----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:31:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.304976900000000 4.304976900000000 4.303046700000000 b 4.304976900000000 -4.304976900000000 4.303046700000000 c 4.304976900000000 4.304976900000000 -4.303046700000000 Atomic positions (fractional): *1 Pr 0.87500000000000 0.49706714620447 0.12206714620447 140.908 2 Pr 0.37500000000000 0.75293285379553 0.87793285379553 140.908 3 Pr 0.24706714620447 0.12500000000000 0.62206714620447 140.908 4 Pr 0.50293285379553 0.62500000000000 0.37793285379553 140.908 *5 S 0.61674854587262 0.02258694995264 0.74928566941654 32.065 6 S 0.61746287645608 0.52330128053610 0.75071433058345 32.065 7 S 0.13325145412738 0.38253712354392 0.90583840408002 32.065 8 S 0.77258694995264 0.86674854587262 0.24928566941655 32.065 9 S 0.97741305004736 0.72669871946390 0.59416159591998 32.065 10 S 0.27330128053610 0.86746287645608 0.25071433058346 32.065 11 S 0.13253712354392 0.38325145412738 0.40583840408002 32.065 12 S 0.47669871946390 0.22741305004736 0.09416159591998 32.065 *13 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.609953800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.609953800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.606093400000001 Atomic positions (fractional): *1 Pr 0.87206714620447 0.25000000000000 0.62500000000000 140.908 > 1 2 Pr 0.62793285379553 0.25000000000000 0.12500000000000 140.908 > 2 3 Pr 0.25000000000000 0.37206714620447 0.87500000000000 140.908 > 3 4 Pr 0.25000000000000 0.12793285379553 0.37500000000000 140.908 > 4 5 Pr 0.37206714620447 0.75000000000000 0.12500000000000 140.908 > 1 6 Pr 0.12793285379553 0.75000000000000 0.62500000000000 140.908 > 2 7 Pr 0.75000000000000 0.87206714620447 0.37500000000000 140.908 > 3 8 Pr 0.75000000000000 0.62793285379553 0.87500000000000 140.908 > 4 *9 S 0.07756203674828 0.67172363266826 0.94502491320436 32.065 > 5 10 S 0.32827636733174 0.42243796325172 0.19502491320436 32.065 > 6 11 S 0.57756203674828 0.32827636733174 0.80497508679564 32.065 > 7 12 S 0.17172363266826 0.07756203674828 0.69502491320436 32.065 > 8 13 S 0.17172363266826 0.42243796325172 0.55497508679564 32.065 > 9 14 S 0.42243796325172 0.82827636733174 0.44502491320436 32.065 > 10 15 S 0.32827636733174 0.07756203674828 0.05497508679564 32.065 > 11 16 S 0.92243796325172 0.17172363266826 0.30497508679564 32.065 > 12 17 S 0.57756203674828 0.17172363266826 0.44502491320436 32.065 > 5 18 S 0.82827636733174 0.92243796325172 0.69502491320436 32.065 > 6 19 S 0.07756203674828 0.82827636733174 0.30497508679564 32.065 > 7 20 S 0.67172363266826 0.57756203674828 0.19502491320436 32.065 > 8 21 S 0.67172363266826 0.92243796325172 0.05497508679564 32.065 > 9 22 S 0.92243796325172 0.32827636733174 0.94502491320436 32.065 > 10 23 S 0.82827636733174 0.57756203674828 0.55497508679564 32.065 > 11 24 S 0.42243796325172 0.67172363266826 0.80497508679564 32.065 > 12 *25 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 13 26 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 14 27 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 13 28 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.609953800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.609953800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.212186800000001 Atomic positions (fractional): *1 Pr 0.87206714620447 0.25000000000000 0.31250000000000 140.908 > 1 2 Pr 0.87206714620447 0.25000000000000 0.81250000000000 140.908 > 1 3 Pr 0.62793285379553 0.25000000000000 0.06250000000000 140.908 > 2 4 Pr 0.62793285379553 0.25000000000000 0.56250000000000 140.908 > 2 5 Pr 0.25000000000000 0.37206714620447 0.43750000000000 140.908 > 3 6 Pr 0.25000000000000 0.37206714620447 0.93750000000000 140.908 > 3 7 Pr 0.25000000000000 0.12793285379553 0.18750000000000 140.908 > 4 8 Pr 0.25000000000000 0.12793285379553 0.68750000000000 140.908 > 4 9 Pr 0.37206714620447 0.75000000000000 0.06250000000000 140.908 > 1 10 Pr 0.37206714620447 0.75000000000000 0.56250000000000 140.908 > 1 11 Pr 0.12793285379553 0.75000000000000 0.31250000000000 140.908 > 2 12 Pr 0.12793285379553 0.75000000000000 0.81250000000000 140.908 > 2 13 Pr 0.75000000000000 0.87206714620447 0.18750000000000 140.908 > 3 14 Pr 0.75000000000000 0.87206714620447 0.68750000000000 140.908 > 3 15 Pr 0.75000000000000 0.62793285379553 0.43750000000000 140.908 > 4 16 Pr 0.75000000000000 0.62793285379553 0.93750000000000 140.908 > 4 *17 S 0.07756203674828 0.67172363266826 0.47251245660218 32.065 > 5 18 S 0.07756203674828 0.67172363266826 0.97251245660218 32.065 > 5 19 S 0.32827636733174 0.42243796325172 0.09751245660218 32.065 > 6 20 S 0.32827636733174 0.42243796325172 0.59751245660218 32.065 > 6 21 S 0.57756203674828 0.32827636733174 0.40248754339782 32.065 > 7 22 S 0.57756203674828 0.32827636733174 0.90248754339782 32.065 > 7 23 S 0.17172363266826 0.07756203674828 0.34751245660218 32.065 > 8 24 S 0.17172363266826 0.07756203674828 0.84751245660218 32.065 > 8 25 S 0.17172363266826 0.42243796325172 0.27748754339782 32.065 > 9 26 S 0.17172363266826 0.42243796325172 0.77748754339782 32.065 > 9 27 S 0.42243796325172 0.82827636733174 0.22251245660218 32.065 > 10 28 S 0.42243796325172 0.82827636733174 0.72251245660218 32.065 > 10 29 S 0.32827636733174 0.07756203674828 0.02748754339782 32.065 > 11 30 S 0.32827636733174 0.07756203674828 0.52748754339782 32.065 > 11 31 S 0.92243796325172 0.17172363266826 0.15248754339782 32.065 > 12 32 S 0.92243796325172 0.17172363266826 0.65248754339782 32.065 > 12 33 S 0.57756203674828 0.17172363266826 0.22251245660218 32.065 > 5 34 S 0.57756203674828 0.17172363266826 0.72251245660218 32.065 > 5 35 S 0.82827636733174 0.92243796325172 0.34751245660218 32.065 > 6 36 S 0.82827636733174 0.92243796325172 0.84751245660218 32.065 > 6 37 S 0.07756203674828 0.82827636733174 0.15248754339782 32.065 > 7 38 S 0.07756203674828 0.82827636733174 0.65248754339782 32.065 > 7 39 S 0.67172363266826 0.57756203674828 0.09751245660218 32.065 > 8 40 S 0.67172363266826 0.57756203674828 0.59751245660218 32.065 > 8 41 S 0.67172363266826 0.92243796325172 0.02748754339782 32.065 > 9 42 S 0.67172363266826 0.92243796325172 0.52748754339782 32.065 > 9 43 S 0.92243796325172 0.32827636733174 0.47251245660218 32.065 > 10 44 S 0.92243796325172 0.32827636733174 0.97251245660218 32.065 > 10 45 S 0.82827636733174 0.57756203674828 0.27748754339782 32.065 > 11 46 S 0.82827636733174 0.57756203674828 0.77748754339782 32.065 > 11 47 S 0.42243796325172 0.67172363266826 0.40248754339782 32.065 > 12 48 S 0.42243796325172 0.67172363266826 0.90248754339782 32.065 > 12 *49 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 13 50 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 13 51 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 14 52 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 14 53 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 13 54 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 13 55 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 14 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0625414 0.0000000 0.0000000 0.0000000 8.0625414 0.0000000 0.0000000 0.0000000 7.8419432 -------------------------- Born effective charges -------------------------- 1 Pr 3.8379325 0.0000000 0.0000000 0.0000000 4.2560119 0.3784874 0.0000000 0.3630925 3.8707122 2 Pr 3.8379325 0.0000000 0.0000000 0.0000000 4.2560119 -0.3784874 0.0000000 -0.3630925 3.8707122 3 Pr 4.2560119 0.0000000 0.3784874 0.0000000 3.8379325 0.0000000 0.3630925 0.0000000 3.8707122 4 Pr 4.2560119 0.0000000 -0.3784874 0.0000000 3.8379325 0.0000000 -0.3630925 0.0000000 3.8707122 5 S -2.9513083 0.1232122 -0.2715560 0.1694218 -2.3133598 0.1597840 -0.3680960 0.0719318 -2.6423582 6 S -2.3133598 0.1694218 -0.1597840 0.1232122 -2.9513083 0.2715560 -0.0719318 0.3680960 -2.6423582 7 S -2.9513083 -0.1232122 0.2715560 -0.1694218 -2.3133598 0.1597840 0.3680960 0.0719318 -2.6423582 8 S -2.3133598 0.1694218 0.1597840 0.1232122 -2.9513083 -0.2715560 0.0719318 -0.3680960 -2.6423582 9 S -2.3133598 -0.1694218 -0.1597840 -0.1232122 -2.9513083 -0.2715560 -0.0719318 -0.3680960 -2.6423582 10 S -2.9513083 0.1232122 0.2715560 0.1694218 -2.3133598 -0.1597840 0.3680960 -0.0719318 -2.6423582 11 S -2.3133598 -0.1694218 0.1597840 -0.1232122 -2.9513083 0.2715560 0.0719318 0.3680960 -2.6423582 12 S -2.9513083 -0.1232122 -0.2715560 -0.1694218 -2.3133598 -0.1597840 -0.3680960 -0.0719318 -2.6423582 13 Sr 2.4353917 0.0875463 0.0000000 -0.0875463 2.4353917 0.0000000 0.0000000 0.0000000 2.8280084 14 Sr 2.4353917 -0.0875463 0.0000000 0.0875463 2.4353917 0.0000000 0.0000000 0.0000000 2.8280084 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.141 Solver_block: 200 / 240 - Time: 0.153 Solver_block: 240 / 240 - Time: 0.071 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.373 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 09:31:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.304976900000000 4.304976900000000 4.303046700000000 b 4.304976900000000 -4.304976900000000 4.303046700000000 c 4.304976900000000 4.304976900000000 -4.303046700000000 Atomic positions (fractional): 1 Pr 0.87500000000000 0.49706714620447 0.12206714620447 140.908 2 Pr 0.37500000000000 0.75293285379553 0.87793285379553 140.908 3 Pr 0.24706714620447 0.12500000000000 0.62206714620447 140.908 4 Pr 0.50293285379553 0.62500000000000 0.37793285379553 140.908 5 S 0.61674854587262 0.02258694995264 0.74928566941654 32.065 6 S 0.61746287645608 0.52330128053610 0.75071433058345 32.065 7 S 0.13325145412738 0.38253712354392 0.90583840408002 32.065 8 S 0.77258694995264 0.86674854587262 0.24928566941655 32.065 9 S 0.97741305004736 0.72669871946390 0.59416159591998 32.065 10 S 0.27330128053610 0.86746287645608 0.25071433058346 32.065 11 S 0.13253712354392 0.38325145412738 0.40583840408002 32.065 12 S 0.47669871946390 0.22741305004736 0.09416159591998 32.065 13 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.609953800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.609953800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.212186800000001 Atomic positions (fractional): 1 Pr 0.87206714620447 0.25000000000000 0.31250000000000 140.908 > 1 2 Pr 0.87206714620447 0.25000000000000 0.81250000000000 140.908 > 1 3 Pr 0.62793285379553 0.25000000000000 0.06250000000000 140.908 > 3 4 Pr 0.62793285379553 0.25000000000000 0.56250000000000 140.908 > 3 5 Pr 0.25000000000000 0.37206714620447 0.43750000000000 140.908 > 5 6 Pr 0.25000000000000 0.37206714620447 0.93750000000000 140.908 > 5 7 Pr 0.25000000000000 0.12793285379553 0.18750000000000 140.908 > 7 8 Pr 0.25000000000000 0.12793285379553 0.68750000000000 140.908 > 7 9 Pr 0.37206714620447 0.75000000000000 0.06250000000000 140.908 > 1 10 Pr 0.37206714620447 0.75000000000000 0.56250000000000 140.908 > 1 11 Pr 0.12793285379553 0.75000000000000 0.31250000000000 140.908 > 3 12 Pr 0.12793285379553 0.75000000000000 0.81250000000000 140.908 > 3 13 Pr 0.75000000000000 0.87206714620447 0.18750000000000 140.908 > 5 14 Pr 0.75000000000000 0.87206714620447 0.68750000000000 140.908 > 5 15 Pr 0.75000000000000 0.62793285379553 0.43750000000000 140.908 > 7 16 Pr 0.75000000000000 0.62793285379553 0.93750000000000 140.908 > 7 17 S 0.07756203674828 0.67172363266826 0.47251245660218 32.065 > 17 18 S 0.07756203674828 0.67172363266826 0.97251245660218 32.065 > 17 19 S 0.32827636733174 0.42243796325172 0.09751245660218 32.065 > 19 20 S 0.32827636733174 0.42243796325172 0.59751245660218 32.065 > 19 21 S 0.57756203674828 0.32827636733174 0.40248754339782 32.065 > 21 22 S 0.57756203674828 0.32827636733174 0.90248754339782 32.065 > 21 23 S 0.17172363266826 0.07756203674828 0.34751245660218 32.065 > 23 24 S 0.17172363266826 0.07756203674828 0.84751245660218 32.065 > 23 25 S 0.17172363266826 0.42243796325172 0.27748754339782 32.065 > 25 26 S 0.17172363266826 0.42243796325172 0.77748754339782 32.065 > 25 27 S 0.42243796325172 0.82827636733174 0.22251245660218 32.065 > 27 28 S 0.42243796325172 0.82827636733174 0.72251245660218 32.065 > 27 29 S 0.32827636733174 0.07756203674828 0.02748754339782 32.065 > 29 30 S 0.32827636733174 0.07756203674828 0.52748754339782 32.065 > 29 31 S 0.92243796325172 0.17172363266826 0.15248754339782 32.065 > 31 32 S 0.92243796325172 0.17172363266826 0.65248754339782 32.065 > 31 33 S 0.57756203674828 0.17172363266826 0.22251245660218 32.065 > 17 34 S 0.57756203674828 0.17172363266826 0.72251245660218 32.065 > 17 35 S 0.82827636733174 0.92243796325172 0.34751245660218 32.065 > 19 36 S 0.82827636733174 0.92243796325172 0.84751245660218 32.065 > 19 37 S 0.07756203674828 0.82827636733174 0.15248754339782 32.065 > 21 38 S 0.07756203674828 0.82827636733174 0.65248754339782 32.065 > 21 39 S 0.67172363266826 0.57756203674828 0.09751245660218 32.065 > 23 40 S 0.67172363266826 0.57756203674828 0.59751245660218 32.065 > 23 41 S 0.67172363266826 0.92243796325172 0.02748754339782 32.065 > 25 42 S 0.67172363266826 0.92243796325172 0.52748754339782 32.065 > 25 43 S 0.92243796325172 0.32827636733174 0.47251245660218 32.065 > 27 44 S 0.92243796325172 0.32827636733174 0.97251245660218 32.065 > 27 45 S 0.82827636733174 0.57756203674828 0.27748754339782 32.065 > 29 46 S 0.82827636733174 0.57756203674828 0.77748754339782 32.065 > 29 47 S 0.42243796325172 0.67172363266826 0.40248754339782 32.065 > 31 48 S 0.42243796325172 0.67172363266826 0.90248754339782 32.065 > 31 49 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 49 50 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 49 51 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 51 52 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 51 53 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 49 54 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 49 55 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 51 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0625414 0.0000000 0.0000000 0.0000000 8.0625414 0.0000000 0.0000000 0.0000000 7.8419432 -------------------------- Born effective charges -------------------------- 1 Pr 3.8379325 0.0000000 0.0000000 0.0000000 4.2560119 0.3784874 0.0000000 0.3630925 3.8707122 2 Pr 3.8379325 0.0000000 0.0000000 0.0000000 4.2560119 -0.3784874 0.0000000 -0.3630925 3.8707122 3 Pr 4.2560119 0.0000000 0.3784874 0.0000000 3.8379325 0.0000000 0.3630925 0.0000000 3.8707122 4 Pr 4.2560119 0.0000000 -0.3784874 0.0000000 3.8379325 0.0000000 -0.3630925 0.0000000 3.8707122 5 S -2.9513083 0.1232122 -0.2715560 0.1694218 -2.3133598 0.1597840 -0.3680960 0.0719318 -2.6423582 6 S -2.3133598 0.1694218 -0.1597840 0.1232122 -2.9513083 0.2715560 -0.0719318 0.3680960 -2.6423582 7 S -2.9513083 -0.1232122 0.2715560 -0.1694218 -2.3133598 0.1597840 0.3680960 0.0719318 -2.6423582 8 S -2.3133598 0.1694218 0.1597840 0.1232122 -2.9513083 -0.2715560 0.0719318 -0.3680960 -2.6423582 9 S -2.3133598 -0.1694218 -0.1597840 -0.1232122 -2.9513083 -0.2715560 -0.0719318 -0.3680960 -2.6423582 10 S -2.9513083 0.1232122 0.2715560 0.1694218 -2.3133598 -0.1597840 0.3680960 -0.0719318 -2.6423582 11 S -2.3133598 -0.1694218 0.1597840 -0.1232122 -2.9513083 0.2715560 0.0719318 0.3680960 -2.6423582 12 S -2.9513083 -0.1232122 -0.2715560 -0.1694218 -2.3133598 -0.1597840 -0.3680960 -0.0719318 -2.6423582 13 Sr 2.4353917 0.0875463 0.0000000 -0.0875463 2.4353917 0.0000000 0.0000000 0.0000000 2.8280084 14 Sr 2.4353917 -0.0875463 0.0000000 0.0875463 2.4353917 0.0000000 0.0000000 0.0000000 2.8280084 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 09:31:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:27]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.304976900000000 4.304976900000000 4.303046700000000 b 4.304976900000000 -4.304976900000000 4.303046700000000 c 4.304976900000000 4.304976900000000 -4.303046700000000 Atomic positions (fractional): 1 Pr 0.87500000000000 0.49706714620447 0.12206714620447 140.908 2 Pr 0.37500000000000 0.75293285379553 0.87793285379553 140.908 3 Pr 0.24706714620447 0.12500000000000 0.62206714620447 140.908 4 Pr 0.50293285379553 0.62500000000000 0.37793285379553 140.908 5 S 0.61674854587262 0.02258694995264 0.74928566941654 32.065 6 S 0.61746287645608 0.52330128053610 0.75071433058345 32.065 7 S 0.13325145412738 0.38253712354392 0.90583840408002 32.065 8 S 0.77258694995264 0.86674854587262 0.24928566941655 32.065 9 S 0.97741305004736 0.72669871946390 0.59416159591998 32.065 10 S 0.27330128053610 0.86746287645608 0.25071433058346 32.065 11 S 0.13253712354392 0.38325145412738 0.40583840408002 32.065 12 S 0.47669871946390 0.22741305004736 0.09416159591998 32.065 13 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.609953800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.609953800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.212186800000001 Atomic positions (fractional): 1 Pr 0.87206714620447 0.25000000000000 0.31250000000000 140.908 > 1 2 Pr 0.87206714620447 0.25000000000000 0.81250000000000 140.908 > 1 3 Pr 0.62793285379553 0.25000000000000 0.06250000000000 140.908 > 3 4 Pr 0.62793285379553 0.25000000000000 0.56250000000000 140.908 > 3 5 Pr 0.25000000000000 0.37206714620447 0.43750000000000 140.908 > 5 6 Pr 0.25000000000000 0.37206714620447 0.93750000000000 140.908 > 5 7 Pr 0.25000000000000 0.12793285379553 0.18750000000000 140.908 > 7 8 Pr 0.25000000000000 0.12793285379553 0.68750000000000 140.908 > 7 9 Pr 0.37206714620447 0.75000000000000 0.06250000000000 140.908 > 1 10 Pr 0.37206714620447 0.75000000000000 0.56250000000000 140.908 > 1 11 Pr 0.12793285379553 0.75000000000000 0.31250000000000 140.908 > 3 12 Pr 0.12793285379553 0.75000000000000 0.81250000000000 140.908 > 3 13 Pr 0.75000000000000 0.87206714620447 0.18750000000000 140.908 > 5 14 Pr 0.75000000000000 0.87206714620447 0.68750000000000 140.908 > 5 15 Pr 0.75000000000000 0.62793285379553 0.43750000000000 140.908 > 7 16 Pr 0.75000000000000 0.62793285379553 0.93750000000000 140.908 > 7 17 S 0.07756203674828 0.67172363266826 0.47251245660218 32.065 > 17 18 S 0.07756203674828 0.67172363266826 0.97251245660218 32.065 > 17 19 S 0.32827636733174 0.42243796325172 0.09751245660218 32.065 > 19 20 S 0.32827636733174 0.42243796325172 0.59751245660218 32.065 > 19 21 S 0.57756203674828 0.32827636733174 0.40248754339782 32.065 > 21 22 S 0.57756203674828 0.32827636733174 0.90248754339782 32.065 > 21 23 S 0.17172363266826 0.07756203674828 0.34751245660218 32.065 > 23 24 S 0.17172363266826 0.07756203674828 0.84751245660218 32.065 > 23 25 S 0.17172363266826 0.42243796325172 0.27748754339782 32.065 > 25 26 S 0.17172363266826 0.42243796325172 0.77748754339782 32.065 > 25 27 S 0.42243796325172 0.82827636733174 0.22251245660218 32.065 > 27 28 S 0.42243796325172 0.82827636733174 0.72251245660218 32.065 > 27 29 S 0.32827636733174 0.07756203674828 0.02748754339782 32.065 > 29 30 S 0.32827636733174 0.07756203674828 0.52748754339782 32.065 > 29 31 S 0.92243796325172 0.17172363266826 0.15248754339782 32.065 > 31 32 S 0.92243796325172 0.17172363266826 0.65248754339782 32.065 > 31 33 S 0.57756203674828 0.17172363266826 0.22251245660218 32.065 > 17 34 S 0.57756203674828 0.17172363266826 0.72251245660218 32.065 > 17 35 S 0.82827636733174 0.92243796325172 0.34751245660218 32.065 > 19 36 S 0.82827636733174 0.92243796325172 0.84751245660218 32.065 > 19 37 S 0.07756203674828 0.82827636733174 0.15248754339782 32.065 > 21 38 S 0.07756203674828 0.82827636733174 0.65248754339782 32.065 > 21 39 S 0.67172363266826 0.57756203674828 0.09751245660218 32.065 > 23 40 S 0.67172363266826 0.57756203674828 0.59751245660218 32.065 > 23 41 S 0.67172363266826 0.92243796325172 0.02748754339782 32.065 > 25 42 S 0.67172363266826 0.92243796325172 0.52748754339782 32.065 > 25 43 S 0.92243796325172 0.32827636733174 0.47251245660218 32.065 > 27 44 S 0.92243796325172 0.32827636733174 0.97251245660218 32.065 > 27 45 S 0.82827636733174 0.57756203674828 0.27748754339782 32.065 > 29 46 S 0.82827636733174 0.57756203674828 0.77748754339782 32.065 > 29 47 S 0.42243796325172 0.67172363266826 0.40248754339782 32.065 > 31 48 S 0.42243796325172 0.67172363266826 0.90248754339782 32.065 > 31 49 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 49 50 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 49 51 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 51 52 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 51 53 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 49 54 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 49 55 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 51 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0625414 0.0000000 0.0000000 0.0000000 8.0625414 0.0000000 0.0000000 0.0000000 7.8419432 -------------------------- Born effective charges -------------------------- 1 Pr 3.8379325 0.0000000 0.0000000 0.0000000 4.2560119 0.3784874 0.0000000 0.3630925 3.8707122 2 Pr 3.8379325 0.0000000 0.0000000 0.0000000 4.2560119 -0.3784874 0.0000000 -0.3630925 3.8707122 3 Pr 4.2560119 0.0000000 0.3784874 0.0000000 3.8379325 0.0000000 0.3630925 0.0000000 3.8707122 4 Pr 4.2560119 0.0000000 -0.3784874 0.0000000 3.8379325 0.0000000 -0.3630925 0.0000000 3.8707122 5 S -2.9513083 0.1232122 -0.2715560 0.1694218 -2.3133598 0.1597840 -0.3680960 0.0719318 -2.6423582 6 S -2.3133598 0.1694218 -0.1597840 0.1232122 -2.9513083 0.2715560 -0.0719318 0.3680960 -2.6423582 7 S -2.9513083 -0.1232122 0.2715560 -0.1694218 -2.3133598 0.1597840 0.3680960 0.0719318 -2.6423582 8 S -2.3133598 0.1694218 0.1597840 0.1232122 -2.9513083 -0.2715560 0.0719318 -0.3680960 -2.6423582 9 S -2.3133598 -0.1694218 -0.1597840 -0.1232122 -2.9513083 -0.2715560 -0.0719318 -0.3680960 -2.6423582 10 S -2.9513083 0.1232122 0.2715560 0.1694218 -2.3133598 -0.1597840 0.3680960 -0.0719318 -2.6423582 11 S -2.3133598 -0.1694218 0.1597840 -0.1232122 -2.9513083 0.2715560 0.0719318 0.3680960 -2.6423582 12 S -2.9513083 -0.1232122 -0.2715560 -0.1694218 -2.3133598 -0.1597840 -0.3680960 -0.0719318 -2.6423582 13 Sr 2.4353917 0.0875463 0.0000000 -0.0875463 2.4353917 0.0000000 0.0000000 0.0000000 2.8280084 14 Sr 2.4353917 -0.0875463 0.0000000 0.0875463 2.4353917 0.0000000 0.0000000 0.0000000 2.8280084 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 321, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.767 ( -0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 -0.000 0.000) 0.000 2.972 ( 0.000 -0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.000 0.000 0.000) 0.000 3.330 ( -0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.052 ( -0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 -0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.324 ( -0.000 -0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.667 ( -0.000 0.000 0.000) 0.000 5.737 ( 0.000 -0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 -0.000 0.000) 0.000 5.847 ( -0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.469 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.773 ( 0.000 -0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 7.301 ( -0.000 -0.000 0.000) 0.000 7.433 ( 0.000 0.000 0.000) 0.000 7.792 ( 0.000 0.000 0.000) 0.000 7.850 ( -0.000 0.000 0.000) 0.000 8.332 ( 0.000 0.000 0.000) 0.000 8.407 ( -0.000 -0.000 0.000) 0.000 8.407 ( -0.000 0.000 0.000) 0.000 8.693 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 16.812 19.926) 26.071 0.589 ( -0.000 20.240 19.243) 27.928 1.008 ( -0.000 30.170 37.639) 48.238 2.548 ( 0.000 -3.723 -3.278) 4.960 2.749 ( 0.000 -2.659 -0.788) 2.773 2.772 ( 0.000 -0.107 -0.346) 0.363 2.813 ( -0.000 -0.372 3.955) 3.972 2.937 ( 0.000 1.467 -3.630) 3.915 3.057 ( -0.000 -0.143 4.687) 4.689 3.297 ( 0.000 -2.234 -2.810) 3.590 3.335 ( 0.000 1.338 -3.698) 3.933 3.600 ( 0.000 0.696 -11.132) 11.154 3.900 ( 0.000 -7.092 -2.797) 7.624 3.950 ( 0.000 -3.126 -7.940) 8.533 4.146 ( -0.000 6.761 4.998) 8.408 4.315 ( -0.000 0.513 3.803) 3.837 4.325 ( -0.000 1.147 4.547) 4.689 4.390 ( 0.000 -3.531 0.726) 3.605 5.243 ( -0.000 -2.560 2.826) 3.813 5.480 ( 0.000 -2.521 -2.653) 3.660 5.591 ( 0.000 3.634 -8.500) 9.244 5.668 ( -0.000 -2.730 2.424) 3.651 5.692 ( -0.000 2.968 3.641) 4.697 5.768 ( -0.000 0.777 3.519) 3.604 5.780 ( -0.000 1.342 3.160) 3.434 5.833 ( -0.000 -2.327 1.807) 2.946 5.918 ( 0.000 5.135 -6.329) 8.150 6.433 ( 0.000 -2.015 -2.283) 3.045 6.587 ( 0.000 -5.596 -1.106) 5.704 6.630 ( 0.000 -3.134 0.780) 3.229 6.827 ( -0.000 7.616 0.755) 7.654 6.981 ( -0.000 1.303 2.751) 3.044 7.049 ( -0.000 10.451 0.334) 10.456 7.332 ( -0.000 3.440 0.088) 3.441 7.435 ( -0.000 0.187 0.224) 0.292 7.774 ( 0.000 -0.770 -1.765) 1.926 7.832 ( 0.000 -0.135 -2.146) 2.150 8.318 ( 0.000 -0.908 -1.426) 1.690 8.388 ( 0.000 -1.572 -0.556) 1.668 8.396 ( 0.000 -0.750 -0.425) 0.863 8.581 ( 0.000 -16.038 7.765) 17.819 8.747 ( -0.000 1.937 0.644) 2.042 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 15.791 18.362) 24.218 1.138 ( -0.000 18.258 17.257) 25.123 1.940 ( -0.000 26.574 32.224) 41.768 2.445 ( 0.000 -5.443 -0.886) 5.515 2.674 ( 0.000 -5.225 -3.010) 6.030 2.744 ( 0.000 -1.789 -1.145) 2.124 2.855 ( -0.000 -0.466 1.711) 1.773 2.924 ( 0.000 1.081 -1.403) 1.771 3.056 ( 0.000 -1.995 -2.772) 3.415 3.241 ( -0.000 0.319 1.633) 1.664 3.282 ( 0.000 -0.274 -3.375) 3.386 3.536 ( 0.000 4.907 -7.010) 8.556 3.728 ( 0.000 -5.857 -6.995) 9.123 3.801 ( 0.000 -0.781 -6.115) 6.164 4.240 ( 0.000 -4.455 0.653) 4.503 4.264 ( 0.000 -2.742 -2.333) 3.600 4.392 ( -0.000 1.064 1.939) 2.212 4.428 ( -0.000 1.968 3.093) 3.666 5.240 ( 0.000 -3.648 2.309) 4.317 5.390 ( 0.000 -4.543 -1.557) 4.803 5.523 ( 0.000 1.825 -5.798) 6.079 5.658 ( -0.000 -2.784 2.194) 3.545 5.770 ( -0.000 -0.526 2.896) 2.943 5.807 ( -0.000 -1.875 2.764) 3.340 5.863 ( -0.000 0.600 0.722) 0.939 5.881 ( -0.000 4.500 4.990) 6.719 5.921 ( -0.000 1.728 3.143) 3.587 6.364 ( 0.000 -2.456 -2.370) 3.413 6.485 ( 0.000 -4.599 -2.191) 5.095 6.624 ( -0.000 -0.912 2.383) 2.551 6.947 ( -0.000 6.673 1.567) 6.854 7.065 ( -0.000 3.203 3.988) 5.115 7.234 ( -0.000 11.255 1.993) 11.430 7.363 ( 0.000 1.381 -1.957) 2.396 7.467 ( -0.000 2.614 2.421) 3.563 7.714 ( 0.000 -1.800 -3.831) 4.233 7.796 ( 0.000 0.652 -2.887) 2.960 8.248 ( 0.000 -5.329 -1.898) 5.657 8.361 ( 0.000 -1.251 -0.609) 1.392 8.383 ( 0.000 -0.047 -0.228) 0.233 8.450 ( 0.000 -11.015 1.845) 11.168 8.760 ( 0.000 1.319 -2.050) 2.437 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.000 12.996 15.198) 19.997 1.599 ( -0.000 14.354 12.514) 19.043 2.326 ( 0.000 -5.283 -0.495) 5.306 2.480 ( 0.000 -8.585 -8.743) 12.253 2.640 ( -0.000 8.629 4.061) 9.536 2.726 ( -0.000 2.488 10.690) 10.975 2.818 ( 0.000 -1.193 0.649) 1.358 2.925 ( -0.000 0.768 1.066) 1.314 3.102 ( -0.000 4.482 5.021) 6.731 3.237 ( 0.000 0.659 -2.641) 2.722 3.330 ( -0.000 5.386 4.716) 7.159 3.472 ( 0.000 0.465 -4.909) 4.931 3.547 ( 0.000 -4.685 -6.313) 7.861 3.794 ( -0.000 5.390 -0.922) 5.468 4.106 ( 0.000 -7.303 -9.652) 12.104 4.118 ( 0.000 -8.479 -2.887) 8.957 4.435 ( -0.000 0.286 2.117) 2.136 4.477 ( -0.000 0.543 1.115) 1.241 5.200 ( 0.000 -3.077 -0.165) 3.082 5.335 ( 0.000 -2.714 1.147) 2.946 5.478 ( 0.000 1.222 -3.387) 3.601 5.661 ( -0.000 -0.526 1.635) 1.718 5.776 ( 0.000 -1.134 0.652) 1.308 5.786 ( 0.000 -2.900 -0.418) 2.931 5.902 ( -0.000 -0.142 4.473) 4.476 5.972 ( -0.000 1.107 1.578) 1.928 6.048 ( -0.000 4.988 4.429) 6.670 6.306 ( 0.000 -3.345 0.412) 3.370 6.401 ( 0.000 -0.782 -3.594) 3.678 6.656 ( -0.000 0.668 1.411) 1.561 7.073 ( -0.000 5.659 3.217) 6.509 7.180 ( -0.000 3.850 4.550) 5.960 7.326 ( 0.000 -1.380 -2.261) 2.649 7.372 ( -0.000 3.008 0.249) 3.018 7.568 ( -0.000 3.588 3.477) 4.996 7.634 ( 0.000 0.293 -3.762) 3.773 7.777 ( 0.000 3.252 -3.048) 4.457 8.124 ( 0.000 -8.737 -0.368) 8.745 8.289 ( 0.000 -6.051 -1.595) 6.258 8.366 ( 0.000 0.326 -1.668) 1.700 8.398 ( -0.000 -0.084 1.551) 1.554 8.733 ( 0.000 -0.074 -2.353) 2.354 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -0.000 0.000 0.000) 0.000 1.839 ( -0.000 0.000 0.000) 0.000 2.247 ( -0.000 0.000 0.000) 0.000 2.300 ( -0.000 0.000 0.000) 0.000 2.613 ( -0.000 0.000 0.000) 0.000 2.797 ( -0.000 0.000 0.000) 0.000 2.876 ( 0.000 -0.000 -0.000) 0.000 3.007 ( -0.000 0.000 0.000) 0.000 3.203 ( 0.000 -0.000 -0.000) 0.000 3.203 ( -0.000 0.000 0.000) 0.000 3.389 ( -0.000 0.000 0.000) 0.000 3.434 ( -0.000 0.000 0.000) 0.000 3.677 ( 0.000 -0.000 -0.000) 0.000 3.768 ( -0.000 0.000 0.000) 0.000 3.856 ( -0.000 -0.000 0.000) 0.000 4.029 ( -0.000 0.000 0.000) 0.000 4.453 ( -0.000 0.000 0.000) 0.000 4.486 ( -0.000 0.000 0.000) 0.000 5.173 ( -0.000 0.000 0.000) 0.000 5.326 ( -0.000 0.000 0.000) 0.000 5.462 ( -0.000 0.000 0.000) 0.000 5.678 ( -0.000 -0.000 0.000) 0.000 5.745 ( -0.000 0.000 0.000) 0.000 5.776 ( -0.000 0.000 0.000) 0.000 5.944 ( -0.000 0.000 0.000) 0.000 5.982 ( -0.000 0.000 0.000) 0.000 6.131 ( 0.000 -0.000 0.000) 0.000 6.278 ( -0.000 0.000 0.000) 0.000 6.369 ( -0.000 0.000 0.000) 0.000 6.671 ( -0.000 0.000 0.000) 0.000 7.161 ( -0.000 0.000 0.000) 0.000 7.269 ( -0.000 0.000 0.000) 0.000 7.299 ( -0.000 0.000 0.000) 0.000 7.340 ( -0.000 0.000 0.000) 0.000 7.592 ( -0.000 0.000 0.000) 0.000 7.649 ( -0.000 0.000 0.000) 0.000 7.802 ( -0.000 0.000 0.000) 0.000 8.032 ( -0.000 0.000 0.000) 0.000 8.223 ( -0.000 0.000 0.000) 0.000 8.358 ( -0.000 0.000 0.000) 0.000 8.414 ( -0.000 0.000 0.000) 0.000 8.711 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 10.004 10.004 21.127) 25.427 0.980 ( 11.477 11.477 20.107) 25.840 1.728 ( 15.170 15.170 38.544) 44.113 2.487 ( -2.385 -2.385 -1.436) 3.666 2.720 ( -2.209 -2.209 -1.869) 3.641 2.760 ( -0.154 -0.154 -0.581) 0.621 2.876 ( -0.743 -0.743 -2.999) 3.177 2.885 ( 0.334 0.334 4.067) 4.094 3.062 ( -4.261 -4.261 -3.158) 6.803 3.239 ( -0.606 -0.606 0.853) 1.209 3.312 ( 2.558 2.558 -4.867) 6.064 3.482 ( 3.401 3.401 -6.532) 8.111 3.791 ( -2.091 -2.091 -7.385) 7.955 3.792 ( -1.799 -1.799 -9.962) 10.282 4.261 ( 0.996 0.996 5.674) 5.846 4.299 ( -3.756 -3.756 -4.219) 6.783 4.392 ( 0.784 0.784 1.236) 1.660 4.402 ( 1.283 1.283 4.020) 4.411 5.278 ( -2.440 -2.440 3.944) 5.240 5.418 ( -2.147 -2.147 -3.130) 4.361 5.489 ( 0.128 0.128 -5.259) 5.262 5.703 ( -3.051 -3.051 3.960) 5.856 5.747 ( -0.253 -0.253 3.824) 3.840 5.813 ( -1.886 -1.886 2.698) 3.794 5.847 ( 1.608 1.608 4.155) 4.736 5.876 ( 0.036 0.036 4.159) 4.159 5.899 ( 1.233 1.233 1.491) 2.295 6.383 ( -0.367 -0.367 -3.894) 3.928 6.543 ( -4.091 -4.091 -0.387) 5.799 6.616 ( -1.616 -1.616 -0.617) 2.367 6.883 ( 3.701 3.701 3.325) 6.201 7.071 ( 3.307 3.307 2.815) 5.459 7.129 ( 7.356 7.356 4.303) 11.257 7.345 ( 2.158 2.158 -1.362) 3.342 7.454 ( 1.138 1.138 1.781) 2.400 7.728 ( -0.175 -0.175 -4.425) 4.431 7.793 ( 0.331 0.331 -3.116) 3.151 8.273 ( -0.171 -0.171 -4.139) 4.146 8.371 ( -0.918 -0.918 -1.069) 1.681 8.378 ( -0.397 -0.397 -0.703) 0.900 8.643 ( -6.331 -6.331 0.540) 8.969 8.668 ( -1.718 -1.718 -0.279) 2.445 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 7.216 10.701 18.833) 22.831 1.436 ( 5.739 12.955 16.490) 21.741 2.321 ( 0.984 5.323 5.456) 7.686 2.544 ( 3.695 2.667 14.101) 14.819 2.600 ( -1.860 -5.913 -4.161) 7.466 2.750 ( 1.804 -1.946 2.057) 3.357 2.828 ( -3.755 0.349 -0.296) 3.783 2.902 ( 1.006 -2.324 -0.769) 2.647 3.002 ( -3.473 4.710 2.114) 6.222 3.258 ( 3.681 1.414 -3.473) 5.255 3.290 ( -0.206 1.672 1.287) 2.120 3.470 ( 3.232 2.275 -3.498) 5.278 3.622 ( 1.755 -2.286 -8.274) 8.761 3.711 ( -1.715 3.202 -2.837) 4.609 4.156 ( -2.383 -3.916 -6.673) 8.095 4.260 ( 1.130 -6.674 -1.955) 7.046 4.410 ( -2.141 1.148 -0.065) 2.430 4.468 ( 0.628 0.703 2.561) 2.729 5.264 ( -0.175 -4.990 1.182) 5.131 5.351 ( -2.996 -1.806 -1.499) 3.806 5.436 ( -3.030 -0.450 -1.531) 3.425 5.693 ( -1.633 -3.998 2.921) 5.214 5.780 ( -1.198 -2.969 1.824) 3.685 5.819 ( -2.058 -1.562 2.200) 3.394 5.876 ( -2.898 0.385 1.892) 3.483 5.939 ( -1.078 0.194 3.060) 3.250 6.012 ( 2.031 2.522 6.362) 7.138 6.327 ( 0.385 0.442 -3.086) 3.141 6.458 ( 0.498 -5.103 -1.419) 5.319 6.604 ( -3.965 1.114 -0.668) 4.173 7.011 ( 3.041 5.473 4.644) 7.795 7.161 ( 3.518 3.133 3.524) 5.883 7.319 ( 5.359 6.705 2.687) 8.994 7.346 ( 1.958 2.840 -0.779) 3.536 7.522 ( 1.602 3.181 3.048) 4.688 7.642 ( 0.559 -0.191 -6.355) 6.383 7.758 ( 0.991 1.114 -3.068) 3.411 8.194 ( -0.606 -2.109 -4.132) 4.679 8.345 ( -0.372 -0.870 -0.587) 1.114 8.369 ( -0.571 -0.063 -0.357) 0.676 8.480 ( 0.980 -10.883 -0.753) 10.953 8.674 ( -6.106 1.640 -2.146) 6.677 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 4.711 6.507 9.909) 12.756 1.798 ( 4.253 7.721 11.569) 14.545 2.309 ( -1.751 -4.202 -0.003) 4.552 2.341 ( -0.448 -8.166 -9.090) 12.228 2.594 ( 0.871 1.151 -4.780) 4.993 2.772 ( -4.067 1.544 0.303) 4.361 2.847 ( -2.078 -2.372 -0.785) 3.250 3.002 ( -3.029 0.769 6.150) 6.899 3.178 ( 2.772 3.667 3.970) 6.074 3.234 ( 4.546 0.787 -1.738) 4.930 3.370 ( 1.890 5.831 -0.219) 6.134 3.469 ( 3.009 0.671 -3.321) 4.532 3.561 ( 4.398 7.125 9.592) 12.733 3.788 ( -2.091 4.164 2.855) 5.464 3.969 ( 2.065 -9.798 -9.789) 14.003 4.064 ( -1.099 -7.627 -3.373) 8.411 4.416 ( -3.923 2.134 -2.473) 5.105 4.492 ( 0.592 -0.865 1.115) 1.531 5.205 ( 0.559 -3.390 0.371) 3.456 5.312 ( -2.354 -0.525 -1.740) 2.974 5.430 ( -4.662 -1.029 1.891) 5.135 5.686 ( -3.614 -1.899 1.867) 4.489 5.733 ( -0.613 -4.303 0.389) 4.364 5.813 ( 0.542 -1.434 0.326) 1.568 5.925 ( -3.763 0.617 1.227) 4.006 5.951 ( -2.818 -1.019 0.406) 3.024 6.112 ( 0.739 1.548 2.975) 3.434 6.306 ( -0.525 -1.098 -1.041) 1.601 6.388 ( 3.397 -0.874 -0.473) 3.539 6.615 ( -5.499 1.291 -0.561) 5.677 7.149 ( 3.959 4.490 2.649) 6.546 7.261 ( 1.921 3.893 2.861) 5.199 7.320 ( 2.313 -0.669 -0.591) 2.479 7.394 ( 4.257 -1.249 -3.094) 5.408 7.575 ( 2.768 3.933 -2.225) 5.299 7.648 ( 1.353 3.461 2.304) 4.372 7.747 ( 2.046 4.720 -2.372) 5.664 8.105 ( -0.877 -4.935 -1.142) 5.141 8.266 ( 0.880 -5.988 -2.484) 6.542 8.363 ( 0.175 -0.265 0.888) 0.943 8.400 ( -1.477 -0.780 0.489) 1.740 8.663 ( -5.132 1.227 -1.553) 5.500 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 4.723 -10.184 -8.801) 14.264 1.828 ( 4.359 -12.001 -5.490) 13.898 2.237 ( -0.838 4.366 -0.457) 4.469 2.368 ( -0.147 6.013 7.823) 9.868 2.618 ( -1.978 4.532 1.085) 5.063 2.766 ( -3.373 -0.913 -1.965) 4.009 2.838 ( -1.558 0.853 0.494) 1.843 2.961 ( 0.250 -6.868 -5.083) 8.548 3.151 ( 1.540 -2.835 -6.002) 6.814 3.260 ( 3.063 1.565 2.272) 4.122 3.405 ( 0.956 0.849 -1.164) 1.730 3.495 ( 4.418 3.356 2.521) 6.094 3.563 ( 3.039 -10.163 -7.609) 13.055 3.856 ( -1.425 -4.354 2.947) 5.447 3.969 ( 3.392 11.226 10.420) 15.688 4.029 ( -2.455 3.122 4.345) 5.886 4.404 ( -3.368 2.841 -3.965) 5.928 4.483 ( 0.114 -1.183 -0.147) 1.197 5.188 ( 0.688 -0.611 1.047) 1.394 5.288 ( -2.032 1.327 -2.140) 3.235 5.452 ( -5.325 -1.389 3.281) 6.407 5.659 ( -4.889 -1.295 -1.410) 5.250 5.723 ( -0.244 -0.812 2.507) 2.647 5.796 ( 0.518 -0.250 -0.700) 0.906 5.889 ( -1.814 -0.515 -3.476) 3.955 5.955 ( -3.615 -0.929 -0.040) 3.733 6.118 ( 0.061 -3.616 -1.308) 3.846 6.278 ( 2.199 1.461 -0.542) 2.696 6.406 ( 1.021 0.429 1.712) 2.039 6.617 ( -5.100 0.395 -1.283) 5.274 7.164 ( 3.543 -2.422 -2.964) 5.215 7.248 ( 1.658 -2.483 -3.473) 4.580 7.342 ( 3.653 -1.288 1.605) 4.193 7.383 ( 3.461 5.157 1.359) 6.358 7.614 ( 1.981 -0.106 -0.686) 2.099 7.643 ( 2.360 0.703 -1.297) 2.783 7.832 ( 1.725 1.582 1.727) 2.909 8.028 ( 0.458 -0.041 -0.917) 1.026 8.222 ( -0.496 3.288 -0.748) 3.408 8.378 ( -0.356 -1.113 1.533) 1.928 8.393 ( -0.827 -0.584 0.528) 1.142 8.681 ( -5.049 1.613 1.021) 5.397 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 7.124 -16.557 -12.941) 22.189 1.456 ( 6.137 -18.260 -12.491) 22.959 2.309 ( -0.694 -0.818 -2.695) 2.901 2.410 ( 5.171 -12.411 -15.915) 20.834 2.614 ( 1.452 1.584 5.170) 5.599 2.719 ( 0.057 2.839 0.070) 2.841 2.815 ( -2.855 2.093 0.147) 3.544 2.906 ( -1.728 0.049 2.201) 2.799 3.019 ( -3.247 -2.294 -2.417) 4.653 3.281 ( 1.402 -3.738 -2.207) 4.562 3.323 ( 5.629 0.999 2.197) 6.124 3.546 ( -1.767 2.664 4.982) 5.919 3.656 ( 2.398 6.075 4.727) 8.063 3.806 ( -1.234 -4.497 2.109) 5.118 4.135 ( -2.150 6.539 2.059) 7.185 4.233 ( 1.620 3.849 5.352) 6.788 4.391 ( -1.410 2.197 -2.605) 3.688 4.450 ( -0.018 -1.624 -1.858) 2.468 5.201 ( -0.173 1.066 -0.588) 1.230 5.308 ( -1.277 4.522 -0.019) 4.699 5.481 ( -6.566 -0.598 2.757) 7.147 5.640 ( -2.516 0.255 -0.262) 2.543 5.734 ( -2.115 0.753 -1.051) 2.479 5.775 ( -1.438 -0.061 -2.694) 3.055 5.869 ( 0.224 0.211 1.532) 1.562 5.912 ( -2.552 -1.637 -2.384) 3.857 5.996 ( 2.248 -6.303 -3.944) 7.768 6.326 ( 1.486 3.351 1.307) 3.892 6.443 ( -0.407 1.319 1.825) 2.288 6.586 ( -3.057 0.767 -3.453) 4.675 7.050 ( 1.680 -6.424 -2.268) 7.017 7.166 ( 4.583 -3.292 -2.026) 5.995 7.358 ( 1.999 -1.069 0.869) 2.427 7.419 ( 4.635 -3.322 1.028) 5.794 7.529 ( 1.903 -3.562 -2.844) 4.939 7.686 ( 0.211 1.619 2.139) 2.691 7.825 ( 1.002 -2.981 2.457) 3.991 8.111 ( 0.837 11.757 -3.005) 12.163 8.287 ( -0.907 6.295 -1.503) 6.535 8.367 ( -1.954 -0.759 0.365) 2.128 8.422 ( 2.189 0.035 3.169) 3.851 8.718 ( -6.003 0.093 1.641) 6.224 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 11.738 -18.807 -11.053) 24.772 0.979 ( 9.932 -20.713 -12.818) 26.305 1.648 ( 16.404 -34.301 -19.873) 42.902 2.448 ( -2.879 6.516 1.266) 7.235 2.696 ( -0.520 3.024 0.464) 3.104 2.766 ( 1.112 0.988 1.103) 1.852 2.826 ( 1.006 0.917 -2.432) 2.787 2.921 ( -5.085 -0.390 2.915) 5.875 3.022 ( -3.261 1.156 -1.596) 3.810 3.254 ( 0.044 0.502 2.452) 2.503 3.391 ( 5.875 0.991 3.433) 6.876 3.614 ( -2.618 -2.054 4.478) 5.579 3.786 ( -0.487 5.245 1.357) 5.440 3.863 ( -2.937 4.902 4.787) 7.454 4.228 ( 0.125 3.183 -0.721) 3.266 4.266 ( -0.444 -1.741 0.158) 1.804 4.362 ( 0.754 -1.453 -3.701) 4.046 4.402 ( 1.130 -1.208 -0.818) 1.846 5.202 ( -1.022 1.800 -1.631) 2.635 5.405 ( -1.732 5.388 1.774) 5.931 5.525 ( -5.799 3.415 1.323) 6.859 5.642 ( -3.301 -0.727 0.312) 3.394 5.722 ( 0.189 -0.538 -1.170) 1.301 5.750 ( -2.503 1.938 -1.638) 3.564 5.820 ( 0.015 -1.366 -4.339) 4.549 5.835 ( 1.902 -4.926 -3.210) 6.180 5.964 ( 0.789 -0.361 6.426) 6.484 6.395 ( 0.360 2.976 1.363) 3.293 6.496 ( -2.716 2.823 1.174) 4.090 6.571 ( -1.246 3.392 -1.921) 4.092 6.928 ( 0.653 -6.734 -1.189) 6.870 7.094 ( 7.656 -3.494 -0.930) 8.467 7.261 ( 4.038 -12.341 1.353) 13.056 7.395 ( 1.574 -2.520 0.611) 3.033 7.460 ( 2.336 -1.960 -0.759) 3.142 7.740 ( -1.019 2.740 0.301) 2.939 7.835 ( 0.524 -0.456 1.733) 1.867 8.224 ( -0.372 10.172 -4.291) 11.046 8.344 ( -0.988 4.189 -0.889) 4.395 8.373 ( -1.887 0.360 0.509) 1.988 8.484 ( 5.040 4.475 0.578) 6.764 8.713 ( -8.069 -3.200 0.431) 8.691 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 18.380 -18.380 0.000) 25.993 0.555 ( 18.913 -18.913 0.000) 26.747 0.959 ( 32.343 -32.343 0.000) 45.741 2.544 ( -4.301 4.301 -0.000) 6.083 2.735 ( -2.012 2.012 -0.000) 2.845 2.773 ( 0.497 -0.497 0.000) 0.703 2.805 ( 0.898 -0.898 0.000) 1.270 2.971 ( -1.427 1.427 -0.000) 2.018 2.992 ( -0.342 0.342 -0.000) 0.484 3.301 ( -1.669 1.669 -0.000) 2.360 3.404 ( 2.944 -2.944 0.000) 4.163 3.681 ( -3.468 3.468 -0.000) 4.905 3.850 ( -3.592 3.592 -0.000) 5.080 3.988 ( -4.527 4.527 -0.000) 6.402 4.174 ( 5.642 -5.642 0.000) 7.979 4.276 ( -2.225 2.225 -0.000) 3.146 4.297 ( 2.307 -2.307 0.000) 3.263 4.368 ( 1.995 -1.995 0.000) 2.822 5.212 ( -1.309 1.309 -0.000) 1.852 5.479 ( -2.853 2.853 -0.000) 4.034 5.620 ( -4.806 4.806 -0.000) 6.796 5.633 ( -1.719 1.719 -0.000) 2.431 5.685 ( 2.653 -2.653 0.000) 3.751 5.745 ( 1.765 -1.765 0.000) 2.497 5.749 ( 0.115 -0.115 0.000) 0.163 5.813 ( -2.008 2.008 -0.000) 2.839 6.042 ( -0.807 0.807 -0.000) 1.141 6.440 ( -1.490 1.490 -0.000) 2.107 6.557 ( -4.245 4.245 -0.000) 6.004 6.614 ( -2.734 2.734 -0.000) 3.867 6.838 ( 3.302 -3.302 0.000) 4.669 7.039 ( 4.923 -4.923 0.000) 6.962 7.101 ( 8.766 -8.766 0.000) 12.397 7.353 ( 2.810 -2.810 0.000) 3.973 7.441 ( 0.830 -0.830 0.000) 1.173 7.770 ( -1.522 1.522 -0.000) 2.153 7.848 ( -0.051 0.051 -0.000) 0.073 8.278 ( -3.349 3.349 -0.000) 4.737 8.383 ( -1.261 1.261 -0.000) 1.783 8.387 ( -1.371 1.371 -0.000) 1.938 8.534 ( 0.953 -0.953 0.000) 1.348 8.669 ( -1.592 1.592 -0.000) 2.252 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 6.969 6.969 10.822) 14.637 1.773 ( 8.012 8.012 17.265) 20.651 2.317 ( -1.847 -1.847 -0.726) 2.711 2.419 ( -5.279 -5.279 -9.785) 12.308 2.644 ( -3.535 -3.535 -7.268) 8.822 2.666 ( 1.275 1.275 -0.279) 1.824 2.903 ( -3.822 -3.822 4.243) 6.871 2.912 ( -1.730 -1.730 -0.028) 2.446 3.181 ( 7.686 7.686 10.637) 15.209 3.275 ( 4.463 4.463 0.631) 6.344 3.317 ( 3.443 3.443 -0.034) 4.870 3.476 ( 2.922 2.922 -3.582) 5.469 3.585 ( 4.387 4.387 1.117) 6.303 3.718 ( 0.346 0.346 5.399) 5.421 4.027 ( -2.682 -2.682 -5.111) 6.364 4.201 ( -3.589 -3.589 -6.068) 7.911 4.318 ( -2.852 -2.852 -4.924) 6.365 4.507 ( -0.206 -0.206 1.669) 1.695 5.264 ( -1.766 -1.766 -0.379) 2.526 5.276 ( -2.460 -2.460 -1.217) 3.686 5.394 ( -3.662 -3.662 2.274) 5.656 5.669 ( -4.883 -4.883 0.833) 6.956 5.795 ( -3.036 -3.036 2.070) 4.766 5.824 ( -1.932 -1.932 0.311) 2.750 5.855 ( -0.705 -0.705 2.698) 2.876 5.942 ( -2.040 -2.040 0.521) 2.931 6.112 ( 0.489 0.489 4.346) 4.401 6.299 ( 1.637 1.637 -2.199) 3.193 6.461 ( -1.072 -1.072 1.463) 2.106 6.526 ( -1.756 -1.756 -2.752) 3.708 7.149 ( 5.216 5.216 4.976) 8.898 7.240 ( 3.556 3.556 -0.010) 5.028 7.349 ( 1.440 1.440 0.611) 2.126 7.438 ( 3.313 3.313 -3.672) 5.952 7.590 ( 2.624 2.624 1.731) 4.094 7.596 ( 5.729 5.729 -1.749) 8.288 7.741 ( 1.871 1.871 -1.956) 3.290 8.122 ( -1.743 -1.743 -2.987) 3.873 8.344 ( -3.061 -3.061 -1.229) 4.501 8.348 ( 0.041 0.041 1.114) 1.116 8.438 ( -2.188 -2.188 -2.031) 3.702 8.574 ( -3.230 -3.230 -0.816) 4.640 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 4.815 -0.539 0.285) 4.853 2.043 ( 7.000 -3.859 5.903) 9.937 2.206 ( -1.252 -2.861 -6.330) 7.059 2.296 ( -2.555 2.312 3.006) 4.573 2.514 ( -4.086 1.452 -4.952) 6.582 2.696 ( -2.149 2.236 -0.905) 3.231 2.850 ( 0.609 -3.783 2.450) 4.548 2.945 ( -6.984 -0.184 1.847) 7.226 3.255 ( 5.888 -0.634 -5.214) 7.890 3.296 ( 6.054 2.717 -0.566) 6.659 3.370 ( 0.710 4.575 -3.467) 5.784 3.493 ( 4.862 5.355 -0.593) 7.257 3.780 ( 2.179 -5.663 3.278) 6.897 3.868 ( 4.254 7.796 8.242) 12.116 3.932 ( 3.028 -4.181 3.239) 6.094 3.999 ( -1.479 -4.975 -1.955) 5.546 4.250 ( -9.304 4.338 -6.505) 12.153 4.505 ( -0.499 -1.582 0.064) 1.660 5.220 ( -0.011 -2.349 0.576) 2.418 5.248 ( -2.635 -0.661 -1.160) 2.954 5.396 ( -5.007 -2.215 3.425) 6.458 5.596 ( -6.758 -3.840 -1.311) 7.882 5.759 ( -0.844 -3.516 0.468) 3.646 5.791 ( -2.842 -1.340 -1.042) 3.311 5.875 ( -1.796 -1.424 0.158) 2.297 5.916 ( -3.230 -1.272 0.220) 3.478 6.164 ( 1.724 -0.764 2.853) 3.420 6.302 ( 1.647 0.577 -0.217) 1.758 6.429 ( 1.634 -1.871 -0.735) 2.590 6.517 ( -5.753 1.482 -0.234) 5.946 7.231 ( 5.591 1.340 -1.997) 6.086 7.289 ( 1.584 3.279 -3.057) 4.755 7.366 ( 3.932 1.425 0.333) 4.195 7.403 ( 1.647 1.144 0.336) 2.034 7.629 ( 4.748 3.368 -0.623) 5.854 7.687 ( 5.557 3.080 -1.846) 6.616 7.781 ( 2.761 6.172 0.911) 6.823 8.076 ( -2.302 -2.466 0.843) 3.477 8.213 ( -1.371 -5.092 -4.886) 7.189 8.369 ( -1.253 -0.197 0.346) 1.315 8.420 ( 1.431 -1.996 2.924) 3.819 8.561 ( -6.843 1.454 0.594) 7.021 ======================= Grid point 22 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 8.294 -13.299 -8.296) 17.733 1.819 ( 8.401 -16.107 -8.039) 19.866 2.194 ( -3.627 5.840 -1.448) 7.026 2.485 ( -0.324 5.996 5.189) 7.936 2.542 ( -7.003 6.504 -0.477) 9.569 2.688 ( -2.131 -2.978 0.533) 3.701 2.872 ( 2.329 0.126 1.093) 2.576 2.940 ( 0.765 -4.119 2.422) 4.839 3.071 ( 4.025 -7.935 -9.649) 13.125 3.332 ( -0.242 0.191 -1.811) 1.837 3.375 ( 3.955 3.672 -1.092) 5.506 3.547 ( 3.445 -5.605 -2.439) 7.017 3.611 ( 5.616 4.752 1.669) 7.544 3.883 ( -0.509 -6.327 2.419) 6.793 4.013 ( -2.929 4.381 3.828) 6.514 4.198 ( 2.736 5.433 8.212) 10.219 4.252 ( -7.205 7.958 -4.466) 11.627 4.471 ( -0.947 -1.895 -1.074) 2.375 5.200 ( -0.867 -1.335 -0.604) 1.702 5.242 ( -1.579 1.447 0.545) 2.210 5.404 ( -5.673 -2.410 1.811) 6.424 5.555 ( -6.619 0.565 -0.139) 6.644 5.708 ( -2.757 -2.008 -1.942) 3.925 5.756 ( -2.367 -0.545 -1.728) 2.981 5.864 ( -0.873 -0.462 0.705) 1.214 5.893 ( -2.471 -1.126 -0.890) 2.857 6.139 ( 4.438 -6.091 0.703) 7.569 6.321 ( 2.278 1.550 1.090) 2.963 6.420 ( -0.715 0.687 0.189) 1.009 6.518 ( -4.239 1.125 -2.240) 4.924 7.173 ( 3.848 -4.011 -3.284) 6.457 7.239 ( 2.270 -0.538 -1.416) 2.729 7.420 ( 3.836 0.216 0.470) 3.871 7.452 ( 2.780 5.034 0.427) 5.766 7.631 ( 5.352 -2.416 -1.544) 6.072 7.691 ( 3.817 1.560 0.344) 4.137 7.884 ( 1.617 2.390 1.496) 3.250 8.020 ( 0.610 -1.975 -1.436) 2.516 8.169 ( -2.320 6.193 -2.830) 7.194 8.346 ( -3.257 -1.257 -0.900) 3.605 8.455 ( 1.842 -0.495 3.794) 4.246 8.608 ( -6.779 1.326 1.904) 7.165 ======================= Grid point 23 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 12.611 -16.538 -6.623) 21.827 1.434 ( 12.376 -18.741 -8.352) 23.961 2.279 ( -2.810 4.103 -0.126) 4.975 2.355 ( 14.443 -20.458 -8.631) 26.488 2.622 ( -7.182 6.239 -2.054) 9.733 2.702 ( -2.145 4.037 3.795) 5.941 2.812 ( 2.293 -2.751 0.076) 3.582 2.894 ( -0.312 -2.471 -1.597) 2.959 2.992 ( -0.036 -0.214 2.288) 2.298 3.277 ( 0.346 -1.025 -0.868) 1.387 3.444 ( 5.240 4.057 1.584) 6.813 3.542 ( -3.732 1.057 1.681) 4.227 3.725 ( -0.859 6.460 1.206) 6.628 3.823 ( 1.064 -4.640 1.473) 4.983 4.130 ( -2.479 4.445 2.403) 5.629 4.275 ( -3.527 3.852 -0.736) 5.274 4.344 ( 0.322 1.930 0.205) 1.967 4.429 ( 0.011 -0.902 -1.072) 1.402 5.173 ( -1.174 -0.159 -1.083) 1.605 5.299 ( -2.401 4.335 0.934) 5.042 5.400 ( -5.550 1.049 0.238) 5.653 5.585 ( -5.095 0.325 1.523) 5.327 5.662 ( -3.500 1.029 -2.174) 4.247 5.733 ( -0.942 0.042 -0.988) 1.366 5.824 ( -0.765 -1.155 -3.023) 3.325 5.901 ( -1.152 -0.086 0.433) 1.233 6.052 ( 6.055 -6.577 1.937) 9.147 6.369 ( 1.396 2.235 1.253) 2.918 6.434 ( -2.521 0.502 0.296) 2.588 6.506 ( -1.878 2.565 -2.270) 3.906 7.057 ( 3.666 -6.176 -1.776) 7.399 7.221 ( 3.126 -2.070 0.681) 3.811 7.425 ( 3.878 -0.282 0.273) 3.898 7.479 ( 3.582 -2.192 -0.156) 4.203 7.571 ( 5.352 -5.670 0.849) 7.843 7.692 ( 0.224 0.404 -0.959) 1.065 7.873 ( 1.468 -3.091 1.589) 3.773 8.070 ( -0.198 9.666 -3.091) 10.150 8.241 ( -1.668 7.145 -1.278) 7.447 8.326 ( -4.746 -0.173 -0.419) 4.767 8.507 ( 3.400 1.745 2.147) 4.383 8.631 ( -7.285 -1.596 1.123) 7.541 ======================= Grid point 24 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 16.841 -16.841 0.000) 23.817 1.089 ( 17.796 -17.796 0.000) 25.168 1.856 ( 28.837 -28.837 0.000) 40.782 2.389 ( -6.164 6.164 -0.000) 8.717 2.673 ( -2.750 2.750 -0.000) 3.889 2.793 ( 0.611 -0.611 0.000) 0.864 2.832 ( -7.223 7.223 -0.000) 10.215 2.841 ( 1.882 -1.882 0.000) 2.661 2.994 ( 0.607 -0.607 0.000) 0.858 3.277 ( 0.046 -0.046 0.000) 0.065 3.495 ( 2.963 -2.963 0.000) 4.191 3.572 ( -4.792 4.792 -0.000) 6.777 3.799 ( 1.044 -1.044 0.000) 1.477 3.831 ( -5.973 5.973 -0.000) 8.447 4.198 ( -2.854 2.854 -0.000) 4.036 4.302 ( 2.519 -2.519 0.000) 3.563 4.325 ( -1.012 1.012 -0.000) 1.431 4.414 ( 0.971 -0.971 0.000) 1.373 5.172 ( -1.148 1.148 -0.000) 1.623 5.371 ( -4.234 4.234 -0.000) 5.988 5.458 ( -5.377 5.377 -0.000) 7.604 5.590 ( -1.068 1.068 -0.000) 1.510 5.691 ( -3.762 3.762 -0.000) 5.320 5.725 ( 0.221 -0.221 0.000) 0.312 5.786 ( 0.232 -0.232 0.000) 0.328 5.860 ( 4.132 -4.132 0.000) 5.844 6.027 ( 1.030 -1.030 0.000) 1.456 6.405 ( -0.831 0.831 -0.000) 1.176 6.456 ( -2.633 2.633 -0.000) 3.724 6.531 ( -2.680 2.680 -0.000) 3.790 6.959 ( 4.904 -4.904 0.000) 6.935 7.185 ( 4.123 -4.123 0.000) 5.831 7.377 ( 9.330 -9.330 0.000) 13.195 7.421 ( 1.621 -1.621 0.000) 2.292 7.503 ( 3.674 -3.674 0.000) 5.196 7.708 ( -2.411 2.411 -0.000) 3.409 7.859 ( 1.026 -1.026 0.000) 1.452 8.155 ( -4.872 4.872 -0.000) 6.890 8.324 ( -2.857 2.857 -0.000) 4.040 8.327 ( -2.863 2.863 -0.000) 4.049 8.559 ( 0.615 -0.615 0.000) 0.870 8.610 ( -2.126 2.126 -0.000) 3.007 ======================= Grid point 30 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.623 0.623 -2.720) 2.859 2.000 ( -2.907 -2.907 -7.014) 8.130 2.196 ( -1.819 -1.819 -3.628) 4.448 2.242 ( -1.620 -1.620 -3.948) 4.564 2.496 ( 3.629 3.629 7.416) 9.018 2.689 ( -1.441 -1.441 2.130) 2.948 2.889 ( 0.022 0.022 2.453) 2.453 2.947 ( -0.796 -0.796 5.341) 5.459 3.200 ( 1.352 1.352 -7.861) 8.090 3.289 ( -0.704 -0.704 -6.492) 6.568 3.393 ( 5.413 5.413 0.699) 7.687 3.556 ( 4.483 4.483 -1.555) 6.528 3.818 ( -3.179 -3.179 -0.361) 4.510 3.916 ( 1.785 1.785 -2.591) 3.617 3.955 ( -0.206 -0.206 1.102) 1.140 4.026 ( -5.316 -5.316 -1.774) 7.724 4.183 ( 5.608 5.608 9.804) 12.610 4.477 ( -1.892 -1.892 -1.306) 2.977 5.206 ( -1.396 -1.396 -0.318) 2.000 5.216 ( -1.640 -1.640 0.176) 2.326 5.395 ( -2.215 -2.215 3.222) 4.494 5.484 ( -4.767 -4.767 -1.309) 6.868 5.711 ( -1.857 -1.857 -2.381) 3.545 5.731 ( -2.720 -2.720 -1.177) 4.022 5.861 ( -1.302 -1.302 0.175) 1.849 5.881 ( -1.437 -1.437 -0.141) 2.038 6.248 ( 1.294 1.294 4.005) 4.404 6.321 ( -0.102 -0.102 0.555) 0.573 6.408 ( -0.201 -0.201 -1.233) 1.265 6.462 ( -1.255 -1.255 -1.404) 2.264 7.249 ( 1.947 1.947 -2.972) 4.051 7.255 ( 1.229 1.229 -2.982) 3.451 7.425 ( 2.964 2.964 0.142) 4.194 7.434 ( 1.414 1.414 -0.061) 2.001 7.687 ( 4.508 4.508 0.654) 6.408 7.756 ( 4.884 4.884 -2.038) 7.201 7.830 ( 2.852 2.852 1.721) 4.385 8.067 ( -2.385 -2.385 1.345) 3.632 8.111 ( -1.343 -1.343 -4.355) 4.751 8.317 ( -3.204 -3.204 -3.088) 5.484 8.489 ( 0.020 0.020 3.867) 3.867 8.524 ( -1.269 -1.269 3.025) 3.517 ======================= Grid point 32 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 10.528 -12.379 -4.150) 16.772 1.852 ( 9.245 -13.124 -5.259) 16.893 2.094 ( -5.106 5.451 -2.186) 7.782 2.306 ( -13.542 11.063 -3.000) 17.742 2.641 ( 3.224 0.216 5.589) 6.456 2.698 ( -1.214 -2.359 2.615) 3.725 2.943 ( 3.510 -0.098 2.212) 4.150 2.997 ( 2.436 -1.883 1.157) 3.289 3.036 ( 6.220 -8.447 -4.324) 11.346 3.221 ( -4.933 3.580 -4.912) 7.828 3.458 ( 4.533 1.711 0.092) 4.846 3.551 ( -0.534 -0.310 -0.659) 0.903 3.692 ( 7.110 -3.240 -2.632) 8.245 3.913 ( -0.336 -2.191 1.139) 2.492 4.028 ( -5.436 6.539 1.613) 8.655 4.052 ( -6.837 4.837 0.697) 8.404 4.345 ( 3.009 2.721 3.569) 5.403 4.427 ( -1.914 -1.288 -1.543) 2.776 5.171 ( -0.647 -1.681 -0.734) 1.946 5.215 ( -3.436 1.349 -0.067) 3.692 5.375 ( -0.123 -3.588 0.737) 3.665 5.474 ( -5.854 2.657 1.085) 6.519 5.651 ( -0.486 -2.650 -1.261) 2.975 5.699 ( -2.703 0.573 -0.976) 2.930 5.838 ( 0.101 -1.473 -1.197) 1.901 5.870 ( -1.811 0.518 0.120) 1.887 6.244 ( 5.954 -6.180 1.793) 8.767 6.360 ( -0.222 1.876 1.881) 2.666 6.405 ( -0.790 0.376 -0.460) 0.989 6.434 ( -2.678 2.007 -2.429) 4.135 7.193 ( 3.998 -4.057 -1.512) 5.893 7.258 ( 0.238 0.478 0.496) 0.728 7.435 ( 0.615 0.837 -1.688) 1.982 7.472 ( 0.379 4.832 -0.896) 4.929 7.728 ( 6.408 -3.324 0.890) 7.274 7.774 ( 6.467 0.352 1.076) 6.566 7.917 ( 0.916 4.130 1.094) 4.369 7.996 ( -1.539 -4.351 -0.754) 4.677 8.113 ( -0.026 5.871 -1.913) 6.174 8.235 ( -7.862 -0.754 -2.880) 8.407 8.529 ( 1.596 -0.025 2.373) 2.860 8.565 ( -3.064 0.110 1.979) 3.650 ======================= Grid point 33 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 14.188 -14.188 0.000) 20.065 1.581 ( 15.882 -15.882 0.000) 22.461 2.189 ( -7.589 7.589 -0.000) 10.732 2.455 ( -11.795 11.795 -0.000) 16.680 2.564 ( 16.571 -16.571 0.000) 23.434 2.715 ( -0.818 0.818 -0.000) 1.157 2.824 ( 3.742 -3.742 0.000) 5.292 2.929 ( 4.238 -4.238 0.000) 5.994 3.030 ( 1.552 -1.552 0.000) 2.195 3.244 ( -3.693 3.693 -0.000) 5.222 3.461 ( -1.060 1.060 -0.000) 1.499 3.571 ( 2.234 -2.234 0.000) 3.159 3.665 ( -4.292 4.292 -0.000) 6.069 3.881 ( 3.678 -3.678 0.000) 5.201 4.118 ( -2.768 2.768 -0.000) 3.914 4.160 ( -9.222 9.222 -0.000) 13.041 4.367 ( 1.271 -1.271 0.000) 1.798 4.418 ( -0.588 0.588 -0.000) 0.831 5.154 ( -0.145 0.145 -0.000) 0.205 5.251 ( -3.706 3.706 -0.000) 5.241 5.358 ( -0.794 0.794 -0.000) 1.123 5.538 ( -4.088 4.088 -0.000) 5.781 5.614 ( 0.293 -0.293 0.000) 0.415 5.708 ( -1.345 1.345 -0.000) 1.902 5.805 ( 1.028 -1.028 0.000) 1.454 5.886 ( -1.167 1.167 -0.000) 1.650 6.162 ( 6.658 -6.658 0.000) 9.416 6.392 ( -0.099 0.099 -0.000) 0.140 6.405 ( -0.915 0.915 -0.000) 1.293 6.454 ( -2.960 2.960 -0.000) 4.186 7.109 ( 5.191 -5.191 0.000) 7.341 7.259 ( 1.242 -1.242 0.000) 1.756 7.431 ( -0.691 0.691 -0.000) 0.977 7.525 ( -1.472 1.472 -0.000) 2.082 7.657 ( 6.222 -6.222 0.000) 8.799 7.730 ( 5.988 -5.988 0.000) 8.468 7.915 ( 2.834 -2.834 0.000) 4.008 8.012 ( -4.558 4.558 -0.000) 6.446 8.214 ( -4.935 4.935 -0.000) 6.979 8.217 ( -4.437 4.437 -0.000) 6.275 8.565 ( -0.814 0.814 -0.000) 1.151 8.567 ( -0.051 0.051 -0.000) 0.072 ======================= Grid point 41 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 6.582 -6.582 0.000) 9.309 1.851 ( -6.582 6.582 -0.000) 9.309 2.094 ( 10.127 -10.127 0.000) 14.321 2.094 ( -10.127 10.127 -0.000) 14.321 2.710 ( 0.134 -0.134 0.000) 0.189 2.710 ( -0.134 0.134 -0.000) 0.189 3.028 ( 3.531 -3.531 0.000) 4.994 3.028 ( -3.531 3.531 -0.000) 4.994 3.085 ( 6.179 -6.179 0.000) 8.738 3.085 ( -6.179 6.179 -0.000) 8.738 3.508 ( 3.367 -3.367 0.000) 4.762 3.508 ( -3.367 3.367 -0.000) 4.762 3.798 ( 10.458 -10.458 0.000) 14.790 3.798 ( -10.458 10.458 -0.000) 14.790 4.029 ( 3.074 -3.074 0.000) 4.348 4.029 ( -3.074 3.074 -0.000) 4.348 4.394 ( 0.861 -0.861 0.000) 1.218 4.394 ( -0.861 0.861 -0.000) 1.218 5.171 ( 1.629 -1.629 0.000) 2.303 5.171 ( -1.629 1.629 -0.000) 2.303 5.411 ( 3.793 -3.793 0.000) 5.364 5.411 ( -3.793 3.793 -0.000) 5.364 5.656 ( 1.950 -1.950 0.000) 2.757 5.656 ( -1.950 1.950 -0.000) 2.757 5.843 ( 1.512 -1.512 0.000) 2.138 5.843 ( -1.512 1.512 -0.000) 2.138 6.340 ( 5.104 -5.104 0.000) 7.218 6.340 ( -5.104 5.104 -0.000) 7.218 6.393 ( 0.118 -0.118 0.000) 0.167 6.393 ( -0.118 0.118 -0.000) 0.167 7.239 ( 3.112 -3.112 0.000) 4.401 7.239 ( -3.112 3.112 -0.000) 4.401 7.442 ( 2.303 -2.303 0.000) 3.256 7.442 ( -2.303 2.303 -0.000) 3.256 7.814 ( 3.524 -3.524 0.000) 4.983 7.814 ( -3.524 3.524 -0.000) 4.983 7.973 ( 1.660 -1.660 0.000) 2.348 7.973 ( -1.660 1.660 -0.000) 2.348 8.103 ( 0.991 -0.991 0.000) 1.401 8.103 ( -0.991 0.991 -0.000) 1.401 8.560 ( 0.257 -0.257 0.000) 0.364 8.560 ( -0.257 0.257 -0.000) 0.364 ======================= Grid point 82 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 12.975 12.975 14.307) 23.267 1.359 ( 13.897 13.897 13.705) 23.959 2.231 ( 14.460 14.460 17.217) 26.732 2.407 ( -0.777 -0.777 5.880) 5.982 2.656 ( -2.169 -2.169 -4.606) 5.534 2.764 ( -6.863 -6.863 -1.404) 9.807 2.773 ( 1.849 1.849 -0.114) 2.617 2.907 ( 1.179 1.179 3.752) 4.106 2.961 ( -2.199 -2.199 -3.653) 4.797 3.264 ( 2.174 2.174 1.670) 3.499 3.386 ( 2.280 2.280 -5.625) 6.483 3.552 ( 0.263 0.263 -1.707) 1.747 3.735 ( -0.392 -0.392 -3.875) 3.915 3.742 ( -1.305 -1.305 -5.866) 6.149 4.166 ( -5.089 -5.089 -3.010) 7.801 4.285 ( 0.468 0.468 -0.076) 0.667 4.413 ( 0.416 0.416 -1.256) 1.387 4.414 ( -1.277 -1.277 3.639) 4.063 5.214 ( -1.763 -1.763 2.614) 3.613 5.335 ( -3.325 -3.325 -2.311) 5.239 5.422 ( -3.799 -3.799 -2.397) 5.883 5.612 ( -3.165 -3.165 2.045) 4.920 5.729 ( -3.247 -3.247 2.290) 5.132 5.753 ( 0.205 0.205 2.058) 2.078 5.871 ( -0.500 -0.500 3.951) 4.014 5.877 ( 0.137 0.137 -3.013) 3.019 5.971 ( 4.147 4.147 3.828) 7.004 6.370 ( -0.408 -0.408 -2.100) 2.177 6.449 ( -2.249 -2.249 -0.157) 3.184 6.562 ( -2.024 -2.024 0.696) 2.945 7.011 ( 5.212 5.212 3.590) 8.198 7.184 ( 3.549 3.549 1.192) 5.158 7.381 ( 8.716 8.716 2.790) 12.638 7.397 ( 1.975 1.975 -2.332) 3.639 7.523 ( 3.384 3.384 2.059) 5.210 7.701 ( -1.319 -1.319 -2.508) 3.125 7.816 ( 1.265 1.265 -2.495) 3.070 8.208 ( -4.400 -4.400 -0.533) 6.246 8.336 ( -1.475 -1.475 0.283) 2.105 8.340 ( -2.712 -2.712 0.930) 3.947 8.517 ( -1.670 -1.670 -2.422) 3.383 8.598 ( -2.933 -2.933 -0.761) 4.218 ======================= Grid point 83 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 9.386 10.872 13.828) 19.938 1.734 ( 8.719 12.816 9.619) 18.243 2.281 ( -2.562 -4.239 -0.093) 4.954 2.471 ( -1.019 -6.867 -9.149) 11.485 2.638 ( -1.069 -2.252 1.510) 2.914 2.685 ( -4.869 -0.236 1.937) 5.246 2.832 ( -1.597 -0.068 -2.472) 2.944 2.888 ( -1.558 0.667 1.472) 2.245 3.116 ( 7.402 9.483 13.736) 18.259 3.326 ( 4.322 0.949 -0.874) 4.511 3.380 ( 3.367 7.180 1.951) 8.167 3.525 ( 2.633 -0.978 -0.185) 2.815 3.632 ( 4.142 -2.572 -3.839) 6.206 3.744 ( -2.048 6.366 -2.171) 7.031 4.035 ( -4.696 -5.017 -3.771) 7.839 4.190 ( 4.656 -8.381 -6.943) 11.837 4.391 ( -3.474 0.319 -0.738) 3.566 4.440 ( -3.731 -1.408 2.089) 4.502 5.212 ( 0.447 -2.277 0.632) 2.405 5.270 ( -3.743 -1.861 -0.119) 4.181 5.362 ( -4.636 -0.435 -1.660) 4.944 5.591 ( -5.611 -2.970 1.301) 6.480 5.722 ( -1.270 -1.703 1.297) 2.489 5.785 ( -1.750 -0.566 1.918) 2.657 5.850 ( -1.472 0.697 -0.125) 1.633 5.904 ( -2.446 -0.708 1.342) 2.879 6.083 ( 2.362 3.470 2.885) 5.093 6.331 ( 1.238 -1.273 -1.304) 2.203 6.426 ( 0.446 -0.824 0.065) 0.939 6.543 ( -4.740 -0.648 -0.672) 4.831 7.158 ( 4.992 5.840 4.756) 9.036 7.256 ( 2.978 2.114 3.085) 4.781 7.385 ( 3.733 1.242 -2.096) 4.458 7.492 ( 4.069 -0.603 -0.877) 4.206 7.611 ( 3.681 4.208 2.314) 6.051 7.676 ( 3.341 3.151 -0.139) 4.594 7.807 ( 1.487 3.364 -2.393) 4.388 8.109 ( -2.289 -6.465 -1.378) 6.995 8.285 ( -1.582 -6.132 0.134) 6.334 8.341 ( -1.356 0.706 0.955) 1.803 8.417 ( 2.481 -2.706 -2.645) 4.525 8.582 ( -8.538 0.691 -1.773) 8.747 ======================= Grid point 84 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 7.952 0.000 0.000) 7.952 1.937 ( 6.135 0.000 0.000) 6.135 2.251 ( -2.332 0.000 0.000) 2.332 2.273 ( 1.384 0.000 -0.000) 1.384 2.589 ( -2.792 0.000 0.000) 2.792 2.748 ( -3.953 0.000 0.000) 3.953 2.755 ( -2.609 -0.000 -0.000) 2.609 2.919 ( -8.409 0.000 0.000) 8.409 3.302 ( 9.414 -0.000 -0.000) 9.414 3.310 ( 5.527 0.000 0.000) 5.527 3.472 ( 3.948 0.000 0.000) 3.948 3.518 ( 2.609 0.000 0.000) 2.609 3.694 ( -0.363 -0.000 0.000) 0.363 3.841 ( 2.453 0.000 0.000) 2.453 3.896 ( 5.410 0.000 0.000) 5.410 3.976 ( -0.720 0.000 0.000) 0.720 4.392 ( -4.767 0.000 0.000) 4.767 4.442 ( -4.310 0.000 0.000) 4.310 5.193 ( 0.785 0.000 0.000) 0.785 5.262 ( -3.617 0.000 0.000) 3.617 5.350 ( -4.381 0.000 0.000) 4.381 5.576 ( -7.326 0.000 0.000) 7.326 5.715 ( 0.878 0.000 0.000) 0.878 5.792 ( -1.939 0.000 0.000) 1.939 5.874 ( -4.099 0.000 0.000) 4.099 5.897 ( -2.517 0.000 0.000) 2.517 6.135 ( 1.636 0.000 -0.000) 1.636 6.306 ( 1.185 0.000 0.000) 1.185 6.424 ( 2.034 0.000 0.000) 2.034 6.530 ( -6.437 0.000 0.000) 6.437 7.258 ( 5.147 0.000 0.000) 5.147 7.322 ( 3.536 0.000 0.000) 3.536 7.381 ( 2.250 0.000 0.000) 2.250 7.416 ( 3.490 -0.000 -0.000) 3.490 7.671 ( 4.942 -0.000 0.000) 4.942 7.704 ( 4.206 0.000 0.000) 4.206 7.853 ( 2.454 0.000 0.000) 2.454 8.024 ( -1.615 0.000 0.000) 1.615 8.221 ( -0.831 0.000 0.000) 0.831 8.368 ( 0.484 0.000 0.000) 0.484 8.373 ( -0.602 0.000 0.000) 0.602 8.569 ( -8.681 0.000 0.000) 8.681 ======================= Grid point 89 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 24.765 -0.000 0.000) 24.765 0.787 ( 25.869 -0.000 0.000) 25.869 1.357 ( 44.293 -0.000 0.000) 44.293 2.484 ( -7.713 0.000 -0.000) 7.713 2.708 ( -3.622 0.000 -0.000) 3.622 2.755 ( -1.638 0.000 -0.000) 1.638 2.797 ( 1.392 -0.000 0.000) 1.392 2.992 ( 0.091 -0.000 0.000) 0.091 3.027 ( 2.180 -0.000 0.000) 2.180 3.282 ( -2.850 0.000 -0.000) 2.850 3.365 ( -2.366 0.000 -0.000) 2.366 3.693 ( 2.001 -0.000 0.000) 2.001 3.782 ( -7.809 0.000 -0.000) 7.809 3.925 ( -7.723 0.000 -0.000) 7.723 4.216 ( -0.130 0.000 -0.000) 0.130 4.294 ( 4.274 -0.000 0.000) 4.274 4.294 ( 1.342 -0.000 0.000) 1.342 4.384 ( 1.435 -0.000 0.000) 1.435 5.198 ( -1.364 0.000 -0.000) 1.364 5.429 ( -7.204 0.000 -0.000) 7.204 5.592 ( -2.156 0.000 -0.000) 2.156 5.671 ( -1.271 0.000 -0.000) 1.271 5.724 ( 4.656 -0.000 0.000) 4.656 5.752 ( 0.585 -0.000 0.000) 0.585 5.781 ( -1.805 0.000 -0.000) 1.805 5.798 ( 5.306 -0.000 0.000) 5.306 6.029 ( -1.694 0.000 -0.000) 1.694 6.402 ( -3.577 0.000 -0.000) 3.577 6.544 ( -5.731 0.000 -0.000) 5.731 6.549 ( -2.830 0.000 -0.000) 2.830 6.945 ( 9.038 -0.000 0.000) 9.038 6.989 ( 2.948 -0.000 0.000) 2.948 7.271 ( 14.648 -0.000 0.000) 14.648 7.384 ( 3.260 -0.000 0.000) 3.260 7.431 ( -0.189 0.000 -0.000) 0.189 7.744 ( -3.386 0.000 -0.000) 3.386 7.845 ( -0.042 0.000 -0.000) 0.042 8.149 ( -12.296 0.000 -0.000) 12.296 8.347 ( -4.131 0.000 -0.000) 4.131 8.392 ( -0.085 0.000 -0.000) 0.085 8.450 ( 0.080 -0.000 0.000) 0.080 8.785 ( 1.889 -0.000 0.000) 1.889 ======================= Grid point 92 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 7.087 7.087 2.578) 10.348 1.993 ( 6.063 6.063 11.441) 14.297 2.245 ( -2.235 -2.235 0.141) 3.163 2.307 ( -2.328 -2.328 -8.336) 8.963 2.555 ( -2.134 -2.134 -5.538) 6.307 2.701 ( 0.467 0.467 1.529) 1.666 2.765 ( -5.155 -5.155 0.955) 7.352 2.827 ( -3.324 -3.324 0.876) 4.781 3.354 ( 4.475 4.475 3.113) 7.053 3.433 ( 4.080 4.080 -1.189) 5.891 3.435 ( 5.151 5.151 -3.850) 8.240 3.543 ( 0.740 0.740 1.960) 2.222 3.700 ( -0.831 -0.831 1.612) 1.995 3.773 ( 6.059 6.059 9.735) 12.969 3.946 ( -0.275 -0.275 0.032) 0.391 4.141 ( -0.264 -0.264 -8.275) 8.283 4.243 ( -2.335 -2.335 -7.941) 8.600 4.428 ( -5.679 -5.679 4.524) 9.218 5.211 ( -1.704 -1.704 -0.435) 2.449 5.223 ( -1.385 -1.385 0.023) 1.959 5.319 ( -0.543 -0.543 1.025) 1.281 5.515 ( -5.419 -5.419 -0.202) 7.666 5.732 ( -1.134 -1.134 1.477) 2.180 5.769 ( -1.608 -1.608 -0.624) 2.358 5.837 ( -0.623 -0.623 0.845) 1.221 5.879 ( -2.010 -2.010 -0.009) 2.842 6.153 ( 2.546 2.546 2.153) 4.195 6.319 ( -0.750 -0.750 -0.877) 1.376 6.446 ( -0.169 -0.169 1.460) 1.479 6.466 ( -1.781 -1.781 -2.057) 3.252 7.303 ( 4.851 4.851 4.011) 7.946 7.331 ( 2.537 2.537 0.483) 3.620 7.403 ( 1.705 1.705 -0.217) 2.421 7.453 ( -1.148 -1.148 -5.005) 5.262 7.697 ( 4.965 4.965 0.492) 7.039 7.791 ( 5.727 5.727 2.029) 8.350 7.801 ( 2.090 2.090 -0.820) 3.068 8.028 ( -4.828 -4.828 -1.174) 6.928 8.241 ( -1.968 -1.968 -2.405) 3.678 8.358 ( 0.472 0.472 1.211) 1.383 8.413 ( -0.505 -0.505 -0.205) 0.743 8.453 ( -4.895 -4.895 -0.182) 6.925 ======================= Grid point 93 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 7.851 -5.956 -7.714) 12.515 2.021 ( 5.816 -7.984 -3.540) 10.493 2.191 ( -0.680 1.252 -3.143) 3.451 2.342 ( -5.254 6.761 4.620) 9.729 2.522 ( 0.330 5.990 -1.351) 6.150 2.651 ( -4.252 -2.516 -1.796) 5.256 2.811 ( -0.578 -0.560 6.896) 6.943 2.842 ( -4.374 -0.779 4.593) 6.390 3.312 ( 5.305 -3.054 -8.965) 10.855 3.408 ( 0.993 1.511 -7.054) 7.282 3.455 ( 6.262 3.795 0.172) 7.325 3.594 ( -0.152 -4.064 0.991) 4.186 3.705 ( 5.582 -1.523 2.413) 6.269 3.842 ( -1.749 -7.890 2.637) 8.501 3.936 ( 2.398 -1.766 -2.486) 3.880 4.151 ( 6.367 9.468 6.694) 13.228 4.217 ( -7.857 9.592 -5.515) 13.570 4.404 ( -6.370 -5.579 3.776) 9.271 5.197 ( -0.759 -0.004 -0.061) 0.762 5.208 ( -2.232 0.261 -0.350) 2.274 5.335 ( 0.433 -1.394 1.506) 2.098 5.465 ( -6.754 0.691 -0.432) 6.803 5.708 ( -0.525 -1.593 -1.735) 2.413 5.743 ( -2.515 0.609 -1.686) 3.088 5.843 ( -0.562 -0.365 0.894) 1.117 5.865 ( -1.951 -0.189 0.209) 1.971 6.188 ( 4.640 -2.954 1.292) 5.650 6.314 ( -1.753 1.333 1.230) 2.522 6.428 ( 0.326 -0.033 -1.278) 1.320 6.466 ( -2.979 0.772 0.422) 3.107 7.294 ( 4.027 -2.633 -4.384) 6.509 7.320 ( 2.281 -1.246 -4.434) 5.140 7.433 ( 1.603 0.645 2.072) 2.698 7.466 ( 0.244 4.079 2.173) 4.628 7.734 ( 5.860 -0.487 -1.780) 6.144 7.780 ( 6.444 -0.964 -0.954) 6.585 7.876 ( -0.144 -0.236 0.741) 0.791 7.986 ( -4.908 0.369 1.407) 5.119 8.204 ( 1.631 3.582 -2.573) 4.702 8.327 ( -3.406 -1.528 -3.099) 4.852 8.422 ( 1.235 0.099 3.860) 4.054 8.472 ( -5.804 0.126 3.506) 6.781 ======================= Grid point 94 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 11.888 -11.888 -9.518) 19.319 1.759 ( 13.149 -13.149 -9.030) 20.672 2.218 ( -5.453 5.453 -1.550) 7.866 2.497 ( -9.921 9.921 0.376) 14.035 2.588 ( 2.833 -2.833 -2.046) 4.499 2.623 ( -1.222 1.222 3.566) 3.962 2.883 ( 2.129 -2.129 3.495) 4.613 2.921 ( -0.745 0.745 5.800) 5.895 3.036 ( 9.814 -9.814 -13.460) 19.334 3.323 ( 0.421 -0.421 -4.845) 4.881 3.466 ( 4.233 -4.233 2.821) 6.617 3.508 ( -0.894 0.894 -1.838) 2.231 3.729 ( 0.671 -0.671 -0.393) 1.027 3.793 ( 3.238 -3.238 5.196) 6.926 4.022 ( -4.454 4.454 4.739) 7.882 4.233 ( -6.993 6.993 -4.164) 10.730 4.341 ( -0.876 0.876 1.835) 2.214 4.405 ( -1.069 1.069 2.447) 2.876 5.182 ( -0.533 0.533 -1.768) 1.922 5.242 ( -2.798 2.798 1.055) 4.096 5.340 ( -0.814 0.814 1.195) 1.660 5.509 ( -4.101 4.101 0.302) 5.808 5.664 ( -0.682 0.682 -2.626) 2.798 5.734 ( -1.456 1.456 -1.683) 2.659 5.855 ( -0.443 0.443 -1.990) 2.087 5.866 ( -0.610 0.610 1.726) 1.929 6.128 ( 6.087 -6.087 0.653) 8.633 6.358 ( -0.711 0.711 1.452) 1.766 6.414 ( -0.270 0.270 -0.637) 0.743 6.493 ( -2.786 2.786 -0.697) 4.002 7.167 ( 5.053 -5.053 -3.955) 8.168 7.255 ( 1.669 -1.669 -1.573) 2.837 7.449 ( 0.875 -0.875 0.699) 1.421 7.525 ( -0.466 0.466 -0.242) 0.702 7.654 ( 5.556 -5.556 -0.900) 7.908 7.730 ( 4.481 -4.481 -0.261) 6.342 7.865 ( 2.116 -2.116 2.543) 3.928 8.052 ( -5.530 5.530 -0.963) 7.880 8.245 ( -3.292 3.292 -1.331) 4.842 8.277 ( -2.755 2.755 -3.282) 5.094 8.501 ( -0.198 0.198 4.018) 4.028 8.519 ( -1.942 1.942 2.786) 3.912 ======================= Grid point 96 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 21.400 -8.887 0.000) 23.172 1.213 ( 23.273 -7.802 0.000) 24.545 2.048 ( 34.965 -11.896 0.000) 36.933 2.344 ( -8.158 2.829 -0.000) 8.635 2.663 ( -1.600 1.448 -0.000) 2.158 2.737 ( -4.246 -1.669 -0.000) 4.562 2.805 ( 0.482 0.674 -0.000) 0.829 2.959 ( 0.068 7.665 -0.000) 7.665 3.001 ( 0.705 0.236 0.000) 0.744 3.264 ( -0.485 -1.512 0.000) 1.588 3.367 ( -4.756 -6.273 0.000) 7.872 3.618 ( -5.781 4.186 -0.000) 7.137 3.778 ( -9.251 2.191 -0.000) 9.507 3.794 ( 4.967 -2.480 0.000) 5.551 4.166 ( -4.007 0.731 -0.000) 4.074 4.301 ( -1.354 0.003 -0.000) 1.354 4.352 ( 0.611 1.729 -0.000) 1.834 4.402 ( 0.972 -1.558 0.000) 1.836 5.183 ( 0.622 1.076 -0.000) 1.243 5.323 ( -6.038 0.075 -0.000) 6.038 5.503 ( 0.061 7.873 -0.000) 7.873 5.668 ( -0.277 0.573 -0.000) 0.636 5.705 ( -0.559 5.837 -0.000) 5.863 5.743 ( 1.539 1.748 -0.000) 2.329 5.799 ( 2.106 -0.016 0.000) 2.106 5.903 ( 6.085 -0.119 0.000) 6.086 6.016 ( 0.860 -2.235 0.000) 2.395 6.362 ( -2.610 -0.962 -0.000) 2.781 6.471 ( -2.689 0.944 -0.000) 2.850 6.500 ( -2.769 1.122 -0.000) 2.987 7.020 ( 6.513 0.274 0.000) 6.519 7.148 ( 4.777 -6.909 0.000) 8.399 7.386 ( -0.010 -0.863 0.000) 0.863 7.451 ( 1.567 -0.964 0.000) 1.840 7.509 ( 7.847 -4.999 0.000) 9.304 7.682 ( -3.712 0.531 -0.000) 3.750 7.866 ( 2.922 -0.952 0.000) 3.074 7.999 ( -12.442 -4.056 -0.000) 13.086 8.261 ( -6.149 1.671 -0.000) 6.372 8.376 ( 0.211 2.309 -0.000) 2.319 8.480 ( 0.562 -2.243 0.000) 2.313 8.742 ( -0.141 6.042 -0.000) 6.043 ======================= Grid point 97 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 21.727 -0.000 8.450) 23.312 1.235 ( 22.681 -0.000 10.064) 24.813 2.061 ( 33.878 -0.000 13.651) 36.525 2.359 ( -7.695 0.000 -0.605) 7.719 2.657 ( -1.503 -0.000 -2.283) 2.733 2.717 ( -3.194 0.000 0.118) 3.196 2.829 ( -0.016 0.000 1.554) 1.554 2.965 ( 0.675 -0.000 -3.111) 3.183 3.049 ( -1.896 0.000 -0.129) 1.900 3.242 ( 0.395 0.000 0.533) 0.664 3.299 ( -2.630 0.000 -1.641) 3.100 3.645 ( -7.587 0.000 -2.196) 7.898 3.700 ( -2.657 -0.000 -5.843) 6.418 3.824 ( -0.060 0.000 0.884) 0.886 4.166 ( -5.062 0.000 -0.757) 5.118 4.280 ( -0.385 -0.000 -2.362) 2.393 4.381 ( -2.042 0.000 0.657) 2.145 4.405 ( 2.835 0.000 2.917) 4.068 5.196 ( 0.268 0.000 0.500) 0.567 5.318 ( -6.032 0.000 -0.439) 6.048 5.584 ( 0.641 -0.000 -0.613) 0.887 5.645 ( -0.222 -0.000 -0.908) 0.934 5.746 ( 0.565 -0.000 -0.244) 0.616 5.750 ( -0.447 0.000 1.479) 1.545 5.858 ( 2.769 0.000 4.400) 5.198 5.921 ( 7.958 -0.000 2.265) 8.274 5.954 ( -0.323 -0.000 -4.926) 4.937 6.338 ( -3.516 0.000 -1.833) 3.965 6.468 ( -2.634 0.000 -0.906) 2.785 6.542 ( -2.100 0.000 4.034) 4.548 7.044 ( 5.334 -0.000 0.092) 5.335 7.083 ( 6.492 -0.000 1.449) 6.652 7.374 ( 0.502 -0.000 -1.745) 1.816 7.407 ( 4.432 -0.000 -2.830) 5.259 7.480 ( 3.738 -0.000 1.761) 4.132 7.701 ( -3.217 0.000 0.493) 3.255 7.848 ( 2.834 -0.000 -1.545) 3.228 8.017 ( -13.711 0.000 6.431) 15.144 8.279 ( -5.621 0.000 0.734) 5.669 8.389 ( 0.398 -0.000 -0.475) 0.620 8.447 ( 1.352 -0.000 -2.172) 2.558 8.783 ( -1.259 0.000 -0.833) 1.510 ======================= Grid point 102 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -0.472 -0.472 -5.665) 5.704 1.948 ( 0.472 0.472 -5.665) 5.704 2.190 ( -0.481 -0.481 -4.852) 4.900 2.190 ( 0.481 0.481 -4.852) 4.900 2.609 ( -3.622 -3.622 4.242) 6.651 2.609 ( 3.622 3.622 4.242) 6.651 2.908 ( -1.338 -1.338 6.562) 6.829 2.908 ( 1.338 1.338 6.562) 6.829 3.250 ( -1.322 -1.322 -8.533) 8.736 3.250 ( 1.322 1.322 -8.533) 8.736 3.544 ( -4.398 -4.398 -1.662) 6.438 3.544 ( 4.398 4.398 -1.662) 6.438 3.851 ( -4.473 -4.473 1.810) 6.579 3.851 ( 4.473 4.473 1.810) 6.579 3.961 ( -0.012 -0.012 -1.745) 1.745 3.961 ( 0.012 0.012 -1.745) 1.745 4.362 ( -5.720 -5.720 3.286) 8.732 4.362 ( 5.720 5.720 3.286) 8.732 5.185 ( -0.107 -0.107 -0.514) 0.536 5.185 ( 0.107 0.107 -0.514) 0.536 5.389 ( -1.312 -1.312 0.973) 2.095 5.389 ( 1.312 1.312 0.973) 2.095 5.684 ( -0.142 -0.142 -1.876) 1.887 5.684 ( 0.142 0.142 -1.876) 1.887 5.852 ( -0.476 -0.476 0.048) 0.675 5.852 ( 0.476 0.476 0.048) 0.675 6.291 ( -1.079 -1.079 2.284) 2.747 6.291 ( 1.079 1.079 2.284) 2.747 6.426 ( -1.041 -1.041 -1.114) 1.846 6.426 ( 1.041 1.041 -1.114) 1.846 7.271 ( -0.002 -0.002 -3.283) 3.283 7.271 ( 0.002 0.002 -3.283) 3.283 7.470 ( -0.050 -0.050 -0.199) 0.211 7.470 ( 0.050 0.050 -0.199) 0.211 7.794 ( -1.818 -1.818 -0.049) 2.572 7.794 ( 1.818 1.818 -0.049) 2.572 7.932 ( -4.350 -4.350 1.666) 6.373 7.932 ( 4.350 4.350 1.666) 6.373 8.199 ( -4.559 -4.559 -4.246) 7.720 8.199 ( 4.559 4.559 -4.246) 7.720 8.495 ( -0.562 -0.562 4.080) 4.157 8.495 ( 0.562 0.562 4.080) 4.157 ======================= Grid point 105 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 16.797 -9.541 0.000) 19.317 1.659 ( 19.623 -9.749 0.000) 21.912 2.169 ( -7.315 5.653 -0.000) 9.245 2.466 ( -7.617 8.995 -0.000) 11.787 2.608 ( 7.962 -7.005 0.000) 10.605 2.718 ( 3.039 0.790 0.000) 3.140 2.859 ( 2.134 -5.673 0.000) 6.061 2.927 ( 6.836 0.791 0.000) 6.882 3.019 ( -0.361 -1.849 0.000) 1.883 3.249 ( -2.789 3.111 -0.000) 4.178 3.391 ( -1.756 -5.348 0.000) 5.629 3.544 ( -2.647 -3.028 0.000) 4.022 3.620 ( -6.296 0.138 -0.000) 6.298 3.907 ( 5.363 -1.035 0.000) 5.462 4.100 ( -2.900 1.650 -0.000) 3.336 4.165 ( -8.088 8.247 -0.000) 11.551 4.349 ( -0.727 -2.159 0.000) 2.278 4.418 ( -0.165 0.738 -0.000) 0.756 5.183 ( 2.067 1.550 0.000) 2.584 5.261 ( -1.621 1.794 -0.000) 2.418 5.419 ( 3.587 5.633 -0.000) 6.678 5.582 ( -2.170 6.770 -0.000) 7.110 5.666 ( 3.315 2.971 0.000) 4.451 5.727 ( 0.233 2.293 -0.000) 2.305 5.827 ( 2.778 0.622 0.000) 2.847 5.905 ( -0.028 2.647 -0.000) 2.647 6.168 ( 7.090 -6.292 0.000) 9.480 6.360 ( -0.705 -1.883 0.000) 2.010 6.425 ( -0.996 1.884 -0.000) 2.131 6.442 ( -3.141 1.546 -0.000) 3.501 7.127 ( 4.825 -3.040 0.000) 5.703 7.258 ( 1.491 -1.585 0.000) 2.176 7.408 ( -2.430 -3.348 0.000) 4.137 7.432 ( -5.639 -1.524 -0.000) 5.841 7.657 ( 1.545 -5.166 0.000) 5.392 7.682 ( 0.332 -5.102 0.000) 5.113 7.887 ( -7.515 -3.459 -0.000) 8.273 7.985 ( 6.319 -1.494 0.000) 6.493 8.128 ( -5.626 2.891 -0.000) 6.325 8.324 ( 0.145 5.880 -0.000) 5.882 8.519 ( 0.646 -1.996 0.000) 2.098 8.641 ( -1.471 5.269 -0.000) 5.471 ======================= Grid point 106 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 19.261 -5.401 5.493) 20.744 1.598 ( 20.814 -5.442 6.897) 22.592 2.235 ( -6.082 2.845 0.062) 6.715 2.457 ( 7.705 -5.033 2.358) 9.501 2.640 ( -4.344 3.368 1.678) 5.747 2.718 ( 6.250 0.555 -1.527) 6.458 2.801 ( 0.387 -0.732 -0.386) 0.913 2.956 ( 2.052 0.845 -1.658) 2.770 3.006 ( 0.732 1.569 1.419) 2.239 3.290 ( -0.700 -2.961 3.154) 4.382 3.310 ( 1.040 -2.852 0.177) 3.041 3.506 ( -6.965 -0.917 -0.426) 7.038 3.604 ( -9.371 -0.719 -3.089) 9.893 3.900 ( 6.910 -0.058 -0.079) 6.911 4.094 ( -3.214 1.082 -3.019) 4.540 4.259 ( -3.061 1.107 -1.017) 3.410 4.299 ( -5.158 1.808 -0.981) 5.553 4.442 ( 0.888 -0.315 1.710) 1.953 5.208 ( 2.060 1.046 0.329) 2.333 5.261 ( -1.647 -0.085 -0.671) 1.781 5.525 ( 2.666 7.710 -0.352) 8.165 5.645 ( -0.505 3.171 -0.730) 3.293 5.720 ( 0.957 1.890 1.054) 2.366 5.759 ( 1.803 1.737 0.499) 2.553 5.882 ( 3.083 2.471 3.070) 5.003 5.928 ( 0.272 1.967 -2.407) 3.120 6.079 ( 7.901 -4.063 0.153) 8.886 6.311 ( -1.892 -1.971 -2.310) 3.578 6.439 ( -1.686 0.235 -0.252) 1.721 6.502 ( -1.495 1.719 4.760) 5.278 7.109 ( 4.144 -0.956 1.228) 4.426 7.205 ( 3.215 -3.072 -1.282) 4.628 7.345 ( -4.633 -3.518 0.588) 5.847 7.438 ( -2.142 -0.727 -0.602) 2.341 7.555 ( 1.698 -3.894 -0.799) 4.322 7.659 ( -3.552 -1.378 0.459) 3.838 7.852 ( -8.586 -2.789 1.845) 9.214 7.967 ( 8.329 -1.617 1.289) 8.582 8.177 ( -6.183 2.122 1.223) 6.650 8.383 ( 0.834 2.199 -0.022) 2.352 8.478 ( 1.239 -1.193 -2.278) 2.855 8.710 ( -3.178 4.437 -0.654) 5.497 ======================= Grid point 107 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 17.237 -0.000 9.191) 19.534 1.682 ( 18.152 -0.000 9.036) 20.277 2.249 ( -5.384 0.000 -0.551) 5.412 2.447 ( -4.471 0.000 -1.838) 4.834 2.670 ( -3.943 0.000 -1.371) 4.175 2.735 ( 13.732 -0.000 6.275) 15.097 2.786 ( -3.544 0.000 -0.938) 3.666 2.949 ( 3.401 -0.000 -1.249) 3.623 3.060 ( 0.310 0.000 5.092) 5.102 3.257 ( -0.887 0.000 -0.401) 0.973 3.361 ( 8.527 -0.000 5.545) 10.171 3.490 ( -8.663 0.000 -1.783) 8.844 3.527 ( -5.563 -0.000 -4.385) 7.084 3.894 ( 6.001 -0.000 -1.050) 6.093 4.049 ( -6.427 0.000 -4.280) 7.722 4.160 ( -4.362 -0.000 -9.336) 10.305 4.375 ( -2.635 0.000 4.355) 5.091 4.458 ( 0.162 0.000 1.576) 1.584 5.203 ( 1.477 -0.000 -1.476) 2.088 5.271 ( -1.677 0.000 1.720) 2.402 5.560 ( 1.386 -0.000 -4.170) 4.394 5.671 ( 2.937 -0.000 1.420) 3.262 5.749 ( -0.312 0.000 1.297) 1.334 5.791 ( 1.444 -0.000 0.002) 1.444 5.862 ( 0.334 -0.000 -1.381) 1.420 5.965 ( 2.089 0.000 2.403) 3.184 6.087 ( 7.284 -0.000 2.793) 7.801 6.261 ( -3.033 0.000 -1.466) 3.368 6.429 ( -0.961 -0.000 -1.488) 1.771 6.601 ( -0.642 0.000 5.650) 5.686 7.115 ( 3.209 -0.000 0.292) 3.222 7.183 ( 3.790 -0.000 2.667) 4.634 7.339 ( -3.757 0.000 1.278) 3.969 7.372 ( -1.310 -0.000 -4.138) 4.341 7.563 ( 2.625 0.000 3.564) 4.426 7.636 ( -5.240 0.000 -1.671) 5.500 7.843 ( -5.263 0.000 -0.918) 5.343 7.990 ( 3.967 -0.000 3.083) 5.024 8.213 ( -5.244 0.000 1.445) 5.440 8.396 ( 1.010 -0.000 -0.089) 1.014 8.426 ( 1.445 -0.000 -3.344) 3.643 8.733 ( -3.269 0.000 -0.990) 3.416 ======================= Grid point 112 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 8.691 -4.721 0.000) 9.890 1.875 ( -4.721 8.691 -0.000) 9.890 2.133 ( 13.114 -8.007 0.000) 15.365 2.133 ( -8.007 13.114 -0.000) 15.365 2.711 ( -0.227 -0.726 0.000) 0.761 2.711 ( -0.726 -0.227 0.000) 0.761 2.962 ( -2.646 -4.493 0.000) 5.214 2.962 ( -4.493 -2.646 0.000) 5.214 3.124 ( 4.140 -0.426 0.000) 4.162 3.124 ( -0.426 4.140 0.000) 4.162 3.466 ( -2.337 -3.914 0.000) 4.559 3.466 ( -3.914 -2.337 0.000) 4.559 3.799 ( 9.822 -8.987 0.000) 13.313 3.799 ( -8.987 9.822 -0.000) 13.313 4.040 ( 2.376 -0.396 0.000) 2.409 4.040 ( -0.396 2.376 -0.000) 2.409 4.385 ( -0.426 -0.768 0.000) 0.879 4.385 ( -0.768 -0.426 0.000) 0.879 5.208 ( 3.369 0.770 0.000) 3.456 5.208 ( 0.770 3.369 -0.000) 3.456 5.460 ( 6.124 0.883 0.000) 6.187 5.460 ( 0.883 6.124 -0.000) 6.187 5.690 ( 2.496 1.563 0.000) 2.945 5.690 ( 1.563 2.496 0.000) 2.945 5.864 ( 2.489 0.530 0.000) 2.545 5.864 ( 0.530 2.489 0.000) 2.545 6.340 ( 4.289 -4.462 0.000) 6.189 6.340 ( -4.462 4.289 -0.000) 6.189 6.388 ( 0.129 -0.699 0.000) 0.711 6.388 ( -0.699 0.129 0.000) 0.711 7.235 ( 1.891 -3.261 0.000) 3.770 7.235 ( -3.261 1.891 -0.000) 3.770 7.399 ( -2.278 -2.678 0.000) 3.516 7.399 ( -2.678 -2.278 0.000) 3.516 7.728 ( -5.175 -5.850 0.000) 7.810 7.728 ( -5.850 -5.175 0.000) 7.810 7.918 ( -0.276 -3.192 0.000) 3.204 7.918 ( -3.192 -0.276 0.000) 3.204 8.199 ( 6.388 2.329 0.000) 6.799 8.199 ( 2.329 6.388 0.000) 6.799 8.564 ( 1.435 -1.238 0.000) 1.895 8.564 ( -1.238 1.435 -0.000) 1.895 ======================= Grid point 114 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 13.622 -5.283 2.887) 14.893 1.952 ( 12.675 -3.189 4.373) 13.782 2.110 ( 0.443 2.984 1.895) 3.563 2.361 ( -8.334 12.501 2.389) 15.213 2.574 ( -1.984 -3.369 -8.152) 9.041 2.729 ( -0.906 0.070 -1.279) 1.569 2.872 ( -0.607 -4.645 0.737) 4.742 2.959 ( -4.210 -1.146 0.885) 4.452 3.093 ( 6.177 -2.195 2.536) 7.029 3.241 ( -3.046 3.114 4.136) 6.007 3.348 ( -3.181 -4.903 -2.835) 6.496 3.472 ( -7.796 -2.909 1.611) 8.476 3.671 ( 12.119 -9.516 3.022) 15.702 3.946 ( -1.936 4.085 -0.143) 4.523 4.041 ( -0.264 3.331 -3.797) 5.058 4.095 ( -3.005 6.612 2.692) 7.746 4.276 ( -1.127 -1.584 -7.719) 7.960 4.443 ( -0.793 -0.272 3.425) 3.526 5.223 ( 2.770 1.310 0.170) 3.068 5.250 ( 0.664 1.782 -0.560) 1.982 5.487 ( 5.740 5.232 -1.530) 7.916 5.564 ( 1.453 7.066 -0.141) 7.215 5.713 ( 1.830 2.012 0.925) 2.873 5.755 ( 2.351 2.886 1.811) 4.140 5.888 ( 3.252 2.668 0.973) 4.318 5.905 ( 1.232 2.493 -0.460) 2.818 6.247 ( 4.861 -4.841 -2.091) 7.172 6.329 ( -0.631 -1.684 -2.236) 2.870 6.403 ( -1.653 1.106 0.665) 2.097 6.451 ( -1.096 2.288 4.363) 5.047 7.174 ( 0.109 -3.566 0.515) 3.604 7.233 ( -2.360 -0.658 -1.664) 2.961 7.353 ( -3.859 -5.430 1.549) 6.840 7.411 ( -1.479 0.166 2.128) 2.596 7.620 ( -4.060 -6.437 -0.454) 7.625 7.644 ( -5.856 -5.935 -0.128) 8.339 7.820 ( -1.707 -3.403 -1.522) 4.100 8.023 ( -4.021 2.863 5.389) 7.308 8.157 ( 9.059 -0.121 -2.458) 9.388 8.341 ( 0.849 5.182 1.908) 5.586 8.517 ( 1.281 -1.871 -2.363) 3.275 8.596 ( -3.136 3.767 -1.062) 5.016 ======================= Grid point 115 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 12.469 -2.519 3.547) 13.206 1.960 ( 14.836 -4.351 3.850) 15.933 2.182 ( -1.110 2.332 1.073) 2.796 2.388 ( -4.200 -0.640 -5.318) 6.806 2.558 ( -5.987 4.802 -1.988) 7.928 2.724 ( -2.241 2.612 1.028) 3.592 2.827 ( -0.436 -2.733 1.175) 3.007 2.987 ( 0.069 0.774 3.495) 3.580 3.118 ( 3.893 -2.561 4.095) 6.203 3.249 ( -3.318 -2.270 -1.416) 4.262 3.324 ( -6.754 0.411 2.053) 7.071 3.434 ( -6.893 -2.659 -1.179) 7.482 3.631 ( 13.720 -5.535 7.544) 16.607 3.946 ( -0.824 -0.107 -3.244) 3.349 3.990 ( 0.849 0.876 -6.630) 6.741 4.110 ( -2.377 0.002 -10.074) 10.350 4.289 ( -2.303 6.671 5.367) 8.866 4.469 ( -0.831 -1.850 2.244) 3.025 5.236 ( 2.568 0.223 -1.325) 2.898 5.259 ( 1.051 1.001 0.938) 1.728 5.537 ( 3.030 5.892 -3.960) 7.719 5.668 ( 2.748 5.734 1.656) 6.571 5.759 ( 1.584 0.366 1.926) 2.521 5.816 ( 3.198 1.775 1.099) 3.819 5.887 ( 2.512 -0.384 -2.169) 3.342 5.967 ( 2.106 3.649 1.054) 4.343 6.174 ( 3.596 -1.083 -1.308) 3.977 6.266 ( 0.052 -3.088 -0.355) 3.109 6.414 ( -0.578 -0.080 -0.560) 0.809 6.562 ( -1.343 3.441 4.537) 5.850 7.146 ( -1.050 -2.308 0.387) 2.565 7.219 ( -1.421 -0.476 2.590) 2.992 7.297 ( -4.134 -5.016 1.948) 6.786 7.394 ( 0.202 -2.224 -2.516) 3.364 7.554 ( -7.362 -3.791 -0.554) 8.299 7.596 ( -1.989 -1.827 3.931) 4.769 7.759 ( -4.840 -2.321 -1.484) 5.569 8.118 ( 1.224 1.384 -0.738) 1.990 8.148 ( 5.996 0.124 4.749) 7.650 8.398 ( 0.934 1.589 -0.220) 1.857 8.451 ( 1.065 -0.983 -3.466) 3.757 8.646 ( -4.117 3.797 -0.172) 5.603 ======================= Grid point 116 (38/59) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 4.523 -0.000 -1.531) 4.775 1.905 ( 1.799 -0.000 -6.648) 6.887 2.234 ( 4.829 0.000 5.287) 7.161 2.342 ( 2.184 -0.000 -2.110) 3.037 2.544 ( -6.565 0.000 -0.093) 6.565 2.788 ( 0.292 0.000 2.327) 2.345 2.848 ( -1.851 0.000 1.901) 2.653 3.045 ( 2.748 0.000 2.718) 3.865 3.149 ( 1.601 0.000 3.880) 4.198 3.216 ( -3.550 -0.000 -2.856) 4.556 3.338 ( -7.784 0.000 1.140) 7.867 3.397 ( -1.377 0.000 0.842) 1.614 3.694 ( 0.812 -0.000 -0.768) 1.117 3.821 ( 1.327 -0.000 -5.354) 5.516 3.903 ( 0.923 -0.000 -5.601) 5.677 4.045 ( 3.331 -0.000 0.250) 3.340 4.419 ( -0.489 0.000 3.895) 3.926 4.468 ( -1.199 0.000 1.214) 1.707 5.214 ( 3.387 -0.000 -1.320) 3.635 5.294 ( 0.257 0.000 2.377) 2.391 5.521 ( 1.975 -0.000 -4.440) 4.859 5.740 ( 3.819 -0.000 -1.238) 4.015 5.762 ( 1.909 -0.000 -0.407) 1.952 5.792 ( 3.304 -0.000 -0.640) 3.366 5.918 ( 1.727 0.000 3.764) 4.141 6.000 ( 0.954 -0.000 -0.671) 1.166 6.141 ( -1.077 -0.000 -2.474) 2.699 6.275 ( 3.349 0.000 3.798) 5.063 6.381 ( -1.292 -0.000 -3.009) 3.275 6.645 ( -1.741 0.000 2.009) 2.659 7.131 ( -2.149 0.000 0.452) 2.196 7.272 ( -4.186 0.000 1.591) 4.478 7.275 ( 0.252 0.000 1.945) 1.961 7.341 ( 1.803 -0.000 -1.023) 2.074 7.518 ( -7.794 0.000 0.905) 7.847 7.651 ( 1.565 0.000 3.244) 3.602 7.712 ( -8.581 0.000 -1.783) 8.764 8.110 ( 4.733 -0.000 -0.667) 4.779 8.216 ( 4.295 0.000 3.557) 5.577 8.388 ( 0.507 -0.000 -2.605) 2.653 8.415 ( 0.558 -0.000 -0.140) 0.575 8.681 ( -2.954 0.000 0.845) 3.072 ======================= Grid point 123 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 1.370 1.370 -2.890) 3.479 2.115 ( 3.829 3.829 4.454) 7.011 2.241 ( -0.710 -0.710 -5.602) 5.692 2.277 ( 3.147 3.147 2.468) 5.090 2.465 ( 2.002 2.002 1.255) 3.098 2.672 ( -2.338 -2.338 -2.089) 3.911 2.884 ( -0.755 -0.755 1.798) 2.091 2.931 ( -1.808 -1.808 2.263) 3.415 3.170 ( -2.681 -2.681 4.816) 6.129 3.252 ( -4.706 -4.706 3.905) 7.716 3.264 ( -1.611 -1.611 -2.112) 3.107 3.399 ( -4.062 -4.062 1.451) 5.925 3.832 ( -3.337 -3.337 -1.720) 5.023 3.930 ( 3.109 3.109 -2.450) 5.033 4.012 ( 4.247 4.247 1.559) 6.205 4.067 ( -1.699 -1.699 -7.996) 8.349 4.189 ( 4.949 4.949 0.312) 7.006 4.478 ( -1.468 -1.468 3.286) 3.887 5.252 ( 1.660 1.660 -0.262) 2.362 5.266 ( 1.666 1.666 -0.144) 2.361 5.511 ( 5.233 5.233 -4.684) 8.759 5.641 ( 5.391 5.391 1.971) 7.875 5.766 ( 1.557 1.557 3.010) 3.729 5.824 ( 3.504 3.504 0.954) 5.047 5.931 ( 1.835 1.835 0.219) 2.604 5.934 ( 3.637 3.637 -1.360) 5.320 6.222 ( -0.377 -0.377 -3.824) 3.861 6.288 ( -2.099 -2.099 -1.566) 3.356 6.435 ( 1.139 1.139 3.254) 3.631 6.494 ( 0.826 0.826 1.540) 1.933 7.163 ( -3.042 -3.042 2.771) 5.118 7.189 ( -3.229 -3.229 1.327) 4.756 7.325 ( -3.543 -3.543 0.893) 5.090 7.404 ( -1.415 -1.415 -1.069) 2.268 7.549 ( -8.365 -8.365 1.802) 11.966 7.570 ( -3.144 -3.144 2.257) 4.987 7.759 ( -1.772 -1.772 -2.899) 3.832 8.072 ( 0.433 0.433 3.390) 3.445 8.247 ( 4.875 4.875 1.513) 7.058 8.386 ( 1.641 1.641 -0.048) 2.321 8.483 ( -0.566 -0.566 -3.444) 3.536 8.556 ( 0.753 0.753 0.080) 1.067 ======================= Grid point 125 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -1.564 -1.032 -10.031) 10.205 1.922 ( -4.250 -5.547 -15.621) 17.113 2.318 ( 3.820 1.241 3.972) 5.649 2.370 ( 5.568 5.007 4.085) 8.530 2.535 ( 4.516 -3.448 4.823) 7.453 2.707 ( -3.661 7.170 2.715) 8.496 2.867 ( 2.041 -3.705 2.031) 4.693 3.002 ( -4.293 3.892 2.381) 6.265 3.146 ( -4.409 -4.427 1.643) 6.460 3.222 ( -3.704 -3.792 2.718) 5.957 3.260 ( -1.529 -1.487 -0.224) 2.145 3.398 ( -1.240 -0.974 3.333) 3.687 3.634 ( -7.572 -4.722 -14.361) 16.908 3.836 ( -1.105 0.554 -9.179) 9.262 3.978 ( 4.110 -0.734 1.851) 4.567 4.135 ( 9.869 1.156 5.091) 11.165 4.343 ( -0.476 7.095 4.155) 8.235 4.486 ( -1.077 -2.607 1.810) 3.351 5.266 ( 3.381 0.445 -0.143) 3.413 5.295 ( 1.313 1.570 1.384) 2.470 5.517 ( 3.484 4.769 -4.977) 7.723 5.740 ( 3.832 4.559 0.833) 6.014 5.816 ( 2.953 -0.445 1.075) 3.174 5.858 ( 4.530 1.270 -1.952) 5.093 5.936 ( 2.789 2.223 -0.068) 3.568 5.978 ( 0.434 3.279 -1.238) 3.532 6.156 ( 1.235 -2.531 -3.102) 4.190 6.264 ( -3.552 1.116 0.559) 3.765 6.435 ( 4.609 -3.577 0.177) 5.836 6.565 ( -3.531 4.900 1.355) 6.190 7.128 ( -2.141 -4.007 -0.957) 4.643 7.198 ( -4.732 0.111 1.574) 4.988 7.305 ( -1.032 -3.796 3.368) 5.179 7.360 ( -2.601 -1.269 -0.561) 2.948 7.455 ( -6.615 -6.893 2.851) 9.970 7.590 ( -4.993 0.146 1.214) 5.140 7.698 ( -0.131 -1.983 -0.887) 2.177 8.115 ( 0.210 1.272 0.982) 1.621 8.330 ( 6.876 0.155 2.717) 7.394 8.384 ( -0.355 1.055 -1.672) 2.009 8.430 ( 1.832 -0.591 -0.493) 1.987 8.613 ( -1.667 3.437 1.895) 4.265 ======================= Grid point 126 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -7.291 -0.000 -18.212) 19.618 1.641 ( -8.462 -0.000 -16.244) 18.316 2.345 ( -2.459 0.000 -0.012) 2.459 2.493 ( 10.693 -0.000 6.901) 12.727 2.595 ( 4.688 0.000 6.199) 7.772 2.819 ( 0.847 -0.000 0.491) 0.979 2.839 ( -1.177 0.000 0.161) 1.188 3.022 ( -0.114 -0.000 -13.955) 13.956 3.074 ( -8.735 0.000 -6.503) 10.890 3.163 ( -2.728 0.000 2.590) 3.762 3.274 ( -6.183 0.000 4.672) 7.750 3.439 ( -0.100 -0.000 -2.302) 2.304 3.487 ( 0.862 0.000 5.984) 6.046 3.728 ( -5.454 -0.000 -4.636) 7.158 4.056 ( 3.553 0.000 7.809) 8.579 4.209 ( 10.424 -0.000 4.108) 11.205 4.448 ( -0.088 0.000 0.148) 0.172 4.463 ( -1.552 0.000 0.670) 1.691 5.268 ( 5.094 -0.000 0.090) 5.095 5.341 ( 0.943 0.000 2.687) 2.848 5.486 ( 1.430 -0.000 -4.020) 4.266 5.749 ( 4.867 -0.000 -3.613) 6.061 5.809 ( 2.806 -0.000 0.012) 2.806 5.848 ( 4.561 -0.000 -0.889) 4.647 5.957 ( 0.254 -0.000 -2.022) 2.038 5.984 ( -0.238 -0.000 -2.052) 2.066 6.072 ( -0.953 -0.000 -4.586) 4.684 6.292 ( -4.518 0.000 1.285) 4.697 6.416 ( 6.896 -0.000 2.051) 7.194 6.626 ( -3.040 0.000 1.323) 3.315 7.054 ( -4.049 -0.000 -4.247) 5.868 7.195 ( -2.658 -0.000 -3.137) 4.111 7.286 ( -5.136 0.000 0.672) 5.180 7.334 ( -1.790 0.000 -0.945) 2.025 7.514 ( -2.394 0.000 8.711) 9.034 7.567 ( -4.781 0.000 -3.282) 5.799 7.704 ( -0.304 0.000 2.985) 3.000 8.147 ( 0.774 0.000 2.575) 2.689 8.340 ( 2.681 -0.000 0.380) 2.708 8.366 ( 0.121 -0.000 -0.674) 0.685 8.459 ( 7.163 -0.000 2.212) 7.497 8.679 ( -1.668 0.000 2.891) 3.337 ======================= Grid point 133 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -4.574 -4.574 -18.664) 19.753 1.572 ( -5.283 -5.283 -20.705) 22.012 2.309 ( -2.031 -2.031 -0.941) 3.023 2.589 ( 5.934 5.934 6.752) 10.771 2.674 ( 2.117 2.117 -0.645) 3.063 2.752 ( 3.389 3.389 7.154) 8.611 2.904 ( -1.539 -1.539 2.512) 3.324 2.962 ( -2.907 -2.907 -4.569) 6.147 3.006 ( -0.529 -0.529 -21.587) 21.600 3.165 ( -3.269 -3.269 2.991) 5.506 3.209 ( -4.617 -4.617 5.891) 8.794 3.446 ( 1.534 1.534 2.513) 3.320 3.514 ( -0.954 -0.954 6.917) 7.047 3.672 ( -2.664 -2.664 -6.717) 7.701 4.080 ( 1.102 1.102 7.369) 7.532 4.316 ( 3.831 3.831 2.506) 5.969 4.396 ( 2.203 2.203 1.845) 3.620 4.477 ( -1.742 -1.742 -0.492) 2.512 5.324 ( 2.059 2.059 1.499) 3.274 5.337 ( 1.523 1.523 2.095) 3.005 5.488 ( 2.298 2.298 -5.185) 6.119 5.794 ( 3.831 3.831 -1.398) 5.595 5.852 ( 0.837 0.837 -1.411) 1.842 5.889 ( 2.810 2.810 -2.563) 4.729 5.914 ( 2.695 2.695 -3.331) 5.062 5.977 ( 0.175 0.175 -1.711) 1.729 6.091 ( -1.475 -1.475 -7.805) 8.079 6.241 ( -2.079 -2.079 4.689) 5.534 6.514 ( 2.412 2.412 1.124) 3.591 6.557 ( 0.480 0.480 3.083) 3.156 7.027 ( -2.940 -2.940 -5.747) 7.094 7.167 ( -0.972 -0.972 -1.532) 2.059 7.267 ( -6.195 -6.195 -2.871) 9.219 7.306 ( -1.889 -1.889 0.168) 2.676 7.498 ( -2.259 -2.259 10.750) 11.215 7.531 ( -1.401 -1.401 -2.463) 3.161 7.707 ( -0.480 -0.480 2.096) 2.203 8.150 ( 0.501 0.501 2.796) 2.884 8.352 ( 0.218 0.218 -0.645) 0.715 8.366 ( -0.410 -0.410 -0.585) 0.823 8.549 ( 3.793 3.793 5.759) 7.870 8.640 ( 1.372 1.372 1.761) 2.620 ======================= Grid point 134 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -6.646 -0.000 -23.153) 24.088 1.223 ( -9.188 -0.000 -22.280) 24.101 2.147 ( -9.212 -0.000 -25.056) 26.696 2.544 ( 2.018 -0.000 -11.448) 11.625 2.707 ( 4.863 -0.000 2.549) 5.491 2.746 ( 0.629 0.000 0.662) 0.913 2.843 ( -3.245 0.000 1.806) 3.714 2.930 ( 3.111 -0.000 -1.168) 3.323 3.019 ( 2.424 0.000 6.762) 7.183 3.203 ( -0.984 0.000 5.221) 5.313 3.259 ( -4.911 0.000 3.288) 5.910 3.420 ( -0.007 -0.000 -4.376) 4.376 3.645 ( 1.756 0.000 10.636) 10.780 3.678 ( -2.534 0.000 8.288) 8.667 4.214 ( 1.907 0.000 9.038) 9.237 4.331 ( 3.500 -0.000 -2.927) 4.563 4.423 ( -0.047 -0.000 -2.489) 2.489 4.435 ( -1.506 -0.000 -1.577) 2.181 5.345 ( 5.199 -0.000 -1.141) 5.323 5.395 ( 0.861 0.000 2.886) 3.012 5.444 ( -1.548 0.000 -1.080) 1.887 5.778 ( 6.013 -0.000 -4.036) 7.242 5.831 ( 2.224 -0.000 -2.626) 3.441 5.873 ( 1.054 -0.000 -2.863) 3.051 5.896 ( -0.839 -0.000 -4.800) 4.873 5.923 ( -0.205 -0.000 -4.258) 4.263 5.957 ( -2.749 -0.000 -5.897) 6.506 6.309 ( -1.040 0.000 5.718) 5.812 6.550 ( 6.712 -0.000 2.117) 7.038 6.618 ( -1.200 0.000 2.054) 2.379 6.918 ( -4.308 -0.000 -5.421) 6.925 7.104 ( -0.974 -0.000 -5.331) 5.419 7.150 ( -6.808 0.000 -4.768) 8.312 7.306 ( -2.581 0.000 1.441) 2.956 7.480 ( -0.983 -0.000 -2.854) 3.018 7.630 ( -1.047 0.000 8.591) 8.655 7.742 ( -0.342 0.000 3.233) 3.251 8.205 ( -0.276 0.000 4.357) 4.365 8.359 ( 0.607 0.000 0.946) 1.124 8.366 ( -0.281 0.000 1.014) 1.052 8.628 ( 8.564 -0.000 2.259) 8.857 8.700 ( -1.289 0.000 3.073) 3.332 ======================= Grid point 143 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.783 ( 0.000 -0.000 -26.141) 26.141 0.783 ( 0.000 -0.000 -26.141) 26.141 1.490 ( 0.000 -0.000 -47.185) 47.185 2.522 ( -0.000 0.000 2.314) 2.314 2.762 ( -0.000 0.000 0.675) 0.675 2.762 ( -0.000 0.000 0.675) 0.675 2.869 ( -0.000 0.000 4.063) 4.063 2.884 ( 0.000 -0.000 -4.755) 4.755 3.137 ( 0.000 -0.000 -3.057) 3.057 3.267 ( -0.000 0.000 4.174) 4.174 3.267 ( -0.000 0.000 4.174) 4.174 3.411 ( -0.000 0.000 8.831) 8.831 3.823 ( -0.000 0.000 11.164) 11.164 3.823 ( -0.000 0.000 11.164) 11.164 4.243 ( 0.000 -0.000 -10.017) 10.017 4.362 ( -0.000 0.000 8.245) 8.245 4.379 ( 0.000 -0.000 -4.294) 4.294 4.379 ( 0.000 -0.000 -4.294) 4.294 5.332 ( 0.000 -0.000 -4.886) 4.886 5.450 ( -0.000 0.000 3.459) 3.459 5.450 ( -0.000 0.000 3.459) 3.459 5.750 ( 0.000 -0.000 -7.702) 7.702 5.765 ( 0.000 -0.000 -5.612) 5.612 5.819 ( 0.000 -0.000 -3.433) 3.433 5.819 ( 0.000 -0.000 -3.433) 3.433 5.883 ( 0.000 -0.000 -2.608) 2.608 5.883 ( 0.000 -0.000 -2.608) 2.608 6.388 ( -0.000 0.000 5.232) 5.232 6.642 ( -0.000 0.000 1.603) 1.603 6.642 ( -0.000 0.000 1.603) 1.603 6.793 ( 0.000 -0.000 -5.125) 5.125 7.023 ( 0.000 -0.000 -4.512) 4.512 7.023 ( 0.000 -0.000 -4.512) 4.512 7.300 ( -0.000 0.000 0.700) 0.700 7.443 ( 0.000 -0.000 -1.421) 1.421 7.722 ( -0.000 0.000 5.211) 5.211 7.790 ( -0.000 0.000 3.426) 3.426 8.263 ( -0.000 0.000 4.156) 4.156 8.385 ( -0.000 0.000 1.408) 1.408 8.385 ( -0.000 0.000 1.408) 1.408 8.693 ( -0.000 0.000 0.298) 0.298 8.769 ( -0.000 0.000 3.808) 3.808 ======================= Grid point 163 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -0.498 -0.498 0.000) 0.705 2.078 ( 0.498 0.498 0.000) 0.705 2.241 ( -2.308 -2.308 0.000) 3.264 2.241 ( 2.308 2.308 0.000) 3.264 2.587 ( -4.375 -4.375 0.000) 6.188 2.587 ( 4.375 4.375 0.000) 6.188 2.750 ( -1.695 -1.695 0.000) 2.397 2.750 ( 1.695 1.695 0.000) 2.397 3.469 ( -2.712 -2.712 0.000) 3.836 3.469 ( 2.712 2.712 0.000) 3.836 3.524 ( -1.025 -1.025 0.000) 1.449 3.524 ( 1.025 1.025 0.000) 1.449 3.736 ( -3.295 -3.295 0.000) 4.660 3.736 ( 3.295 3.295 0.000) 4.660 4.164 ( -3.213 -3.213 -0.000) 4.544 4.164 ( 3.213 3.213 -0.000) 4.544 4.192 ( -4.907 -4.907 0.000) 6.939 4.192 ( 4.907 4.907 0.000) 6.939 5.190 ( -0.343 -0.343 0.000) 0.485 5.190 ( 0.343 0.343 0.000) 0.485 5.375 ( -3.664 -3.664 0.000) 5.182 5.375 ( 3.664 3.664 0.000) 5.182 5.731 ( -0.832 -0.832 0.000) 1.176 5.731 ( 0.832 0.832 0.000) 1.176 5.837 ( -0.729 -0.729 0.000) 1.031 5.837 ( 0.729 0.729 0.000) 1.031 6.248 ( -3.328 -3.328 0.000) 4.707 6.248 ( 3.328 3.328 0.000) 4.707 6.444 ( -0.055 -0.055 0.000) 0.078 6.444 ( 0.055 0.055 0.000) 0.078 7.397 ( -1.049 -1.049 -0.000) 1.484 7.397 ( 1.049 1.049 -0.000) 1.484 7.408 ( -0.671 -0.671 0.000) 0.948 7.408 ( 0.671 0.671 0.000) 0.948 7.851 ( -1.933 -1.933 -0.000) 2.734 7.851 ( 1.933 1.933 -0.000) 2.734 7.867 ( -4.771 -4.771 0.000) 6.747 7.867 ( 4.771 4.771 0.000) 6.747 8.287 ( -4.301 -4.301 -0.000) 6.083 8.287 ( 4.301 4.301 0.000) 6.083 8.394 ( -0.679 -0.679 0.000) 0.961 8.394 ( 0.679 0.679 0.000) 0.961 ======================= Grid point 170 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 22.015 -0.000 0.000) 22.015 1.501 ( 23.013 -0.000 0.000) 23.013 2.258 ( -5.771 0.000 -0.000) 5.771 2.380 ( 16.793 -0.000 0.000) 16.793 2.643 ( -5.665 0.000 -0.000) 5.665 2.737 ( 10.051 -0.000 0.000) 10.051 2.807 ( -1.734 0.000 -0.000) 1.734 3.003 ( -3.599 0.000 -0.000) 3.599 3.012 ( 0.028 -0.000 0.000) 0.028 3.226 ( 0.157 -0.000 0.000) 0.157 3.283 ( 1.094 -0.000 0.000) 1.094 3.502 ( -11.341 0.000 -0.000) 11.341 3.633 ( -11.784 0.000 -0.000) 11.784 3.900 ( 9.481 -0.000 0.000) 9.481 4.125 ( -2.101 0.000 -0.000) 2.101 4.269 ( -3.650 0.000 -0.000) 3.650 4.316 ( -4.776 0.000 -0.000) 4.776 4.433 ( 2.094 -0.000 0.000) 2.094 5.214 ( 2.143 -0.000 0.000) 2.143 5.264 ( -1.444 0.000 -0.000) 1.444 5.602 ( 1.967 -0.000 0.000) 1.967 5.646 ( 0.660 -0.000 0.000) 0.660 5.723 ( -0.790 0.000 -0.000) 0.790 5.802 ( 1.530 -0.000 0.000) 1.530 5.862 ( 5.244 -0.000 0.000) 5.244 5.982 ( -0.642 0.000 -0.000) 0.642 6.033 ( 8.889 -0.000 0.000) 8.889 6.323 ( -1.659 0.000 -0.000) 1.659 6.419 ( -2.459 0.000 -0.000) 2.459 6.487 ( -2.001 0.000 -0.000) 2.001 7.086 ( 2.872 -0.000 0.000) 2.872 7.198 ( 7.406 -0.000 0.000) 7.406 7.314 ( -7.616 0.000 -0.000) 7.616 7.441 ( -1.841 0.000 -0.000) 1.841 7.541 ( 0.100 -0.000 0.000) 0.100 7.636 ( -2.846 0.000 -0.000) 2.846 7.802 ( -8.458 0.000 -0.000) 8.458 7.950 ( 9.146 -0.000 0.000) 9.146 8.184 ( -6.002 0.000 -0.000) 6.002 8.400 ( 0.683 -0.000 0.000) 0.683 8.486 ( 1.507 -0.000 0.000) 1.507 8.749 ( -4.100 0.000 -0.000) 4.100 ======================= Grid point 179 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 18.611 -2.748 0.000) 18.813 1.850 ( 19.879 -3.921 0.000) 20.262 2.169 ( -2.293 4.368 -0.000) 4.933 2.483 ( -3.590 4.298 -0.000) 5.600 2.571 ( -1.291 -3.359 0.000) 3.598 2.739 ( -3.515 1.202 -0.000) 3.715 2.825 ( -1.099 0.517 -0.000) 1.215 2.951 ( -6.385 -0.471 -0.000) 6.403 3.027 ( 2.436 -3.632 0.000) 4.373 3.250 ( -0.860 0.884 -0.000) 1.233 3.313 ( -5.092 -1.342 -0.000) 5.266 3.433 ( -3.055 -1.344 -0.000) 3.337 3.527 ( 5.298 -6.884 0.000) 8.687 4.008 ( 5.863 2.563 0.000) 6.399 4.108 ( 1.091 1.722 -0.000) 2.038 4.151 ( -7.036 4.604 -0.000) 8.408 4.295 ( -0.828 -3.100 0.000) 3.209 4.429 ( -1.235 1.465 -0.000) 1.916 5.239 ( 2.560 0.939 0.000) 2.727 5.270 ( 1.216 0.317 0.000) 1.257 5.583 ( 5.041 6.077 -0.000) 7.896 5.649 ( 0.950 3.576 -0.000) 3.700 5.729 ( 1.374 -0.090 0.000) 1.376 5.790 ( 1.616 4.139 -0.000) 4.443 5.914 ( 5.068 2.834 0.000) 5.806 5.963 ( 1.984 3.440 -0.000) 3.971 6.185 ( 6.237 -4.611 0.000) 7.756 6.328 ( 0.335 -2.175 0.000) 2.200 6.402 ( -2.113 -0.678 -0.000) 2.219 6.437 ( -2.206 2.296 -0.000) 3.184 7.133 ( 0.635 -1.890 0.000) 1.994 7.216 ( -6.682 -3.969 -0.000) 7.772 7.296 ( 1.589 -1.539 0.000) 2.212 7.386 ( -3.596 0.797 -0.000) 3.683 7.535 ( -5.488 -5.233 -0.000) 7.583 7.581 ( -7.483 -3.294 -0.000) 8.176 7.780 ( 2.040 -2.623 0.000) 3.322 8.023 ( -3.603 2.081 -0.000) 4.161 8.167 ( 8.581 -0.430 0.000) 8.591 8.391 ( 0.528 2.769 -0.000) 2.819 8.511 ( 0.884 -1.124 0.000) 1.430 8.653 ( -4.994 2.900 -0.000) 5.775 ======================= Grid point 180 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 18.738 -0.000 3.156) 19.002 1.857 ( 19.574 -0.000 4.609) 20.109 2.203 ( -1.367 0.000 -0.115) 1.372 2.442 ( -2.458 -0.000 -4.393) 5.033 2.602 ( -3.321 0.000 3.294) 4.678 2.748 ( -4.297 0.000 -1.780) 4.651 2.811 ( -0.685 -0.000 -2.692) 2.778 2.939 ( -4.691 0.000 2.315) 5.232 3.043 ( 0.922 0.000 3.869) 3.977 3.238 ( 0.855 -0.000 -0.325) 0.915 3.321 ( -12.481 0.000 -0.008) 12.481 3.445 ( 0.423 -0.000 -0.338) 0.541 3.481 ( 7.699 -0.000 4.611) 8.974 3.992 ( 3.843 -0.000 -3.395) 5.128 4.086 ( 1.286 -0.000 -4.584) 4.761 4.229 ( -2.178 -0.000 -5.601) 6.010 4.246 ( -3.412 0.000 6.456) 7.302 4.439 ( -1.258 0.000 0.067) 1.260 5.249 ( 2.192 -0.000 0.381) 2.225 5.263 ( 1.746 -0.000 -1.014) 2.019 5.632 ( 2.704 -0.000 -1.407) 3.048 5.686 ( 3.053 -0.000 1.622) 3.457 5.729 ( 0.486 0.000 1.435) 1.515 5.817 ( 2.840 -0.000 -0.152) 2.844 5.938 ( 2.701 -0.000 -2.748) 3.854 5.980 ( 3.917 -0.000 0.445) 3.942 6.162 ( 6.519 -0.000 1.483) 6.686 6.267 ( -1.415 -0.000 -3.693) 3.955 6.418 ( -1.103 0.000 0.913) 1.432 6.496 ( -1.474 0.000 5.739) 5.926 7.129 ( 0.522 0.000 1.334) 1.432 7.205 ( -8.305 0.000 2.504) 8.674 7.234 ( 1.426 -0.000 -4.080) 4.322 7.413 ( -1.117 -0.000 -1.031) 1.520 7.507 ( -4.539 0.000 3.488) 5.724 7.550 ( -8.244 0.000 -0.715) 8.275 7.757 ( -0.404 -0.000 -0.592) 0.717 8.072 ( 0.266 0.000 4.452) 4.460 8.152 ( 6.188 -0.000 -1.505) 6.368 8.412 ( 0.930 -0.000 0.074) 0.932 8.486 ( 0.764 -0.000 -2.244) 2.370 8.675 ( -5.455 0.000 -0.116) 5.456 ======================= Grid point 186 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 9.452 1.648 0.000) 9.594 1.983 ( 1.648 9.452 0.000) 9.594 2.232 ( 13.893 -5.748 0.000) 15.036 2.232 ( -5.748 13.893 -0.000) 15.036 2.665 ( -1.841 -3.097 0.000) 3.603 2.665 ( -3.097 -1.841 0.000) 3.603 2.843 ( -1.405 -7.466 0.000) 7.597 2.843 ( -7.466 -1.405 -0.000) 7.597 3.137 ( -0.893 -4.910 0.000) 4.991 3.137 ( -4.910 -0.893 0.000) 4.991 3.348 ( -2.512 -4.048 0.000) 4.764 3.348 ( -4.048 -2.512 0.000) 4.764 3.852 ( 13.790 -7.092 0.000) 15.507 3.852 ( -7.092 13.790 -0.000) 15.507 4.088 ( 2.477 1.744 0.000) 3.029 4.088 ( 1.744 2.477 0.000) 3.029 4.364 ( -0.252 -1.377 0.000) 1.400 4.364 ( -1.377 -0.252 0.000) 1.400 5.265 ( 2.165 1.135 0.000) 2.445 5.265 ( 1.135 2.165 -0.000) 2.445 5.599 ( 5.901 4.526 0.000) 7.437 5.599 ( 4.526 5.901 0.000) 7.437 5.753 ( 2.326 2.052 0.000) 3.102 5.753 ( 2.052 2.326 0.000) 3.102 5.941 ( 4.223 3.378 0.000) 5.408 5.941 ( 3.378 4.223 0.000) 5.408 6.327 ( 1.078 -2.682 0.000) 2.891 6.327 ( -2.682 1.078 0.000) 2.891 6.381 ( 0.055 -0.585 0.000) 0.588 6.381 ( -0.585 0.055 0.000) 0.588 7.173 ( -2.854 -3.774 0.000) 4.731 7.173 ( -3.774 -2.854 0.000) 4.731 7.336 ( -1.696 -2.124 0.000) 2.719 7.336 ( -2.124 -1.696 0.000) 2.719 7.541 ( -6.289 -7.113 0.000) 9.494 7.541 ( -7.113 -6.289 0.000) 9.494 7.893 ( 1.258 -1.107 0.000) 1.676 7.893 ( -1.107 1.258 0.000) 1.676 8.316 ( 5.054 2.079 0.000) 5.465 8.316 ( 2.079 5.054 0.000) 5.465 8.555 ( 0.703 -2.295 0.000) 2.400 8.555 ( -2.295 0.703 0.000) 2.400 ======================= Grid point 188 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 12.954 0.574 -1.021) 13.007 2.119 ( 11.027 2.144 2.386) 11.485 2.198 ( 7.503 0.513 1.135) 7.606 2.390 ( -4.590 3.699 -2.827) 6.537 2.529 ( -2.032 2.224 -3.580) 4.679 2.679 ( -4.235 -0.203 -0.814) 4.317 2.784 ( -2.672 -4.184 2.077) 5.382 2.869 ( -6.498 0.169 4.648) 7.991 3.041 ( -5.164 -7.239 3.968) 9.737 3.144 ( -12.230 -2.645 1.724) 12.631 3.279 ( 1.904 -1.178 -1.356) 2.617 3.359 ( -3.955 0.472 0.264) 3.992 3.765 ( 13.773 -4.780 1.226) 14.630 3.998 ( 0.972 4.161 -2.104) 4.763 4.092 ( 1.232 1.954 -3.536) 4.224 4.149 ( -0.997 5.070 0.719) 5.217 4.268 ( 2.241 -1.378 -3.160) 4.112 4.408 ( -2.831 -0.484 1.921) 3.455 5.276 ( 2.169 0.794 -0.062) 2.311 5.286 ( 1.525 0.783 -0.394) 1.759 5.648 ( 4.916 4.362 -2.066) 6.889 5.685 ( 2.828 4.064 1.424) 5.152 5.751 ( 1.396 0.574 0.398) 1.561 5.840 ( 3.601 2.857 2.569) 5.266 5.968 ( 3.077 2.016 -2.071) 4.221 6.012 ( 5.249 4.642 -0.116) 7.008 6.244 ( 2.318 -2.462 -1.918) 3.888 6.288 ( -0.617 -3.087 -3.216) 4.500 6.399 ( -0.582 0.939 2.041) 2.321 6.458 ( -1.625 1.204 5.840) 6.181 7.108 ( -2.746 -1.462 0.507) 3.152 7.154 ( -3.848 -2.516 0.084) 4.599 7.247 ( -2.207 -3.764 -1.134) 4.508 7.380 ( -4.048 -0.596 1.716) 4.437 7.439 ( -8.022 -5.191 -0.323) 9.560 7.484 ( -4.499 -3.212 2.801) 6.197 7.796 ( 2.297 -1.116 -4.514) 5.186 8.019 ( -1.448 2.278 6.085) 6.656 8.286 ( 7.854 0.170 -1.657) 8.029 8.411 ( 1.276 2.269 0.968) 2.777 8.502 ( 0.143 -1.699 -2.186) 2.772 8.579 ( -4.621 1.860 0.137) 4.984 ======================= Grid point 189 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 7.735 -0.000 -4.672) 9.037 2.064 ( 3.112 -0.000 -9.756) 10.240 2.250 ( 7.927 -0.000 4.925) 9.333 2.397 ( 5.279 -0.000 3.200) 6.173 2.485 ( -5.891 -0.000 -5.617) 8.140 2.742 ( -0.270 0.000 4.536) 4.544 2.776 ( -2.867 0.000 2.360) 3.713 2.942 ( -4.393 0.000 5.929) 7.379 3.069 ( -7.268 0.000 5.663) 9.214 3.142 ( -11.952 0.000 1.815) 12.090 3.263 ( 3.192 -0.000 -0.358) 3.212 3.363 ( -2.310 0.000 0.457) 2.355 3.737 ( 3.314 -0.000 -2.378) 4.079 3.952 ( 4.483 -0.000 -6.409) 7.821 4.027 ( 2.023 -0.000 -7.308) 7.583 4.119 ( 3.102 -0.000 -2.768) 4.158 4.340 ( 0.656 0.000 6.354) 6.387 4.419 ( -2.504 0.000 1.701) 3.027 5.279 ( 2.654 -0.000 -0.842) 2.784 5.289 ( 1.793 -0.000 0.769) 1.951 5.633 ( 3.899 -0.000 -4.921) 6.278 5.757 ( 2.067 0.000 2.895) 3.557 5.778 ( 1.721 0.000 2.399) 2.953 5.891 ( 5.151 -0.000 0.914) 5.232 5.938 ( 4.137 -0.000 -2.129) 4.653 6.039 ( 3.704 -0.000 -1.352) 3.943 6.173 ( -1.104 -0.000 -4.283) 4.423 6.265 ( 0.913 0.000 1.941) 2.145 6.411 ( 1.244 -0.000 -0.468) 1.329 6.559 ( -2.975 0.000 4.919) 5.748 7.103 ( -2.183 0.000 -0.634) 2.273 7.162 ( -3.730 0.000 3.465) 5.091 7.229 ( -1.171 0.000 3.347) 3.547 7.346 ( -5.452 0.000 -1.591) 5.679 7.400 ( -7.552 0.000 -1.038) 7.623 7.537 ( -4.015 0.000 5.344) 6.684 7.725 ( 1.277 -0.000 -3.956) 4.157 8.106 ( -0.987 0.000 2.796) 2.965 8.288 ( 8.916 -0.000 2.116) 9.164 8.419 ( 0.520 -0.000 -1.340) 1.437 8.448 ( -0.178 -0.000 -3.000) 3.005 8.610 ( -3.922 0.000 1.694) 4.273 ======================= Grid point 196 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 2.830 2.830 -10.344) 11.091 2.094 ( -2.579 -2.579 -14.073) 14.538 2.329 ( -0.441 -0.441 -1.411) 1.543 2.381 ( 8.173 8.173 6.220) 13.126 2.564 ( 4.065 4.065 4.560) 7.337 2.623 ( 0.418 0.418 1.738) 1.836 2.831 ( -3.053 -3.053 3.803) 5.753 2.872 ( -1.694 -1.694 6.583) 7.006 3.016 ( -6.182 -6.182 4.600) 9.878 3.031 ( -8.687 -8.687 5.381) 13.412 3.299 ( 1.949 1.949 0.369) 2.781 3.343 ( -0.830 -0.830 1.938) 2.265 3.747 ( -2.287 -2.287 -10.515) 11.001 3.992 ( 1.337 1.337 -10.335) 10.506 4.056 ( 0.526 0.526 -7.384) 7.421 4.165 ( 5.342 5.342 6.690) 10.091 4.308 ( 2.974 2.974 2.737) 5.018 4.415 ( -2.552 -2.552 3.801) 5.242 5.298 ( 1.367 1.367 0.064) 1.935 5.306 ( 0.971 0.971 0.280) 1.402 5.658 ( 4.158 4.158 -5.586) 8.111 5.761 ( 2.673 2.673 2.997) 4.824 5.795 ( 0.484 0.484 3.517) 3.583 5.937 ( 3.999 3.999 1.551) 5.864 5.975 ( 1.284 1.284 -1.063) 2.104 6.051 ( 3.813 3.813 -4.565) 7.066 6.207 ( -3.432 -3.432 -2.855) 5.631 6.236 ( 1.484 1.484 -1.622) 2.652 6.459 ( 0.520 0.520 3.702) 3.775 6.497 ( -0.826 -0.826 2.048) 2.358 7.100 ( -2.097 -2.097 1.107) 3.165 7.121 ( 0.465 0.465 2.971) 3.043 7.229 ( -2.938 -2.938 2.148) 4.677 7.316 ( -6.988 -6.988 0.040) 9.883 7.321 ( -3.972 -3.972 0.061) 5.618 7.506 ( -1.574 -1.574 4.004) 4.581 7.744 ( 0.532 0.532 -4.410) 4.474 8.098 ( 1.163 1.163 3.131) 3.537 8.363 ( 2.934 2.934 2.385) 4.785 8.417 ( 0.586 0.586 -2.656) 2.782 8.455 ( -1.234 -1.234 -2.633) 3.159 8.566 ( 0.073 0.073 3.000) 3.002 ======================= Grid point 197 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -1.760 -0.000 -17.295) 17.384 1.817 ( -3.058 -0.000 -18.464) 18.716 2.304 ( -2.697 0.000 -0.596) 2.762 2.563 ( 10.289 -0.000 5.611) 11.719 2.604 ( 9.299 -0.000 6.176) 11.163 2.765 ( -3.562 0.000 2.991) 4.651 2.805 ( -0.636 0.000 3.352) 3.412 2.958 ( -4.273 0.000 3.486) 5.515 3.032 ( -4.757 0.000 5.447) 7.232 3.068 ( -8.166 0.000 7.408) 11.025 3.317 ( 5.542 -0.000 -5.294) 7.665 3.392 ( -0.164 0.000 5.471) 5.474 3.492 ( -6.620 -0.000 -14.976) 16.374 3.821 ( -0.946 -0.000 -13.116) 13.150 4.015 ( 1.422 0.000 1.607) 2.146 4.285 ( 8.359 -0.000 4.890) 9.684 4.409 ( -0.861 0.000 3.182) 3.296 4.425 ( -1.465 0.000 2.666) 3.042 5.315 ( 2.264 -0.000 0.807) 2.404 5.325 ( 0.977 0.000 1.425) 1.728 5.601 ( 2.732 -0.000 -6.520) 7.069 5.829 ( 2.888 -0.000 1.755) 3.379 5.840 ( 1.957 0.000 2.108) 2.876 5.945 ( 3.792 -0.000 -2.807) 4.719 5.981 ( 2.668 -0.000 -0.591) 2.732 6.033 ( 0.648 -0.000 -4.121) 4.171 6.130 ( 1.062 -0.000 -0.234) 1.088 6.219 ( -4.486 -0.000 -4.039) 6.036 6.476 ( 4.599 -0.000 2.321) 5.151 6.545 ( -3.839 0.000 2.383) 4.518 7.079 ( -0.492 -0.000 -3.354) 3.390 7.180 ( 0.027 0.000 1.764) 1.764 7.220 ( -3.640 0.000 -0.575) 3.685 7.291 ( -4.296 0.000 2.503) 4.972 7.314 ( -5.493 0.000 7.486) 9.286 7.535 ( -2.213 0.000 1.075) 2.460 7.699 ( 0.824 -0.000 -1.714) 1.901 8.132 ( 0.824 0.000 0.959) 1.264 8.376 ( 0.617 -0.000 -2.231) 2.315 8.383 ( -0.592 -0.000 -2.483) 2.552 8.477 ( 3.492 0.000 6.205) 7.120 8.619 ( -0.419 0.000 3.024) 3.053 ======================= Grid point 205 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 0.000 -0.000 -22.208) 22.208 1.492 ( 0.000 -0.000 -22.208) 22.208 2.268 ( 0.000 -0.000 -2.964) 2.964 2.733 ( -0.000 0.000 1.461) 1.461 2.733 ( -0.000 0.000 1.461) 1.461 2.746 ( -0.000 0.000 4.337) 4.337 2.874 ( 0.000 -0.000 -17.915) 17.915 2.910 ( -0.000 0.000 10.874) 10.874 3.034 ( 0.000 -0.000 -15.640) 15.640 3.104 ( -0.000 0.000 6.866) 6.866 3.104 ( -0.000 0.000 6.866) 6.866 3.505 ( -0.000 0.000 9.518) 9.518 3.505 ( -0.000 0.000 9.518) 9.518 3.604 ( 0.000 -0.000 -13.998) 13.998 4.096 ( -0.000 0.000 7.756) 7.756 4.395 ( 0.000 -0.000 -0.087) 0.087 4.430 ( -0.000 0.000 0.865) 0.865 4.430 ( -0.000 0.000 0.865) 0.865 5.359 ( -0.000 0.000 2.441) 2.441 5.359 ( -0.000 0.000 2.441) 2.441 5.518 ( 0.000 -0.000 -7.248) 7.248 5.874 ( 0.000 -0.000 -0.027) 0.027 5.874 ( 0.000 -0.000 -0.027) 0.027 5.915 ( 0.000 -0.000 -3.791) 3.791 5.977 ( 0.000 -0.000 -3.506) 3.506 5.977 ( 0.000 -0.000 -3.506) 3.506 6.040 ( 0.000 -0.000 -11.181) 11.181 6.203 ( -0.000 0.000 6.631) 6.631 6.562 ( -0.000 0.000 3.431) 3.431 6.562 ( -0.000 0.000 3.431) 3.431 6.981 ( 0.000 -0.000 -7.098) 7.098 7.168 ( 0.000 -0.000 -3.549) 3.549 7.168 ( 0.000 -0.000 -3.549) 3.549 7.261 ( -0.000 0.000 1.394) 1.394 7.457 ( -0.000 0.000 12.742) 12.742 7.512 ( 0.000 -0.000 -2.051) 2.051 7.702 ( -0.000 0.000 1.575) 1.575 8.158 ( -0.000 0.000 2.031) 2.031 8.356 ( 0.000 -0.000 -0.350) 0.350 8.356 ( 0.000 -0.000 -0.350) 0.350 8.608 ( -0.000 0.000 7.059) 7.059 8.659 ( -0.000 0.000 2.173) 2.173 ======================= Grid point 254 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 17.844 -0.000 0.000) 17.844 2.104 ( 17.976 -0.000 0.000) 17.976 2.218 ( 3.524 -0.000 0.000) 3.524 2.471 ( -5.332 0.000 -0.000) 5.332 2.512 ( 1.029 -0.000 0.000) 1.029 2.704 ( -4.027 0.000 -0.000) 4.027 2.774 ( -6.453 0.000 -0.000) 6.453 2.845 ( -8.250 0.000 -0.000) 8.250 2.900 ( -8.101 0.000 -0.000) 8.101 3.114 ( -15.002 0.000 -0.000) 15.002 3.278 ( 2.213 -0.000 0.000) 2.213 3.370 ( -4.634 0.000 -0.000) 4.634 3.713 ( 19.517 -0.000 0.000) 19.517 4.091 ( -5.596 0.000 -0.000) 5.596 4.100 ( 3.724 -0.000 0.000) 3.724 4.193 ( 6.083 -0.000 0.000) 6.083 4.246 ( -1.114 0.000 -0.000) 1.114 4.410 ( -3.107 0.000 -0.000) 3.107 5.280 ( 2.260 -0.000 0.000) 2.260 5.296 ( 1.388 -0.000 0.000) 1.388 5.672 ( 2.499 -0.000 0.000) 2.499 5.719 ( 0.067 -0.000 0.000) 0.067 5.755 ( 6.410 -0.000 0.000) 6.410 5.851 ( 1.761 -0.000 0.000) 1.761 6.016 ( 5.055 -0.000 0.000) 5.055 6.048 ( 4.951 -0.000 0.000) 4.951 6.219 ( 3.161 -0.000 0.000) 3.161 6.315 ( 1.559 -0.000 0.000) 1.559 6.367 ( -2.636 0.000 -0.000) 2.636 6.425 ( -2.155 0.000 -0.000) 2.155 7.083 ( -4.445 0.000 -0.000) 4.445 7.116 ( -0.699 0.000 -0.000) 0.699 7.295 ( -3.657 0.000 -0.000) 3.657 7.327 ( -6.359 0.000 -0.000) 6.359 7.399 ( -4.861 0.000 -0.000) 4.861 7.437 ( -6.952 0.000 -0.000) 6.952 7.830 ( 5.814 -0.000 0.000) 5.814 7.983 ( -3.447 0.000 -0.000) 3.447 8.299 ( 8.953 -0.000 0.000) 8.953 8.419 ( 0.582 -0.000 0.000) 0.582 8.506 ( -0.365 0.000 -0.000) 0.365 8.592 ( -5.592 0.000 -0.000) 5.592 ======================= Grid point 262 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 9.282 6.932 0.000) 11.585 2.188 ( 6.932 9.282 0.000) 11.585 2.350 ( 9.586 -2.563 0.000) 9.923 2.350 ( -2.563 9.586 -0.000) 9.923 2.594 ( -0.706 -3.505 0.000) 3.576 2.594 ( -3.505 -0.706 0.000) 3.576 2.716 ( -3.123 -4.420 0.000) 5.412 2.716 ( -4.420 -3.123 0.000) 5.412 2.937 ( -4.658 -13.116 0.000) 13.919 2.937 ( -13.116 -4.658 -0.000) 13.919 3.315 ( 0.647 -0.958 0.000) 1.156 3.315 ( -0.958 0.647 0.000) 1.156 3.960 ( 5.136 1.205 0.000) 5.275 3.960 ( 1.205 5.136 0.000) 5.275 4.160 ( 4.209 1.675 0.000) 4.530 4.160 ( 1.675 4.209 0.000) 4.530 4.335 ( 0.407 -2.997 0.000) 3.024 4.335 ( -2.997 0.407 0.000) 3.024 5.302 ( 1.071 0.680 0.000) 1.268 5.302 ( 0.680 1.071 0.000) 1.268 5.701 ( 2.393 0.660 0.000) 2.483 5.701 ( 0.660 2.393 -0.000) 2.483 5.835 ( 3.415 2.905 0.000) 4.483 5.835 ( 2.905 3.415 0.000) 4.483 6.064 ( 4.248 4.074 0.000) 5.886 6.064 ( 4.074 4.248 0.000) 5.886 6.297 ( 0.307 -3.275 0.000) 3.289 6.297 ( -3.275 0.307 0.000) 3.289 6.373 ( 0.787 -0.632 0.000) 1.009 6.373 ( -0.632 0.787 0.000) 1.009 7.092 ( -0.756 -2.185 0.000) 2.312 7.092 ( -2.185 -0.756 0.000) 2.312 7.247 ( -4.463 -4.625 0.000) 6.427 7.247 ( -4.625 -4.463 0.000) 6.427 7.386 ( -3.194 -3.276 0.000) 4.575 7.386 ( -3.276 -3.194 0.000) 4.575 7.918 ( 1.704 0.983 0.000) 1.967 7.918 ( 0.983 1.704 0.000) 1.967 8.401 ( 2.624 1.824 0.000) 3.196 8.401 ( 1.824 2.624 0.000) 3.196 8.519 ( -0.690 -2.341 0.000) 2.441 8.519 ( -2.341 -0.690 0.000) 2.441 ======================= Grid point 264 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 9.965 -0.000 -6.926) 12.136 2.257 ( 2.126 -0.000 -10.534) 10.746 2.327 ( 8.149 -0.000 0.913) 8.200 2.398 ( 2.699 0.000 3.256) 4.229 2.535 ( 2.806 -0.000 -2.264) 3.605 2.635 ( -3.907 0.000 4.937) 6.295 2.714 ( -1.311 0.000 2.985) 3.261 2.795 ( -4.476 0.000 4.638) 6.446 2.829 ( -9.824 0.000 6.954) 12.036 2.921 ( -12.946 0.000 2.820) 13.249 3.303 ( 1.564 -0.000 0.021) 1.564 3.326 ( -1.650 0.000 0.237) 1.667 3.861 ( 2.995 -0.000 -7.281) 7.873 4.094 ( 6.162 0.000 5.208) 8.068 4.127 ( 2.719 -0.000 -5.325) 5.979 4.190 ( -0.670 -0.000 -5.442) 5.483 4.290 ( 2.771 0.000 3.129) 4.179 4.354 ( -3.985 0.000 0.642) 4.036 5.307 ( 1.232 -0.000 0.137) 1.240 5.310 ( 0.840 -0.000 -0.046) 0.841 5.725 ( 2.313 0.000 2.278) 3.246 5.738 ( 0.555 0.000 2.384) 2.448 5.790 ( 2.524 -0.000 -4.273) 4.963 5.922 ( 3.474 0.000 3.555) 4.971 6.032 ( 3.274 -0.000 -3.923) 5.110 6.146 ( 6.030 -0.000 -0.921) 6.100 6.228 ( -2.332 -0.000 -4.790) 5.327 6.250 ( 0.169 -0.000 -0.269) 0.318 6.411 ( 0.696 0.000 2.898) 2.980 6.435 ( -2.139 0.000 5.411) 5.819 7.075 ( 0.036 0.000 0.825) 0.825 7.110 ( -0.539 0.000 0.495) 0.732 7.156 ( -4.625 0.000 0.011) 4.625 7.269 ( -7.977 0.000 2.678) 8.415 7.305 ( -4.090 -0.000 -3.781) 5.570 7.427 ( -1.511 0.000 4.820) 5.051 7.827 ( 1.919 -0.000 -6.172) 6.464 8.038 ( 1.108 0.000 6.591) 6.684 8.374 ( 3.459 -0.000 -1.501) 3.770 8.451 ( 2.097 -0.000 0.113) 2.100 8.478 ( -0.952 -0.000 -2.231) 2.425 8.529 ( -3.433 0.000 1.783) 3.869 ======================= Grid point 272 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 2.052 ( 0.000 -0.000 -16.193) 16.193 2.052 ( 0.000 -0.000 -16.193) 16.193 2.296 ( 0.000 -0.000 -1.459) 1.459 2.577 ( -0.000 0.000 7.532) 7.532 2.663 ( -0.000 0.000 3.576) 3.576 2.663 ( -0.000 0.000 3.576) 3.576 2.708 ( -0.000 0.000 2.210) 2.210 2.869 ( -0.000 0.000 8.944) 8.944 2.869 ( -0.000 0.000 8.944) 8.944 2.876 ( -0.000 0.000 5.094) 5.094 3.331 ( -0.000 0.000 2.293) 2.293 3.331 ( -0.000 0.000 2.293) 2.293 3.711 ( 0.000 -0.000 -14.709) 14.709 4.011 ( 0.000 -0.000 -12.118) 12.118 4.069 ( 0.000 -0.000 -7.298) 7.298 4.272 ( -0.000 0.000 7.427) 7.427 4.353 ( -0.000 0.000 3.399) 3.399 4.353 ( -0.000 0.000 3.399) 3.399 5.320 ( -0.000 0.000 0.458) 0.458 5.320 ( -0.000 0.000 0.458) 0.458 5.722 ( 0.000 -0.000 -6.477) 6.477 5.800 ( -0.000 0.000 4.311) 4.311 5.800 ( -0.000 0.000 4.311) 4.311 5.974 ( 0.000 -0.000 -0.149) 0.149 6.056 ( -0.000 0.000 2.318) 2.318 6.114 ( 0.000 -0.000 -5.941) 5.941 6.114 ( 0.000 -0.000 -5.941) 5.941 6.279 ( 0.000 -0.000 -1.889) 1.889 6.467 ( -0.000 0.000 3.199) 3.199 6.467 ( -0.000 0.000 3.199) 3.199 7.084 ( -0.000 0.000 3.762) 3.762 7.163 ( -0.000 0.000 3.076) 3.076 7.163 ( -0.000 0.000 3.076) 3.076 7.208 ( 0.000 -0.000 -3.465) 3.465 7.226 ( -0.000 0.000 1.459) 1.459 7.480 ( -0.000 0.000 3.864) 3.864 7.758 ( 0.000 -0.000 -4.860) 4.860 8.120 ( -0.000 0.000 2.720) 2.720 8.414 ( -0.000 0.000 4.052) 4.052 8.425 ( 0.000 -0.000 -3.505) 3.505 8.425 ( 0.000 -0.000 -3.505) 3.505 8.566 ( -0.000 0.000 4.102) 4.102 ======================= Grid point 336 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 0.000 -0.000 0.000) 0.000 2.384 ( 0.000 -0.000 0.000) 0.000 2.388 ( -0.000 0.000 0.000) 0.000 2.388 ( -0.000 0.000 0.000) 0.000 2.531 ( -0.000 0.000 -0.000) 0.000 2.531 ( 0.000 -0.000 0.000) 0.000 2.702 ( -0.000 0.000 -0.000) 0.000 2.702 ( 0.000 -0.000 0.000) 0.000 2.730 ( 0.000 -0.000 0.000) 0.000 2.730 ( 0.000 -0.000 0.000) 0.000 3.313 ( 0.000 -0.000 0.000) 0.000 3.313 ( 0.000 -0.000 0.000) 0.000 4.006 ( 0.000 -0.000 0.000) 0.000 4.006 ( 0.000 -0.000 0.000) 0.000 4.231 ( 0.000 -0.000 0.000) 0.000 4.231 ( 0.000 -0.000 0.000) 0.000 4.296 ( -0.000 0.000 -0.000) 0.000 4.296 ( 0.000 -0.000 0.000) 0.000 5.315 ( 0.000 -0.000 0.000) 0.000 5.315 ( 0.000 -0.000 0.000) 0.000 5.718 ( 0.000 -0.000 0.000) 0.000 5.718 ( 0.000 -0.000 0.000) 0.000 5.887 ( 0.000 -0.000 0.000) 0.000 5.887 ( 0.000 -0.000 0.000) 0.000 6.144 ( 0.000 -0.000 0.000) 0.000 6.144 ( 0.000 -0.000 0.000) 0.000 6.254 ( 0.000 -0.000 0.000) 0.000 6.254 ( 0.000 -0.000 0.000) 0.000 6.383 ( 0.000 -0.000 0.000) 0.000 6.383 ( 0.000 -0.000 0.000) 0.000 7.096 ( 0.000 -0.000 0.000) 0.000 7.096 ( 0.000 -0.000 0.000) 0.000 7.139 ( 0.000 -0.000 0.000) 0.000 7.139 ( 0.000 -0.000 0.000) 0.000 7.343 ( 0.000 -0.000 0.000) 0.000 7.343 ( 0.000 -0.000 0.000) 0.000 7.943 ( 0.000 -0.000 0.000) 0.000 7.943 ( 0.000 -0.000 0.000) 0.000 8.439 ( -0.000 0.000 0.000) 0.000 8.439 ( -0.000 0.000 0.000) 0.000 8.487 ( 0.000 -0.000 0.000) 0.000 8.487 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 1877.242 1877.242 1988.477 0.000 -0.000 -0.000 3/21504 20.0 237.334 237.334 251.337 0.000 -0.000 -0.000 3/21504 30.0 80.138 80.138 84.350 0.000 -0.000 -0.000 3/21504 40.0 39.703 39.703 41.789 0.000 -0.000 -0.000 3/21504 50.0 23.948 23.948 25.309 0.000 -0.000 -0.000 3/21504 60.0 16.319 16.319 17.328 0.000 -0.000 -0.000 3/21504 70.0 12.082 12.082 12.880 0.000 -0.000 -0.000 3/21504 80.0 9.487 9.487 10.142 0.000 -0.000 -0.000 3/21504 90.0 7.774 7.774 8.327 0.000 -0.000 -0.000 3/21504 100.0 6.576 6.576 7.052 0.000 -0.000 -0.000 3/21504 110.0 5.698 5.698 6.114 0.000 -0.000 -0.000 3/21504 120.0 5.029 5.029 5.398 0.000 -0.000 -0.000 3/21504 130.0 4.505 4.505 4.835 0.000 -0.000 -0.000 3/21504 140.0 4.082 4.082 4.381 0.000 -0.000 -0.000 3/21504 150.0 3.735 3.735 4.008 0.000 -0.000 -0.000 3/21504 160.0 3.444 3.444 3.695 0.000 -0.000 -0.000 3/21504 170.0 3.198 3.198 3.430 0.000 -0.000 -0.000 3/21504 180.0 2.985 2.985 3.201 0.000 -0.000 -0.000 3/21504 190.0 2.800 2.800 3.002 0.000 -0.000 -0.000 3/21504 200.0 2.638 2.638 2.827 0.000 -0.000 -0.000 3/21504 210.0 2.494 2.494 2.672 0.000 -0.000 -0.000 3/21504 220.0 2.366 2.366 2.534 0.000 -0.000 -0.000 3/21504 230.0 2.250 2.250 2.410 0.000 -0.000 -0.000 3/21504 240.0 2.146 2.146 2.298 0.000 -0.000 -0.000 3/21504 250.0 2.052 2.052 2.196 0.000 -0.000 -0.000 3/21504 260.0 1.965 1.965 2.104 0.000 -0.000 -0.000 3/21504 270.0 1.886 1.886 2.019 0.000 -0.000 -0.000 3/21504 280.0 1.813 1.813 1.940 0.000 -0.000 -0.000 3/21504 290.0 1.746 1.746 1.868 0.000 -0.000 -0.000 3/21504 300.0 1.683 1.683 1.801 0.000 -0.000 -0.000 3/21504 310.0 1.626 1.626 1.739 0.000 -0.000 -0.000 3/21504 320.0 1.572 1.572 1.681 0.000 -0.000 -0.000 3/21504 330.0 1.521 1.521 1.627 0.000 -0.000 -0.000 3/21504 340.0 1.474 1.474 1.576 0.000 -0.000 -0.000 3/21504 350.0 1.430 1.430 1.529 0.000 -0.000 -0.000 3/21504 360.0 1.388 1.388 1.484 0.000 -0.000 -0.000 3/21504 370.0 1.349 1.349 1.442 0.000 -0.000 -0.000 3/21504 380.0 1.312 1.312 1.402 0.000 -0.000 -0.000 3/21504 390.0 1.277 1.277 1.365 0.000 -0.000 -0.000 3/21504 400.0 1.244 1.244 1.329 0.000 -0.000 -0.000 3/21504 410.0 1.212 1.212 1.296 0.000 -0.000 -0.000 3/21504 420.0 1.182 1.182 1.263 0.000 -0.000 -0.000 3/21504 430.0 1.154 1.154 1.233 0.000 -0.000 -0.000 3/21504 440.0 1.127 1.127 1.204 0.000 -0.000 -0.000 3/21504 450.0 1.101 1.101 1.176 0.000 -0.000 -0.000 3/21504 460.0 1.076 1.076 1.150 0.000 -0.000 -0.000 3/21504 470.0 1.053 1.053 1.125 0.000 -0.000 -0.000 3/21504 480.0 1.030 1.030 1.101 0.000 -0.000 -0.000 3/21504 490.0 1.009 1.009 1.078 0.000 -0.000 -0.000 3/21504 500.0 0.988 0.988 1.055 0.000 -0.000 -0.000 3/21504 510.0 0.968 0.968 1.034 0.000 -0.000 -0.000 3/21504 520.0 0.949 0.949 1.014 0.000 -0.000 -0.000 3/21504 530.0 0.931 0.931 0.994 0.000 -0.000 -0.000 3/21504 540.0 0.913 0.913 0.975 0.000 -0.000 -0.000 3/21504 550.0 0.896 0.896 0.957 0.000 -0.000 -0.000 3/21504 560.0 0.880 0.880 0.940 0.000 -0.000 -0.000 3/21504 570.0 0.864 0.864 0.923 0.000 -0.000 -0.000 3/21504 580.0 0.849 0.849 0.907 0.000 -0.000 -0.000 3/21504 590.0 0.834 0.834 0.891 0.000 -0.000 -0.000 3/21504 600.0 0.820 0.820 0.876 0.000 -0.000 -0.000 3/21504 610.0 0.807 0.807 0.861 0.000 -0.000 -0.000 3/21504 620.0 0.793 0.793 0.847 0.000 -0.000 -0.000 3/21504 630.0 0.780 0.780 0.834 0.000 -0.000 -0.000 3/21504 640.0 0.768 0.768 0.820 0.000 -0.000 -0.000 3/21504 650.0 0.756 0.756 0.808 0.000 -0.000 -0.000 3/21504 660.0 0.745 0.745 0.795 0.000 -0.000 -0.000 3/21504 670.0 0.733 0.733 0.783 0.000 -0.000 -0.000 3/21504 680.0 0.722 0.722 0.771 0.000 -0.000 -0.000 3/21504 690.0 0.712 0.712 0.760 0.000 -0.000 -0.000 3/21504 700.0 0.701 0.701 0.749 0.000 -0.000 -0.000 3/21504 710.0 0.691 0.691 0.738 0.000 -0.000 -0.000 3/21504 720.0 0.682 0.682 0.728 0.000 -0.000 -0.000 3/21504 730.0 0.672 0.672 0.718 0.000 -0.000 -0.000 3/21504 740.0 0.663 0.663 0.708 0.000 -0.000 -0.000 3/21504 750.0 0.654 0.654 0.699 0.000 -0.000 -0.000 3/21504 760.0 0.645 0.645 0.689 0.000 -0.000 -0.000 3/21504 770.0 0.637 0.637 0.680 0.000 -0.000 -0.000 3/21504 780.0 0.629 0.629 0.671 0.000 -0.000 -0.000 3/21504 790.0 0.621 0.621 0.663 0.000 -0.000 -0.000 3/21504 800.0 0.613 0.613 0.654 0.000 -0.000 -0.000 3/21504 810.0 0.605 0.605 0.646 0.000 -0.000 -0.000 3/21504 820.0 0.598 0.598 0.638 0.000 -0.000 -0.000 3/21504 830.0 0.591 0.591 0.631 0.000 -0.000 -0.000 3/21504 840.0 0.583 0.583 0.623 0.000 -0.000 -0.000 3/21504 850.0 0.577 0.577 0.616 0.000 -0.000 -0.000 3/21504 860.0 0.570 0.570 0.608 0.000 -0.000 -0.000 3/21504 870.0 0.563 0.563 0.601 0.000 -0.000 -0.000 3/21504 880.0 0.557 0.557 0.594 0.000 -0.000 -0.000 3/21504 890.0 0.550 0.550 0.588 0.000 -0.000 -0.000 3/21504 900.0 0.544 0.544 0.581 0.000 -0.000 -0.000 3/21504 910.0 0.538 0.538 0.575 0.000 -0.000 -0.000 3/21504 920.0 0.532 0.532 0.568 0.000 -0.000 -0.000 3/21504 930.0 0.527 0.527 0.562 0.000 -0.000 -0.000 3/21504 940.0 0.521 0.521 0.556 0.000 -0.000 -0.000 3/21504 950.0 0.515 0.515 0.550 0.000 -0.000 -0.000 3/21504 960.0 0.510 0.510 0.544 0.000 -0.000 -0.000 3/21504 970.0 0.505 0.505 0.539 0.000 -0.000 -0.000 3/21504 980.0 0.500 0.500 0.533 0.000 -0.000 -0.000 3/21504 990.0 0.494 0.494 0.528 0.000 -0.000 -0.000 3/21504 1000.0 0.489 0.489 0.523 0.000 -0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:31:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|