2.938 ( -0.778 1.534 -1.385) 2.209 3.007 ( -1.588 -5.839 -0.010) 6.051 3.007 ( 1.588 5.839 -0.010) 6.051 3.042 ( -0.211 -2.459 0.842) 2.607 3.042 ( 0.211 2.459 0.842) 2.607 3.112 ( -0.854 -1.489 0.232) 1.732 3.112 ( 0.854 1.489 0.232) 1.732 3.165 ( -1.755 -4.635 -0.239) 4.962 3.165 ( 1.755 4.635 -0.239) 4.962 3.293 ( -0.620 -1.421 2.628) 3.051 3.293 ( 0.620 1.421 2.628) 3.051 3.322 ( -0.162 -3.348 0.710) 3.426 3.322 ( 0.162 3.348 0.710) 3.426 3.457 ( -2.716 0.186 3.317) 4.291 3.457 ( 2.716 -0.186 3.317) 4.291 3.559 ( -1.590 -0.126 0.312) 1.625 3.559 ( 1.590 0.126 0.312) 1.625 3.663 ( -4.589 -1.159 -1.276) 4.902 3.663 ( 4.589 1.159 -1.276) 4.902 3.722 ( -3.192 -1.913 -1.176) 3.903 3.722 ( 3.192 1.913 -1.176) 3.903 3.840 ( 0.533 -1.753 1.631) 2.453 3.840 ( -0.533 1.753 1.631) 2.453 3.923 ( -1.540 -0.530 2.438) 2.932 3.923 ( 1.540 0.530 2.438) 2.932 4.064 ( 2.321 -1.490 3.556) 4.501 4.064 ( -2.321 1.490 3.556) 4.501 4.172 ( -1.850 -0.425 0.698) 2.022 4.172 ( 1.850 0.425 0.698) 2.022 4.255 ( -1.035 -3.587 2.449) 4.465 4.255 ( 1.035 3.587 2.449) 4.465 4.288 ( 1.030 -2.423 1.054) 2.836 4.288 ( -1.030 2.423 1.054) 2.836 4.476 ( -0.939 0.166 -5.202) 5.289 4.476 ( 0.939 -0.166 -5.202) 5.289 4.880 ( -4.852 -1.489 6.396) 8.165 4.880 ( 4.852 1.489 6.396) 8.165 5.039 ( -0.193 -0.155 1.304) 1.327 5.039 ( 0.193 0.155 1.304) 1.327 5.062 ( -0.667 -0.042 2.619) 2.703 5.062 ( 0.667 0.042 2.619) 2.703 5.558 ( -6.899 0.114 -3.246) 7.625 5.558 ( 6.899 -0.114 -3.246) 7.625 5.872 ( -3.344 0.001 -7.810) 8.496 5.872 ( 3.344 -0.001 -7.810) 8.496 6.019 ( -0.707 0.032 -5.684) 5.728 6.019 ( 0.707 -0.032 -5.684) 5.728 ======================= Grid point 31 (10/24) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 9.538 10.415 7.374) 15.932 0.708 ( 14.205 6.523 8.485) 17.786 1.101 ( 5.833 7.684 6.230) 11.484 1.153 ( -5.569 -1.056 3.520) 6.673 1.170 ( -1.907 -0.509 1.222) 2.322 1.235 ( -2.259 5.247 3.569) 6.737 1.377 ( 1.103 -9.404 2.979) 9.926 1.475 ( -2.206 -4.718 -2.665) 5.851 1.523 ( -2.484 1.062 -4.169) 4.968 1.549 ( -4.195 -2.822 -1.713) 5.339 1.610 ( -0.335 -4.790 1.058) 4.917 1.663 ( -5.530 -1.881 0.242) 5.847 1.677 ( 1.808 -1.347 0.890) 2.423 1.726 ( -2.868 5.456 0.164) 6.166 1.805 ( 0.622 -1.820 1.330) 2.339 1.823 ( 0.529 -0.629 -0.040) 0.823 1.884 ( 0.671 0.397 1.065) 1.320 1.919 ( 1.160 7.062 -0.335) 7.165 1.939 ( 2.306 -5.367 -1.146) 5.953 1.997 ( 4.108 -3.187 -1.554) 5.427 2.066 ( -3.614 -0.857 0.710) 3.782 2.125 ( 1.626 0.823 -0.813) 1.995 2.193 ( 1.472 3.101 -1.833) 3.891 2.235 ( 0.914 2.222 -3.715) 4.425 2.241 ( 2.528 1.570 -3.032) 4.249 2.285 ( 4.244 1.261 -5.675) 7.198 2.340 ( -0.491 3.175 -3.835) 5.003 2.361 ( -4.084 3.797 -0.353) 5.588 2.382 ( 0.355 3.804 -2.204) 4.410 2.434 ( 1.587 -1.396 -2.850) 3.549 2.444 ( -0.916 -4.350 0.010) 4.445 2.496 ( 2.836 -1.600 1.632) 3.642 2.549 ( -0.423 -1.807 -1.085) 2.150 2.561 ( -0.461 -2.638 0.913) 2.829 2.612 ( -2.941 0.567 1.146) 3.207 2.637 ( -1.655 0.810 -1.115) 2.154 2.674 ( -5.187 -3.845 1.344) 6.595 2.714 ( -4.203 -1.704 0.734) 4.594 2.748 ( -0.902 -2.054 -1.186) 2.538 2.825 ( 2.753 1.183 -0.676) 3.072 2.841 ( -3.873 -4.452 -0.447) 5.917 2.873 ( 2.427 0.258 2.453) 3.460 2.897 ( 1.030 -0.760 1.068) 1.667 2.914 ( -0.349 -1.619 -2.472) 2.976 2.950 ( -0.460 0.807 2.347) 2.524 2.959 ( 0.999 -1.878 -0.277) 2.145 3.017 ( 0.421 1.469 1.001) 1.827 3.022 ( -0.345 2.759 -0.097) 2.783 3.064 ( -1.025 3.169 1.504) 3.655 3.115 ( 0.980 -0.867 2.519) 2.839 3.186 ( -2.059 -0.041 1.326) 2.450 3.202 ( -0.716 -1.760 0.811) 2.066 3.223 ( 4.417 1.601 0.424) 4.717 3.314 ( -2.425 -0.488 -1.919) 3.131 3.322 ( -1.512 -2.742 -0.733) 3.216 3.360 ( 0.526 0.830 -0.628) 1.166 3.454 ( 2.718 3.680 3.254) 5.614 3.535 ( 2.647 3.477 1.468) 4.610 3.559 ( 2.269 0.928 -3.825) 4.544 3.576 ( 0.201 1.694 -0.193) 1.716 3.615 ( 1.887 -0.624 2.726) 3.374 3.656 ( 3.128 -2.136 1.077) 3.938 3.709 ( -1.404 2.233 0.977) 2.813 3.779 ( -2.681 -0.804 -2.388) 3.680 3.806 ( -3.614 0.065 2.868) 4.615 3.853 ( 1.174 -0.854 3.103) 3.426 3.892 ( 0.855 0.615 1.022) 1.467 3.956 ( 0.024 -2.332 4.011) 4.640 4.031 ( -1.686 1.073 3.411) 3.953 4.067 ( 1.437 -1.435 2.057) 2.891 4.150 ( 3.816 2.914 -0.405) 4.818 4.176 ( -2.462 -0.325 2.257) 3.356 4.198 ( -1.374 -0.424 0.379) 1.487 4.267 ( -0.972 0.156 0.766) 1.247 4.280 ( 2.374 0.397 0.059) 2.407 4.375 ( 0.613 -0.162 2.201) 2.291 4.418 ( 0.978 2.371 0.219) 2.575 4.501 ( 2.344 1.627 -7.283) 7.822 4.836 ( 3.636 2.992 4.934) 6.821 5.002 ( -0.573 0.336 2.546) 2.632 5.033 ( 0.234 0.141 1.037) 1.073 5.047 ( 0.064 -0.259 1.551) 1.574 5.053 ( 0.019 0.327 1.788) 1.818 5.133 ( -2.229 -2.845 7.464) 8.293 5.367 ( -0.667 -0.200 -1.287) 1.463 5.628 ( -6.174 -6.264 -3.866) 9.607 5.824 ( 2.111 2.119 -7.150) 7.750 5.916 ( -0.570 -0.586 -8.990) 9.027 6.017 ( 0.603 0.704 -6.336) 6.403 6.032 ( -0.037 -0.078 -5.256) 5.257 ======================= Grid point 32 (11/24) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 1.496 6.354 4.514) 7.937 0.904 ( -12.473 6.342 3.696) 14.472 0.924 ( 1.397 7.966 3.396) 8.771 1.045 ( 11.674 5.281 5.022) 13.761 1.256 ( 1.655 -6.710 -0.467) 6.926 1.330 ( -4.912 -6.047 0.606) 7.814 1.397 ( -3.549 -8.169 0.351) 8.914 1.423 ( -1.460 -1.454 0.569) 2.138 1.480 ( 6.497 1.625 -0.664) 6.730 1.494 ( 1.241 -4.681 -2.008) 5.242 1.581 ( 0.054 -2.523 3.591) 4.389 1.616 ( -2.366 5.865 -0.675) 6.360 1.671 ( 3.839 1.194 -0.914) 4.123 1.739 ( 1.957 0.547 1.902) 2.784 1.805 ( -2.257 -1.691 2.209) 3.582 1.824 ( -2.026 3.039 1.273) 3.868 1.873 ( 0.354 -0.336 0.439) 0.657 1.934 ( -5.461 -0.997 0.212) 5.555 1.952 ( -1.783 -0.616 -0.449) 1.940 2.012 ( 2.132 -3.447 1.656) 4.378 2.092 ( 5.527 4.812 1.399) 7.461 2.132 ( -3.922 3.507 0.050) 5.261 2.184 ( 0.522 4.092 -0.860) 4.214 2.241 ( 0.842 3.478 -3.728) 5.168 2.259 ( -2.043 3.968 -4.034) 6.016 2.314 ( -1.625 -0.559 -4.313) 4.643 2.336 ( 4.965 -3.780 -0.690) 6.279 2.357 ( -0.125 3.112 -2.376) 3.917 2.399 ( -0.195 -0.064 -4.785) 4.789 2.413 ( 0.838 -0.597 -4.302) 4.423 2.458 ( 1.213 1.792 -3.242) 3.898 2.492 ( -1.574 -3.635 1.027) 4.092 2.501 ( -1.048 0.178 0.013) 1.063 2.557 ( -0.507 -3.651 -0.543) 3.726 2.563 ( -0.138 -6.649 -2.067) 6.964 2.657 ( 2.712 -2.831 0.331) 3.935 2.675 ( -1.531 -3.754 0.287) 4.065 2.712 ( 2.344 2.150 0.558) 3.230 2.731 ( -0.092 -2.790 -1.765) 3.302 2.776 ( 1.731 -0.637 3.168) 3.666 2.786 ( -4.230 2.665 3.293) 5.986 2.880 ( -0.241 2.784 2.081) 3.484 2.897 ( -0.967 2.506 -1.051) 2.884 2.918 ( -0.860 0.239 1.237) 1.525 2.967 ( 0.984 -1.032 0.236) 1.446 2.990 ( -1.647 -0.045 -0.512) 1.725 3.012 ( 1.861 -0.638 0.811) 2.128 3.060 ( -0.734 -2.352 1.331) 2.801 3.097 ( 2.348 1.116 1.902) 3.221 3.115 ( -0.699 -3.318 3.466) 4.848 3.131 ( 1.626 -3.020 2.024) 3.983 3.176 ( -2.490 -1.357 0.196) 2.843 3.258 ( 2.532 1.137 -2.935) 4.040 3.281 ( -1.272 -0.187 -1.554) 2.017 3.304 ( -1.433 0.920 -1.707) 2.411 3.375 ( 1.136 2.207 -1.964) 3.165 3.528 ( -2.258 3.696 0.993) 4.444 3.539 ( 3.102 3.963 3.836) 6.328 3.584 ( 0.758 2.672 0.110) 2.780 3.596 ( -0.469 1.656 -0.095) 1.723 3.642 ( -1.950 -0.339 -0.198) 1.989 3.652 ( -3.593 -1.861 -0.690) 4.105 3.710 ( 2.113 1.021 0.317) 2.368 3.734 ( 2.004 -0.672 0.285) 2.132 3.789 ( 1.383 -2.161 1.137) 2.807 3.854 ( -0.925 0.036 3.079) 3.215 3.905 ( 1.393 -0.051 2.645) 2.990 3.934 ( -2.342 -0.330 3.399) 4.140 4.035 ( 1.293 -1.191 2.861) 3.358 4.080 ( -2.403 -1.682 4.583) 5.442 4.137 ( 1.637 -3.729 -0.141) 4.075 4.175 ( -0.807 -0.505 2.156) 2.357 4.206 ( 1.129 2.149 0.600) 2.500 4.264 ( 0.104 -0.210 0.656) 0.697 4.324 ( -0.456 3.626 0.229) 3.662 4.345 ( -0.256 2.499 0.808) 2.639 4.475 ( 1.802 -0.399 -2.600) 3.189 4.494 ( -1.626 -0.311 -2.228) 2.776 4.918 ( -1.107 5.434 4.130) 6.914 4.973 ( 1.485 5.529 4.446) 7.248 5.037 ( -0.249 0.069 1.133) 1.162 5.043 ( -0.025 0.035 1.303) 1.304 5.062 ( 1.077 0.310 2.609) 2.839 5.068 ( -1.355 0.161 2.807) 3.121 5.463 ( 4.116 -6.856 -1.981) 8.238 5.470 ( -3.969 -6.968 -2.072) 8.283 5.879 ( 0.577 0.526 -8.212) 8.249 5.880 ( -0.582 0.510 -8.171) 8.208 6.025 ( 0.103 0.319 -5.941) 5.950 6.029 ( -0.078 0.503 -5.700) 5.723 ======================= Grid point 39 (12/24) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 0.000 0.130) 0.130 1.067 ( 0.000 0.000 -1.484) 1.484 1.102 ( 0.000 -0.000 1.181) 1.181 1.102 ( 0.000 0.000 1.181) 1.181 1.154 ( 0.000 0.000 3.030) 3.030 1.189 ( -0.000 0.000 4.983) 4.983 1.260 ( 0.000 0.000 4.110) 4.110 1.260 ( 0.000 0.000 4.110) 4.110 1.480 ( 0.000 0.000 -2.158) 2.158 1.480 ( 0.000 0.000 -2.158) 2.158 1.542 ( 0.000 0.000 -0.947) 0.947 1.708 ( -0.000 0.000 -3.168) 3.168 1.708 ( 0.000 0.000 -3.168) 3.168 1.716 ( 0.000 0.000 4.649) 4.649 1.865 ( 0.000 0.000 1.995) 1.995 1.868 ( 0.000 -0.000 1.011) 1.011 1.921 ( -0.000 0.000 -0.932) 0.932 1.921 ( -0.000 0.000 -0.932) 0.932 1.935 ( 0.000 0.000 4.571) 4.571 1.955 ( 0.000 0.000 4.008) 4.008 2.203 ( 0.000 0.000 -3.881) 3.881 2.203 ( -0.000 0.000 -3.881) 3.881 2.232 ( 0.000 0.000 -0.811) 0.811 2.262 ( 0.000 0.000 2.709) 2.709 2.262 ( -0.000 0.000 2.709) 2.709 2.284 ( 0.000 0.000 -0.308) 0.308 2.300 ( 0.000 0.000 -1.371) 1.371 2.354 ( -0.000 0.000 1.195) 1.195 2.388 ( 0.000 -0.000 -5.004) 5.004 2.388 ( 0.000 0.000 -5.004) 5.004 2.445 ( 0.000 0.000 -0.118) 0.118 2.445 ( 0.000 0.000 -0.118) 0.118 2.519 ( -0.000 -0.000 -3.820) 3.820 2.519 ( -0.000 0.000 -3.820) 3.820 2.526 ( 0.000 0.000 -3.480) 3.480 2.540 ( 0.000 0.000 -5.652) 5.652 2.632 ( 0.000 0.000 -0.617) 0.617 2.683 ( 0.000 0.000 5.377) 5.377 2.747 ( 0.000 0.000 -2.561) 2.561 2.828 ( -0.000 0.000 4.620) 4.620 2.828 ( 0.000 0.000 4.620) 4.620 2.916 ( 0.000 0.000 1.819) 1.819 2.922 ( 0.000 -0.000 -1.582) 1.582 2.948 ( -0.000 0.000 2.882) 2.882 2.948 ( -0.000 0.000 2.882) 2.882 2.956 ( 0.000 -0.000 1.992) 1.992 3.036 ( -0.000 0.000 0.616) 0.616 3.036 ( 0.000 0.000 0.616) 0.616 3.057 ( 0.000 -0.000 -1.183) 1.183 3.091 ( -0.000 0.000 1.512) 1.512 3.117 ( 0.000 0.000 -1.423) 1.423 3.160 ( 0.000 0.000 4.293) 4.293 3.248 ( 0.000 0.000 -3.248) 3.248 3.248 ( 0.000 0.000 -3.248) 3.248 3.360 ( 0.000 0.000 -3.025) 3.025 3.409 ( 0.000 0.000 -2.753) 2.753 3.588 ( 0.000 -0.000 1.435) 1.435 3.588 ( 0.000 0.000 1.435) 1.435 3.593 ( -0.000 0.000 -0.242) 0.242 3.620 ( 0.000 -0.000 -1.002) 1.002 3.624 ( -0.000 -0.000 -1.402) 1.402 3.624 ( -0.000 0.000 -1.402) 1.402 3.732 ( 0.000 0.000 -2.050) 2.050 3.754 ( 0.000 0.000 4.705) 4.705 3.754 ( 0.000 0.000 4.705) 4.705 3.843 ( 0.000 0.000 2.746) 2.746 3.921 ( 0.000 0.000 4.776) 4.776 3.921 ( 0.000 0.000 4.776) 4.776 4.021 ( 0.000 0.000 0.585) 0.585 4.032 ( 0.000 0.000 3.511) 3.511 4.094 ( 0.000 0.000 -0.658) 0.658 4.174 ( 0.000 0.000 3.750) 3.750 4.233 ( 0.000 0.000 0.873) 0.873 4.266 ( 0.000 0.000 0.266) 0.266 4.389 ( 0.000 0.000 -1.531) 1.531 4.389 ( 0.000 0.000 -1.531) 1.531 4.454 ( 0.000 0.000 0.680) 0.680 4.468 ( 0.000 0.000 0.888) 0.888 5.032 ( 0.000 0.000 0.998) 0.998 5.032 ( 0.000 0.000 0.998) 0.998 5.041 ( 0.000 0.000 3.162) 3.162 5.056 ( 0.000 -0.000 1.699) 1.699 5.056 ( 0.000 0.000 1.699) 1.699 5.083 ( 0.000 0.000 4.283) 4.283 5.355 ( 0.000 0.000 -1.052) 1.052 5.355 ( 0.000 0.000 -1.052) 1.052 5.887 ( 0.000 0.000 -8.466) 8.466 5.887 ( 0.000 0.000 -8.466) 8.466 6.028 ( 0.000 0.000 -6.045) 6.045 6.034 ( 0.000 0.000 -5.691) 5.691 ======================= Grid point 50 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -0.000 0.000 15.334) 15.334 0.716 ( 0.000 0.000 15.334) 15.334 1.079 ( 0.000 0.000 16.712) 16.712 1.320 ( 0.000 -0.000 -1.724) 1.724 1.320 ( 0.000 -0.000 -1.724) 1.724 1.411 ( 0.000 0.000 -1.607) 1.607 1.473 ( 0.000 0.000 4.814) 4.814 1.516 ( -0.000 0.000 -1.503) 1.503 1.516 ( 0.000 -0.000 -1.503) 1.503 1.522 ( 0.000 0.000 -0.751) 0.751 1.633 ( -0.000 -0.000 0.826) 0.826 1.673 ( -0.000 0.000 3.158) 3.158 1.709 ( 0.000 0.000 1.031) 1.031 1.740 ( 0.000 0.000 -1.372) 1.372 1.740 ( 0.000 0.000 -1.372) 1.372 1.803 ( 0.000 0.000 -2.120) 2.120 1.854 ( 0.000 0.000 -1.817) 1.817 1.854 ( 0.000 0.000 -1.817) 1.817 1.971 ( 0.000 0.000 -4.927) 4.927 2.014 ( 0.000 0.000 -4.545) 4.545 2.014 ( 0.000 0.000 -4.545) 4.545 2.023 ( 0.000 0.000 -8.181) 8.181 2.053 ( -0.000 0.000 0.514) 0.514 2.146 ( 0.000 0.000 2.854) 2.854 2.157 ( 0.000 0.000 -3.222) 3.222 2.157 ( 0.000 0.000 -3.222) 3.222 2.227 ( 0.000 0.000 1.027) 1.027 2.264 ( -0.000 0.000 2.511) 2.511 2.264 ( 0.000 0.000 2.511) 2.511 2.382 ( 0.000 0.000 1.931) 1.931 2.528 ( 0.000 0.000 -2.847) 2.847 2.528 ( -0.000 0.000 -2.847) 2.847 2.590 ( 0.000 0.000 -1.873) 1.873 2.622 ( 0.000 0.000 -1.100) 1.100 2.640 ( 0.000 0.000 -0.408) 0.408 2.640 ( 0.000 0.000 -0.408) 0.408 2.755 ( 0.000 0.000 2.687) 2.687 2.775 ( 0.000 0.000 -4.346) 4.346 2.826 ( -0.000 0.000 0.543) 0.543 2.833 ( -0.000 0.000 -1.106) 1.106 2.833 ( 0.000 0.000 -1.106) 1.106 2.883 ( 0.000 0.000 -2.103) 2.103 2.883 ( 0.000 0.000 -2.103) 2.103 2.889 ( 0.000 0.000 -2.173) 2.173 2.904 ( 0.000 0.000 1.082) 1.082 3.029 ( 0.000 0.000 -2.457) 2.457 3.049 ( 0.000 -0.000 1.454) 1.454 3.049 ( 0.000 0.000 1.454) 1.454 3.103 ( 0.000 0.000 9.507) 9.507 3.116 ( 0.000 0.000 -3.171) 3.171 3.183 ( -0.000 0.000 1.349) 1.349 3.183 ( -0.000 0.000 1.349) 1.349 3.220 ( 0.000 0.000 2.472) 2.472 3.311 ( 0.000 0.000 0.667) 0.667 3.380 ( 0.000 -0.000 4.123) 4.123 3.380 ( -0.000 0.000 4.123) 4.123 3.435 ( 0.000 0.000 -1.590) 1.590 3.505 ( 0.000 0.000 -0.303) 0.303 3.526 ( 0.000 -0.000 1.193) 1.193 3.526 ( 0.000 0.000 1.193) 1.193 3.580 ( -0.000 -0.000 -1.504) 1.504 3.675 ( 0.000 0.000 1.568) 1.568 3.793 ( 0.000 0.000 1.388) 1.388 3.793 ( 0.000 -0.000 1.388) 1.388 3.870 ( 0.000 0.000 5.710) 5.710 3.909 ( 0.000 0.000 2.096) 2.096 3.909 ( 0.000 0.000 2.096) 2.096 3.954 ( -0.000 0.000 -2.640) 2.640 4.027 ( -0.000 0.000 -0.078) 0.078 4.131 ( 0.000 -0.000 -4.598) 4.598 4.190 ( 0.000 -0.000 8.422) 8.422 4.208 ( 0.000 0.000 0.398) 0.398 4.208 ( 0.000 0.000 0.398) 0.398 4.283 ( -0.000 0.000 3.760) 3.760 4.292 ( 0.000 0.000 1.071) 1.071 4.292 ( 0.000 0.000 1.071) 1.071 4.410 ( -0.000 0.000 3.023) 3.023 4.491 ( 0.000 0.000 4.840) 4.840 4.928 ( 0.000 0.000 9.279) 9.279 5.061 ( 0.000 0.000 2.434) 2.434 5.061 ( -0.000 0.000 2.434) 2.434 5.090 ( 0.000 0.000 2.355) 2.355 5.090 ( 0.000 0.000 2.355) 2.355 5.341 ( 0.000 -0.000 -1.889) 1.889 5.341 ( 0.000 0.000 -1.889) 1.889 5.609 ( 0.000 -0.000 -9.034) 9.034 5.609 ( 0.000 0.000 -9.034) 9.034 5.763 ( 0.000 0.000 -3.640) 3.640 5.805 ( 0.000 0.000 -12.068) 12.068 5.913 ( 0.000 0.000 -7.012) 7.012 ======================= Grid point 51 (14/24) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 5.805 -1.958 13.268) 14.614 0.824 ( 8.750 3.367 12.306) 15.471 1.138 ( -4.637 -0.238 4.818) 6.691 1.236 ( -1.925 -0.947 4.646) 5.117 1.312 ( -0.038 -0.906 4.742) 4.828 1.359 ( 0.818 1.530 -1.799) 2.499 1.387 ( -3.618 -2.008 0.098) 4.139 1.419 ( -3.736 -0.288 -1.420) 4.007 1.554 ( -4.453 -5.352 -1.040) 7.039 1.577 ( -0.283 9.322 0.360) 9.333 1.619 ( 1.038 -0.130 -3.046) 3.221 1.630 ( -4.140 -0.678 1.875) 4.595 1.677 ( 3.153 -1.822 2.627) 4.491 1.779 ( 6.302 -0.987 2.318) 6.787 1.802 ( -1.427 -2.728 0.964) 3.227 1.836 ( 0.257 1.752 -1.601) 2.388 1.860 ( -2.266 1.677 -2.337) 3.662 1.892 ( -1.450 -0.381 -4.376) 4.625 1.935 ( 1.561 5.130 -0.184) 5.365 1.956 ( 5.129 -1.607 -3.516) 6.423 1.997 ( 1.122 -1.078 -7.842) 7.995 2.065 ( 0.860 -3.432 -4.476) 5.705 2.108 ( 0.874 5.572 -1.474) 5.830 2.115 ( -0.995 0.660 -0.872) 1.479 2.184 ( 2.670 -2.451 -3.354) 4.938 2.206 ( -0.596 1.567 0.934) 1.919 2.250 ( 2.192 -2.424 3.338) 4.672 2.287 ( 2.689 -1.013 -1.150) 3.095 2.305 ( 2.140 -3.390 -2.315) 4.629 2.428 ( 0.673 -0.703 1.313) 1.634 2.482 ( -3.199 3.971 -0.463) 5.120 2.524 ( 0.171 1.877 -1.161) 2.214 2.579 ( -0.067 0.651 -0.086) 0.660 2.596 ( -4.256 -2.737 0.598) 5.096 2.636 ( 0.589 1.266 -0.357) 1.441 2.664 ( -2.365 -3.338 -0.007) 4.091 2.684 ( 1.049 3.274 0.523) 3.478 2.743 ( -2.287 1.303 -1.186) 2.887 2.773 ( -1.899 -2.105 -0.505) 2.879 2.820 ( -2.377 -2.179 0.673) 3.294 2.828 ( -3.376 -0.541 -1.468) 3.721 2.834 ( -3.255 1.508 -4.051) 5.411 2.893 ( 1.749 4.318 -0.719) 4.714 2.932 ( 0.110 0.085 0.220) 0.260 2.946 ( 3.112 -1.843 -1.107) 3.783 3.008 ( 1.624 0.034 -0.560) 1.718 3.030 ( 0.486 1.516 1.904) 2.482 3.062 ( -0.150 -1.896 0.436) 1.951 3.081 ( 1.349 -1.277 0.730) 1.996 3.113 ( 0.926 -0.954 5.549) 5.706 3.174 ( -0.930 0.054 -0.372) 1.003 3.210 ( 1.214 1.173 -0.663) 1.813 3.228 ( -1.518 -0.906 0.049) 1.768 3.327 ( -0.118 -1.373 0.442) 1.448 3.346 ( -2.540 1.614 1.359) 3.302 3.431 ( -1.278 2.316 0.183) 2.652 3.443 ( 3.742 -0.982 1.890) 4.305 3.481 ( 0.670 0.297 -1.824) 1.966 3.549 ( 2.449 -1.202 2.341) 3.594 3.570 ( 1.188 -0.401 0.056) 1.255 3.600 ( 2.797 0.678 -0.307) 2.894 3.666 ( -0.887 0.300 2.414) 2.589 3.749 ( -3.735 1.786 1.446) 4.385 3.810 ( -1.347 -3.771 0.552) 4.042 3.842 ( -2.195 0.512 1.882) 2.937 3.890 ( 0.949 0.477 2.994) 3.177 3.943 ( 2.567 -0.059 2.779) 3.784 4.017 ( 2.667 0.570 0.328) 2.747 4.037 ( -1.076 0.011 -0.161) 1.088 4.119 ( 4.787 -0.661 -0.252) 4.839 4.174 ( 0.293 1.505 5.282) 5.500 4.222 ( -0.284 1.482 2.148) 2.625 4.246 ( -0.939 1.214 0.424) 1.593 4.287 ( 2.609 -3.902 1.292) 4.868 4.315 ( 2.000 -0.998 2.188) 3.128 4.342 ( 2.498 0.897 -0.528) 2.706 4.415 ( 0.197 0.512 2.087) 2.158 4.446 ( -3.836 0.020 4.749) 6.105 4.946 ( 1.802 0.402 8.927) 9.116 5.055 ( -0.727 -0.135 2.907) 3.000 5.066 ( 0.420 -0.151 2.410) 2.451 5.087 ( -0.310 0.129 2.325) 2.349 5.097 ( 0.653 -0.206 2.506) 2.598 5.247 ( -6.791 -0.166 2.584) 7.268 5.377 ( 3.189 0.287 -2.715) 4.198 5.567 ( -3.554 -0.114 -7.722) 8.501 5.629 ( 1.997 0.013 -9.196) 9.410 5.749 ( -1.657 0.070 -6.422) 6.633 5.818 ( 1.175 -0.093 -11.541) 11.601 5.894 ( -1.574 0.027 -7.976) 8.130 ======================= Grid point 52 (15/24) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -9.178 0.638 8.447) 12.489 0.952 ( 9.178 -0.638 8.447) 12.489 1.050 ( -10.257 -5.234 6.900) 13.424 1.050 ( 10.257 5.234 6.900) 13.424 1.352 ( -0.080 -3.752 -2.474) 4.495 1.352 ( 0.080 3.752 -2.474) 4.495 1.415 ( -5.442 -1.660 -1.066) 5.788 1.415 ( 5.442 1.660 -1.066) 5.788 1.486 ( -2.962 -5.451 1.865) 6.478 1.486 ( 2.962 5.451 1.865) 6.478 1.630 ( -3.179 -6.386 -0.672) 7.165 1.630 ( 3.179 6.386 -0.672) 7.165 1.747 ( -1.874 -1.143 2.927) 3.659 1.747 ( 1.874 1.143 2.927) 3.659 1.810 ( -0.310 -3.739 -3.311) 5.004 1.810 ( 0.310 3.739 -3.311) 5.004 1.898 ( -1.063 -2.151 -0.791) 2.526 1.898 ( 1.063 2.151 -0.791) 2.526 1.993 ( -0.912 -2.585 -3.563) 4.495 1.993 ( 0.912 2.585 -3.563) 4.495 2.055 ( 2.553 -2.321 -4.551) 5.712 2.055 ( -2.553 2.321 -4.551) 5.712 2.127 ( -0.105 -2.936 0.968) 3.093 2.127 ( 0.105 2.936 0.968) 3.093 2.188 ( -5.260 -1.823 1.776) 5.843 2.188 ( 5.260 1.823 1.776) 5.843 2.281 ( -2.406 0.868 -1.116) 2.790 2.281 ( 2.406 -0.868 -1.116) 2.790 2.347 ( 1.706 -1.873 -0.626) 2.610 2.347 ( -1.706 1.873 -0.626) 2.610 2.495 ( 3.771 -3.667 1.583) 5.493 2.495 ( -3.771 3.667 1.583) 5.493 2.580 ( -1.219 -1.437 -1.481) 2.397 2.580 ( 1.219 1.437 -1.481) 2.397 2.656 ( -3.804 0.755 -0.511) 3.912 2.656 ( 3.804 -0.755 -0.511) 3.912 2.694 ( 1.087 -4.205 -0.307) 4.354 2.694 ( -1.087 4.205 -0.307) 4.354 2.755 ( 0.958 -2.015 -0.749) 2.353 2.755 ( -0.958 2.015 -0.749) 2.353 2.793 ( -1.094 -3.651 -0.034) 3.811 2.793 ( 1.094 3.651 -0.034) 3.811 2.904 ( -0.368 -1.842 -1.554) 2.438 2.904 ( 0.368 1.842 -1.554) 2.438 3.022 ( -2.533 -2.616 1.396) 3.900 3.022 ( 2.533 2.616 1.396) 3.900 3.080 ( 0.818 -2.068 0.930) 2.410 3.080 ( -0.818 2.068 0.930) 2.410 3.120 ( 0.655 -1.896 1.136) 2.305 3.120 ( -0.655 1.896 1.136) 2.305 3.167 ( -2.857 -1.777 0.247) 3.374 3.167 ( 2.857 1.777 0.247) 3.374 3.245 ( -2.021 -1.617 -3.394) 4.268 3.245 ( 2.021 1.617 -3.394) 4.268 3.375 ( 2.489 -3.293 0.919) 4.229 3.375 ( -2.489 3.293 0.919) 4.229 3.517 ( -2.023 -3.159 1.302) 3.971 3.517 ( 2.023 3.159 1.302) 3.971 3.556 ( -2.849 -0.093 -1.729) 3.334 3.556 ( 2.849 0.093 -1.729) 3.334 3.663 ( -3.363 -2.517 2.223) 4.753 3.663 ( 3.363 2.517 2.223) 4.753 3.720 ( -4.281 -1.012 2.320) 4.973 3.720 ( 4.281 1.012 2.320) 4.973 3.868 ( -1.155 -1.841 0.829) 2.326 3.868 ( 1.155 1.841 0.829) 2.326 3.991 ( -1.254 -0.966 3.493) 3.835 3.991 ( 1.254 0.966 3.493) 3.835 4.111 ( -3.005 -0.931 1.181) 3.361 4.111 ( 3.005 0.931 1.181) 3.361 4.225 ( 0.674 -1.246 3.278) 3.571 4.225 ( -0.674 1.246 3.278) 3.571 4.287 ( -4.799 -1.415 0.081) 5.004 4.287 ( 4.799 1.415 0.081) 5.004 4.344 ( -0.793 -4.390 2.187) 4.968 4.344 ( 0.793 4.390 2.187) 4.968 4.405 ( 0.107 -2.455 0.844) 2.598 4.405 ( -0.107 2.455 0.844) 2.598 5.010 ( -3.350 -1.217 6.369) 7.298 5.010 ( 3.350 1.217 6.369) 7.298 5.077 ( -0.267 -0.235 2.305) 2.332 5.077 ( 0.267 0.235 2.305) 2.332 5.129 ( -2.678 0.163 3.619) 4.505 5.129 ( 2.678 -0.163 3.619) 4.505 5.470 ( -4.786 -0.311 -5.013) 6.938 5.470 ( 4.786 0.311 -5.013) 6.938 5.691 ( -3.212 0.087 -8.703) 9.278 5.691 ( 3.212 -0.087 -8.703) 9.278 5.854 ( -1.828 0.058 -9.968) 10.134 5.854 ( 1.828 -0.058 -9.968) 10.134 ======================= Grid point 56 (16/24) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 4.939 6.062 10.832) 13.359 0.909 ( 8.247 4.063 9.667) 13.341 1.181 ( 1.498 -3.926 3.458) 5.442 1.200 ( -6.768 1.286 2.969) 7.502 1.231 ( -5.574 -2.647 1.794) 6.426 1.363 ( 3.682 4.015 4.090) 6.813 1.394 ( -0.504 -6.131 -2.694) 6.715 1.422 ( -1.278 -0.004 -1.361) 1.867 1.469 ( -1.071 -1.772 0.659) 2.173 1.506 ( -4.597 -0.651 -1.601) 4.912 1.599 ( -1.869 -3.354 -0.881) 3.939 1.683 ( 0.104 -0.968 -0.370) 1.042 1.722 ( -1.082 2.187 0.518) 2.494 1.743 ( -0.736 -1.686 3.802) 4.224 1.796 ( -1.307 0.242 -0.711) 1.507 1.846 ( 3.291 1.994 1.576) 4.158 1.883 ( -3.148 -1.975 -3.075) 4.823 1.919 ( 1.578 1.462 -0.364) 2.182 1.935 ( 5.019 0.762 0.929) 5.161 1.953 ( 3.556 2.190 -0.188) 4.181 2.025 ( 1.687 1.883 -6.687) 7.149 2.088 ( 4.846 5.059 -4.982) 8.596 2.111 ( 0.505 -2.527 -4.511) 5.195 2.151 ( 0.112 0.272 -0.102) 0.311 2.174 ( 3.205 -1.271 -1.293) 3.682 2.214 ( -3.514 4.567 -2.089) 6.129 2.276 ( 1.714 2.169 -2.650) 3.830 2.299 ( -0.474 2.225 0.727) 2.388 2.330 ( 0.334 3.193 -1.649) 3.609 2.442 ( -3.474 1.787 -0.380) 3.925 2.479 ( 1.089 -5.567 0.775) 5.725 2.504 ( -1.360 -4.249 -2.834) 5.286 2.544 ( 0.412 -1.655 1.637) 2.364 2.577 ( -0.935 -2.748 0.009) 2.903 2.619 ( -4.800 -0.351 -1.259) 4.975 2.649 ( 2.340 -2.721 2.563) 4.410 2.683 ( -4.830 -1.784 0.590) 5.183 2.723 ( -0.806 -0.613 -0.474) 1.118 2.748 ( -1.075 1.802 0.676) 2.205 2.803 ( 2.148 1.292 -0.569) 2.570 2.817 ( -1.928 -2.422 -0.697) 3.173 2.871 ( 2.251 1.003 -1.773) 3.036 2.902 ( 3.362 -0.164 -0.214) 3.372 2.943 ( -0.977 1.591 2.017) 2.749 2.959 ( 1.301 -1.739 0.845) 2.331 2.988 ( -0.212 -0.631 0.117) 0.676 3.007 ( 1.245 1.416 0.453) 1.939 3.047 ( -2.476 0.654 1.926) 3.204 3.091 ( -0.109 4.122 1.314) 4.328 3.146 ( 0.369 0.673 0.268) 0.813 3.163 ( 0.050 -1.127 -1.781) 2.108 3.207 ( 0.405 0.462 0.025) 0.615 3.230 ( -1.193 -1.077 -1.604) 2.271 3.310 ( -5.144 -4.655 1.510) 7.100 3.342 ( -0.097 -4.387 0.633) 4.433 3.354 ( -0.364 1.695 1.490) 2.286 3.489 ( 1.367 0.765 -1.827) 2.406 3.509 ( 3.782 2.483 0.738) 4.584 3.551 ( 1.038 2.417 -2.088) 3.359 3.581 ( 0.480 2.084 1.147) 2.427 3.649 ( 2.421 0.287 1.228) 2.730 3.670 ( 0.845 -0.305 1.217) 1.513 3.712 ( -2.253 -3.335 -0.641) 4.075 3.785 ( -3.893 0.675 1.622) 4.271 3.861 ( -2.261 -0.109 2.496) 3.369 3.888 ( 1.204 -1.094 0.378) 1.670 3.951 ( 2.147 2.129 4.821) 5.691 4.021 ( -0.354 -1.025 1.175) 1.599 4.081 ( 3.165 3.289 1.963) 4.969 4.113 ( 1.874 0.298 2.078) 2.814 4.197 ( 1.540 1.098 0.673) 2.008 4.207 ( 0.605 -0.179 4.617) 4.659 4.247 ( 0.851 -1.163 -0.390) 1.493 4.283 ( -1.935 2.180 3.368) 4.454 4.297 ( -0.667 0.220 2.282) 2.388 4.410 ( -0.689 -1.636 1.391) 2.255 4.422 ( 2.345 2.801 -0.318) 3.667 4.444 ( 1.067 0.808 2.273) 2.638 4.976 ( 3.308 2.097 8.610) 9.459 5.054 ( -0.284 0.535 3.008) 3.069 5.068 ( 0.171 0.217 2.284) 2.301 5.089 ( 0.290 -0.402 2.508) 2.556 5.096 ( -0.340 0.656 2.328) 2.442 5.249 ( -2.879 -2.133 3.697) 5.148 5.335 ( 0.351 -0.739 -1.470) 1.682 5.526 ( -4.056 -3.787 -5.554) 7.851 5.636 ( 1.164 1.193 -10.202) 10.337 5.725 ( -1.671 -1.798 -8.609) 8.952 5.835 ( 0.859 1.032 -11.038) 11.119 5.882 ( -0.909 -0.993 -8.832) 8.934 ======================= Grid point 57 (17/24) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 2.906 2.665 6.710) 7.783 1.004 ( -1.351 3.503 6.429) 7.445 1.016 ( -4.894 4.645 5.989) 9.022 1.159 ( 4.508 3.370 4.647) 7.299 1.240 ( 0.635 -5.955 -0.301) 5.997 1.357 ( -2.571 -3.332 -0.005) 4.209 1.389 ( -1.023 -0.836 -1.128) 1.737 1.415 ( 0.720 -2.434 -1.478) 2.937 1.449 ( -0.095 -3.009 -1.070) 3.195 1.458 ( 0.597 -3.045 0.955) 3.247 1.597 ( -1.581 -1.082 0.167) 1.923 1.666 ( 4.328 -0.618 0.216) 4.377 1.692 ( -0.952 0.053 2.827) 2.984 1.760 ( 1.900 2.390 -0.695) 3.131 1.801 ( -2.990 -1.210 -1.343) 3.494 1.836 ( 4.137 1.334 -0.532) 4.379 1.897 ( -4.151 0.780 -0.799) 4.299 1.920 ( -1.619 0.622 1.062) 2.033 1.956 ( -0.701 2.676 1.103) 2.978 2.028 ( 1.490 -1.790 -2.489) 3.409 2.066 ( 0.038 3.809 -5.063) 6.336 2.079 ( -0.677 1.400 -2.668) 3.088 2.156 ( -0.429 3.122 -6.168) 6.926 2.197 ( -1.162 3.830 0.441) 4.027 2.209 ( 2.220 -0.474 -0.996) 2.478 2.230 ( -2.039 2.503 2.480) 4.071 2.295 ( 4.037 0.587 -3.452) 5.344 2.315 ( -1.702 -0.032 -0.535) 1.784 2.347 ( 1.294 4.690 -1.981) 5.253 2.378 ( 6.243 -3.085 -0.091) 6.964 2.398 ( -5.755 1.099 1.381) 6.019 2.484 ( -0.201 -5.862 -2.268) 6.289 2.507 ( -2.098 -3.123 0.389) 3.782 2.547 ( 0.501 -5.606 1.239) 5.764 2.560 ( 0.951 -3.741 0.125) 3.862 2.651 ( -0.650 -3.243 -1.550) 3.653 2.683 ( -2.799 0.020 1.207) 3.049 2.718 ( 1.880 -2.378 0.932) 3.171 2.746 ( 1.886 4.018 0.988) 4.547 2.804 ( -0.012 4.108 -0.012) 4.108 2.835 ( -0.441 3.274 1.178) 3.508 2.878 ( -0.202 2.324 -0.476) 2.381 2.902 ( -1.247 3.246 -0.364) 3.496 2.946 ( -1.311 2.663 1.068) 3.154 2.980 ( -2.322 -1.350 1.414) 3.035 3.013 ( 2.680 -1.970 2.222) 4.000 3.046 ( 1.995 -2.040 2.080) 3.531 3.067 ( -3.860 -1.424 -1.185) 4.282 3.085 ( 4.392 -1.646 -1.014) 4.799 3.137 ( 2.286 0.491 0.099) 2.341 3.169 ( 0.518 -1.548 -4.721) 4.995 3.177 ( -2.627 0.618 1.494) 3.085 3.209 ( 0.523 -2.246 -2.187) 3.178 3.250 ( -0.689 -6.869 3.444) 7.715 3.304 ( -0.886 3.475 -1.506) 3.889 3.371 ( 0.352 -0.452 2.529) 2.593 3.520 ( -1.051 1.573 -1.652) 2.512 3.551 ( 1.929 0.663 -1.733) 2.677 3.583 ( -1.656 1.525 -1.534) 2.724 3.603 ( 1.687 2.908 0.015) 3.362 3.640 ( -3.862 0.969 -0.400) 4.001 3.674 ( 0.741 -1.788 2.213) 2.940 3.690 ( 0.446 -1.413 -1.272) 1.953 3.737 ( 2.277 -0.540 0.714) 2.447 3.837 ( 0.192 -0.112 2.418) 2.429 3.891 ( -0.522 -1.095 1.060) 1.611 3.998 ( 1.491 2.246 5.496) 6.121 4.007 ( -1.018 1.310 4.505) 4.800 4.115 ( -0.204 1.102 3.048) 3.248 4.142 ( -3.268 -0.503 3.001) 4.466 4.188 ( 0.573 -3.079 1.591) 3.512 4.237 ( 1.292 0.104 2.311) 2.649 4.240 ( 1.749 0.773 3.836) 4.286 4.291 ( 0.458 -0.191 2.103) 2.161 4.323 ( -2.705 1.380 -0.422) 3.066 4.354 ( 1.521 -0.688 1.425) 2.195 4.455 ( -0.476 2.597 -1.325) 2.954 4.460 ( 0.323 1.866 1.159) 2.220 5.027 ( -1.741 2.920 5.879) 6.791 5.058 ( 1.547 2.060 3.873) 4.651 5.073 ( -0.312 0.491 2.396) 2.466 5.082 ( -0.159 0.171 2.429) 2.440 5.126 ( 1.787 0.441 4.079) 4.475 5.150 ( -0.947 1.495 4.592) 4.921 5.410 ( -4.287 -4.551 -2.738) 6.825 5.419 ( 4.050 -4.684 -2.556) 6.699 5.678 ( 1.914 -0.578 -10.283) 10.476 5.680 ( -1.949 -0.652 -10.137) 10.343 5.852 ( 0.283 -0.013 -10.426) 10.429 5.862 ( -0.245 0.323 -10.168) 10.176 ======================= Grid point 64 (18/24) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 0.000 2.060) 2.060 1.073 ( 0.000 0.000 7.074) 7.074 1.126 ( 0.000 -0.000 1.135) 1.135 1.126 ( 0.000 0.000 1.135) 1.135 1.190 ( 0.000 0.000 0.390) 0.390 1.287 ( 0.000 0.000 4.523) 4.523 1.353 ( 0.000 0.000 2.765) 2.765 1.353 ( 0.000 0.000 2.765) 2.765 1.424 ( 0.000 0.000 -1.525) 1.525 1.424 ( 0.000 0.000 -1.525) 1.525 1.573 ( 0.000 0.000 3.592) 3.592 1.659 ( 0.000 -0.000 -1.137) 1.137 1.659 ( 0.000 0.000 -1.137) 1.137 1.763 ( 0.000 0.000 -0.331) 0.331 1.875 ( 0.000 -0.000 -3.774) 3.774 1.875 ( 0.000 -0.000 -3.774) 3.774 1.896 ( -0.000 0.000 1.115) 1.115 1.930 ( 0.000 0.000 4.088) 4.088 2.000 ( 0.000 0.000 -0.722) 0.722 2.033 ( 0.000 0.000 3.582) 3.582 2.097 ( 0.000 0.000 -4.350) 4.350 2.097 ( 0.000 0.000 -4.350) 4.350 2.177 ( 0.000 0.000 -7.626) 7.626 2.262 ( 0.000 0.000 1.708) 1.708 2.268 ( 0.000 -0.000 -2.546) 2.546 2.268 ( -0.000 -0.000 -2.546) 2.546 2.270 ( -0.000 0.000 -1.206) 1.206 2.290 ( 0.000 0.000 -5.608) 5.608 2.343 ( 0.000 0.000 0.680) 0.680 2.343 ( 0.000 0.000 0.680) 0.680 2.422 ( 0.000 0.000 -3.334) 3.334 2.422 ( 0.000 0.000 -3.334) 3.334 2.486 ( 0.000 0.000 0.663) 0.663 2.520 ( -0.000 -0.000 2.615) 2.615 2.522 ( 0.000 -0.000 4.422) 4.422 2.522 ( 0.000 0.000 4.422) 4.422 2.639 ( 0.000 0.000 1.048) 1.048 2.720 ( 0.000 0.000 1.334) 1.334 2.814 ( 0.000 0.000 3.255) 3.255 2.875 ( 0.000 0.000 1.073) 1.073 2.875 ( 0.000 0.000 1.073) 1.073 2.913 ( 0.000 0.000 2.098) 2.098 2.929 ( 0.000 0.000 0.440) 0.440 2.985 ( 0.000 0.000 -0.522) 0.522 3.001 ( -0.000 -0.000 0.947) 0.947 3.001 ( 0.000 0.000 0.947) 0.947 3.026 ( 0.000 0.000 -5.280) 5.280 3.053 ( 0.000 0.000 0.613) 0.613 3.059 ( -0.000 -0.000 1.641) 1.641 3.059 ( -0.000 0.000 1.641) 1.641 3.135 ( 0.000 -0.000 2.889) 2.889 3.163 ( 0.000 0.000 -4.231) 4.231 3.163 ( 0.000 0.000 -4.231) 4.231 3.218 ( 0.000 0.000 1.970) 1.970 3.347 ( 0.000 0.000 -2.643) 2.643 3.384 ( 0.000 0.000 3.297) 3.297 3.572 ( 0.000 0.000 -2.063) 2.063 3.575 ( 0.000 0.000 -2.953) 2.953 3.588 ( -0.000 -0.000 -0.974) 0.974 3.588 ( 0.000 0.000 -0.974) 0.974 3.649 ( 0.000 0.000 2.624) 2.624 3.649 ( 0.000 0.000 2.624) 2.624 3.669 ( 0.000 -0.000 -3.508) 3.508 3.757 ( 0.000 0.000 -8.774) 8.774 3.845 ( 0.000 0.000 3.526) 3.526 3.845 ( 0.000 0.000 3.526) 3.526 4.045 ( 0.000 0.000 6.963) 6.963 4.045 ( 0.000 0.000 6.963) 6.963 4.109 ( 0.000 0.000 5.245) 5.245 4.126 ( 0.000 0.000 4.347) 4.347 4.138 ( 0.000 0.000 5.503) 5.503 4.239 ( 0.000 0.000 1.970) 1.970 4.270 ( 0.000 0.000 2.186) 2.186 4.289 ( 0.000 0.000 2.130) 2.130 4.350 ( 0.000 0.000 -2.168) 2.168 4.350 ( 0.000 0.000 -2.168) 2.168 4.474 ( 0.000 0.000 1.217) 1.217 4.476 ( 0.000 0.000 0.103) 0.103 5.066 ( 0.000 0.000 2.231) 2.231 5.066 ( 0.000 0.000 2.231) 2.231 5.097 ( 0.000 0.000 2.091) 2.091 5.097 ( 0.000 0.000 2.091) 2.091 5.150 ( 0.000 0.000 7.442) 7.442 5.189 ( 0.000 0.000 6.137) 6.137 5.330 ( 0.000 0.000 -1.075) 1.075 5.330 ( 0.000 0.000 -1.075) 1.075 5.673 ( 0.000 0.000 -11.299) 11.299 5.673 ( 0.000 0.000 -11.299) 11.299 5.851 ( 0.000 0.000 -10.752) 10.752 5.865 ( 0.000 0.000 -10.464) 10.464 ======================= Grid point 75 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 0.000 7.911) 7.911 0.971 ( -0.000 0.000 7.911) 7.911 1.224 ( 0.000 0.000 1.134) 1.134 1.290 ( 0.000 0.000 -0.761) 0.761 1.290 ( 0.000 0.000 -0.761) 0.761 1.392 ( -0.000 0.000 0.092) 0.092 1.487 ( 0.000 0.000 -2.179) 2.179 1.518 ( 0.000 0.000 1.389) 1.389 1.518 ( 0.000 0.000 1.389) 1.389 1.611 ( -0.000 0.000 -6.654) 6.654 1.611 ( 0.000 0.000 -6.654) 6.654 1.614 ( 0.000 0.000 -1.145) 1.145 1.623 ( -0.000 0.000 1.790) 1.790 1.785 ( 0.000 0.000 10.168) 10.168 1.786 ( -0.000 0.000 5.043) 5.043 1.827 ( 0.000 0.000 5.111) 5.111 1.858 ( 0.000 -0.000 -3.184) 3.184 1.892 ( 0.000 0.000 0.403) 0.403 1.892 ( 0.000 0.000 0.403) 0.403 1.907 ( 0.000 0.000 -2.349) 2.349 1.907 ( 0.000 0.000 -2.349) 2.349 1.911 ( 0.000 0.000 -4.767) 4.767 2.031 ( 0.000 -0.000 -4.808) 4.808 2.151 ( -0.000 0.000 1.620) 1.620 2.151 ( 0.000 0.000 1.620) 1.620 2.160 ( -0.000 0.000 -1.566) 1.566 2.247 ( 0.000 0.000 0.459) 0.459 2.314 ( -0.000 0.000 0.914) 0.914 2.314 ( 0.000 0.000 0.914) 0.914 2.379 ( 0.000 0.000 -0.742) 0.742 2.469 ( 0.000 0.000 -1.959) 1.959 2.469 ( 0.000 0.000 -1.959) 1.959 2.572 ( 0.000 0.000 -2.181) 2.181 2.580 ( 0.000 -0.000 0.696) 0.696 2.625 ( 0.000 0.000 -0.731) 0.731 2.625 ( -0.000 0.000 -0.731) 0.731 2.685 ( 0.000 -0.000 -3.425) 3.425 2.728 ( 0.000 0.000 -1.828) 1.828 2.801 ( 0.000 0.000 -1.362) 1.362 2.801 ( -0.000 -0.000 -1.362) 1.362 2.849 ( 0.000 0.000 1.066) 1.066 2.856 ( 0.000 0.000 -0.295) 0.295 2.856 ( 0.000 0.000 -0.295) 0.295 2.917 ( -0.000 0.000 0.032) 0.032 2.933 ( 0.000 0.000 3.127) 3.127 2.990 ( -0.000 0.000 -1.045) 1.045 3.073 ( 0.000 -0.000 -1.128) 1.128 3.079 ( 0.000 0.000 0.937) 0.937 3.079 ( -0.000 0.000 0.937) 0.937 3.190 ( 0.000 0.000 -0.181) 0.181 3.190 ( -0.000 0.000 -0.181) 0.181 3.235 ( 0.000 0.000 -0.252) 0.252 3.320 ( 0.000 0.000 10.039) 10.039 3.332 ( 0.000 -0.000 0.957) 0.957 3.407 ( 0.000 -0.000 -0.999) 0.999 3.466 ( -0.000 0.000 3.737) 3.737 3.466 ( 0.000 0.000 3.737) 3.737 3.489 ( 0.000 0.000 -0.716) 0.716 3.512 ( 0.000 0.000 -5.371) 5.371 3.529 ( 0.000 0.000 -1.224) 1.224 3.529 ( 0.000 0.000 -1.224) 1.224 3.707 ( 0.000 0.000 1.072) 1.072 3.814 ( 0.000 0.000 0.590) 0.590 3.814 ( 0.000 -0.000 0.590) 0.590 3.882 ( -0.000 0.000 -2.679) 2.679 3.935 ( 0.000 0.000 0.459) 0.459 3.935 ( 0.000 0.000 0.459) 0.459 3.950 ( 0.000 -0.000 1.962) 1.962 3.988 ( -0.000 0.000 -2.685) 2.685 4.080 ( 0.000 0.000 -0.367) 0.367 4.223 ( -0.000 0.000 0.632) 0.632 4.223 ( 0.000 0.000 0.632) 0.632 4.313 ( -0.000 0.000 0.710) 0.710 4.313 ( -0.000 0.000 0.710) 0.710 4.350 ( -0.000 0.000 6.298) 6.298 4.383 ( 0.000 0.000 3.956) 3.956 4.438 ( -0.000 0.000 -1.150) 1.150 4.572 ( 0.000 0.000 2.226) 2.226 5.113 ( 0.000 0.000 1.921) 1.921 5.113 ( 0.000 0.000 1.921) 1.921 5.137 ( 0.000 -0.000 1.707) 1.707 5.137 ( 0.000 0.000 1.707) 1.707 5.183 ( 0.000 0.000 15.092) 15.092 5.325 ( 0.000 0.000 1.377) 1.377 5.325 ( 0.000 -0.000 1.377) 1.377 5.426 ( 0.000 0.000 -7.858) 7.858 5.426 ( 0.000 0.000 -7.858) 7.858 5.513 ( 0.000 0.000 -15.838) 15.838 5.718 ( 0.000 0.000 -0.061) 0.061 5.776 ( 0.000 0.000 -5.448) 5.448 ======================= Grid point 76 (20/24) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.290 -0.398 6.954) 7.703 1.024 ( 4.378 0.024 5.612) 7.117 1.215 ( -3.614 -0.304 2.787) 4.574 1.278 ( -3.607 1.396 2.184) 4.442 1.304 ( 1.554 -1.335 -1.306) 2.429 1.348 ( 0.183 3.261 -2.302) 3.995 1.372 ( -3.875 -0.561 -0.486) 3.945 1.451 ( -3.485 -3.390 2.039) 5.272 1.515 ( -3.050 -4.776 -1.896) 5.975 1.572 ( -1.581 2.515 -0.302) 2.986 1.593 ( 3.779 5.117 0.034) 6.361 1.675 ( 3.597 5.817 -6.058) 9.136 1.713 ( -6.628 -1.645 2.398) 7.238 1.734 ( 1.626 -5.101 -2.087) 5.746 1.775 ( -3.391 1.373 -2.903) 4.670 1.820 ( 1.240 0.364 3.716) 3.934 1.833 ( -3.478 -1.478 -1.027) 3.916 1.860 ( 0.085 -3.728 -0.057) 3.729 1.908 ( 4.079 -1.379 1.065) 4.435 1.932 ( 1.724 3.125 0.355) 3.587 1.949 ( 2.137 0.289 -2.083) 2.999 1.973 ( 1.135 1.825 -0.647) 2.245 2.113 ( -0.316 0.380 0.898) 1.025 2.114 ( 6.675 0.795 1.917) 6.990 2.162 ( 2.603 -1.542 0.479) 3.063 2.223 ( 4.374 -0.695 -2.736) 5.206 2.250 ( -3.618 -1.954 -0.286) 4.122 2.285 ( -2.476 0.840 0.002) 2.615 2.325 ( 4.447 -1.009 1.835) 4.916 2.421 ( 0.092 -2.933 -1.362) 3.235 2.473 ( 1.683 5.004 1.039) 5.381 2.506 ( 3.975 1.887 -0.348) 4.414 2.533 ( -2.172 -0.511 -3.579) 4.218 2.573 ( -2.675 0.816 -1.564) 3.204 2.634 ( 2.646 -3.226 1.015) 4.294 2.654 ( 0.888 -0.075 -0.661) 1.109 2.684 ( -0.198 1.795 -2.003) 2.697 2.704 ( -1.418 0.108 -1.217) 1.872 2.774 ( -2.824 -1.496 0.375) 3.218 2.781 ( -3.133 1.404 -0.757) 3.516 2.816 ( 0.565 -2.795 -0.601) 2.914 2.848 ( -1.949 -1.282 1.381) 2.711 2.898 ( -2.315 5.044 1.651) 5.790 2.927 ( -0.848 1.236 -0.704) 1.656 2.943 ( 2.977 0.018 0.416) 3.006 2.989 ( 0.332 -0.985 -1.465) 1.796 3.041 ( 1.994 -1.054 0.307) 2.277 3.072 ( 0.312 0.335 0.510) 0.685 3.111 ( 2.315 -0.498 1.466) 2.785 3.161 ( -2.206 -1.186 -0.732) 2.609 3.187 ( -2.507 0.188 -0.233) 2.525 3.213 ( -0.237 2.248 -0.705) 2.368 3.253 ( -4.764 -1.029 5.364) 7.248 3.329 ( -2.501 -2.195 0.214) 3.335 3.350 ( -4.028 0.680 -1.118) 4.235 3.413 ( -1.981 1.826 -1.407) 3.039 3.434 ( 1.934 -0.143 -2.072) 2.838 3.485 ( 1.215 -0.981 1.566) 2.211 3.549 ( -0.136 -3.305 -1.223) 3.526 3.572 ( 1.473 0.019 -0.245) 1.493 3.625 ( 5.182 3.326 1.655) 6.376 3.711 ( 0.741 -0.468 1.374) 1.630 3.779 ( -2.677 0.332 1.612) 3.143 3.806 ( -0.949 -1.723 -0.802) 2.124 3.900 ( -1.700 4.342 3.022) 5.557 3.932 ( 2.098 -3.542 0.796) 4.193 3.960 ( 3.645 2.966 -1.340) 4.886 4.019 ( 2.578 -2.142 1.062) 3.516 4.040 ( -0.244 -0.612 -0.962) 1.166 4.078 ( 6.698 1.382 -1.109) 6.928 4.235 ( 0.296 0.636 0.082) 0.707 4.252 ( 1.636 1.033 1.428) 2.404 4.277 ( -1.313 -0.034 0.902) 1.593 4.310 ( -0.460 -3.876 0.754) 3.975 4.360 ( -0.921 0.926 2.396) 2.729 4.381 ( -0.175 0.161 2.253) 2.266 4.461 ( 1.812 0.344 1.282) 2.246 4.531 ( -3.158 0.195 2.557) 4.068 5.112 ( 0.070 -0.033 2.240) 2.242 5.116 ( 0.354 -0.019 2.247) 2.275 5.131 ( -0.437 0.126 2.594) 2.633 5.134 ( -0.271 -0.031 1.766) 1.787 5.194 ( 0.985 0.058 11.457) 11.499 5.293 ( -2.679 -0.297 3.104) 4.111 5.334 ( 0.840 0.252 -1.246) 1.524 5.406 ( -1.673 0.160 -7.312) 7.502 5.460 ( 3.108 -0.242 -6.017) 6.776 5.549 ( 3.178 0.079 -13.201) 13.579 5.668 ( -4.148 -0.099 -0.896) 4.245 5.736 ( -3.297 0.061 -6.167) 6.993 ======================= Grid point 77 (21/24) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -4.372 -0.542 4.707) 6.447 1.105 ( 4.372 0.542 4.707) 6.447 1.148 ( -4.237 -1.900 2.286) 5.176 1.148 ( 4.237 1.900 2.286) 5.176 1.322 ( -3.108 -1.490 -0.290) 3.459 1.322 ( 3.108 1.490 -0.290) 3.459 1.396 ( -2.099 -1.743 0.026) 2.728 1.396 ( 2.099 1.743 0.026) 2.728 1.541 ( 0.967 -3.899 2.099) 4.533 1.541 ( -0.967 3.899 2.099) 4.533 1.612 ( 0.023 -2.618 0.365) 2.643 1.612 ( -0.023 2.618 0.365) 2.643 1.718 ( -1.693 -1.637 -4.414) 5.003 1.718 ( 1.693 1.637 -4.414) 5.003 1.760 ( -2.716 -6.938 -4.348) 8.627 1.760 ( 2.716 6.938 -4.348) 8.627 1.849 ( -0.767 -3.111 1.635) 3.597 1.849 ( 0.767 3.111 1.635) 3.597 1.945 ( -0.046 -3.378 -2.809) 4.393 1.945 ( 0.046 3.378 -2.809) 4.393 2.012 ( -0.470 -2.442 0.640) 2.568 2.012 ( 0.470 2.442 0.640) 2.568 2.147 ( 2.447 -7.183 0.824) 7.633 2.147 ( -2.447 7.183 0.824) 7.633 2.199 ( -2.045 -1.688 -1.156) 2.892 2.199 ( 2.045 1.688 -1.156) 2.892 2.279 ( -5.747 0.420 1.036) 5.854 2.279 ( 5.747 -0.420 1.036) 5.854 2.410 ( 4.787 -3.140 4.742) 7.434 2.410 ( -4.787 3.140 4.742) 7.434 2.518 ( 1.565 -2.636 -3.993) 5.034 2.518 ( -1.565 2.636 -3.993) 5.034 2.547 ( 1.348 -3.067 2.604) 4.243 2.547 ( -1.348 3.067 2.604) 4.243 2.647 ( -1.396 -2.146 0.643) 2.640 2.647 ( 1.396 2.146 0.643) 2.640 2.688 ( 1.303 -3.291 -1.340) 3.785 2.688 ( -1.303 3.291 -1.340) 3.785 2.717 ( 0.393 -3.158 -1.662) 3.590 2.717 ( -0.393 3.158 -1.662) 3.590 2.810 ( -0.959 -4.274 0.848) 4.462 2.810 ( 0.959 4.274 0.848) 4.462 2.875 ( -1.074 -1.521 -1.122) 2.174 2.875 ( 1.074 1.521 -1.122) 2.174 3.034 ( -4.072 -1.956 -0.352) 4.531 3.034 ( 4.072 1.956 -0.352) 4.531 3.077 ( -3.228 -0.915 0.663) 3.420 3.077 ( 3.228 0.915 0.663) 3.420 3.115 ( 0.726 -0.972 -2.286) 2.588 3.115 ( -0.726 0.972 -2.286) 2.588 3.185 ( 0.752 -2.549 0.132) 2.661 3.185 ( -0.752 2.549 0.132) 2.661 3.225 ( 1.790 -1.514 2.171) 3.195 3.225 ( -1.790 1.514 2.171) 3.195 3.361 ( 2.371 -3.111 -1.364) 4.143 3.361 ( -2.371 3.111 -1.364) 4.143 3.510 ( -2.089 0.227 -1.545) 2.608 3.510 ( 2.089 -0.227 -1.545) 2.608 3.525 ( 0.810 -2.188 -0.146) 2.338 3.525 ( -0.810 2.188 -0.146) 2.338 3.707 ( -2.151 -0.510 1.271) 2.550 3.707 ( 2.151 0.510 1.271) 2.550 3.793 ( -1.849 -1.427 2.934) 3.750 3.793 ( 1.849 1.427 2.934) 3.750 3.880 ( -3.703 -1.880 0.275) 4.162 3.880 ( 3.703 1.880 0.275) 4.162 4.035 ( -0.570 -1.428 0.603) 1.651 4.035 ( 0.570 1.428 0.603) 1.651 4.140 ( -4.500 -1.934 1.521) 5.129 4.140 ( 4.500 1.934 1.521) 5.129 4.248 ( -3.976 -1.355 -0.840) 4.283 4.248 ( 3.976 1.355 -0.840) 4.283 4.283 ( -1.291 -1.384 -0.094) 1.894 4.283 ( 1.291 1.384 -0.094) 1.894 4.355 ( 0.233 -2.189 0.836) 2.354 4.355 ( -0.233 2.189 0.836) 2.354 4.486 ( -0.675 -1.186 3.118) 3.403 4.486 ( 0.675 1.186 3.118) 3.403 5.119 ( -0.345 0.049 2.590) 2.613 5.119 ( 0.345 -0.049 2.590) 2.613 5.126 ( -0.307 -0.181 2.091) 2.121 5.126 ( 0.307 0.181 2.091) 2.121 5.231 ( -2.416 -0.232 6.989) 7.399 5.231 ( 2.416 0.232 6.989) 7.399 5.364 ( -1.777 -0.016 -5.211) 5.506 5.364 ( 1.777 0.016 -5.211) 5.506 5.554 ( -4.917 0.578 -3.611) 6.128 5.554 ( 4.917 -0.578 -3.611) 6.128 5.645 ( -4.443 0.526 -8.330) 9.455 5.645 ( 4.443 -0.526 -8.330) 9.455 ======================= Grid point 81 (22/24) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 2.501 3.150 6.222) 7.409 1.051 ( 2.040 2.553 4.387) 5.470 1.219 ( -2.325 -1.793 -2.667) 3.967 1.265 ( -2.838 -3.062 2.777) 5.014 1.276 ( 0.798 -2.726 4.281) 5.138 1.344 ( -1.234 -0.570 -1.480) 2.010 1.375 ( 1.172 -0.665 -1.449) 1.979 1.407 ( -3.450 1.878 1.501) 4.205 1.476 ( -4.080 1.086 -1.197) 4.389 1.525 ( 1.940 -6.586 3.110) 7.537 1.590 ( -2.047 -0.552 -0.864) 2.289 1.660 ( 5.612 -2.235 -3.662) 7.064 1.686 ( -2.881 -1.840 0.436) 3.446 1.755 ( -1.696 0.936 -2.423) 3.102 1.796 ( 1.248 2.263 -5.639) 6.203 1.808 ( -1.680 -0.628 -0.415) 1.841 1.854 ( -2.676 0.575 -0.263) 2.750 1.867 ( -2.311 -0.204 -1.569) 2.801 1.926 ( 3.427 3.546 0.493) 4.956 1.954 ( 3.965 2.425 -0.234) 4.654 1.990 ( 4.699 1.222 1.586) 5.108 2.073 ( 0.020 1.313 0.605) 1.446 2.089 ( 5.222 1.385 4.512) 7.039 2.150 ( 2.382 0.288 -0.864) 2.550 2.164 ( -3.473 -0.394 -0.521) 3.534 2.199 ( 0.828 5.170 0.049) 5.236 2.242 ( -0.211 3.071 -1.357) 3.364 2.313 ( -0.159 1.548 1.719) 2.319 2.341 ( 1.375 -0.932 0.896) 1.888 2.392 ( 0.254 -2.070 -3.766) 4.305 2.464 ( -3.422 -0.729 0.353) 3.517 2.500 ( -1.600 -4.862 0.623) 5.156 2.537 ( 0.707 -2.391 -2.228) 3.344 2.559 ( 3.411 3.753 -0.931) 5.157 2.578 ( -3.048 -2.067 -1.422) 3.948 2.652 ( -0.526 -2.428 -1.251) 2.781 2.690 ( -1.363 2.534 -1.385) 3.193 2.729 ( -0.296 -1.961 1.916) 2.758 2.767 ( -0.714 1.064 1.354) 1.864 2.797 ( 2.173 1.474 -0.252) 2.637 2.833 ( 1.141 -0.085 0.997) 1.518 2.865 ( 0.205 4.003 -1.380) 4.239 2.888 ( 1.919 -1.450 2.094) 3.190 2.948 ( 0.557 -1.730 -2.955) 3.469 2.963 ( 3.271 0.271 0.141) 3.286 2.983 ( 0.061 -1.147 0.639) 1.314 3.041 ( -0.860 3.751 1.412) 4.099 3.064 ( -0.263 -0.675 0.182) 0.747 3.119 ( -3.235 -1.058 1.202) 3.610 3.146 ( 1.413 0.912 0.143) 1.687 3.160 ( -2.068 -0.209 -0.784) 2.222 3.202 ( 1.142 -2.840 -0.285) 3.075 3.222 ( -4.266 -1.816 3.183) 5.624 3.321 ( -2.693 -5.064 -2.608) 6.300 3.348 ( -2.866 1.317 1.230) 3.385 3.375 ( 0.855 -0.684 0.134) 1.103 3.444 ( 2.498 1.704 -2.071) 3.666 3.505 ( 1.377 0.239 -0.665) 1.548 3.514 ( -2.704 3.081 -0.946) 4.207 3.579 ( 0.126 -0.097 -0.360) 0.393 3.664 ( 3.035 -1.161 0.259) 3.260 3.710 ( -1.384 -0.307 0.882) 1.670 3.731 ( -3.045 -3.693 2.413) 5.360 3.782 ( -3.336 -0.983 -1.220) 3.685 3.870 ( 2.881 -1.577 -0.181) 3.289 3.933 ( -2.683 -0.757 1.615) 3.222 4.035 ( 3.569 4.074 2.565) 5.993 4.055 ( 3.426 2.535 2.874) 5.140 4.081 ( 2.455 5.185 -0.972) 5.818 4.116 ( 5.654 2.230 -2.126) 6.439 4.223 ( 0.181 -0.504 2.401) 2.460 4.243 ( 0.439 -0.345 0.420) 0.699 4.269 ( -0.133 -0.001 -0.916) 0.926 4.329 ( -1.586 1.283 2.420) 3.165 4.374 ( -2.677 0.806 2.446) 3.714 4.413 ( 2.523 1.026 0.820) 2.844 4.458 ( 1.406 -0.701 1.045) 1.888 4.496 ( -2.338 -2.303 1.832) 3.758 5.113 ( -0.082 0.100 1.907) 1.911 5.118 ( 0.255 0.268 2.346) 2.375 5.127 ( -0.215 -0.419 2.191) 2.241 5.135 ( -0.033 -0.084 1.420) 1.423 5.210 ( 1.677 1.478 10.849) 11.077 5.304 ( -0.458 0.612 1.706) 1.869 5.328 ( 0.566 -0.290 1.724) 1.837 5.426 ( 1.016 -1.767 -3.649) 4.179 5.440 ( -0.940 2.123 -7.501) 7.852 5.550 ( 0.491 -0.117 -11.087) 11.098 5.631 ( -2.988 -2.406 -3.795) 5.397 5.703 ( -2.699 -2.943 -7.198) 8.232 ======================= Grid point 82 (23/24) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.830 -0.393 3.461) 3.580 1.107 ( 1.577 1.574 3.866) 4.462 1.154 ( -2.052 1.592 2.967) 3.943 1.188 ( -0.274 -0.111 -1.461) 1.490 1.266 ( -1.474 -2.651 1.925) 3.592 1.335 ( 3.402 -1.293 -0.060) 3.640 1.365 ( -0.955 -0.945 0.116) 1.348 1.411 ( -0.130 0.099 1.129) 1.141 1.464 ( -0.994 -3.053 1.191) 3.424 1.510 ( 0.595 -3.445 2.563) 4.335 1.584 ( -1.835 -1.848 -1.362) 2.939 1.651 ( 0.282 2.078 -3.557) 4.129 1.677 ( -1.921 2.065 0.941) 2.973 1.756 ( -0.389 -1.610 -1.909) 2.527 1.777 ( 3.584 -0.237 -0.373) 3.611 1.783 ( 0.075 5.101 -2.919) 5.878 1.863 ( 0.313 -2.319 -4.043) 4.671 1.889 ( -0.766 0.078 -2.588) 2.700 1.969 ( 0.789 5.313 1.859) 5.684 1.978 ( -0.384 3.312 2.258) 4.027 2.034 ( -0.948 2.222 -1.919) 3.085 2.048 ( 1.338 -0.063 -0.415) 1.403 2.082 ( -1.774 3.481 -0.585) 3.951 2.176 ( -0.183 -3.514 -0.843) 3.618 2.216 ( 4.409 1.518 -1.484) 4.893 2.237 ( -2.095 -2.143 0.019) 2.997 2.274 ( 2.414 0.151 0.558) 2.482 2.314 ( -0.780 4.772 -0.215) 4.840 2.351 ( -4.645 -2.125 1.200) 5.246 2.398 ( 6.093 -5.556 1.333) 8.353 2.431 ( -5.188 -4.092 0.209) 6.611 2.445 ( 2.898 -1.950 -0.430) 3.519 2.531 ( -2.122 -2.053 1.840) 3.479 2.560 ( -2.671 -1.031 0.214) 2.871 2.581 ( 2.391 -3.100 0.703) 3.977 2.622 ( 1.875 -0.086 0.106) 1.880 2.692 ( 2.140 1.740 -2.419) 3.669 2.712 ( -4.749 2.858 0.429) 5.559 2.777 ( 1.246 1.954 2.772) 3.614 2.815 ( -0.148 5.032 0.520) 5.061 2.845 ( -0.880 4.915 -0.652) 5.036 2.868 ( 2.149 2.439 -1.531) 3.593 2.880 ( -1.164 1.528 -0.077) 1.922 2.953 ( 0.476 2.611 0.152) 2.659 2.999 ( -5.275 0.148 -1.166) 5.405 3.033 ( -3.358 -2.273 -0.920) 4.158 3.051 ( 3.377 -1.966 0.622) 3.957 3.066 ( 1.198 -1.700 1.738) 2.710 3.077 ( 4.295 -0.756 -1.405) 4.581 3.090 ( -0.971 -0.853 -1.313) 1.843 3.144 ( 2.690 -3.378 1.190) 4.479 3.190 ( -1.023 -1.755 -0.304) 2.054 3.223 ( -0.960 0.565 2.391) 2.637 3.273 ( -2.755 0.693 -1.651) 3.286 3.299 ( 2.429 -0.833 1.329) 2.892 3.392 ( 0.075 -0.047 -0.796) 0.800 3.496 ( 0.121 0.069 -0.081) 0.161 3.522 ( 2.646 1.062 -0.852) 2.975 3.532 ( -2.694 2.443 -2.340) 4.325 3.569 ( 2.602 0.625 -1.594) 3.115 3.638 ( -3.248 -4.321 0.308) 5.415 3.679 ( -0.052 -2.959 0.114) 2.962 3.716 ( 1.405 -2.549 1.103) 3.112 3.750 ( -0.458 -4.737 0.161) 4.761 3.872 ( -1.570 1.084 0.881) 2.102 3.913 ( 0.961 -0.435 0.734) 1.285 4.076 ( 0.412 4.949 2.350) 5.494 4.116 ( 1.647 4.835 1.601) 5.353 4.135 ( -0.756 2.933 3.649) 4.742 4.213 ( -4.995 1.198 0.757) 5.193 4.222 ( -0.968 0.869 1.336) 1.865 4.238 ( 1.446 -0.510 -0.241) 1.552 4.277 ( 0.481 0.109 -1.159) 1.260 4.302 ( 2.562 -0.045 0.244) 2.574 4.339 ( 2.483 -0.632 1.213) 2.835 4.414 ( -1.826 -2.814 1.291) 3.595 4.451 ( -0.221 2.206 1.705) 2.797 4.494 ( -0.036 0.092 1.154) 1.159 5.115 ( 0.374 -0.232 1.808) 1.861 5.118 ( -0.296 -0.356 2.133) 2.183 5.128 ( -0.092 0.384 1.879) 1.921 5.130 ( -0.002 0.263 1.563) 1.585 5.259 ( -2.145 2.879 8.229) 8.978 5.265 ( 2.264 2.716 6.315) 7.238 5.366 ( 1.291 0.147 -3.022) 3.289 5.375 ( -1.796 0.420 -1.177) 2.188 5.500 ( 3.257 -3.332 -4.770) 6.668 5.520 ( -3.460 -3.470 -3.263) 5.887 5.623 ( 2.431 -1.102 -10.548) 10.880 5.639 ( -1.841 -1.115 -10.000) 10.229 ======================= Grid point 89 (24/24) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.000 0.000 2.751) 2.751 1.151 ( 0.000 -0.000 1.069) 1.069 1.151 ( 0.000 0.000 1.069) 1.069 1.163 ( -0.000 0.000 -2.571) 2.571 1.277 ( 0.000 -0.000 10.144) 10.144 1.313 ( -0.000 0.000 -2.699) 2.699 1.313 ( 0.000 0.000 -2.699) 2.699 1.376 ( -0.000 0.000 2.158) 2.158 1.463 ( 0.000 0.000 1.513) 1.513 1.463 ( 0.000 0.000 1.513) 1.513 1.636 ( 0.000 0.000 1.617) 1.617 1.669 ( 0.000 -0.000 1.887) 1.887 1.669 ( 0.000 0.000 1.887) 1.887 1.704 ( 0.000 0.000 -4.777) 4.777 1.798 ( 0.000 0.000 -2.874) 2.874 1.798 ( 0.000 0.000 -2.874) 2.874 1.892 ( 0.000 -0.000 -1.022) 1.022 1.910 ( 0.000 0.000 -4.224) 4.224 2.027 ( 0.000 0.000 3.821) 3.821 2.027 ( -0.000 -0.000 -2.241) 2.241 2.027 ( -0.000 0.000 -2.241) 2.241 2.062 ( 0.000 0.000 -0.187) 0.187 2.103 ( 0.000 0.000 1.245) 1.245 2.182 ( 0.000 0.000 -4.560) 4.560 2.241 ( 0.000 -0.000 -0.102) 0.102 2.241 ( 0.000 0.000 -0.102) 0.102 2.267 ( 0.000 0.000 0.364) 0.364 2.282 ( 0.000 0.000 -0.370) 0.370 2.339 ( 0.000 0.000 -0.843) 0.843 2.339 ( 0.000 0.000 -0.843) 0.843 2.375 ( 0.000 0.000 -0.845) 0.845 2.375 ( 0.000 0.000 -0.845) 0.845 2.520 ( 0.000 0.000 2.166) 2.166 2.558 ( 0.000 -0.000 -0.576) 0.576 2.604 ( 0.000 0.000 2.496) 2.496 2.604 ( 0.000 0.000 2.496) 2.496 2.681 ( 0.000 0.000 4.063) 4.063 2.766 ( 0.000 0.000 -0.688) 0.688 2.811 ( 0.000 0.000 1.431) 1.431 2.895 ( 0.000 0.000 0.790) 0.790 2.895 ( 0.000 0.000 0.790) 0.790 2.908 ( 0.000 0.000 -4.479) 4.479 2.941 ( 0.000 0.000 0.654) 0.654 2.966 ( 0.000 0.000 -0.423) 0.423 3.000 ( -0.000 -0.000 -0.355) 0.355 3.000 ( 0.000 0.000 -0.355) 0.355 3.026 ( 0.000 0.000 3.331) 3.331 3.054 ( -0.000 0.000 -0.031) 0.031 3.068 ( 0.000 -0.000 -0.885) 0.885 3.068 ( 0.000 0.000 -0.885) 0.885 3.109 ( 0.000 0.000 -0.619) 0.619 3.109 ( 0.000 0.000 -0.619) 0.619 3.211 ( 0.000 0.000 3.712) 3.712 3.247 ( 0.000 0.000 0.357) 0.357 3.328 ( 0.000 0.000 1.463) 1.463 3.401 ( 0.000 0.000 -3.154) 3.154 3.528 ( 0.000 0.000 -0.891) 0.891 3.535 ( 0.000 0.000 -0.398) 0.398 3.576 ( -0.000 0.000 -0.221) 0.221 3.576 ( 0.000 0.000 -0.221) 0.221 3.592 ( -0.000 0.000 -5.002) 5.002 3.598 ( 0.000 -0.000 -3.093) 3.093 3.686 ( 0.000 0.000 0.902) 0.902 3.686 ( 0.000 0.000 0.902) 0.902 3.891 ( 0.000 0.000 1.037) 1.037 3.891 ( 0.000 0.000 1.037) 1.037 4.186 ( 0.000 -0.000 5.928) 5.928 4.186 ( 0.000 0.000 5.928) 5.928 4.192 ( 0.000 0.000 3.673) 3.673 4.211 ( 0.000 0.000 1.494) 1.494 4.219 ( 0.000 0.000 2.719) 2.719 4.263 ( 0.000 0.000 -0.535) 0.535 4.296 ( -0.000 -0.000 -3.269) 3.269 4.296 ( 0.000 0.000 -3.269) 3.269 4.306 ( 0.000 0.000 1.096) 1.096 4.314 ( 0.000 0.000 0.139) 0.139 4.491 ( 0.000 0.000 1.269) 1.269 4.499 ( 0.000 0.000 0.775) 0.775 5.112 ( 0.000 0.000 1.651) 1.651 5.112 ( 0.000 0.000 1.651) 1.651 5.134 ( 0.000 0.000 1.144) 1.144 5.134 ( 0.000 0.000 1.144) 1.144 5.333 ( -0.000 -0.000 2.104) 2.104 5.333 ( 0.000 -0.000 2.104) 2.104 5.346 ( 0.000 0.000 11.164) 11.164 5.350 ( 0.000 0.000 9.651) 9.651 5.460 ( 0.000 -0.000 -8.437) 8.437 5.460 ( 0.000 0.000 -8.437) 8.437 5.606 ( 0.000 0.000 -12.162) 12.162 5.621 ( 0.000 0.000 -12.538) 12.538 =================== 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 3/10080 10.0 121.165 121.165 156.389 -0.000 -0.000 0.000 3/10080 20.0 14.706 14.706 16.932 -0.000 -0.000 0.000 3/10080 30.0 5.706 5.706 6.298 -0.000 -0.000 0.000 3/10080 40.0 3.361 3.361 3.610 -0.000 -0.000 0.000 3/10080 50.0 2.375 2.375 2.513 -0.000 -0.000 0.000 3/10080 60.0 1.845 1.845 1.941 -0.000 -0.000 0.000 3/10080 70.0 1.515 1.515 1.594 -0.000 -0.000 0.000 3/10080 80.0 1.290 1.290 1.361 -0.000 -0.000 0.000 3/10080 90.0 1.125 1.125 1.192 -0.000 -0.000 0.000 3/10080 100.0 0.999 0.999 1.064 -0.000 -0.000 0.000 3/10080 110.0 0.900 0.900 0.963 -0.000 -0.000 0.000 3/10080 120.0 0.819 0.819 0.880 -0.000 -0.000 0.000 3/10080 130.0 0.752 0.752 0.811 -0.000 -0.000 0.000 3/10080 140.0 0.695 0.695 0.753 -0.000 -0.000 0.000 3/10080 150.0 0.647 0.647 0.702 -0.000 -0.000 0.000 3/10080 160.0 0.605 0.605 0.659 -0.000 -0.000 0.000 3/10080 170.0 0.568 0.568 0.620 -0.000 -0.000 0.000 3/10080 180.0 0.535 0.535 0.586 -0.000 -0.000 0.000 3/10080 190.0 0.506 0.506 0.555 -0.000 -0.000 0.000 3/10080 200.0 0.481 0.481 0.528 -0.000 -0.000 0.000 3/10080 210.0 0.457 0.457 0.503 -0.000 -0.000 0.000 3/10080 220.0 0.436 0.436 0.480 -0.000 -0.000 0.000 3/10080 230.0 0.417 0.417 0.460 -0.000 -0.000 0.000 3/10080 240.0 0.399 0.399 0.441 -0.000 -0.000 0.000 3/10080 250.0 0.383 0.383 0.424 -0.000 -0.000 0.000 3/10080 260.0 0.368 0.368 0.407 -0.000 -0.000 0.000 3/10080 270.0 0.354 0.354 0.393 -0.000 -0.000 0.000 3/10080 280.0 0.341 0.341 0.379 -0.000 -0.000 0.000 3/10080 290.0 0.330 0.330 0.366 -0.000 -0.000 0.000 3/10080 300.0 0.318 0.318 0.354 -0.000 -0.000 0.000 3/10080 310.0 0.308 0.308 0.342 -0.000 -0.000 0.000 3/10080 320.0 0.298 0.298 0.332 -0.000 -0.000 0.000 3/10080 330.0 0.289 0.289 0.322 -0.000 -0.000 0.000 3/10080 340.0 0.281 0.281 0.313 -0.000 -0.000 0.000 3/10080 350.0 0.273 0.273 0.304 -0.000 -0.000 0.000 3/10080 360.0 0.265 0.265 0.295 -0.000 -0.000 0.000 3/10080 370.0 0.258 0.258 0.288 -0.000 -0.000 0.000 3/10080 380.0 0.251 0.251 0.280 -0.000 -0.000 0.000 3/10080 390.0 0.245 0.245 0.273 -0.000 -0.000 0.000 3/10080 400.0 0.238 0.238 0.266 -0.000 -0.000 0.000 3/10080 410.0 0.233 0.233 0.260 -0.000 -0.000 0.000 3/10080 420.0 0.227 0.227 0.254 -0.000 -0.000 0.000 3/10080 430.0 0.222 0.222 0.248 -0.000 -0.000 0.000 3/10080 440.0 0.217 0.217 0.242 -0.000 -0.000 0.000 3/10080 450.0 0.212 0.212 0.237 -0.000 -0.000 0.000 3/10080 460.0 0.207 0.207 0.232 -0.000 -0.000 0.000 3/10080 470.0 0.203 0.203 0.227 -0.000 -0.000 0.000 3/10080 480.0 0.199 0.199 0.222 -0.000 -0.000 0.000 3/10080 490.0 0.194 0.194 0.218 -0.000 -0.000 0.000 3/10080 500.0 0.191 0.191 0.213 -0.000 -0.000 0.000 3/10080 510.0 0.187 0.187 0.209 -0.000 -0.000 0.000 3/10080 520.0 0.183 0.183 0.205 -0.000 -0.000 0.000 3/10080 530.0 0.180 0.180 0.201 -0.000 -0.000 0.000 3/10080 540.0 0.176 0.176 0.198 -0.000 -0.000 0.000 3/10080 550.0 0.173 0.173 0.194 -0.000 -0.000 0.000 3/10080 560.0 0.170 0.170 0.191 -0.000 -0.000 0.000 3/10080 570.0 0.167 0.167 0.187 -0.000 -0.000 0.000 3/10080 580.0 0.164 0.164 0.184 -0.000 -0.000 0.000 3/10080 590.0 0.161 0.161 0.181 -0.000 -0.000 0.000 3/10080 600.0 0.159 0.159 0.178 -0.000 -0.000 0.000 3/10080 610.0 0.156 0.156 0.175 -0.000 -0.000 0.000 3/10080 620.0 0.154 0.154 0.172 -0.000 -0.000 0.000 3/10080 630.0 0.151 0.151 0.170 -0.000 -0.000 0.000 3/10080 640.0 0.149 0.149 0.167 -0.000 -0.000 0.000 3/10080 650.0 0.147 0.147 0.164 -0.000 -0.000 0.000 3/10080 660.0 0.144 0.144 0.162 -0.000 -0.000 0.000 3/10080 670.0 0.142 0.142 0.160 -0.000 -0.000 0.000 3/10080 680.0 0.140 0.140 0.157 -0.000 -0.000 0.000 3/10080 690.0 0.138 0.138 0.155 -0.000 -0.000 0.000 3/10080 700.0 0.136 0.136 0.153 -0.000 -0.000 0.000 3/10080 710.0 0.134 0.134 0.151 -0.000 -0.000 0.000 3/10080 720.0 0.132 0.132 0.149 -0.000 -0.000 0.000 3/10080 730.0 0.130 0.130 0.147 -0.000 -0.000 0.000 3/10080 740.0 0.129 0.129 0.145 -0.000 -0.000 0.000 3/10080 750.0 0.127 0.127 0.143 -0.000 -0.000 0.000 3/10080 760.0 0.125 0.125 0.141 -0.000 -0.000 0.000 3/10080 770.0 0.124 0.124 0.139 -0.000 -0.000 0.000 3/10080 780.0 0.122 0.122 0.137 -0.000 -0.000 0.000 3/10080 790.0 0.121 0.121 0.135 -0.000 -0.000 0.000 3/10080 800.0 0.119 0.119 0.134 -0.000 -0.000 0.000 3/10080 810.0 0.118 0.118 0.132 -0.000 -0.000 0.000 3/10080 820.0 0.116 0.116 0.131 -0.000 -0.000 0.000 3/10080 830.0 0.115 0.115 0.129 -0.000 -0.000 0.000 3/10080 840.0 0.113 0.113 0.127 -0.000 -0.000 0.000 3/10080 850.0 0.112 0.112 0.126 -0.000 -0.000 0.000 3/10080 860.0 0.111 0.111 0.124 -0.000 -0.000 0.000 3/10080 870.0 0.109 0.109 0.123 -0.000 -0.000 0.000 3/10080 880.0 0.108 0.108 0.122 -0.000 -0.000 0.000 3/10080 890.0 0.107 0.107 0.120 -0.000 -0.000 0.000 3/10080 900.0 0.106 0.106 0.119 -0.000 -0.000 0.000 3/10080 910.0 0.105 0.105 0.118 -0.000 -0.000 0.000 3/10080 920.0 0.104 0.104 0.116 -0.000 -0.000 0.000 3/10080 930.0 0.102 0.102 0.115 -0.000 -0.000 0.000 3/10080 940.0 0.101 0.101 0.114 -0.000 -0.000 0.000 3/10080 950.0 0.100 0.100 0.113 -0.000 -0.000 0.000 3/10080 960.0 0.099 0.099 0.112 -0.000 -0.000 0.000 3/10080 970.0 0.098 0.098 0.110 -0.000 -0.000 0.000 3/10080 980.0 0.097 0.097 0.109 -0.000 -0.000 0.000 3/10080 990.0 0.096 0.096 0.108 -0.000 -0.000 0.000 3/10080 1000.0 0.095 0.095 0.107 -0.000 -0.000 0.000 3/10080 Thermal conductivity related properties were written into "kappa-m447.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|