----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:24:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3 (204) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.859231185000000 3.859231185000000 3.859231185000000 b 3.859231185000000 -3.859231185000000 3.859231185000000 c 3.859231185000000 3.859231185000000 -3.859231185000000 Atomic positions (fractional): *1 P 0.84642844487149 0.35091886914871 0.19734731402019 30.974 2 P 0.84642844487149 0.64908113085130 0.49550957572278 30.974 3 P 0.15357155512851 0.35091886914871 0.50449042427722 30.974 4 P 0.64908113085130 0.49550957572278 0.84642844487149 30.974 5 P 0.19734731402019 0.84642844487149 0.35091886914871 30.974 6 P 0.15357155512851 0.64908113085130 0.80265268597981 30.974 7 P 0.35091886914871 0.19734731402019 0.84642844487149 30.974 8 P 0.50449042427722 0.15357155512851 0.35091886914871 30.974 9 P 0.35091886914871 0.50449042427722 0.15357155512851 30.974 10 P 0.49550957572278 0.84642844487149 0.64908113085130 30.974 11 P 0.64908113085130 0.80265268597981 0.15357155512851 30.974 12 P 0.80265268597981 0.15357155512851 0.64908113085130 30.974 *13 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 14 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 15 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 16 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 *17 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.718462370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.718462370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.718462370000000 Atomic positions (fractional): *1 P 0.85091886914870 0.34642844487149 0.50000000000000 30.974 > 1 2 P 0.14908113085130 0.34642844487149 0.50000000000000 30.974 > 2 3 P 0.35091886914871 0.15357155512851 0.00000000000000 30.974 > 3 4 P 0.34642844487149 0.50000000000000 0.14908113085130 30.974 > 4 5 P 0.00000000000000 0.35091886914871 0.84642844487149 30.974 > 5 6 P 0.64908113085130 0.15357155512851 0.00000000000000 30.974 > 6 7 P 0.34642844487149 0.50000000000000 0.85091886914870 30.974 > 7 8 P 0.50000000000000 0.85091886914870 0.65357155512851 30.974 > 8 9 P 0.15357155512851 0.00000000000000 0.35091886914871 30.974 > 9 10 P 0.00000000000000 0.64908113085130 0.84642844487149 30.974 > 10 11 P 0.15357155512851 0.00000000000000 0.64908113085130 30.974 > 11 12 P 0.50000000000000 0.14908113085130 0.65357155512851 30.974 > 12 13 P 0.35091886914871 0.84642844487149 0.00000000000000 30.974 > 1 14 P 0.64908113085130 0.84642844487149 0.00000000000000 30.974 > 2 15 P 0.85091886914870 0.65357155512851 0.50000000000000 30.974 > 3 16 P 0.84642844487149 0.00000000000000 0.64908113085130 30.974 > 4 17 P 0.50000000000000 0.85091886914870 0.34642844487149 30.974 > 5 18 P 0.14908113085130 0.65357155512851 0.50000000000000 30.974 > 6 19 P 0.84642844487149 0.00000000000000 0.35091886914871 30.974 > 7 20 P 0.00000000000000 0.35091886914871 0.15357155512851 30.974 > 8 21 P 0.65357155512851 0.50000000000000 0.85091886914870 30.974 > 9 22 P 0.50000000000000 0.14908113085130 0.34642844487149 30.974 > 10 23 P 0.65357155512851 0.50000000000000 0.14908113085130 30.974 > 11 24 P 0.00000000000000 0.64908113085130 0.15357155512851 30.974 > 12 *25 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 13 26 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 14 27 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 15 28 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 16 29 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 13 30 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 14 31 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 15 32 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 16 *33 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 17 34 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.718462370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.718462370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.718462370000000 Atomic positions (fractional): *1 P 0.85091886914870 0.34642844487149 0.50000000000000 30.974 > 1 2 P 0.14908113085130 0.34642844487149 0.50000000000000 30.974 > 2 3 P 0.35091886914871 0.15357155512851 0.00000000000000 30.974 > 3 4 P 0.34642844487149 0.50000000000000 0.14908113085130 30.974 > 4 5 P 0.00000000000000 0.35091886914871 0.84642844487149 30.974 > 5 6 P 0.64908113085130 0.15357155512851 0.00000000000000 30.974 > 6 7 P 0.34642844487149 0.50000000000000 0.85091886914870 30.974 > 7 8 P 0.50000000000000 0.85091886914870 0.65357155512851 30.974 > 8 9 P 0.15357155512851 0.00000000000000 0.35091886914871 30.974 > 9 10 P 0.00000000000000 0.64908113085130 0.84642844487149 30.974 > 10 11 P 0.15357155512851 0.00000000000000 0.64908113085130 30.974 > 11 12 P 0.50000000000000 0.14908113085130 0.65357155512851 30.974 > 12 13 P 0.35091886914871 0.84642844487149 0.00000000000000 30.974 > 1 14 P 0.64908113085130 0.84642844487149 0.00000000000000 30.974 > 2 15 P 0.85091886914870 0.65357155512851 0.50000000000000 30.974 > 3 16 P 0.84642844487149 0.00000000000000 0.64908113085130 30.974 > 4 17 P 0.50000000000000 0.85091886914870 0.34642844487149 30.974 > 5 18 P 0.14908113085130 0.65357155512851 0.50000000000000 30.974 > 6 19 P 0.84642844487149 0.00000000000000 0.35091886914871 30.974 > 7 20 P 0.00000000000000 0.35091886914871 0.15357155512851 30.974 > 8 21 P 0.65357155512851 0.50000000000000 0.85091886914870 30.974 > 9 22 P 0.50000000000000 0.14908113085130 0.34642844487149 30.974 > 10 23 P 0.65357155512851 0.50000000000000 0.14908113085130 30.974 > 11 24 P 0.00000000000000 0.64908113085130 0.15357155512851 30.974 > 12 *25 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 13 26 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 14 27 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 15 28 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 16 29 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 13 30 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 14 31 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 15 32 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 16 *33 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 17 34 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3677925 0.0000000 0.0000000 0.0000000 22.3677925 0.0000000 0.0000000 0.0000000 22.3677925 -------------------------- Born effective charges -------------------------- 1 P 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 2 P 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 3 P 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 4 P 2.2077773 0.0000000 -0.6739887 0.0000000 2.5203447 0.0000000 -0.0859290 0.0000000 1.6741388 5 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 6 P 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 7 P 2.2077773 0.0000000 0.6739887 0.0000000 2.5203447 0.0000000 0.0859290 0.0000000 1.6741388 8 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 9 P 2.2077773 0.0000000 -0.6739887 0.0000000 2.5203447 0.0000000 -0.0859290 0.0000000 1.6741388 10 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 11 P 2.2077773 0.0000000 0.6739887 0.0000000 2.5203447 0.0000000 0.0859290 0.0000000 1.6741388 12 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 13 Fe -7.8879484 0.3604551 0.3811001 0.3811001 -7.8879484 -0.3604551 0.3604551 -0.3811001 -7.8879484 14 Fe -7.8879484 -0.3604551 -0.3811001 -0.3811001 -7.8879484 -0.3604551 -0.3604551 -0.3811001 -7.8879484 15 Fe -7.8879484 -0.3604551 0.3811001 -0.3811001 -7.8879484 0.3604551 0.3604551 0.3811001 -7.8879484 16 Fe -7.8879484 0.3604551 -0.3811001 0.3811001 -7.8879484 0.3604551 -0.3604551 0.3811001 -7.8879484 17 Th 5.9427505 0.0000000 0.0000000 0.0000000 5.9427505 0.0000000 0.0000000 0.0000000 5.9427505 ---------------------------------------------------------------------------- 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: 102/102 Permutation basis: 3300/3300 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 65 Use standard eigh solver. Tree of FC basis block matrices: - (135, 126), data: False |-- (65, 60), data: True |-- (70, 66), data: True ----- Solver_atoms: 1 -- 34 / 34 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 100 / 160 - Time: 0.013 Solver_block: 160 / 160 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.023 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 102/102 Permutation basis: 3300/3300 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 65 Use standard eigh solver. Tree of FC basis block matrices: - (135, 126), data: False |-- (65, 60), data: True |-- (70, 66), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:24:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3 (204) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.859231185000000 3.859231185000000 3.859231185000000 b 3.859231185000000 -3.859231185000000 3.859231185000000 c 3.859231185000000 3.859231185000000 -3.859231185000000 Atomic positions (fractional): 1 P 0.84642844487149 0.35091886914871 0.19734731402019 30.974 2 P 0.84642844487149 0.64908113085130 0.49550957572278 30.974 3 P 0.15357155512851 0.35091886914871 0.50449042427722 30.974 4 P 0.64908113085130 0.49550957572278 0.84642844487149 30.974 5 P 0.19734731402019 0.84642844487149 0.35091886914871 30.974 6 P 0.15357155512851 0.64908113085130 0.80265268597981 30.974 7 P 0.35091886914871 0.19734731402019 0.84642844487149 30.974 8 P 0.50449042427722 0.15357155512851 0.35091886914871 30.974 9 P 0.35091886914871 0.50449042427722 0.15357155512851 30.974 10 P 0.49550957572278 0.84642844487149 0.64908113085130 30.974 11 P 0.64908113085130 0.80265268597981 0.15357155512851 30.974 12 P 0.80265268597981 0.15357155512851 0.64908113085130 30.974 13 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 14 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 15 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 16 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 17 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.718462370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.718462370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.718462370000000 Atomic positions (fractional): 1 P 0.85091886914870 0.34642844487149 0.50000000000000 30.974 > 1 2 P 0.14908113085130 0.34642844487149 0.50000000000000 30.974 > 2 3 P 0.35091886914871 0.15357155512851 0.00000000000000 30.974 > 3 4 P 0.34642844487149 0.50000000000000 0.14908113085130 30.974 > 4 5 P 0.00000000000000 0.35091886914871 0.84642844487149 30.974 > 5 6 P 0.64908113085130 0.15357155512851 0.00000000000000 30.974 > 6 7 P 0.34642844487149 0.50000000000000 0.85091886914870 30.974 > 7 8 P 0.50000000000000 0.85091886914870 0.65357155512851 30.974 > 8 9 P 0.15357155512851 0.00000000000000 0.35091886914871 30.974 > 9 10 P 0.00000000000000 0.64908113085130 0.84642844487149 30.974 > 10 11 P 0.15357155512851 0.00000000000000 0.64908113085130 30.974 > 11 12 P 0.50000000000000 0.14908113085130 0.65357155512851 30.974 > 12 13 P 0.35091886914871 0.84642844487149 0.00000000000000 30.974 > 1 14 P 0.64908113085130 0.84642844487149 0.00000000000000 30.974 > 2 15 P 0.85091886914870 0.65357155512851 0.50000000000000 30.974 > 3 16 P 0.84642844487149 0.00000000000000 0.64908113085130 30.974 > 4 17 P 0.50000000000000 0.85091886914870 0.34642844487149 30.974 > 5 18 P 0.14908113085130 0.65357155512851 0.50000000000000 30.974 > 6 19 P 0.84642844487149 0.00000000000000 0.35091886914871 30.974 > 7 20 P 0.00000000000000 0.35091886914871 0.15357155512851 30.974 > 8 21 P 0.65357155512851 0.50000000000000 0.85091886914870 30.974 > 9 22 P 0.50000000000000 0.14908113085130 0.34642844487149 30.974 > 10 23 P 0.65357155512851 0.50000000000000 0.14908113085130 30.974 > 11 24 P 0.00000000000000 0.64908113085130 0.15357155512851 30.974 > 12 25 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 25 26 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 26 27 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 27 28 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 28 29 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 25 30 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 26 31 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 27 32 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 28 33 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 33 34 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3677925 0.0000000 0.0000000 0.0000000 22.3677925 0.0000000 0.0000000 0.0000000 22.3677925 -------------------------- Born effective charges -------------------------- 1 P 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 2 P 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 3 P 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 4 P 2.2077773 0.0000000 -0.6739887 0.0000000 2.5203447 0.0000000 -0.0859290 0.0000000 1.6741388 5 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 6 P 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 7 P 2.2077773 0.0000000 0.6739887 0.0000000 2.5203447 0.0000000 0.0859290 0.0000000 1.6741388 8 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 9 P 2.2077773 0.0000000 -0.6739887 0.0000000 2.5203447 0.0000000 -0.0859290 0.0000000 1.6741388 10 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 11 P 2.2077773 0.0000000 0.6739887 0.0000000 2.5203447 0.0000000 0.0859290 0.0000000 1.6741388 12 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 13 Fe -7.8879484 0.3604551 0.3811001 0.3811001 -7.8879484 -0.3604551 0.3604551 -0.3811001 -7.8879484 14 Fe -7.8879484 -0.3604551 -0.3811001 -0.3811001 -7.8879484 -0.3604551 -0.3604551 -0.3811001 -7.8879484 15 Fe -7.8879484 -0.3604551 0.3811001 -0.3811001 -7.8879484 0.3604551 0.3604551 0.3811001 -7.8879484 16 Fe -7.8879484 0.3604551 -0.3811001 0.3811001 -7.8879484 0.3604551 -0.3604551 0.3811001 -7.8879484 17 Th 5.9427505 0.0000000 0.0000000 0.0000000 5.9427505 0.0000000 0.0000000 0.0000000 5.9427505 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000018 (zzz) 0.00000018 (zzz) 0.00000018 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xz) -0.00000002 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3 (204) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.859231185000000 3.859231185000000 3.859231185000000 b 3.859231185000000 -3.859231185000000 3.859231185000000 c 3.859231185000000 3.859231185000000 -3.859231185000000 Atomic positions (fractional): 1 P 0.84642844487149 0.35091886914871 0.19734731402019 30.974 2 P 0.84642844487149 0.64908113085130 0.49550957572278 30.974 3 P 0.15357155512851 0.35091886914871 0.50449042427722 30.974 4 P 0.64908113085130 0.49550957572278 0.84642844487149 30.974 5 P 0.19734731402019 0.84642844487149 0.35091886914871 30.974 6 P 0.15357155512851 0.64908113085130 0.80265268597981 30.974 7 P 0.35091886914871 0.19734731402019 0.84642844487149 30.974 8 P 0.50449042427722 0.15357155512851 0.35091886914871 30.974 9 P 0.35091886914871 0.50449042427722 0.15357155512851 30.974 10 P 0.49550957572278 0.84642844487149 0.64908113085130 30.974 11 P 0.64908113085130 0.80265268597981 0.15357155512851 30.974 12 P 0.80265268597981 0.15357155512851 0.64908113085130 30.974 13 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 14 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 15 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 16 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 17 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.718462370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.718462370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.718462370000000 Atomic positions (fractional): 1 P 0.85091886914870 0.34642844487149 0.50000000000000 30.974 > 1 2 P 0.14908113085130 0.34642844487149 0.50000000000000 30.974 > 2 3 P 0.35091886914871 0.15357155512851 0.00000000000000 30.974 > 3 4 P 0.34642844487149 0.50000000000000 0.14908113085130 30.974 > 4 5 P 0.00000000000000 0.35091886914871 0.84642844487149 30.974 > 5 6 P 0.64908113085130 0.15357155512851 0.00000000000000 30.974 > 6 7 P 0.34642844487149 0.50000000000000 0.85091886914870 30.974 > 7 8 P 0.50000000000000 0.85091886914870 0.65357155512851 30.974 > 8 9 P 0.15357155512851 0.00000000000000 0.35091886914871 30.974 > 9 10 P 0.00000000000000 0.64908113085130 0.84642844487149 30.974 > 10 11 P 0.15357155512851 0.00000000000000 0.64908113085130 30.974 > 11 12 P 0.50000000000000 0.14908113085130 0.65357155512851 30.974 > 12 13 P 0.35091886914871 0.84642844487149 0.00000000000000 30.974 > 1 14 P 0.64908113085130 0.84642844487149 0.00000000000000 30.974 > 2 15 P 0.85091886914870 0.65357155512851 0.50000000000000 30.974 > 3 16 P 0.84642844487149 0.00000000000000 0.64908113085130 30.974 > 4 17 P 0.50000000000000 0.85091886914870 0.34642844487149 30.974 > 5 18 P 0.14908113085130 0.65357155512851 0.50000000000000 30.974 > 6 19 P 0.84642844487149 0.00000000000000 0.35091886914871 30.974 > 7 20 P 0.00000000000000 0.35091886914871 0.15357155512851 30.974 > 8 21 P 0.65357155512851 0.50000000000000 0.85091886914870 30.974 > 9 22 P 0.50000000000000 0.14908113085130 0.34642844487149 30.974 > 10 23 P 0.65357155512851 0.50000000000000 0.14908113085130 30.974 > 11 24 P 0.00000000000000 0.64908113085130 0.15357155512851 30.974 > 12 25 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 25 26 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 26 27 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 27 28 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 28 29 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 25 30 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 26 31 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 27 32 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 28 33 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 33 34 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.3677925 0.0000000 0.0000000 0.0000000 22.3677925 0.0000000 0.0000000 0.0000000 22.3677925 -------------------------- Born effective charges -------------------------- 1 P 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 2 P 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 3 P 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 4 P 2.2077773 0.0000000 -0.6739887 0.0000000 2.5203447 0.0000000 -0.0859290 0.0000000 1.6741388 5 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 6 P 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 0.0000000 0.0000000 0.0000000 2.5203447 7 P 2.2077773 0.0000000 0.6739887 0.0000000 2.5203447 0.0000000 0.0859290 0.0000000 1.6741388 8 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 9 P 2.2077773 0.0000000 -0.6739887 0.0000000 2.5203447 0.0000000 -0.0859290 0.0000000 1.6741388 10 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 -0.0859290 0.0000000 -0.6739887 2.2077773 11 P 2.2077773 0.0000000 0.6739887 0.0000000 2.5203447 0.0000000 0.0859290 0.0000000 1.6741388 12 P 2.5203447 0.0000000 0.0000000 0.0000000 1.6741388 0.0859290 0.0000000 0.6739887 2.2077773 13 Fe -7.8879484 0.3604551 0.3811001 0.3811001 -7.8879484 -0.3604551 0.3604551 -0.3811001 -7.8879484 14 Fe -7.8879484 -0.3604551 -0.3811001 -0.3811001 -7.8879484 -0.3604551 -0.3604551 -0.3811001 -7.8879484 15 Fe -7.8879484 -0.3604551 0.3811001 -0.3811001 -7.8879484 0.3604551 0.3604551 0.3811001 -7.8879484 16 Fe -7.8879484 0.3604551 -0.3811001 0.3811001 -7.8879484 0.3604551 -0.3604551 0.3811001 -7.8879484 17 Th 5.9427505 0.0000000 0.0000000 0.0000000 5.9427505 0.0000000 0.0000000 0.0000000 5.9427505 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000018 (zzz) 0.00000018 (zzz) 0.00000018 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 321, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.095 ( 0.000 0.000 0.000) 0.000 8.095 ( 0.000 0.000 0.000) 0.000 8.095 ( 0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 11.726 ( 0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.413 ( 0.000 0.000 0.000) 0.000 12.413 ( 0.000 0.000 0.000) 0.000 12.473 ( 0.000 0.000 0.000) 0.000 12.473 ( 0.000 0.000 0.000) 0.000 12.551 ( 0.000 0.000 0.000) 0.000 12.551 ( 0.000 0.000 0.000) 0.000 12.551 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.000 31.233 31.742) 44.531 1.113 ( 0.000 36.979 36.208) 51.754 1.504 ( -0.000 47.190 47.434) 66.910 3.119 ( 0.000 5.364 3.077) 6.184 3.136 ( -0.000 4.277 6.661) 7.916 3.429 ( 0.000 9.412 9.304) 13.235 6.776 ( 0.000 0.603 -1.017) 1.183 6.777 ( -0.000 -2.302 0.144) 2.307 6.804 ( 0.000 1.886 0.982) 2.126 6.947 ( -0.000 -4.000 -3.712) 5.457 7.785 ( 0.000 -9.448 -16.051) 18.625 7.958 ( -0.000 -12.851 3.629) 13.354 7.984 ( -0.000 -9.772 -3.614) 10.419 8.024 ( 0.000 0.846 -11.889) 11.919 8.175 ( 0.000 4.607 -2.092) 5.059 8.217 ( -0.000 -1.368 0.283) 1.397 8.328 ( 0.000 6.313 5.928) 8.660 8.402 ( -0.000 4.551 6.211) 7.699 9.005 ( -0.000 -5.155 -2.321) 5.653 9.054 ( 0.000 2.790 -4.025) 4.898 9.148 ( -0.000 -1.074 8.999) 9.063 9.324 ( 0.000 7.603 -14.645) 16.500 9.362 ( -0.000 -6.444 10.323) 12.169 9.501 ( 0.000 -1.185 -1.337) 1.786 10.257 ( -0.000 -8.431 -5.012) 9.809 10.313 ( 0.000 0.515 -15.564) 15.573 10.330 ( -0.000 -3.171 1.859) 3.676 10.434 ( -0.000 -5.982 6.446) 8.794 10.479 ( 0.000 -0.132 -2.028) 2.033 10.661 ( 0.000 4.408 0.522) 4.438 10.829 ( 0.000 5.335 2.537) 5.907 10.931 ( -0.000 3.481 12.539) 13.013 11.002 ( 0.000 12.198 6.608) 13.873 11.721 ( 0.000 -0.334 -0.336) 0.474 11.876 ( 0.000 -3.294 -3.515) 4.817 11.880 ( -0.000 -3.214 -3.110) 4.472 11.927 ( -0.000 -3.375 -3.056) 4.553 12.178 ( 0.000 -1.350 -4.431) 4.632 12.223 ( -0.000 -3.586 0.237) 3.593 12.369 ( -0.000 -1.829 -0.861) 2.021 12.384 ( 0.000 -0.941 -2.187) 2.380 12.500 ( 0.000 2.398 0.704) 2.499 12.514 ( -0.000 -0.867 0.059) 0.869 12.572 ( -0.000 2.063 3.935) 4.443 12.605 ( 0.000 4.440 1.813) 4.796 12.646 ( -0.000 4.297 5.243) 6.779 12.970 ( -0.000 -1.783 -1.163) 2.129 12.990 ( 0.000 0.148 -2.341) 2.346 12.999 ( -0.000 -1.768 -0.065) 1.770 13.027 ( -0.000 1.351 1.543) 2.051 13.858 ( -0.000 -2.282 -2.269) 3.218 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -0.000 21.823 22.734) 31.513 2.017 ( 0.000 25.017 23.638) 34.418 2.488 ( -0.000 18.564 18.728) 26.369 3.348 ( 0.000 14.790 10.604) 18.198 3.436 ( -0.000 14.573 19.064) 23.996 4.049 ( 0.000 35.626 35.352) 50.189 6.578 ( -0.000 -13.908 -10.408) 17.371 6.721 ( 0.000 -3.815 -5.608) 6.782 6.858 ( 0.000 3.236 1.017) 3.392 6.950 ( -0.000 1.345 5.116) 5.290 7.414 ( 0.000 -4.882 -19.186) 19.798 7.697 ( -0.000 -15.976 -5.423) 16.871 7.830 ( -0.000 -13.121 5.754) 14.328 7.900 ( 0.000 2.783 -11.829) 12.152 8.142 ( 0.000 0.430 -3.201) 3.230 8.241 ( -0.000 -1.867 1.782) 2.581 8.436 ( 0.000 7.722 -8.811) 11.716 8.528 ( -0.000 -3.476 10.659) 11.212 8.864 ( 0.000 -4.115 -7.071) 8.181 9.044 ( -0.000 -1.736 4.662) 4.975 9.128 ( 0.000 0.777 -19.885) 19.900 9.235 ( -0.000 -5.966 11.711) 13.143 9.450 ( 0.000 -2.970 -4.970) 5.790 9.513 ( -0.000 4.715 9.302) 10.428 10.011 ( 0.000 -7.864 -8.093) 11.284 10.118 ( 0.000 2.635 -13.862) 14.110 10.289 ( -0.000 -7.823 4.572) 9.061 10.498 ( 0.000 2.586 2.090) 3.325 10.517 ( -0.000 3.995 4.618) 6.106 10.766 ( -0.000 3.759 4.791) 6.090 10.966 ( 0.000 6.129 4.027) 7.334 11.153 ( -0.000 4.640 9.274) 10.370 11.235 ( 0.000 7.946 3.996) 8.895 11.702 ( -0.000 -1.486 -1.439) 2.069 11.755 ( 0.000 -4.025 -4.636) 6.140 11.757 ( -0.000 -4.948 -4.452) 6.656 11.813 ( 0.000 -3.915 -4.411) 5.898 12.127 ( 0.000 1.091 -2.531) 2.756 12.169 ( -0.000 -4.702 1.287) 4.875 12.336 ( 0.000 -0.255 -2.914) 2.925 12.361 ( -0.000 -0.378 1.430) 1.479 12.473 ( -0.000 -2.438 -0.635) 2.520 12.558 ( 0.000 3.017 1.179) 3.239 12.648 ( -0.000 1.213 2.121) 2.444 12.700 ( -0.000 1.680 4.274) 4.592 12.769 ( 0.000 6.164 0.087) 6.165 12.913 ( 0.000 -2.500 -2.749) 3.716 12.960 ( -0.000 -3.566 0.444) 3.593 12.963 ( 0.000 0.995 -1.238) 1.588 13.092 ( -0.000 2.803 3.128) 4.200 13.764 ( -0.000 -4.109 -4.024) 5.751 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -0.000 9.057 9.702) 13.273 2.478 ( 0.000 9.034 8.983) 12.740 2.757 ( 0.000 4.298 3.524) 5.558 3.873 ( 0.000 25.323 20.588) 32.636 4.110 ( -0.000 26.092 30.155) 39.877 5.256 ( 0.000 43.871 43.034) 61.454 6.117 ( -0.000 -22.172 -16.938) 27.901 6.460 ( -0.000 -13.822 -12.417) 18.580 6.918 ( 0.000 3.030 0.811) 3.137 7.071 ( -0.000 1.258 8.173) 8.269 7.140 ( 0.000 2.443 -15.724) 15.913 7.419 ( -0.000 -13.176 -3.158) 13.549 7.755 ( 0.000 0.983 -11.641) 11.682 7.782 ( -0.000 -5.933 7.136) 9.281 8.106 ( 0.000 -0.113 -3.743) 3.745 8.162 ( -0.000 -8.245 -5.134) 9.713 8.356 ( 0.000 -1.623 -5.905) 6.124 8.552 ( -0.000 -4.787 2.386) 5.348 8.647 ( 0.000 -6.329 -15.671) 16.901 8.867 ( 0.000 -3.821 -6.918) 7.903 9.174 ( -0.000 2.309 10.388) 10.641 9.231 ( 0.000 -8.604 -10.827) 13.829 9.317 ( -0.000 -2.264 7.317) 7.659 9.705 ( -0.000 4.964 6.932) 8.526 9.874 ( 0.000 1.914 -5.754) 6.064 9.995 ( 0.000 3.232 -9.231) 9.781 10.252 ( -0.000 -6.623 4.810) 8.185 10.596 ( -0.000 3.699 4.776) 6.040 10.660 ( 0.000 7.792 2.853) 8.298 10.881 ( -0.000 1.308 5.291) 5.450 11.097 ( 0.000 3.924 3.383) 5.181 11.294 ( -0.000 -2.476 -1.898) 3.120 11.318 ( 0.000 4.818 4.022) 6.276 11.579 ( -0.000 -6.245 -4.062) 7.449 11.657 ( -0.000 -3.270 -1.545) 3.617 11.692 ( 0.000 -0.936 -1.185) 1.510 11.735 ( 0.000 2.858 -3.826) 4.776 12.121 ( 0.000 0.806 -0.757) 1.105 12.138 ( -0.000 -4.021 3.218) 5.150 12.292 ( 0.000 0.904 -3.781) 3.888 12.390 ( -0.000 -0.122 2.688) 2.691 12.446 ( -0.000 -1.058 0.965) 1.432 12.616 ( 0.000 3.076 0.625) 3.139 12.669 ( -0.000 -0.473 0.378) 0.605 12.729 ( -0.000 -4.676 2.141) 5.143 12.816 ( 0.000 -3.862 -3.945) 5.521 12.835 ( 0.000 9.726 -5.326) 11.089 12.922 ( -0.000 -2.684 0.708) 2.776 13.004 ( -0.000 0.806 3.823) 3.907 13.189 ( -0.000 3.420 3.775) 5.094 13.633 ( -0.000 -4.912 -4.722) 6.814 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -0.000 2.154 2.298) 3.150 2.625 ( -0.000 1.880 2.390) 3.041 2.816 ( 0.000 1.128 0.462) 1.218 4.567 ( 0.000 24.202 20.231) 31.544 4.913 ( -0.000 23.052 25.694) 34.519 5.506 ( -0.000 -22.640 -18.319) 29.123 5.837 ( 0.000 -12.450 -17.624) 21.578 6.564 ( -0.000 26.706 35.037) 44.055 6.983 ( -0.000 4.817 5.072) 6.995 7.024 ( 0.000 2.701 -6.166) 6.732 7.187 ( -0.000 -0.880 4.849) 4.928 7.258 ( -0.000 -4.211 0.089) 4.212 7.617 ( 0.000 0.054 -6.913) 6.914 7.644 ( 0.000 -21.334 -32.253) 38.670 7.868 ( -0.000 -2.381 7.605) 7.969 8.009 ( 0.000 -2.208 -6.693) 7.048 8.270 ( -0.000 -1.882 -1.541) 2.433 8.450 ( -0.000 -3.204 0.543) 3.250 8.513 ( -0.000 -2.051 0.178) 2.059 8.804 ( -0.000 -0.723 -0.281) 0.776 9.002 ( 0.000 -2.669 -7.051) 7.539 9.326 ( -0.000 1.782 4.549) 4.885 9.368 ( -0.000 -0.599 2.366) 2.441 9.844 ( -0.000 2.142 4.971) 5.413 9.850 ( 0.000 1.515 -2.027) 2.530 9.928 ( 0.000 1.293 -5.360) 5.514 10.236 ( -0.000 -2.492 1.962) 3.172 10.717 ( -0.000 2.974 3.780) 4.810 10.784 ( 0.000 3.923 0.263) 3.932 10.957 ( -0.000 1.887 3.509) 3.984 11.160 ( 0.000 0.896 0.631) 1.096 11.165 ( -0.000 -6.144 -4.050) 7.358 11.406 ( 0.000 3.621 -0.098) 3.623 11.472 ( -0.000 -4.019 -0.048) 4.019 11.618 ( -0.000 -1.311 0.491) 1.400 11.667 ( 0.000 -0.454 -0.686) 0.823 11.751 ( 0.000 3.134 -1.925) 3.678 12.121 ( -0.000 -0.249 0.126) 0.279 12.140 ( -0.000 -1.866 2.521) 3.137 12.258 ( 0.000 0.834 -2.402) 2.543 12.424 ( -0.000 0.089 1.621) 1.623 12.470 ( -0.000 0.872 1.622) 1.842 12.650 ( -0.000 -1.017 -0.908) 1.364 12.664 ( 0.000 2.302 0.427) 2.341 12.679 ( -0.000 -1.816 -0.874) 2.015 12.715 ( -0.000 -3.065 -2.021) 3.671 12.885 ( 0.000 3.497 -1.553) 3.826 12.902 ( -0.000 -0.982 0.217) 1.006 13.057 ( -0.000 0.187 1.919) 1.928 13.286 ( -0.000 2.666 2.777) 3.850 13.507 ( -0.000 -3.404 -3.256) 4.710 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 18.443 20.478 26.885) 38.501 1.719 ( 21.631 19.317 27.228) 39.779 2.321 ( 10.666 10.833 36.083) 39.155 3.270 ( 9.609 6.555 10.122) 15.420 3.313 ( 5.395 8.629 14.029) 17.331 3.804 ( 14.152 13.985 34.850) 40.130 6.688 ( -4.983 -2.453 -9.844) 11.302 6.778 ( 0.484 -4.498 -0.932) 4.619 6.792 ( -2.610 -0.342 0.303) 2.649 6.929 ( 2.989 4.276 -0.217) 5.222 7.515 ( -1.069 -8.871 -19.222) 21.197 7.759 ( -15.969 -5.244 -0.254) 16.810 7.816 ( 1.049 0.568 -15.747) 15.792 8.043 ( -11.236 -1.206 -1.067) 11.351 8.066 ( -0.053 -14.012 0.530) 14.022 8.285 ( 3.163 8.057 -1.440) 8.774 8.376 ( 10.265 2.128 -0.252) 10.486 8.549 ( -4.407 -0.782 11.679) 12.507 8.945 ( -2.060 1.061 -6.693) 7.082 9.008 ( 4.189 -0.944 -14.027) 14.670 9.089 ( 3.145 4.911 -2.821) 6.479 9.355 ( 3.358 -3.996 6.379) 8.242 9.405 ( -7.880 1.816 -1.907) 8.308 9.485 ( -1.731 -2.385 7.052) 7.643 10.067 ( -3.791 -3.018 -11.978) 12.921 10.172 ( 1.138 -7.713 -7.726) 10.976 10.320 ( -9.609 -2.986 1.062) 10.118 10.456 ( 3.008 2.892 2.906) 5.084 10.488 ( -0.052 0.692 3.603) 3.669 10.717 ( -0.893 -1.002 7.520) 7.638 10.958 ( 7.848 5.633 2.960) 10.103 11.058 ( 1.496 4.665 7.952) 9.340 11.212 ( 8.652 7.042 7.590) 13.492 11.710 ( -0.506 -0.514 -0.845) 1.111 11.786 ( -2.613 -2.846 -5.844) 7.006 11.790 ( -3.020 -2.868 -5.382) 6.805 11.849 ( -0.403 -0.360 -6.658) 6.680 12.137 ( 0.147 -2.157 -2.580) 3.366 12.184 ( -4.955 -1.592 1.977) 5.567 12.338 ( 0.158 -0.300 -1.697) 1.731 12.354 ( -1.600 -1.516 -0.136) 2.209 12.530 ( 2.200 2.106 -1.211) 3.277 12.563 ( 0.188 3.829 -0.294) 3.845 12.578 ( 3.880 0.315 0.146) 3.896 12.641 ( 2.724 2.750 0.701) 3.934 12.777 ( -1.527 -2.521 11.315) 11.692 12.922 ( -1.822 -1.700 -2.193) 3.320 12.951 ( -0.748 -0.788 -3.537) 3.700 13.004 ( 0.996 1.246 -0.601) 1.704 13.062 ( 0.371 0.545 3.755) 3.812 13.794 ( -2.865 -2.831 -3.506) 5.340 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 12.257 8.897 14.438) 20.924 2.302 ( 3.711 17.224 11.723) 21.163 2.703 ( 0.092 2.323 9.132) 9.423 3.661 ( 13.029 17.122 20.757) 29.896 3.823 ( 7.480 20.896 26.976) 34.933 4.812 ( 13.687 29.690 52.903) 62.189 6.415 ( 1.937 -12.511 -13.991) 18.868 6.609 ( -1.691 -8.762 -8.844) 12.563 6.801 ( -9.319 0.984 -0.787) 9.404 6.971 ( -0.362 4.997 -10.962) 12.052 7.175 ( 1.759 -3.535 -6.076) 7.246 7.595 ( 4.261 -2.381 -12.063) 13.013 7.673 ( -16.222 -9.667 1.525) 18.945 7.895 ( -0.955 -8.936 1.100) 9.054 8.008 ( -8.736 0.927 -2.567) 9.153 8.316 ( 7.036 0.586 -5.324) 8.842 8.359 ( 6.217 3.004 -7.669) 10.320 8.653 ( -0.960 -3.569 4.918) 6.152 8.781 ( 8.812 -5.837 -6.085) 12.196 8.829 ( -6.206 1.167 -12.070) 13.622 9.156 ( 1.931 4.596 2.862) 5.748 9.331 ( -3.690 -6.323 -4.720) 8.711 9.352 ( -2.721 -4.766 3.174) 6.339 9.628 ( -4.306 2.078 8.700) 9.927 9.830 ( -3.426 -2.989 -10.793) 11.712 10.004 ( 2.043 -3.886 -2.406) 5.007 10.298 ( -7.912 -5.827 4.397) 10.765 10.561 ( 3.247 4.507 4.169) 6.945 10.577 ( 1.143 3.809 3.817) 5.512 10.835 ( -2.211 1.809 6.567) 7.161 11.083 ( 6.299 4.614 3.565) 8.583 11.205 ( -1.758 3.410 3.122) 4.947 11.386 ( 9.239 5.242 2.165) 10.841 11.650 ( -0.600 -4.226 -4.529) 6.224 11.672 ( -2.835 -0.046 -4.895) 5.657 11.687 ( -0.889 -1.537 -2.016) 2.686 11.745 ( 2.144 -0.510 -5.791) 6.196 12.103 ( -0.234 1.050 -1.508) 1.853 12.187 ( -1.557 -2.919 3.182) 4.590 12.294 ( 1.040 -0.634 -2.673) 2.937 12.369 ( -1.900 1.225 1.260) 2.588 12.504 ( 4.376 -1.963 -0.761) 4.856 12.582 ( 1.099 1.683 0.136) 2.015 12.647 ( -2.105 5.526 -1.056) 6.007 12.683 ( 0.335 4.760 -1.968) 5.162 12.798 ( 0.582 -4.143 -0.777) 4.255 12.851 ( -1.430 -2.664 -4.274) 5.235 12.927 ( -3.773 -2.941 3.107) 5.704 13.039 ( 2.541 0.208 5.207) 5.798 13.146 ( -0.409 1.895 4.923) 5.291 13.682 ( -2.740 -4.460 -4.406) 6.842 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 6.394 2.716 5.139) 8.641 2.571 ( 0.329 6.586 3.914) 7.669 2.783 ( -1.332 1.036 1.001) 1.962 4.306 ( 12.783 23.106 25.535) 36.733 4.602 ( 6.793 25.667 30.502) 40.439 5.829 ( 2.927 1.602 6.623) 7.416 5.943 ( 9.627 -11.552 -6.068) 16.215 6.390 ( 3.548 0.874 12.110) 12.649 6.754 ( -12.185 7.787 -14.696) 20.617 6.845 ( -9.885 6.430 -7.090) 13.759 7.232 ( 1.766 -0.989 8.837) 9.066 7.418 ( 5.370 -2.512 -7.563) 9.610 7.542 ( -13.758 -10.533 2.782) 17.549 7.841 ( 3.823 -0.155 -4.410) 5.838 7.977 ( -3.750 0.335 -7.948) 8.794 8.085 ( 6.926 -12.182 -8.789) 16.541 8.253 ( 3.878 2.058 -11.867) 12.653 8.556 ( 1.064 -6.549 -1.957) 6.917 8.679 ( 7.086 -8.447 3.436) 11.549 8.756 ( -3.626 0.853 -1.389) 3.975 9.068 ( -3.441 -9.501 -6.556) 12.045 9.296 ( 1.795 4.419 3.089) 5.683 9.341 ( -5.933 -1.591 1.070) 6.235 9.684 ( -12.579 5.445 -6.128) 15.014 9.824 ( 0.255 0.959 7.226) 7.294 9.957 ( 2.321 -3.329 2.032) 4.538 10.274 ( -5.345 -5.917 3.858) 8.858 10.684 ( 2.212 3.076 4.790) 6.108 10.711 ( 2.107 7.068 2.965) 7.949 10.924 ( -2.273 0.780 2.777) 3.673 11.157 ( 2.104 1.243 -0.492) 2.493 11.224 ( -0.862 -1.724 -2.087) 2.841 11.404 ( 5.443 2.155 -3.060) 6.605 11.548 ( 2.227 -3.299 -1.379) 4.212 11.630 ( 0.576 1.496 -3.626) 3.964 11.677 ( 1.824 -0.605 -1.667) 2.544 11.713 ( 1.739 3.954 1.903) 4.720 12.102 ( -0.729 1.678 -2.034) 2.736 12.190 ( 2.124 -1.742 1.046) 2.939 12.258 ( 0.308 -0.740 -0.155) 0.816 12.404 ( -1.612 1.616 0.271) 2.299 12.485 ( 2.814 -0.395 0.892) 2.978 12.612 ( -0.961 2.156 0.005) 2.360 12.664 ( -0.795 -0.967 -0.418) 1.320 12.703 ( 0.051 1.081 -5.168) 5.280 12.744 ( -1.523 -1.961 -4.232) 4.906 12.759 ( -1.292 5.758 -2.783) 6.525 12.913 ( -1.288 -2.299 1.005) 2.820 13.121 ( 0.548 -4.463 8.964) 10.028 13.246 ( -0.657 1.992 4.803) 5.241 13.551 ( -2.382 -4.754 -4.007) 6.659 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 5.093 -0.900 0.820) 5.237 2.638 ( 0.023 -0.003 -0.544) 0.545 2.799 ( -1.755 1.621 -0.991) 2.587 4.876 ( 11.994 0.962 5.654) 13.295 5.194 ( 6.031 -4.800 -0.226) 7.711 5.372 ( 6.310 -4.487 -2.046) 8.008 5.681 ( 3.451 5.140 0.578) 6.218 6.678 ( -15.267 8.493 -10.544) 20.405 6.834 ( -10.004 9.047 -4.719) 14.290 7.065 ( 2.211 -6.362 -8.083) 10.521 7.272 ( -4.852 -12.081 2.684) 13.293 7.359 ( -0.429 6.883 21.956) 23.014 7.403 ( 13.188 -7.159 -9.366) 17.689 7.580 ( -1.488 3.489 13.402) 13.929 7.922 ( 4.522 -0.664 -8.440) 9.598 8.012 ( 3.693 1.819 6.147) 7.399 8.132 ( -2.624 4.390 -8.415) 9.847 8.484 ( 1.376 -0.701 -1.782) 2.358 8.606 ( 4.245 -5.140 1.531) 6.839 8.753 ( -1.240 0.455 -0.454) 1.397 8.987 ( -2.703 -2.646 7.221) 8.152 9.317 ( -5.353 -0.325 -3.110) 6.199 9.353 ( 1.288 1.500 -1.876) 2.726 9.688 ( -14.408 6.185 -4.992) 16.454 9.898 ( -1.037 -4.562 3.731) 5.984 9.969 ( 1.993 -2.636 7.148) 7.875 10.236 ( -3.278 -4.502 1.380) 5.738 10.754 ( 1.699 -0.258 -0.627) 1.829 10.810 ( 1.518 1.113 2.018) 2.760 10.960 ( -1.939 0.857 -1.099) 2.388 11.104 ( -0.288 0.147 -2.236) 2.259 11.184 ( 2.090 1.001 -1.141) 2.583 11.417 ( 2.274 2.594 -0.652) 3.510 11.500 ( 3.735 -1.105 -1.761) 4.274 11.620 ( 4.107 2.540 -2.395) 5.391 11.653 ( 0.317 0.526 -0.874) 1.068 11.798 ( 2.015 -1.019 4.755) 5.263 12.088 ( -0.881 2.312 -3.267) 4.099 12.158 ( 3.785 0.576 -3.345) 5.084 12.274 ( -0.470 -1.780 3.961) 4.368 12.410 ( -1.086 1.314 -2.568) 3.082 12.498 ( 1.875 -0.832 0.261) 2.068 12.628 ( -0.149 1.498 -1.568) 2.174 12.644 ( -0.950 2.244 -1.208) 2.720 12.666 ( -0.429 1.876 -1.053) 2.194 12.688 ( -1.376 -1.635 -0.470) 2.189 12.805 ( -3.736 5.496 -3.278) 7.410 12.904 ( 0.322 -0.315 0.508) 0.679 13.151 ( 0.169 -8.089 7.550) 11.066 13.313 ( -0.649 -1.315 1.272) 1.941 13.467 ( -2.230 -0.575 0.441) 2.345 ======================= Grid point 15 (10/45) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 6.562 -5.130 -3.126) 8.897 2.565 ( 0.386 -3.393 -6.510) 7.351 2.792 ( -1.592 -1.516 -0.639) 2.289 4.362 ( 11.614 -29.265 -19.269) 36.913 4.558 ( 7.554 -27.838 -29.110) 40.980 5.808 ( 3.843 14.156 12.819) 19.481 5.978 ( 8.530 -24.598 -10.428) 28.045 6.286 ( 5.450 5.321 3.162) 8.247 6.774 ( -17.304 5.454 -4.425) 18.675 6.934 ( -5.396 15.771 -7.774) 18.392 7.164 ( 2.568 -3.521 -1.181) 4.516 7.381 ( -3.653 -5.990 12.037) 13.933 7.671 ( -9.347 0.945 12.904) 15.961 7.761 ( 4.326 0.636 -10.709) 11.567 8.039 ( -4.467 1.807 -0.387) 4.835 8.091 ( 9.156 11.325 10.508) 17.958 8.279 ( 6.543 15.276 2.560) 16.815 8.522 ( -1.680 3.250 6.613) 7.558 8.636 ( 6.325 0.810 11.565) 13.206 8.761 ( -3.882 2.269 0.014) 4.496 9.132 ( -3.103 1.658 11.386) 11.917 9.202 ( -2.505 -1.768 -10.173) 10.625 9.317 ( 3.238 0.265 -4.054) 5.195 9.707 ( -13.706 1.732 -1.762) 13.927 9.844 ( -0.562 -3.286 -0.652) 3.397 10.050 ( -1.477 -5.193 11.081) 12.327 10.188 ( -2.344 -1.567 -1.514) 3.200 10.667 ( 2.163 -3.889 -4.652) 6.438 10.780 ( 0.871 -7.148 -2.474) 7.614 10.882 ( -1.004 -0.680 -3.723) 3.915 11.167 ( 2.607 -0.303 -0.616) 2.696 11.200 ( -0.836 4.699 1.010) 4.879 11.446 ( 6.373 -1.443 -1.846) 6.790 11.482 ( 0.307 6.275 0.905) 6.347 11.628 ( 3.880 3.074 -1.489) 5.169 11.670 ( -0.926 1.287 0.789) 1.771 11.791 ( 0.294 -4.098 0.137) 4.110 12.086 ( 0.236 3.088 -2.802) 4.176 12.141 ( 2.528 0.429 0.453) 2.604 12.302 ( -0.955 -1.311 2.935) 3.354 12.377 ( -0.531 0.993 -3.717) 3.884 12.473 ( 3.902 -0.274 -0.670) 3.969 12.639 ( -0.946 0.284 -1.464) 1.766 12.654 ( -1.372 -0.530 -0.707) 1.632 12.663 ( 0.292 3.936 -2.477) 4.659 12.739 ( -1.342 5.182 2.508) 5.911 12.832 ( -4.343 2.932 -0.867) 5.311 12.911 ( 0.017 -1.192 1.468) 1.891 13.108 ( 1.013 -9.315 4.253) 10.290 13.244 ( -0.533 -4.803 -2.131) 5.282 13.549 ( -2.304 4.115 4.645) 6.620 ======================= Grid point 16 (11/45) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 12.623 -13.980 -9.623) 21.152 2.311 ( 3.295 -11.840 -16.254) 20.377 2.706 ( -0.066 -9.521 -2.483) 9.839 3.710 ( 10.650 -24.139 -15.262) 30.480 3.775 ( 9.828 -24.011 -22.946) 34.636 4.814 ( 13.573 -53.159 -29.772) 62.421 6.363 ( 3.644 18.200 11.804) 21.997 6.640 ( 0.324 7.381 11.565) 13.723 6.789 ( -11.919 2.631 -2.380) 12.436 6.984 ( 1.542 2.871 -5.898) 6.738 7.237 ( -3.448 13.942 2.086) 14.513 7.533 ( -5.714 -0.768 15.005) 16.075 7.686 ( 2.318 8.162 -6.666) 10.790 7.860 ( -6.796 -0.068 12.727) 14.428 8.046 ( -9.617 0.695 1.055) 9.700 8.260 ( 8.938 6.281 -1.588) 11.039 8.444 ( 6.565 11.209 -5.491) 14.102 8.591 ( 0.329 -6.817 7.601) 10.215 8.780 ( -3.446 5.097 1.921) 6.445 9.013 ( -1.623 3.403 -12.710) 13.257 9.033 ( 0.173 4.916 15.252) 16.026 9.263 ( 7.295 2.347 -2.018) 7.925 9.341 ( -4.196 3.583 8.221) 9.900 9.617 ( -2.260 -8.707 -2.461) 9.326 9.880 ( -7.325 5.865 3.015) 9.856 10.115 ( -7.043 -0.864 2.988) 7.699 10.194 ( 0.406 -0.591 6.738) 6.776 10.551 ( 2.508 -3.232 -3.688) 5.507 10.609 ( 0.736 -6.786 -5.178) 8.567 10.813 ( -0.635 -4.613 -1.460) 4.879 11.091 ( 5.582 -3.697 -4.047) 7.823 11.200 ( -1.393 -3.434 -3.994) 5.449 11.387 ( 8.833 -1.857 -4.869) 10.256 11.630 ( -1.104 7.286 4.053) 8.410 11.677 ( -1.172 3.613 1.239) 3.995 11.699 ( -1.638 1.451 1.164) 2.478 11.764 ( 0.675 3.349 -0.551) 3.460 12.101 ( 0.043 3.405 -1.359) 3.666 12.159 ( 0.199 -2.645 3.735) 4.581 12.327 ( -1.374 0.173 1.568) 2.092 12.343 ( -0.214 0.644 -2.226) 2.327 12.491 ( 6.209 2.085 1.049) 6.633 12.599 ( -0.246 -1.647 -1.768) 2.429 12.633 ( -1.710 2.280 -4.803) 5.585 12.672 ( 0.758 1.397 -2.051) 2.595 12.853 ( -1.697 4.100 2.780) 5.237 12.866 ( -3.874 2.186 -0.820) 4.523 12.899 ( -1.814 -6.518 5.064) 8.451 13.030 ( 3.351 -4.258 -0.003) 5.419 13.143 ( -0.190 -4.815 -1.915) 5.185 13.681 ( -2.658 4.498 4.467) 6.874 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 5.669 6.463 6.271) 10.641 2.470 ( 5.659 5.390 4.149) 8.848 2.769 ( -0.848 -1.413 1.890) 2.508 4.284 ( 22.180 16.232 27.410) 38.817 4.411 ( 15.676 20.939 30.722) 40.349 5.780 ( 15.429 13.429 38.691) 43.765 6.214 ( -4.803 9.494 -9.558) 14.302 6.419 ( 1.584 -19.497 -14.419) 24.301 6.535 ( -14.266 3.787 -9.353) 17.474 6.738 ( 4.027 -6.053 -16.780) 18.288 7.214 ( -3.329 1.210 6.077) 7.034 7.424 ( -8.145 -8.023 -1.226) 11.498 7.630 ( 1.624 -7.013 1.882) 7.440 7.797 ( -6.683 2.376 -1.630) 7.277 7.949 ( 3.508 -0.712 -2.812) 4.552 8.250 ( 2.233 6.249 -10.953) 12.806 8.323 ( 7.584 -0.881 -11.165) 13.526 8.575 ( -7.204 -2.628 -10.577) 13.065 8.697 ( -1.353 -2.643 5.499) 6.250 8.953 ( 10.236 -7.110 4.324) 13.192 9.004 ( -16.452 3.935 -6.310) 18.055 9.257 ( -9.794 -2.830 0.424) 10.203 9.333 ( 5.645 1.469 -1.584) 6.044 9.491 ( -8.468 -10.878 -7.201) 15.552 9.828 ( 1.264 0.332 7.086) 7.205 10.062 ( 0.044 -7.012 5.712) 9.044 10.225 ( -8.429 -1.568 3.169) 9.140 10.658 ( 3.701 5.111 3.484) 7.208 10.718 ( 6.216 1.433 6.119) 8.840 10.876 ( -1.714 1.037 2.849) 3.482 11.177 ( 1.561 0.174 -2.385) 2.856 11.211 ( 0.534 2.529 0.173) 2.590 11.452 ( 4.346 1.931 -5.107) 6.978 11.547 ( -2.406 2.743 -5.219) 6.368 11.648 ( 1.849 -0.011 -0.445) 1.902 11.679 ( 0.906 3.336 1.115) 3.632 11.740 ( 5.590 -0.209 -0.316) 5.602 12.072 ( 0.820 1.666 -3.073) 3.590 12.207 ( -2.523 0.782 2.725) 3.795 12.292 ( 2.204 -1.175 -1.363) 2.845 12.346 ( -0.803 1.454 -0.923) 1.900 12.551 ( 3.055 2.133 -1.726) 4.106 12.577 ( 0.891 2.850 -1.701) 3.436 12.613 ( 0.801 0.602 -0.565) 1.150 12.665 ( -1.044 -0.559 -0.445) 1.265 12.747 ( -1.859 -1.912 -6.059) 6.620 12.774 ( -0.225 -3.421 -2.384) 4.176 12.924 ( -1.580 -1.621 1.205) 2.564 13.157 ( -2.076 -1.383 9.654) 9.971 13.222 ( 0.089 0.150 5.830) 5.833 13.568 ( -4.247 -4.124 -4.089) 7.195 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 7.174 -0.251 2.240) 7.520 2.611 ( -0.047 4.575 1.889) 4.950 2.747 ( -2.046 0.093 -2.394) 3.151 4.926 ( 20.763 17.650 25.070) 37.028 5.163 ( 11.575 20.232 28.085) 36.498 5.725 ( 8.462 -18.688 -17.625) 27.046 5.890 ( 5.816 -17.985 -16.485) 25.081 6.243 ( -17.784 12.783 -19.214) 29.135 6.520 ( -14.238 7.956 -12.707) 20.676 7.007 ( 9.008 15.238 33.111) 37.546 7.279 ( -10.062 -6.406 1.924) 12.083 7.345 ( -6.561 -7.033 12.871) 16.068 7.599 ( 7.171 0.654 4.138) 8.305 7.792 ( 13.986 -6.101 -15.389) 21.672 7.870 ( -0.600 7.010 -1.492) 7.192 8.113 ( 5.700 -11.021 -2.804) 12.720 8.150 ( 3.736 2.552 -10.556) 11.485 8.422 ( -10.041 2.428 -7.335) 12.670 8.719 ( 3.665 -6.394 1.674) 7.558 8.838 ( 0.422 -7.007 -0.227) 7.024 8.989 ( -4.784 -2.448 4.356) 6.918 9.212 ( -8.813 -1.691 -1.590) 9.113 9.276 ( -10.963 -0.058 0.602) 10.980 9.422 ( -3.473 5.018 -5.308) 8.088 9.930 ( -3.743 -4.785 9.494) 11.272 10.060 ( 2.473 -4.464 5.661) 7.622 10.228 ( -5.852 -2.893 1.614) 6.724 10.772 ( 3.501 3.316 2.322) 5.352 10.823 ( 4.576 2.118 3.842) 6.339 10.909 ( -1.614 1.556 -0.355) 2.270 11.111 ( 0.018 0.039 -4.635) 4.635 11.183 ( -0.726 -0.155 -4.894) 4.950 11.444 ( 5.280 2.110 -0.205) 5.690 11.517 ( 1.248 3.212 -4.233) 5.458 11.612 ( -1.061 -0.164 -2.542) 2.760 11.743 ( 8.400 -1.186 1.517) 8.618 11.814 ( 3.300 5.103 4.636) 7.643 12.039 ( -0.484 2.219 -5.431) 5.887 12.218 ( 4.543 0.379 -2.849) 5.376 12.289 ( -1.208 -1.441 3.782) 4.224 12.349 ( -1.923 3.182 -3.483) 5.095 12.539 ( 3.387 0.656 -0.037) 3.450 12.604 ( 0.534 0.231 -1.162) 1.300 12.617 ( -0.915 3.218 -4.177) 5.352 12.631 ( -0.500 -0.127 -2.194) 2.254 12.677 ( -2.703 0.148 0.208) 2.715 12.713 ( -1.799 -0.833 -1.514) 2.494 12.914 ( 0.179 -0.361 -0.082) 0.412 13.239 ( -2.651 -6.107 8.913) 11.126 13.307 ( -0.871 0.006 5.237) 5.309 13.458 ( -3.929 -3.855 -2.359) 5.989 ======================= Grid point 23 (14/45) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 7.418 -2.272 0.345) 7.766 2.604 ( 0.143 -1.985 -4.691) 5.095 2.754 ( -2.486 2.524 -0.067) 3.543 4.989 ( 17.140 -26.891 -17.449) 36.351 5.108 ( 14.307 -25.580 -20.294) 35.649 5.663 ( 11.644 16.270 17.220) 26.397 5.944 ( 3.401 19.572 18.436) 27.102 6.261 ( -19.939 16.073 -8.653) 27.033 6.503 ( -11.888 12.370 -11.869) 20.862 6.979 ( 12.552 -27.986 -14.935) 34.114 7.242 ( -8.438 -12.818 8.051) 17.330 7.378 ( -8.895 -7.418 5.563) 12.849 7.582 ( 6.545 4.130 3.925) 8.678 7.841 ( 2.965 -2.128 -8.463) 9.217 7.960 ( 5.481 10.334 -2.347) 11.931 8.048 ( 5.756 11.370 7.487) 14.780 8.175 ( 4.068 6.582 9.896) 12.562 8.391 ( -8.953 5.374 -4.893) 11.532 8.684 ( 5.381 -0.341 6.801) 8.679 8.795 ( 0.031 -5.178 3.735) 6.384 9.067 ( -6.761 0.314 4.990) 8.409 9.166 ( -5.944 -3.234 0.422) 6.779 9.326 ( -11.423 4.181 2.343) 12.387 9.393 ( -3.656 3.352 -6.612) 8.266 9.930 ( -2.935 -8.625 4.154) 10.013 10.097 ( -1.702 -5.128 7.450) 9.203 10.194 ( -2.593 -2.583 0.398) 3.681 10.764 ( 4.071 -2.920 -3.376) 6.041 10.864 ( 1.658 -0.946 1.473) 2.411 10.889 ( -0.435 -2.123 -5.088) 5.530 11.098 ( 0.859 5.432 0.255) 5.505 11.183 ( -0.314 4.191 -0.169) 4.207 11.457 ( 4.430 1.323 -1.411) 4.834 11.497 ( 2.461 2.183 -3.584) 4.865 11.616 ( -1.148 3.291 -0.187) 3.490 11.728 ( 8.557 -2.253 -0.447) 8.860 11.853 ( 0.909 -3.015 -3.087) 4.410 12.033 ( 0.051 5.367 -2.155) 5.784 12.192 ( 5.336 0.505 -0.261) 5.366 12.307 ( -1.356 -1.685 1.187) 2.467 12.340 ( -1.013 2.875 -3.416) 4.579 12.541 ( 4.133 -0.120 0.021) 4.135 12.590 ( 0.268 3.515 -4.141) 5.438 12.625 ( 0.570 2.665 -0.919) 2.876 12.643 ( -2.040 3.173 0.642) 3.827 12.657 ( -2.202 -2.235 0.622) 3.198 12.733 ( -3.713 2.292 0.822) 4.440 12.915 ( 0.295 0.448 0.112) 0.548 13.237 ( -2.433 -9.163 6.077) 11.261 13.308 ( -0.870 -5.290 0.036) 5.362 13.457 ( -3.837 2.332 3.841) 5.908 ======================= Grid point 31 (15/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 1.050 1.050 -1.050) 1.818 2.662 ( -0.394 -1.664 -4.684) 4.986 2.662 ( 2.145 3.414 2.933) 4.986 5.555 ( 2.907 2.907 -2.907) 5.035 5.568 ( 0.769 -3.039 -16.000) 16.304 5.568 ( 8.385 12.192 6.847) 16.304 5.764 ( -3.672 -7.955 -13.458) 16.058 5.764 ( 4.893 9.175 12.237) 16.058 6.241 ( 6.563 6.563 -6.563) 11.367 7.240 ( -11.603 -11.982 10.086) 19.492 7.240 ( -10.845 -10.465 12.362) 19.492 7.462 ( 3.798 3.798 -3.798) 6.578 7.776 ( 4.261 2.003 -13.295) 14.104 7.776 ( 8.778 11.036 0.255) 14.104 8.005 ( 3.934 3.934 -3.934) 6.814 8.058 ( -2.458 -5.657 -10.337) 12.038 8.058 ( 3.939 7.138 8.856) 12.038 8.207 ( -3.170 -3.170 3.170) 5.491 8.806 ( -5.194 -5.194 5.194) 8.997 8.858 ( -3.330 -5.793 -6.524) 9.339 8.858 ( 1.597 4.061 8.257) 9.339 9.169 ( -6.134 -6.765 3.612) 9.820 9.169 ( -4.873 -4.243 7.395) 9.820 9.387 ( 3.597 3.597 -3.597) 6.229 9.972 ( -8.349 -8.349 8.349) 14.462 10.160 ( -3.014 -3.957 -0.758) 5.031 10.160 ( -1.128 -0.185 4.900) 5.031 10.851 ( 0.484 -0.335 -3.760) 3.806 10.851 ( 2.122 2.941 1.154) 3.806 10.908 ( 0.489 0.489 -0.489) 0.846 11.097 ( 1.219 0.391 -4.532) 4.709 11.097 ( 2.875 3.704 0.438) 4.709 11.489 ( 3.241 3.241 -3.241) 5.613 11.538 ( 0.263 -0.858 -4.746) 4.830 11.538 ( 2.504 3.625 1.978) 4.830 11.844 ( -1.723 -1.723 1.723) 2.984 11.927 ( 2.011 0.367 -8.590) 8.830 11.927 ( 5.301 6.946 1.278) 8.830 12.266 ( 1.669 0.710 -5.509) 5.800 12.266 ( 3.589 4.549 0.250) 5.800 12.314 ( -2.078 -2.078 2.078) 3.599 12.572 ( 2.479 2.479 -2.479) 4.294 12.573 ( 1.508 1.306 -2.315) 3.056 12.573 ( 1.911 2.113 -1.104) 3.056 12.658 ( -1.273 -1.945 -1.416) 2.722 12.658 ( 0.072 0.744 2.618) 2.722 12.660 ( -2.187 -2.187 2.187) 3.788 12.914 ( 0.583 0.583 -0.583) 1.010 13.287 ( -6.317 -6.317 6.317) 10.941 13.375 ( -3.232 -4.211 -0.684) 5.352 13.375 ( -1.274 -0.295 5.190) 5.352 ======================= Grid point 102 (16/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 13.692 13.692 13.692) 23.716 2.196 ( 13.692 13.692 13.692) 23.716 2.606 ( 7.124 7.124 7.124) 12.339 3.648 ( 17.604 17.604 17.604) 30.491 3.648 ( 17.604 17.604 17.604) 30.491 4.512 ( 33.896 33.896 33.896) 58.709 6.564 ( -5.443 -5.443 -5.443) 9.428 6.693 ( -4.853 -4.853 -4.853) 8.405 6.693 ( -4.853 -4.853 -4.853) 8.405 7.015 ( 1.895 1.895 1.895) 3.282 7.383 ( -8.863 -8.863 -8.863) 15.352 7.383 ( -8.863 -8.863 -8.863) 15.352 7.793 ( -6.227 -6.227 -6.227) 10.785 7.887 ( -2.382 -2.382 -2.382) 4.125 7.887 ( -2.382 -2.382 -2.382) 4.125 8.448 ( 2.990 2.990 2.990) 5.179 8.505 ( 1.595 1.595 1.595) 2.763 8.505 ( 1.595 1.595 1.595) 2.763 8.883 ( -4.890 -4.890 -4.890) 8.470 9.042 ( -2.084 -2.084 -2.084) 3.610 9.042 ( -2.084 -2.084 -2.084) 3.610 9.295 ( -4.336 -4.336 -4.336) 7.509 9.431 ( 0.813 0.813 0.813) 1.409 9.431 ( 0.813 0.813 0.813) 1.409 9.969 ( -5.576 -5.576 -5.576) 9.658 9.969 ( -5.576 -5.576 -5.576) 9.658 10.201 ( -2.097 -2.097 -2.097) 3.633 10.556 ( 3.896 3.896 3.896) 6.748 10.556 ( 3.896 3.896 3.896) 6.748 10.757 ( 2.993 2.993 2.993) 5.184 11.138 ( 3.894 3.894 3.894) 6.745 11.138 ( 3.894 3.894 3.894) 6.745 11.445 ( 7.391 7.391 7.391) 12.801 11.684 ( -4.004 -4.004 -4.004) 6.934 11.684 ( -4.004 -4.004 -4.004) 6.934 11.688 ( -0.943 -0.943 -0.943) 1.633 11.814 ( -1.811 -1.811 -1.811) 3.137 12.128 ( -0.189 -0.189 -0.189) 0.328 12.128 ( -0.189 -0.189 -0.189) 0.328 12.331 ( -0.169 -0.169 -0.169) 0.293 12.331 ( -0.169 -0.169 -0.169) 0.293 12.595 ( 0.556 0.556 0.556) 0.963 12.595 ( 0.556 0.556 0.556) 0.963 12.618 ( 1.324 1.324 1.324) 2.294 12.726 ( 0.960 0.960 0.960) 1.662 12.726 ( 0.960 0.960 0.960) 1.662 12.856 ( -2.620 -2.620 -2.620) 4.538 12.890 ( -3.045 -3.045 -3.045) 5.275 13.075 ( 1.889 1.889 1.889) 3.271 13.075 ( 1.889 1.889 1.889) 3.271 13.693 ( -4.079 -4.079 -4.079) 7.065 ======================= Grid point 103 (17/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 10.701 4.430 4.588) 12.458 2.512 ( 2.009 6.757 6.834) 9.818 2.732 ( -1.132 2.461 2.211) 3.496 4.223 ( 22.222 23.771 21.634) 39.076 4.329 ( 14.690 25.899 27.835) 40.760 5.573 ( 20.964 35.371 34.963) 53.972 6.278 ( 9.830 -17.302 -12.841) 23.683 6.465 ( -1.446 -5.360 -11.210) 12.510 6.609 ( -14.831 -4.280 1.192) 15.482 6.988 ( -5.862 3.441 -17.502) 18.776 7.057 ( -5.806 -13.859 3.234) 15.370 7.273 ( -18.168 -3.897 -1.255) 18.624 7.645 ( 4.633 -1.202 -6.735) 8.262 7.829 ( 2.913 -1.154 4.760) 5.699 7.937 ( -4.691 3.817 1.273) 6.180 8.384 ( 9.557 -8.157 -4.435) 13.325 8.478 ( 2.722 2.432 -11.028) 11.616 8.584 ( -0.755 -5.842 5.309) 7.930 8.698 ( -5.558 -4.646 -5.093) 8.855 8.840 ( 8.928 -6.172 -10.025) 14.775 9.100 ( -9.151 0.881 0.652) 9.216 9.154 ( -4.178 -8.662 -0.584) 9.634 9.332 ( -0.476 0.727 -5.110) 5.183 9.494 ( -16.491 -1.268 0.736) 16.556 9.822 ( 2.800 -0.042 -1.149) 3.027 9.946 ( -4.539 1.493 -0.488) 4.803 10.176 ( -0.846 -0.938 1.088) 1.668 10.666 ( 4.891 3.348 4.656) 7.537 10.701 ( 2.770 6.738 4.133) 8.376 10.847 ( -0.261 2.218 3.314) 3.997 11.199 ( 2.830 1.019 0.375) 3.031 11.222 ( 0.060 0.209 0.993) 1.016 11.534 ( 4.309 -0.745 -4.262) 6.106 11.574 ( 0.789 -5.247 1.210) 5.442 11.639 ( -3.129 1.592 -1.377) 3.771 11.696 ( 3.408 2.126 2.934) 4.974 11.773 ( 2.239 0.545 -1.101) 2.554 12.121 ( 0.946 0.111 -0.254) 0.986 12.155 ( 0.172 0.593 2.328) 2.408 12.304 ( 1.639 -0.796 -1.620) 2.438 12.360 ( -1.731 1.136 1.795) 2.740 12.559 ( 5.703 -1.489 -1.994) 6.222 12.603 ( -0.454 0.601 0.002) 0.753 12.648 ( -0.467 -0.136 0.503) 0.699 12.730 ( -0.360 -4.443 3.019) 5.384 12.770 ( -3.009 0.696 -4.287) 5.284 12.784 ( -2.961 3.833 -4.601) 6.681 12.813 ( -4.889 -3.474 2.089) 6.351 13.100 ( 4.164 0.919 1.243) 4.442 13.173 ( -0.942 3.461 3.491) 5.005 13.566 ( -4.013 -4.555 -4.515) 7.565 ======================= Grid point 104 (18/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 7.841 1.136 1.118) 8.002 2.629 ( 0.392 1.631 2.040) 2.641 2.770 ( -2.683 0.758 0.368) 2.812 4.891 ( 20.327 23.115 20.446) 36.953 5.090 ( 11.770 22.293 24.314) 35.024 5.681 ( 11.061 -20.557 -17.404) 29.117 5.922 ( 5.310 -13.502 -17.085) 22.414 6.505 ( -14.963 -0.257 4.044) 15.502 6.760 ( -3.554 4.700 7.255) 9.346 6.850 ( -8.524 14.581 -1.292) 16.939 7.030 ( -3.346 -0.095 16.576) 16.911 7.243 ( -18.307 2.410 -2.249) 18.601 7.567 ( 15.249 -0.488 -0.729) 15.275 7.922 ( 10.152 -8.741 -15.654) 20.604 7.982 ( 6.881 -3.438 0.990) 7.756 8.031 ( 1.119 1.759 -3.293) 3.898 8.233 ( 2.947 -10.931 -7.127) 13.377 8.515 ( -0.227 -1.679 -1.427) 2.215 8.682 ( -5.368 0.464 0.585) 5.419 8.718 ( 8.673 -3.965 2.455) 9.847 8.933 ( -3.472 -1.929 -7.314) 8.323 9.198 ( -10.511 -0.457 2.849) 10.900 9.320 ( -6.987 2.881 -1.620) 7.729 9.474 ( -21.361 -1.794 0.784) 21.450 9.841 ( 1.699 1.056 0.251) 2.016 9.976 ( 2.804 1.574 0.390) 3.240 10.185 ( -1.215 -0.429 0.978) 1.618 10.772 ( 3.986 2.396 3.088) 5.582 10.825 ( 2.730 3.091 0.964) 4.235 10.918 ( -1.208 2.229 2.958) 3.896 11.142 ( 0.118 -3.414 -2.883) 4.471 11.213 ( -0.316 -1.035 -0.852) 1.378 11.475 ( 3.597 -0.229 -1.246) 3.814 11.559 ( 2.615 -1.119 1.407) 3.173 11.633 ( -1.796 0.488 -0.856) 2.048 11.720 ( 5.319 -0.418 0.221) 5.340 11.829 ( 6.318 3.084 1.065) 7.110 12.113 ( 0.527 -0.559 -0.235) 0.804 12.207 ( 1.592 0.716 3.357) 3.784 12.263 ( 1.626 -0.770 -2.617) 3.176 12.398 ( -1.709 0.616 1.076) 2.111 12.528 ( 3.448 -0.281 -0.339) 3.476 12.619 ( -1.757 1.602 0.014) 2.377 12.644 ( -0.330 -0.563 -0.036) 0.654 12.672 ( -1.754 -2.726 -1.814) 3.715 12.685 ( -1.203 -2.030 -1.414) 2.751 12.815 ( -4.281 -1.350 1.519) 4.739 12.819 ( -4.038 3.038 -1.194) 5.193 13.126 ( 3.393 0.413 0.744) 3.498 13.267 ( -1.186 2.714 2.725) 4.025 13.447 ( -3.735 -3.292 -3.234) 5.937 ======================= Grid point 109 (19/45) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 40.019 0.000 0.000) 40.019 1.320 ( 40.944 0.000 0.000) 40.944 2.143 ( 54.909 0.000 0.000) 54.909 3.153 ( 7.761 0.000 0.000) 7.761 3.217 ( 12.012 0.000 0.000) 12.012 3.627 ( 30.002 0.000 0.000) 30.002 6.763 ( -1.168 -0.000 -0.000) 1.168 6.809 ( 1.977 0.000 0.000) 1.977 6.817 ( -14.469 -0.000 -0.000) 14.469 6.840 ( 4.398 0.000 0.000) 4.398 7.640 ( -22.039 -0.000 -0.000) 22.039 7.711 ( -16.274 -0.000 -0.000) 16.274 8.064 ( -0.435 -0.000 -0.000) 0.435 8.097 ( -1.139 -0.000 -0.000) 1.139 8.177 ( 4.082 0.000 0.000) 4.082 8.195 ( -1.996 -0.000 -0.000) 1.996 8.229 ( -1.065 -0.000 -0.000) 1.065 8.621 ( 14.832 0.000 0.000) 14.832 8.940 ( -4.144 -0.000 -0.000) 4.144 8.969 ( -10.417 -0.000 -0.000) 10.417 8.980 ( -17.253 -0.000 -0.000) 17.253 9.347 ( 14.513 0.000 0.000) 14.513 9.476 ( -3.469 -0.000 -0.000) 3.469 9.525 ( 3.877 0.000 0.000) 3.877 10.115 ( -9.460 -0.000 -0.000) 9.460 10.204 ( -9.567 -0.000 -0.000) 9.567 10.394 ( 3.741 0.000 0.000) 3.741 10.474 ( 1.672 0.000 0.000) 1.672 10.492 ( 1.078 0.000 0.000) 1.078 10.787 ( 5.169 0.000 0.000) 5.169 10.827 ( 4.011 0.000 0.000) 4.011 10.960 ( 9.274 0.000 0.000) 9.274 11.087 ( 10.481 0.000 0.000) 10.481 11.717 ( -0.620 -0.000 -0.000) 0.620 11.831 ( -6.729 -0.000 -0.000) 6.729 11.836 ( -5.998 -0.000 -0.000) 5.998 11.845 ( -7.404 -0.000 -0.000) 7.404 12.161 ( -4.733 -0.000 -0.000) 4.733 12.266 ( 1.545 0.000 0.000) 1.545 12.331 ( -2.899 -0.000 -0.000) 2.899 12.395 ( -0.652 -0.000 -0.000) 0.652 12.497 ( 1.471 0.000 0.000) 1.471 12.504 ( -3.135 -0.000 -0.000) 3.135 12.554 ( -0.598 -0.000 -0.000) 0.598 12.580 ( 5.353 0.000 0.000) 5.353 12.812 ( 13.942 0.000 0.000) 13.942 12.934 ( -4.839 -0.000 -0.000) 4.839 12.961 ( -2.818 -0.000 -0.000) 2.818 13.004 ( -0.385 -0.000 -0.000) 0.385 13.050 ( 3.532 0.000 0.000) 3.532 13.841 ( -3.340 -0.000 -0.000) 3.340 ======================= Grid point 112 (20/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 4.423 3.397 2.592) 6.150 2.592 ( 2.429 3.691 1.291) 4.603 2.736 ( -1.049 -1.284 0.499) 1.731 4.899 ( 23.801 21.790 23.482) 39.908 4.976 ( 19.163 20.961 27.426) 39.481 5.994 ( 0.274 3.657 -8.279) 9.055 6.175 ( 1.045 -15.362 -14.290) 21.006 6.244 ( -13.051 2.269 -11.487) 17.534 6.607 ( 1.851 0.967 -10.372) 10.581 6.794 ( 14.864 5.811 14.441) 21.523 6.950 ( -22.035 -7.147 4.403) 23.580 7.065 ( -4.532 -10.967 13.022) 17.617 7.737 ( 7.921 6.985 0.122) 10.562 7.885 ( 4.590 6.560 0.225) 8.010 7.994 ( 2.585 0.310 5.846) 6.400 8.325 ( -0.189 0.492 -13.264) 13.275 8.398 ( 9.611 -7.590 -12.751) 17.679 8.436 ( -12.370 4.541 -12.959) 18.482 8.621 ( -3.050 -4.314 5.381) 7.541 8.870 ( -8.598 4.924 -4.359) 10.825 8.963 ( 7.221 -9.389 -1.390) 11.926 9.053 ( -11.544 -2.721 1.120) 11.913 9.166 ( -5.356 -12.819 -6.702) 15.425 9.312 ( -11.700 -8.231 6.095) 15.549 9.867 ( 3.811 3.582 -0.733) 5.281 9.991 ( 0.306 -0.223 7.068) 7.079 10.176 ( -0.542 0.056 -0.213) 0.585 10.788 ( 4.141 4.913 2.781) 7.001 10.828 ( 4.459 2.497 5.433) 7.459 10.882 ( 0.190 1.122 1.395) 1.800 11.173 ( -0.794 -0.642 -4.201) 4.323 11.210 ( -1.828 -1.733 -1.694) 3.036 11.524 ( 2.975 1.421 -1.952) 3.832 11.559 ( -0.734 1.872 -1.369) 2.433 11.619 ( -0.910 -1.837 0.220) 2.062 11.771 ( 2.117 2.289 1.009) 3.277 11.865 ( 6.358 5.535 3.511) 9.132 12.114 ( 1.649 1.669 -3.633) 4.325 12.201 ( -0.703 0.100 4.208) 4.267 12.309 ( 1.174 1.083 -1.796) 2.404 12.357 ( 0.104 0.100 0.276) 0.312 12.591 ( 1.076 -1.883 0.200) 2.178 12.596 ( -1.098 0.610 0.232) 1.277 12.643 ( 1.096 2.448 -2.969) 4.001 12.667 ( -0.273 -0.093 -3.816) 3.827 12.687 ( -1.960 -0.715 -3.742) 4.285 12.711 ( -1.096 -2.719 -1.788) 3.434 12.827 ( -4.477 -4.790 6.670) 9.353 13.163 ( 1.694 1.833 1.240) 2.787 13.226 ( 0.207 0.186 4.786) 4.795 13.444 ( -4.257 -4.235 -3.831) 7.123 ======================= Grid point 113 (21/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 5.637 0.025 0.147) 5.638 2.649 ( 1.296 -0.184 -0.192) 1.323 2.723 ( -2.894 1.290 -1.087) 3.349 5.458 ( 25.032 1.488 5.394) 25.650 5.511 ( 15.088 -4.940 -0.552) 15.886 5.667 ( 11.928 -4.709 -2.106) 12.995 5.825 ( 3.930 7.616 -0.359) 8.577 6.143 ( -19.877 11.710 -14.990) 27.512 6.479 ( -9.877 10.405 -7.664) 16.265 6.839 ( -14.436 -16.195 13.570) 25.589 6.930 ( -20.740 -7.596 8.685) 23.734 7.490 ( 16.684 -1.097 0.715) 16.736 7.826 ( 17.707 -2.504 -4.040) 18.334 7.944 ( 15.801 5.023 7.157) 18.059 7.998 ( 2.406 4.434 -4.042) 6.464 8.101 ( 1.934 3.177 -1.948) 4.198 8.167 ( 0.963 -4.244 -2.273) 4.910 8.377 ( -9.531 11.196 -11.134) 18.443 8.643 ( -4.353 -5.017 5.071) 8.357 8.800 ( 3.768 -1.485 -3.001) 5.041 8.907 ( -2.321 -1.317 5.569) 6.175 9.055 ( -11.005 -2.644 2.331) 11.556 9.059 ( -15.197 3.709 -2.615) 15.860 9.287 ( -13.894 -9.794 8.955) 19.213 9.890 ( 4.598 2.123 -2.070) 5.471 10.063 ( 3.347 -2.950 3.286) 5.541 10.161 ( -2.674 0.120 -0.474) 2.719 10.853 ( 4.375 0.137 -0.114) 4.379 10.883 ( 2.609 -0.297 0.089) 2.628 10.924 ( -0.433 1.028 -0.530) 1.235 11.117 ( 0.953 0.187 -0.709) 1.202 11.167 ( -2.708 1.381 -1.156) 3.252 11.528 ( 4.190 0.270 0.085) 4.200 11.568 ( 0.609 0.856 -1.758) 2.048 11.598 ( -1.772 1.281 -0.810) 2.332 11.799 ( 3.395 -0.819 0.838) 3.591 11.957 ( 8.367 0.753 -0.367) 8.409 12.081 ( -0.094 4.094 -4.222) 5.882 12.240 ( -1.675 -2.886 2.406) 4.114 12.294 ( 4.452 0.687 -0.604) 4.545 12.364 ( -1.548 2.145 -2.053) 3.348 12.574 ( 2.260 -0.896 1.420) 2.815 12.603 ( -1.343 -0.284 0.479) 1.454 12.623 ( -2.513 -0.533 -0.286) 2.585 12.639 ( 1.135 1.169 -1.311) 2.091 12.650 ( -0.294 1.056 -0.837) 1.379 12.692 ( -3.042 3.547 -3.507) 5.843 12.841 ( -4.277 -5.174 5.331) 8.572 13.184 ( 2.016 -0.916 0.867) 2.378 13.289 ( -0.482 -1.888 1.905) 2.725 13.360 ( -4.613 -0.264 0.244) 4.627 ======================= Grid point 118 (22/45) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 25.707 -8.851 0.000) 27.188 1.997 ( 23.424 -19.235 0.000) 30.309 2.674 ( 16.911 -1.446 0.000) 16.973 3.423 ( 18.737 -13.389 0.000) 23.029 3.499 ( 22.735 -5.720 0.000) 23.444 4.398 ( 59.624 -14.205 0.000) 61.293 6.493 ( -17.830 8.896 -0.000) 19.926 6.782 ( -1.001 8.145 -0.000) 8.206 6.805 ( -5.032 -8.111 0.000) 9.545 6.916 ( 5.473 0.020 0.000) 5.473 7.285 ( -24.496 1.114 -0.000) 24.521 7.517 ( -16.240 -7.972 -0.000) 18.091 7.856 ( 4.474 18.525 -0.000) 19.058 8.088 ( 0.709 7.681 -0.000) 7.713 8.137 ( -5.457 -0.749 -0.000) 5.509 8.200 ( -1.851 1.280 -0.000) 2.250 8.275 ( -11.641 -6.809 -0.000) 13.486 8.704 ( 7.603 8.438 -0.000) 11.359 8.787 ( -8.369 -11.838 0.000) 14.497 8.868 ( -4.223 1.885 -0.000) 4.625 9.027 ( -0.408 -11.653 0.000) 11.660 9.323 ( -5.880 13.126 -0.000) 14.382 9.481 ( -4.241 4.662 -0.000) 6.302 9.575 ( 13.441 -2.193 0.000) 13.619 10.001 ( -6.818 3.462 -0.000) 7.647 10.125 ( -1.921 -3.896 0.000) 4.344 10.387 ( 4.091 13.747 -0.000) 14.342 10.476 ( 2.672 -3.989 0.000) 4.801 10.547 ( 5.493 -2.277 0.000) 5.946 10.833 ( 5.521 2.751 0.000) 6.168 10.967 ( 4.622 -6.575 0.000) 8.037 11.125 ( 7.431 -5.583 0.000) 9.294 11.247 ( 3.035 -5.047 0.000) 5.889 11.684 ( -6.819 2.347 -0.000) 7.212 11.713 ( -3.792 0.126 -0.000) 3.794 11.723 ( -6.807 1.816 -0.000) 7.045 11.741 ( -6.617 -1.130 -0.000) 6.713 12.092 ( -4.522 -0.005 -0.000) 4.522 12.242 ( 3.556 6.354 -0.000) 7.282 12.304 ( -3.048 -2.492 -0.000) 3.937 12.381 ( 0.936 1.923 -0.000) 2.138 12.438 ( -3.760 0.531 -0.000) 3.798 12.562 ( 1.336 -3.656 0.000) 3.893 12.568 ( -2.860 -4.367 0.000) 5.220 12.654 ( 3.319 -0.355 0.000) 3.338 12.869 ( -5.993 -1.993 -0.000) 6.316 12.898 ( -4.235 1.405 -0.000) 4.462 12.970 ( 1.901 3.003 -0.000) 3.554 13.022 ( 12.669 1.245 0.000) 12.730 13.123 ( 5.505 -0.848 0.000) 5.570 13.760 ( -4.396 3.196 -0.000) 5.435 ======================= Grid point 119 (23/45) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 26.399 0.000 8.285) 27.669 1.971 ( 22.944 0.000 19.644) 30.205 2.673 ( 16.661 0.000 1.296) 16.711 3.384 ( 17.946 0.000 8.125) 19.700 3.539 ( 23.248 0.000 11.020) 25.727 4.396 ( 59.667 0.000 14.054) 61.300 6.547 ( -16.318 -0.000 -4.831) 17.018 6.706 ( -5.029 -0.000 -3.587) 6.177 6.856 ( 3.094 0.000 1.117) 3.289 6.915 ( -0.656 -0.000 1.039) 1.229 7.223 ( -18.874 -0.000 -6.398) 19.929 7.517 ( -20.133 -0.000 5.707) 20.926 8.010 ( 4.029 0.000 -12.285) 12.928 8.022 ( -1.994 0.000 -6.588) 6.883 8.098 ( -3.259 -0.000 -3.131) 4.519 8.201 ( -7.379 -0.000 5.888) 9.440 8.264 ( -1.485 -0.000 1.388) 2.033 8.718 ( -14.693 -0.000 2.480) 14.901 8.744 ( 8.019 0.000 -5.866) 9.935 8.879 ( -7.512 -0.000 -0.289) 7.517 8.997 ( 1.657 -0.000 9.653) 9.794 9.421 ( -3.908 -0.000 -0.726) 3.975 9.456 ( 2.782 0.000 -5.332) 6.014 9.603 ( 9.272 0.000 3.602) 9.947 9.972 ( -13.068 -0.000 -8.058) 15.353 10.037 ( 2.419 0.000 -5.164) 5.703 10.445 ( 4.598 0.000 -2.770) 5.368 10.484 ( 2.312 0.000 0.972) 2.508 10.548 ( 3.869 0.000 0.943) 3.983 10.848 ( 7.098 0.000 -0.661) 7.129 10.941 ( 5.214 -0.000 5.470) 7.557 11.167 ( 5.317 -0.000 8.645) 10.149 11.210 ( 4.336 0.000 1.987) 4.770 11.695 ( -2.647 -0.000 -1.502) 3.044 11.702 ( -8.329 -0.000 -0.928) 8.380 11.726 ( -5.638 -0.000 -1.358) 5.799 11.731 ( -8.256 -0.000 -0.496) 8.271 12.096 ( -3.135 -0.000 0.369) 3.157 12.252 ( 0.545 0.000 -3.332) 3.377 12.299 ( -1.821 -0.000 -0.755) 1.971 12.379 ( 0.795 0.000 -0.187) 0.816 12.505 ( -0.042 0.000 -2.207) 2.208 12.529 ( -3.774 -0.000 8.503) 9.303 12.541 ( 0.653 -0.000 1.398) 1.543 12.661 ( 2.835 0.000 0.937) 2.986 12.836 ( -4.837 -0.000 -2.182) 5.306 12.894 ( -4.419 -0.000 -1.785) 4.766 12.986 ( -1.168 -0.000 -1.072) 1.585 13.027 ( 14.135 0.000 -0.535) 14.145 13.126 ( 5.503 0.000 1.130) 5.618 13.761 ( -4.356 -0.000 -3.091) 5.342 ======================= Grid point 128 (24/45) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 11.140 -4.891 0.000) 12.167 2.429 ( 7.304 -11.407 0.000) 13.545 2.800 ( 2.729 0.156 0.000) 2.734 4.040 ( 31.499 -13.476 0.000) 34.261 4.081 ( 28.765 -27.070 0.000) 39.499 5.553 ( 59.151 -21.858 0.000) 63.060 6.034 ( -21.731 15.282 -0.000) 26.566 6.474 ( -14.390 18.208 -0.000) 23.207 6.843 ( -11.101 -10.352 -0.000) 15.179 6.952 ( -21.330 -4.374 -0.000) 21.774 6.982 ( 4.779 1.413 0.000) 4.984 7.527 ( -6.255 -14.815 0.000) 16.081 7.695 ( 10.445 18.337 -0.000) 21.103 7.941 ( -1.648 11.714 -0.000) 11.829 8.061 ( -8.940 -0.737 -0.000) 8.970 8.092 ( -19.659 -7.415 -0.000) 21.011 8.147 ( -0.207 2.544 -0.000) 2.553 8.682 ( 5.361 6.586 -0.000) 8.492 8.780 ( -3.841 1.829 -0.000) 4.254 8.909 ( -11.570 24.914 -0.000) 27.469 9.001 ( 3.142 -15.653 0.000) 15.966 9.192 ( 1.875 -8.329 0.000) 8.538 9.322 ( -2.022 10.132 -0.000) 10.332 9.779 ( 11.722 -0.637 0.000) 11.739 9.853 ( -10.058 -1.077 -0.000) 10.116 10.201 ( 6.102 -0.410 0.000) 6.116 10.248 ( 5.186 14.356 -0.000) 15.264 10.583 ( 3.659 -4.843 0.000) 6.070 10.708 ( 6.919 -6.396 0.000) 9.422 10.866 ( 2.105 0.968 0.000) 2.317 11.100 ( 3.294 -3.427 0.000) 4.753 11.248 ( -6.842 0.817 -0.000) 6.890 11.308 ( 4.786 -6.640 0.000) 8.185 11.513 ( -9.332 2.257 -0.000) 9.601 11.601 ( -6.428 0.754 -0.000) 6.472 11.682 ( -2.030 0.260 -0.000) 2.046 11.755 ( 1.515 -5.215 0.000) 5.431 12.044 ( -3.411 -1.771 -0.000) 3.843 12.179 ( 0.216 6.652 -0.000) 6.656 12.313 ( -3.072 -4.635 0.000) 5.561 12.368 ( 2.207 3.024 -0.000) 3.743 12.411 ( -0.904 -2.138 0.000) 2.321 12.585 ( -4.517 -5.186 0.000) 6.877 12.620 ( 0.087 -2.471 0.000) 2.472 12.681 ( 1.810 1.179 0.000) 2.160 12.779 ( -6.717 1.416 -0.000) 6.865 12.853 ( -3.361 -2.904 -0.000) 4.441 12.915 ( -2.403 2.686 -0.000) 3.604 13.186 ( 14.999 5.347 0.000) 15.924 13.224 ( 6.231 -1.074 0.000) 6.323 13.636 ( -4.329 4.710 -0.000) 6.397 ======================= Grid point 129 (25/45) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 13.298 -3.629 8.289) 16.085 2.284 ( 11.697 -8.726 4.307) 15.216 2.798 ( 3.192 0.555 -1.007) 3.393 3.827 ( 28.108 -14.944 8.636) 32.984 3.990 ( 31.632 -7.188 12.909) 34.912 5.388 ( 62.255 -10.535 9.741) 63.887 6.238 ( -18.781 7.226 2.558) 20.285 6.636 ( -9.984 -4.691 -10.502) 15.231 6.729 ( -11.633 12.379 -3.441) 17.333 6.778 ( -14.854 2.882 -5.317) 16.038 7.126 ( 1.194 -1.958 8.012) 8.334 7.333 ( -12.535 -11.910 3.541) 17.650 7.899 ( -2.445 6.178 -1.585) 6.831 7.949 ( -6.352 5.169 -6.615) 10.528 7.976 ( -3.555 6.652 -8.303) 11.217 8.123 ( -7.546 -1.549 4.136) 8.743 8.238 ( -5.193 -1.668 3.308) 6.379 8.681 ( -5.119 -2.471 -4.476) 7.235 8.762 ( 3.615 3.790 -2.027) 5.616 8.845 ( 1.458 -8.704 0.758) 8.858 9.104 ( 4.135 -3.457 4.589) 7.079 9.257 ( -6.480 12.031 2.898) 13.969 9.413 ( -1.433 4.342 -2.196) 5.072 9.740 ( -4.618 3.403 -8.232) 10.033 9.800 ( 5.239 -1.498 -0.837) 5.512 10.143 ( 8.120 -1.039 -6.736) 10.602 10.426 ( 4.186 10.934 -3.012) 12.089 10.541 ( 3.075 -3.510 3.401) 5.774 10.632 ( 5.536 -3.387 0.434) 6.504 10.902 ( 3.926 3.100 0.333) 5.013 11.074 ( 4.416 -5.548 4.172) 8.227 11.197 ( -0.577 0.058 0.166) 0.603 11.309 ( -0.739 -6.164 6.058) 8.674 11.548 ( -9.912 1.571 1.282) 10.117 11.614 ( -5.725 0.263 -0.237) 5.736 11.670 ( -2.195 -4.219 -0.652) 4.800 11.683 ( -2.437 -0.083 -0.076) 2.440 12.045 ( -3.286 0.268 1.501) 3.622 12.235 ( -3.372 -2.194 -1.464) 4.281 12.295 ( 2.673 3.970 -0.219) 4.791 12.354 ( -1.513 1.220 -0.418) 1.989 12.476 ( -1.031 0.705 6.075) 6.202 12.519 ( -2.320 -3.011 -0.186) 3.806 12.580 ( 0.349 -2.787 0.499) 2.853 12.692 ( 2.040 0.982 -0.617) 2.347 12.768 ( -6.223 -1.886 -0.911) 6.566 12.812 ( -5.552 0.227 -1.820) 5.847 12.949 ( -2.526 1.279 -0.204) 2.839 13.217 ( 7.037 0.062 0.253) 7.042 13.231 ( 15.361 2.534 -2.193) 15.723 13.673 ( -4.371 2.951 -2.783) 5.963 ======================= Grid point 130 (26/45) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 10.893 0.000 4.103) 11.640 2.423 ( 8.038 -0.000 12.793) 15.109 2.789 ( 2.402 0.000 -0.642) 2.487 3.910 ( 27.445 0.000 17.555) 32.579 4.196 ( 31.832 0.000 22.365) 38.903 5.526 ( 54.142 0.000 19.272) 57.470 6.170 ( -16.725 0.000 -17.006) 23.853 6.486 ( -8.891 0.000 -9.725) 13.177 6.701 ( -23.093 -0.000 5.314) 23.697 6.924 ( 4.128 0.000 1.034) 4.256 7.121 ( -4.998 -0.000 3.689) 6.212 7.363 ( -8.813 -0.000 6.642) 11.036 7.840 ( -10.558 -0.000 -3.370) 11.083 7.867 ( 5.186 0.000 -16.142) 16.954 8.036 ( -5.478 -0.000 -0.226) 5.483 8.140 ( -10.982 -0.000 4.745) 11.964 8.164 ( -6.138 -0.000 -6.080) 8.640 8.631 ( 1.166 0.000 -3.423) 3.617 8.738 ( 4.007 0.000 -5.910) 7.140 8.773 ( -5.539 -0.000 -0.319) 5.548 9.176 ( 3.298 -0.000 8.084) 8.731 9.265 ( -7.047 0.000 -11.590) 13.564 9.412 ( -0.492 0.000 -1.931) 1.993 9.723 ( -9.925 -0.000 1.189) 9.996 9.801 ( 11.843 0.000 1.452) 11.932 10.014 ( 7.018 0.000 -7.813) 10.502 10.428 ( 4.145 0.000 -7.093) 8.215 10.590 ( 3.315 -0.000 6.558) 7.348 10.631 ( 4.702 0.000 2.089) 5.145 10.937 ( 3.584 0.000 0.580) 3.631 11.087 ( 3.406 -0.000 4.139) 5.361 11.273 ( -1.098 -0.000 4.551) 4.682 11.277 ( -2.008 -0.000 0.600) 2.096 11.582 ( -4.530 -0.000 -2.991) 5.428 11.590 ( -9.117 -0.000 2.624) 9.487 11.658 ( 0.308 -0.000 2.248) 2.269 11.678 ( -2.196 -0.000 -0.492) 2.251 12.081 ( -2.449 -0.000 2.384) 3.418 12.192 ( -3.816 -0.000 -1.386) 4.060 12.283 ( 3.272 0.000 -2.513) 4.126 12.397 ( -0.451 -0.000 1.518) 1.584 12.474 ( -0.005 0.000 -1.120) 1.120 12.581 ( 0.458 -0.000 2.502) 2.544 12.608 ( -4.073 -0.000 9.302) 10.155 12.687 ( 1.068 0.000 -1.169) 1.584 12.736 ( -4.830 -0.000 -0.980) 4.928 12.789 ( -5.689 -0.000 -2.119) 6.071 12.944 ( -1.921 -0.000 -1.364) 2.356 13.197 ( 14.254 0.000 -4.763) 15.029 13.228 ( 6.105 0.000 1.127) 6.208 13.640 ( -4.258 0.000 -4.645) 6.301 ======================= Grid point 138 (27/45) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 3.936 -0.250 0.000) 3.943 2.604 ( 2.341 -4.494 0.000) 5.067 2.798 ( -2.478 -0.583 -0.000) 2.546 4.702 ( 27.339 -12.900 0.000) 30.230 4.904 ( 27.330 -26.300 0.000) 37.929 5.469 ( -18.431 17.419 -0.000) 25.360 5.868 ( -21.856 22.023 -0.000) 31.027 6.654 ( 40.372 -21.071 0.000) 45.540 6.672 ( -22.650 -10.303 -0.000) 24.884 6.934 ( -10.499 -15.274 0.000) 18.534 7.021 ( 5.019 -0.258 0.000) 5.026 7.630 ( 14.170 17.033 -0.000) 22.156 7.682 ( -5.467 -6.353 0.000) 8.381 7.728 ( -4.760 8.219 -0.000) 9.498 7.797 ( -11.328 14.958 -0.000) 18.763 8.004 ( -11.473 -10.843 -0.000) 15.786 8.082 ( -0.577 7.822 -0.000) 7.843 8.483 ( 0.388 9.373 -0.000) 9.381 8.680 ( 7.006 6.082 0.000) 9.278 8.722 ( -5.135 -1.905 -0.000) 5.477 9.152 ( 0.914 11.461 -0.000) 11.498 9.222 ( 0.103 -10.091 0.000) 10.092 9.312 ( 2.112 -4.512 0.000) 4.982 9.749 ( -9.786 -4.282 -0.000) 10.682 9.923 ( 10.125 2.672 0.000) 10.472 10.120 ( 4.022 12.957 -0.000) 13.567 10.292 ( 7.645 1.679 0.000) 7.827 10.705 ( 3.065 -3.989 0.000) 5.031 10.837 ( 0.175 2.760 -0.000) 2.766 10.912 ( 3.214 -7.330 0.000) 8.003 11.099 ( -7.989 1.059 -0.000) 8.059 11.145 ( -1.462 -1.131 -0.000) 1.848 11.390 ( -5.192 -1.304 -0.000) 5.354 11.440 ( 3.231 -2.562 0.000) 4.123 11.534 ( -4.657 -2.459 -0.000) 5.266 11.646 ( -2.688 -0.507 -0.000) 2.736 11.851 ( 4.024 1.222 0.000) 4.205 12.053 ( -1.421 -4.287 0.000) 4.517 12.079 ( -4.457 0.762 -0.000) 4.522 12.330 ( -0.190 0.194 -0.000) 0.272 12.368 ( 0.110 -1.526 0.000) 1.530 12.462 ( 1.751 -2.892 0.000) 3.381 12.592 ( -4.111 -4.879 0.000) 6.380 12.614 ( -3.824 -0.648 -0.000) 3.879 12.671 ( -3.679 0.035 -0.000) 3.679 12.704 ( 1.555 0.907 0.000) 1.800 12.831 ( -4.830 1.536 -0.000) 5.069 12.863 ( -1.571 -3.217 0.000) 3.580 13.285 ( 12.775 9.032 0.000) 15.645 13.322 ( 5.179 -0.241 0.000) 5.184 13.519 ( -2.141 3.924 -0.000) 4.470 ======================= Grid point 139 (28/45) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 5.941 -0.581 5.796) 8.320 2.514 ( 4.427 -7.366 0.036) 8.594 2.788 ( -2.532 0.702 -1.404) 2.979 4.543 ( 30.749 -21.230 6.582) 37.942 4.623 ( 32.205 -15.865 12.542) 38.028 5.774 ( -18.850 15.718 6.351) 25.351 6.188 ( -9.597 14.658 -1.487) 17.583 6.381 ( 4.440 -1.546 -1.558) 4.953 6.507 ( -6.881 -10.252 -15.165) 19.556 6.643 ( 4.511 -10.496 3.268) 11.883 7.174 ( 3.132 -0.012 12.263) 12.657 7.459 ( -0.510 -13.993 -2.361) 14.200 7.766 ( -10.803 2.719 -2.969) 11.529 7.830 ( -8.151 -3.231 -4.110) 9.684 7.840 ( 9.779 12.793 -4.461) 16.709 8.011 ( -9.504 0.615 5.601) 11.049 8.210 ( 1.702 3.125 5.301) 6.385 8.552 ( -7.299 2.769 -11.526) 13.921 8.791 ( 3.372 6.952 1.865) 7.949 8.858 ( -3.046 18.434 5.682) 19.529 9.070 ( 3.287 -12.214 0.436) 12.656 9.235 ( 1.577 -2.171 0.181) 2.689 9.310 ( 1.068 8.124 -0.463) 8.207 9.580 ( -10.472 -1.998 -13.913) 17.528 9.967 ( 12.386 1.531 0.827) 12.508 10.265 ( 8.051 0.755 -5.966) 10.049 10.307 ( 4.209 13.297 -1.882) 14.074 10.654 ( 3.738 -4.864 2.498) 6.623 10.791 ( 4.640 -7.572 -0.055) 8.881 10.884 ( -0.138 2.837 0.556) 2.894 11.107 ( -8.632 0.686 -0.944) 8.711 11.157 ( -2.036 -0.654 2.986) 3.673 11.359 ( -3.172 -5.239 2.215) 6.512 11.431 ( -3.402 -0.779 2.240) 4.147 11.567 ( -1.546 -1.155 6.608) 6.885 11.642 ( -3.331 -0.069 0.205) 3.338 11.784 ( 3.224 -7.987 -0.982) 8.669 12.009 ( -2.682 -1.424 0.436) 3.067 12.170 ( -3.641 5.752 2.449) 7.234 12.264 ( -4.039 -4.993 0.589) 6.449 12.363 ( 2.284 0.395 -2.677) 3.541 12.469 ( 0.465 -0.416 4.439) 4.483 12.528 ( -2.944 -3.542 0.252) 4.613 12.605 ( -1.990 -1.223 0.261) 2.350 12.668 ( -6.080 0.395 -0.522) 6.115 12.705 ( 1.584 1.103 -1.878) 2.693 12.779 ( -2.890 -2.214 -2.557) 4.450 12.884 ( -4.087 0.348 1.919) 4.529 13.316 ( 6.826 0.242 -0.449) 6.845 13.380 ( 13.838 6.421 -2.802) 15.510 13.564 ( -2.958 4.326 -2.396) 5.762 ======================= Grid point 140 (29/45) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 5.496 -5.393 0.321) 7.706 2.517 ( 4.873 0.014 8.248) 9.580 2.779 ( -2.491 0.899 -1.317) 2.958 4.430 ( 29.629 -13.492 15.159) 35.913 4.718 ( 33.086 -6.686 20.887) 39.695 5.903 ( -12.268 1.021 -12.225) 17.349 6.057 ( -9.667 -9.632 -17.389) 22.104 6.291 ( -20.688 10.121 5.621) 23.707 6.637 ( 13.570 1.355 8.888) 16.278 6.681 ( 6.362 11.899 10.795) 17.280 7.223 ( -0.456 -16.350 1.589) 16.433 7.350 ( 4.624 1.789 8.882) 10.172 7.681 ( -15.959 -7.796 -1.215) 17.802 7.813 ( -2.156 9.863 -8.745) 13.357 7.913 ( 3.799 8.594 -5.893) 11.091 8.035 ( -10.319 -4.977 2.785) 11.790 8.185 ( 1.311 -4.952 -7.702) 9.249 8.545 ( -6.271 8.872 0.368) 10.871 8.781 ( 4.608 -2.107 -7.447) 9.008 8.868 ( 2.691 -9.108 -3.971) 10.294 9.136 ( -2.630 7.522 -5.787) 9.849 9.229 ( -0.421 -2.536 3.888) 4.662 9.359 ( -0.881 4.918 -2.617) 5.640 9.512 ( -7.663 9.655 1.612) 12.432 9.985 ( 13.370 0.504 -0.337) 13.384 10.145 ( 8.308 -0.929 -9.615) 12.740 10.416 ( 3.261 8.241 -5.820) 10.603 10.658 ( 3.322 -2.701 5.842) 7.243 10.723 ( 4.760 -3.527 2.149) 6.303 10.930 ( -1.123 2.429 0.104) 2.678 11.105 ( -5.161 -0.385 1.064) 5.284 11.189 ( -4.592 0.556 0.418) 4.645 11.318 ( -1.755 -5.713 3.816) 7.091 11.467 ( -6.528 0.309 2.804) 7.112 11.596 ( -0.389 -7.100 0.782) 7.153 11.635 ( -3.703 -0.245 -0.042) 3.711 11.716 ( 5.489 -1.494 5.526) 7.931 12.024 ( -4.004 0.932 1.814) 4.493 12.158 ( -4.769 -4.034 -0.620) 6.277 12.330 ( -3.792 0.736 1.988) 4.344 12.336 ( 3.287 3.674 -0.432) 4.949 12.483 ( -1.133 -1.973 0.946) 2.463 12.556 ( -2.990 0.383 4.730) 5.608 12.593 ( 0.751 -0.798 1.330) 1.724 12.661 ( -6.512 0.515 -2.083) 6.857 12.691 ( -0.834 -0.472 0.523) 1.091 12.734 ( -0.765 -0.442 -0.877) 1.245 12.902 ( -3.701 0.010 0.216) 3.707 13.318 ( 6.645 0.506 -0.125) 6.666 13.382 ( 13.661 2.963 -6.303) 15.334 13.567 ( -2.997 2.543 -4.215) 5.763 ======================= Grid point 141 (30/45) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 3.721 0.000 -0.050) 3.721 2.614 ( 2.214 -0.000 4.154) 4.707 2.784 ( -2.109 -0.000 1.264) 2.459 4.590 ( 25.932 0.000 19.074) 32.191 4.989 ( 29.202 0.000 21.128) 36.043 5.593 ( -17.227 0.000 -24.787) 30.186 5.756 ( -19.413 -0.000 -14.498) 24.229 6.577 ( -17.887 -0.000 17.824) 25.252 6.799 ( 30.056 0.000 11.781) 32.282 7.028 ( -16.566 -0.000 8.493) 18.616 7.054 ( 19.030 0.000 7.861) 20.590 7.476 ( 9.300 0.000 4.091) 10.160 7.510 ( -22.671 -0.000 -15.182) 27.285 7.725 ( 7.326 0.000 -14.963) 16.660 7.910 ( -8.843 -0.000 -2.465) 9.180 8.024 ( 3.231 0.000 -6.421) 7.188 8.047 ( -12.121 -0.000 6.426) 13.719 8.564 ( 1.021 0.000 -11.063) 11.110 8.702 ( -5.768 -0.000 3.665) 6.834 8.705 ( 5.119 0.000 -7.446) 9.036 9.068 ( 3.380 0.000 -5.580) 6.524 9.280 ( -2.618 -0.000 4.587) 5.281 9.379 ( -1.423 -0.000 -1.334) 1.950 9.694 ( -6.295 -0.000 8.295) 10.413 9.968 ( 10.975 0.000 -3.424) 11.497 10.004 ( 7.432 0.000 -6.493) 9.869 10.370 ( 3.103 0.000 -7.960) 8.544 10.719 ( 1.863 -0.000 3.565) 4.023 10.750 ( 4.658 -0.000 4.754) 6.656 10.952 ( -1.340 -0.000 0.967) 1.652 11.132 ( -1.811 -0.000 2.394) 3.002 11.159 ( -7.398 -0.000 -4.255) 8.535 11.338 ( -0.127 -0.000 4.766) 4.767 11.504 ( -1.701 0.000 -2.128) 2.724 11.530 ( -5.632 -0.000 3.941) 6.874 11.642 ( -2.473 -0.000 0.725) 2.578 11.777 ( 7.517 0.000 2.776) 8.013 12.071 ( -4.157 -0.000 2.536) 4.870 12.115 ( -5.044 -0.000 -0.147) 5.047 12.307 ( 4.242 0.000 -2.120) 4.743 12.397 ( -3.230 -0.000 1.866) 3.730 12.482 ( 0.767 -0.000 0.976) 1.241 12.618 ( -5.731 -0.000 2.930) 6.436 12.620 ( -1.400 -0.000 1.655) 2.168 12.636 ( -3.394 -0.000 -0.239) 3.402 12.721 ( -0.320 0.000 -1.170) 1.212 12.740 ( -0.338 -0.000 6.053) 6.062 12.897 ( -2.674 -0.000 -0.357) 2.698 13.289 ( 12.225 0.000 -9.086) 15.232 13.323 ( 5.011 0.000 0.136) 5.013 13.522 ( -2.248 0.000 -4.085) 4.663 ======================= Grid point 147 (31/45) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 2.212 2.121 4.559) 5.493 2.624 ( -0.093 -1.223 -0.153) 1.236 2.735 ( -3.410 -2.178 -1.593) 4.349 5.001 ( -3.607 15.657 11.946) 20.022 5.295 ( 18.036 -10.709 5.282) 21.630 5.443 ( 8.264 -0.550 5.981) 10.216 5.607 ( -9.874 6.826 6.118) 13.473 6.245 ( -19.966 -13.135 -13.324) 27.362 6.574 ( -11.506 -15.521 -18.935) 27.052 7.103 ( 5.948 0.278 11.276) 12.752 7.331 ( 14.241 -13.699 12.431) 23.346 7.493 ( -10.562 17.929 -2.002) 20.905 7.584 ( -4.983 7.277 -2.611) 9.198 7.696 ( -2.371 0.597 -3.015) 3.882 7.881 ( 6.921 4.158 -0.699) 8.104 7.920 ( 0.040 -6.897 4.741) 8.369 8.118 ( 4.459 8.457 0.767) 9.591 8.519 ( 1.183 -2.083 -10.419) 10.690 8.625 ( 6.067 2.547 5.438) 8.537 8.846 ( 3.902 2.180 5.861) 7.371 9.149 ( 1.176 9.213 -3.100) 9.791 9.227 ( -1.435 -6.425 0.768) 6.628 9.321 ( 1.859 -1.112 -3.928) 4.486 9.503 ( -7.470 -4.922 -12.789) 15.607 10.090 ( 11.470 5.764 0.495) 12.846 10.162 ( 2.289 12.922 -0.807) 13.148 10.358 ( 7.387 2.075 -6.537) 10.080 10.744 ( -0.185 -0.774 2.193) 2.332 10.823 ( -2.546 2.743 1.881) 4.189 10.908 ( -2.523 -2.439 -1.284) 3.736 11.035 ( -0.560 -6.513 -0.160) 6.539 11.109 ( -4.918 -3.769 0.978) 6.273 11.370 ( -1.797 -0.526 4.310) 4.699 11.438 ( -2.725 -3.670 0.031) 4.572 11.579 ( -0.082 -1.880 4.572) 4.944 11.608 ( -2.128 -1.462 4.788) 5.440 11.890 ( 0.202 5.638 -0.245) 5.647 11.973 ( -4.498 -5.550 -2.082) 7.441 12.094 ( -1.091 -3.148 5.269) 6.234 12.295 ( -3.634 -6.354 -0.597) 7.344 12.369 ( 1.790 3.048 -2.270) 4.201 12.501 ( -0.466 -0.711 2.429) 2.573 12.539 ( -2.722 -4.573 -0.280) 5.329 12.562 ( -2.827 -3.541 0.362) 4.546 12.625 ( -1.703 -0.393 0.553) 1.834 12.721 ( 2.005 1.044 -1.386) 2.652 12.737 ( -3.801 1.220 -2.132) 4.526 12.861 ( -2.219 -3.758 2.031) 4.814 13.381 ( 3.475 3.431 -0.604) 4.921 13.436 ( 10.386 10.318 -2.943) 14.933 13.495 ( 1.435 1.232 -2.457) 3.101 ======================= Grid point 149 (32/45) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 1.909 -2.240 1.558) 3.330 2.574 ( 3.806 -2.484 3.670) 5.841 2.702 ( -5.454 1.278 -1.784) 5.879 5.095 ( 26.541 -20.751 10.995) 35.439 5.290 ( 26.080 -7.137 18.828) 32.949 5.667 ( -11.707 3.562 -0.381) 12.242 5.815 ( -22.072 9.908 -3.200) 24.405 5.977 ( -15.058 -3.482 -19.152) 24.610 6.161 ( -19.809 6.608 3.944) 21.251 7.213 ( 17.786 -7.924 10.878) 22.303 7.385 ( 3.189 -1.375 4.643) 5.798 7.500 ( 9.871 -7.210 5.884) 13.566 7.555 ( -11.160 1.967 -3.820) 11.959 7.683 ( -5.722 -2.138 -2.577) 6.630 7.901 ( 0.126 -0.669 -0.977) 1.190 7.992 ( 6.273 1.840 1.573) 6.724 8.270 ( -7.035 5.784 -11.948) 15.023 8.332 ( 7.754 4.934 -0.435) 9.201 8.865 ( -0.124 5.232 -3.364) 6.221 8.889 ( 4.517 3.867 1.992) 6.271 9.026 ( -3.177 1.640 -7.032) 7.889 9.230 ( -3.315 -3.536 2.390) 5.404 9.296 ( 2.009 3.292 -4.756) 6.123 9.338 ( -0.133 5.310 -3.113) 6.157 10.152 ( 13.025 3.246 -0.997) 13.460 10.254 ( 6.312 0.590 -10.138) 11.957 10.309 ( 2.230 11.563 -4.120) 12.475 10.755 ( 2.975 -3.786 3.994) 6.256 10.838 ( -0.451 -3.016 0.785) 3.149 10.877 ( -0.731 -0.714 0.650) 1.211 11.009 ( -5.723 -0.820 3.526) 6.772 11.078 ( -8.936 -0.945 0.217) 8.988 11.402 ( -3.814 -2.224 2.209) 4.937 11.422 ( 2.562 -4.947 4.832) 7.375 11.554 ( -5.483 0.708 -0.489) 5.550 11.734 ( 1.882 -6.125 7.822) 10.111 11.823 ( 2.646 -4.344 1.719) 5.369 11.947 ( -4.895 1.579 -1.829) 5.459 12.157 ( -3.099 -3.197 2.696) 5.205 12.218 ( -5.818 -0.957 3.156) 6.688 12.366 ( 2.500 1.414 -1.889) 3.438 12.493 ( -1.766 -2.652 2.200) 3.872 12.522 ( -2.069 -1.125 2.026) 3.106 12.549 ( -5.904 -0.081 0.329) 5.913 12.635 ( 1.789 -1.104 1.361) 2.505 12.693 ( -0.600 -0.061 -1.351) 1.480 12.727 ( 0.660 1.679 -2.039) 2.723 12.855 ( -4.263 -2.307 2.739) 5.567 13.401 ( 6.144 0.954 -0.948) 6.289 13.486 ( 3.085 4.847 -4.904) 7.554 13.493 ( 6.620 5.949 -5.809) 10.629 ======================= Grid point 202 (33/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 1.438 1.438 1.438) 2.491 2.656 ( 1.438 1.438 1.438) 2.491 2.703 ( -1.032 -1.032 -1.032) 1.787 5.539 ( 19.190 19.190 19.190) 33.238 5.539 ( 19.190 19.190 19.190) 33.238 6.000 ( -7.433 -7.433 -7.433) 12.875 6.000 ( -7.433 -7.433 -7.433) 12.875 6.011 ( -4.188 -4.188 -4.188) 7.253 6.554 ( -5.517 -5.517 -5.517) 9.556 6.557 ( -8.091 -8.091 -8.091) 14.013 6.557 ( -8.091 -8.091 -8.091) 14.013 7.563 ( 21.372 21.372 21.372) 37.017 8.003 ( 10.152 10.152 10.152) 17.584 8.030 ( 2.778 2.778 2.778) 4.811 8.030 ( 2.778 2.778 2.778) 4.811 8.181 ( -8.002 -8.002 -8.002) 13.859 8.375 ( -4.785 -4.785 -4.785) 8.288 8.421 ( -4.196 -4.196 -4.196) 7.268 8.421 ( -4.196 -4.196 -4.196) 7.268 8.866 ( -1.616 -1.616 -1.616) 2.798 8.866 ( -1.616 -1.616 -1.616) 2.798 8.929 ( -2.427 -2.427 -2.427) 4.204 8.989 ( -4.821 -4.821 -4.821) 8.350 8.989 ( -4.821 -4.821 -4.821) 8.350 10.015 ( 2.982 2.982 2.982) 5.165 10.015 ( 2.982 2.982 2.982) 5.165 10.144 ( -2.386 -2.386 -2.386) 4.133 10.902 ( 2.090 2.090 2.090) 3.620 10.902 ( 2.090 2.090 2.090) 3.620 10.907 ( 0.902 0.902 0.902) 1.563 11.143 ( -1.547 -1.547 -1.547) 2.680 11.143 ( -1.547 -1.547 -1.547) 2.680 11.570 ( 0.534 0.534 0.534) 0.925 11.570 ( 0.534 0.534 0.534) 0.925 11.589 ( -0.627 -0.627 -0.627) 1.087 11.823 ( 1.228 1.228 1.228) 2.127 12.029 ( 4.928 4.928 4.928) 8.536 12.158 ( -0.835 -0.835 -0.835) 1.446 12.158 ( -0.835 -0.835 -0.835) 1.446 12.352 ( 0.539 0.539 0.539) 0.933 12.352 ( 0.539 0.539 0.539) 0.933 12.582 ( -0.242 -0.242 -0.242) 0.419 12.582 ( -0.242 -0.242 -0.242) 0.419 12.605 ( -1.801 -1.801 -1.801) 3.120 12.658 ( -0.131 -0.131 -0.131) 0.227 12.702 ( -0.136 -0.136 -0.136) 0.236 12.704 ( -0.905 -0.905 -0.905) 1.567 12.704 ( -0.905 -0.905 -0.905) 1.567 13.232 ( 1.446 1.446 1.446) 2.505 13.232 ( 1.446 1.446 1.446) 2.505 13.331 ( -3.517 -3.517 -3.517) 6.091 ======================= Grid point 207 (34/45) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 17.920 0.000 0.000) 17.920 2.177 ( 17.343 0.000 0.000) 17.343 2.810 ( 3.728 0.000 0.000) 3.728 3.651 ( 27.496 0.000 0.000) 27.496 3.846 ( 31.224 0.000 0.000) 31.224 5.240 ( 67.060 0.000 0.000) 67.060 6.284 ( -20.558 -0.000 -0.000) 20.558 6.636 ( -10.085 -0.000 -0.000) 10.085 6.910 ( 5.172 0.000 0.000) 5.172 6.928 ( -25.307 -0.000 -0.000) 25.307 6.991 ( 3.413 0.000 0.000) 3.413 7.154 ( -20.422 -0.000 -0.000) 20.422 7.918 ( -19.204 -0.000 -0.000) 19.204 8.021 ( -8.241 -0.000 -0.000) 8.241 8.063 ( -5.792 -0.000 -0.000) 5.792 8.192 ( -0.855 -0.000 -0.000) 0.855 8.221 ( 6.994 0.000 0.000) 6.994 8.621 ( 1.350 0.000 0.000) 1.350 8.793 ( -7.531 -0.000 -0.000) 7.531 8.824 ( -1.185 -0.000 -0.000) 1.185 9.006 ( 11.778 0.000 0.000) 11.778 9.363 ( -4.013 -0.000 -0.000) 4.013 9.447 ( -3.111 -0.000 -0.000) 3.111 9.772 ( 14.817 0.000 0.000) 14.817 9.848 ( -13.447 -0.000 -0.000) 13.447 10.197 ( 9.838 0.000 0.000) 9.838 10.483 ( 2.744 0.000 0.000) 2.744 10.551 ( 3.035 0.000 0.000) 3.035 10.604 ( 4.974 0.000 0.000) 4.974 10.934 ( 3.744 0.000 0.000) 3.744 10.983 ( 6.441 0.000 0.000) 6.441 11.184 ( 5.348 0.000 0.000) 5.348 11.205 ( -3.196 -0.000 -0.000) 3.196 11.550 ( -11.802 -0.000 -0.000) 11.802 11.632 ( -5.895 -0.000 -0.000) 5.895 11.633 ( -6.613 -0.000 -0.000) 6.613 11.683 ( -2.035 -0.000 -0.000) 2.035 12.036 ( -3.481 -0.000 -0.000) 3.481 12.220 ( -4.996 -0.000 -0.000) 4.996 12.350 ( 3.915 0.000 0.000) 3.915 12.379 ( -5.193 -0.000 -0.000) 5.193 12.419 ( 2.286 0.000 0.000) 2.286 12.502 ( -2.646 -0.000 -0.000) 2.646 12.541 ( 1.190 0.000 0.000) 1.190 12.705 ( 3.171 0.000 0.000) 3.171 12.754 ( -7.028 -0.000 -0.000) 7.028 12.828 ( -6.736 -0.000 -0.000) 6.736 12.963 ( -2.942 -0.000 -0.000) 2.942 13.214 ( 7.393 0.000 0.000) 7.393 13.269 ( 16.714 0.000 0.000) 16.714 13.718 ( -4.613 -0.000 -0.000) 4.613 ======================= Grid point 217 (35/45) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 9.404 -0.873 0.000) 9.444 2.410 ( 7.786 -6.052 0.000) 9.862 2.809 ( -2.400 0.666 -0.000) 2.491 4.203 ( 31.679 -15.608 0.000) 35.315 4.379 ( 34.932 -6.473 0.000) 35.526 5.918 ( -20.028 9.747 -0.000) 22.274 6.206 ( 54.998 -6.567 0.000) 55.388 6.477 ( -21.764 -6.050 -0.000) 22.589 6.553 ( -16.151 21.229 -0.000) 26.675 6.594 ( -20.317 -3.804 -0.000) 20.670 7.074 ( 4.293 1.309 0.000) 4.488 7.216 ( -0.581 -18.474 0.000) 18.483 7.674 ( -17.844 -6.217 -0.000) 18.896 7.917 ( -7.813 -1.248 -0.000) 7.912 7.965 ( -3.115 4.151 -0.000) 5.190 8.159 ( 5.901 16.648 -0.000) 17.663 8.189 ( 2.932 1.437 0.000) 3.265 8.681 ( -7.561 -0.508 -0.000) 7.579 8.718 ( -3.038 -7.737 0.000) 8.312 8.917 ( 10.697 -4.782 0.000) 11.718 9.149 ( -4.440 19.650 -0.000) 20.145 9.187 ( 8.414 -3.124 0.000) 8.975 9.415 ( -0.065 3.781 -0.000) 3.782 9.661 ( -12.263 -0.631 -0.000) 12.279 9.980 ( 14.672 1.007 0.000) 14.707 10.332 ( 9.366 1.136 0.000) 9.434 10.504 ( 3.492 10.919 -0.000) 11.463 10.562 ( 3.480 -4.648 0.000) 5.807 10.700 ( 3.997 -4.439 0.000) 5.973 10.927 ( -0.277 3.344 -0.000) 3.356 11.102 ( 3.324 -2.188 0.000) 3.980 11.125 ( -9.927 -0.793 -0.000) 9.958 11.253 ( -2.124 -5.433 0.000) 5.833 11.405 ( -4.934 -0.214 -0.000) 4.939 11.522 ( -5.335 1.434 -0.000) 5.525 11.643 ( -3.597 0.053 -0.000) 3.598 11.662 ( 0.439 -8.548 0.000) 8.559 11.991 ( -2.308 -0.079 -0.000) 2.310 12.179 ( -5.181 -4.564 -0.000) 6.904 12.255 ( -5.631 5.524 -0.000) 7.888 12.393 ( 2.898 0.545 0.000) 2.949 12.438 ( 2.114 1.894 0.000) 2.839 12.485 ( -1.894 -2.133 0.000) 2.852 12.579 ( -0.540 -2.261 0.000) 2.325 12.668 ( -6.573 -0.850 -0.000) 6.628 12.725 ( -4.401 -1.210 -0.000) 4.564 12.748 ( -0.506 -1.407 0.000) 1.496 12.895 ( -4.684 1.591 -0.000) 4.947 13.323 ( 7.627 0.255 0.000) 7.631 13.477 ( 15.357 3.654 0.000) 15.786 13.636 ( -3.356 2.837 -0.000) 4.394 ======================= Grid point 218 (36/45) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 8.522 0.000 0.569) 8.541 2.399 ( 8.719 0.000 6.817) 11.068 2.805 ( -2.390 -0.000 -1.193) 2.671 4.151 ( 31.554 0.000 8.630) 32.713 4.423 ( 34.862 0.000 12.354) 36.986 6.022 ( -18.147 -0.000 2.566) 18.328 6.110 ( 29.685 0.000 -6.738) 30.440 6.441 ( -22.309 -0.000 -13.843) 26.254 6.463 ( 6.033 -0.000 6.149) 8.614 6.816 ( -23.324 -0.000 4.502) 23.755 7.003 ( 8.173 0.000 0.205) 8.175 7.199 ( 2.420 -0.000 11.648) 11.897 7.629 ( -17.567 -0.000 0.219) 17.568 7.916 ( -7.719 -0.000 1.330) 7.832 7.979 ( -5.281 -0.000 -2.052) 5.665 8.190 ( 2.013 0.000 -1.905) 2.771 8.206 ( 5.224 0.000 -13.084) 14.089 8.616 ( -3.379 -0.000 0.810) 3.475 8.736 ( -4.860 -0.000 5.255) 7.158 8.866 ( 9.635 0.000 -4.159) 10.494 9.172 ( 7.763 0.000 1.409) 7.890 9.295 ( -4.644 -0.000 -3.249) 5.668 9.420 ( 0.044 0.000 -1.057) 1.058 9.600 ( -11.290 -0.000 -5.596) 12.601 9.989 ( 14.831 0.000 0.147) 14.832 10.278 ( 9.920 0.000 -8.138) 12.831 10.546 ( 2.860 0.000 0.464) 2.898 10.571 ( 3.120 0.000 -0.415) 3.147 10.675 ( 3.945 0.000 1.001) 4.070 10.955 ( -1.028 -0.000 -0.326) 1.079 11.076 ( -1.309 -0.000 0.637) 1.456 11.167 ( -1.161 -0.000 6.015) 6.126 11.220 ( -5.934 -0.000 0.354) 5.945 11.428 ( -5.619 -0.000 2.901) 6.324 11.545 ( -4.189 -0.000 -0.978) 4.301 11.613 ( 1.116 -0.000 5.092) 5.213 11.642 ( -3.545 -0.000 -0.199) 3.550 12.006 ( -2.865 -0.000 1.582) 3.273 12.136 ( -5.422 -0.000 -0.908) 5.498 12.307 ( -6.164 -0.000 1.989) 6.477 12.393 ( 4.455 0.000 -2.049) 4.904 12.463 ( -2.048 -0.000 -0.033) 2.049 12.495 ( 1.483 -0.000 4.021) 4.286 12.560 ( 0.127 -0.000 1.205) 1.212 12.660 ( -5.341 -0.000 0.636) 5.378 12.700 ( -8.358 -0.000 -1.683) 8.526 12.741 ( 1.725 0.000 -0.517) 1.801 12.906 ( -4.583 -0.000 -0.117) 4.584 13.323 ( 7.553 0.000 -0.155) 7.554 13.478 ( 15.274 0.000 -3.517) 15.674 13.638 ( -3.380 -0.000 -2.676) 4.311 ======================= Grid point 226 (37/45) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 4.386 1.279 0.000) 4.569 2.573 ( 3.586 -5.276 0.000) 6.380 2.739 ( -5.328 0.639 -0.000) 5.366 4.942 ( 28.716 -24.180 0.000) 37.540 4.967 ( 27.126 -5.520 0.000) 27.682 5.467 ( -12.966 13.191 -0.000) 18.496 5.895 ( -22.128 26.155 -0.000) 34.260 6.199 ( -24.436 -7.703 -0.000) 25.621 6.504 ( -15.437 -16.190 0.000) 22.369 6.976 ( 25.216 -6.942 0.000) 26.155 7.091 ( 4.286 -0.687 0.000) 4.341 7.513 ( 6.644 -13.708 0.000) 15.233 7.561 ( -14.180 -7.242 -0.000) 15.922 7.789 ( -8.141 5.259 -0.000) 9.692 7.863 ( -3.396 2.562 -0.000) 4.254 8.043 ( 11.074 13.938 -0.000) 17.801 8.249 ( 10.272 5.864 0.000) 11.828 8.611 ( -2.190 -1.101 -0.000) 2.451 8.757 ( -1.677 -3.009 0.000) 3.444 8.758 ( -0.710 22.161 -0.000) 22.172 9.137 ( 7.149 -4.982 0.000) 8.714 9.316 ( 0.241 9.580 -0.000) 9.583 9.326 ( 5.613 -1.977 0.000) 5.951 9.534 ( -9.980 -4.150 -0.000) 10.808 10.154 ( 13.923 3.803 0.000) 14.433 10.370 ( 2.960 13.772 -0.000) 14.087 10.435 ( 7.959 1.637 0.000) 8.126 10.688 ( 3.044 -4.433 0.000) 5.378 10.824 ( -0.712 -4.072 0.000) 4.134 10.871 ( -1.093 -0.880 -0.000) 1.403 10.973 ( -9.029 -1.078 -0.000) 9.093 11.063 ( -8.148 -1.523 -0.000) 8.289 11.308 ( -0.059 -3.605 0.000) 3.606 11.439 ( 2.426 -2.966 0.000) 3.832 11.450 ( -3.351 -0.226 -0.000) 3.358 11.580 ( -5.038 -0.729 -0.000) 5.090 11.835 ( 2.333 -10.121 0.000) 10.386 11.990 ( -0.437 -2.731 0.000) 2.765 12.059 ( -7.828 8.153 -0.000) 11.303 12.196 ( -4.575 -7.233 0.000) 8.558 12.435 ( 1.696 2.103 -0.000) 2.702 12.439 ( 1.516 -2.688 0.000) 3.086 12.497 ( -0.763 -1.921 0.000) 2.067 12.531 ( -6.462 -0.179 -0.000) 6.465 12.605 ( -3.450 -1.457 -0.000) 3.745 12.744 ( 0.890 -2.085 0.000) 2.267 12.767 ( -1.071 -3.268 0.000) 3.439 12.789 ( -5.875 2.314 -0.000) 6.315 13.416 ( 6.249 1.264 0.000) 6.375 13.553 ( -0.910 3.662 -0.000) 3.773 13.594 ( 12.190 7.955 0.000) 14.556 ======================= Grid point 227 (38/45) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 4.611 -1.285 2.191) 5.264 2.497 ( 5.229 -2.291 1.800) 5.986 2.741 ( -5.211 0.831 -1.267) 5.427 4.702 ( 29.365 -14.057 6.950) 33.290 4.962 ( 32.937 -5.440 11.546) 35.323 5.707 ( -15.571 9.002 6.998) 19.300 6.001 ( -24.829 -2.702 -13.158) 28.230 6.173 ( -16.979 -6.694 -18.159) 25.746 6.297 ( -21.181 19.521 6.158) 29.455 6.940 ( 22.566 -7.974 9.232) 25.652 7.213 ( -0.313 0.585 12.294) 12.312 7.320 ( 17.529 -11.299 1.338) 20.898 7.461 ( -13.583 -6.788 1.054) 15.221 7.805 ( -4.302 3.237 -2.580) 5.970 7.900 ( -5.996 -0.030 -0.563) 6.022 8.160 ( 9.457 10.007 -8.441) 16.151 8.337 ( 11.315 -0.735 0.714) 11.361 8.492 ( -5.167 4.446 -6.411) 9.357 8.767 ( -3.697 -8.004 7.632) 11.661 9.039 ( 7.124 -1.617 -7.385) 10.388 9.122 ( 0.418 15.525 2.802) 15.782 9.271 ( 4.562 0.286 -3.895) 6.005 9.398 ( -2.160 1.601 -4.475) 5.221 9.442 ( -5.153 3.121 -3.518) 6.976 10.193 ( 14.686 1.712 -0.268) 14.788 10.400 ( 8.016 1.216 -7.584) 11.102 10.523 ( 2.390 8.889 -3.205) 9.747 10.640 ( 3.633 -4.059 3.440) 6.443 10.751 ( 2.292 -4.203 1.240) 4.945 10.891 ( -4.206 1.717 -0.298) 4.553 10.973 ( -9.996 -0.101 1.251) 10.074 11.064 ( -11.216 0.180 0.738) 11.241 11.270 ( 3.475 -5.834 4.583) 8.193 11.382 ( -1.726 0.850 -0.683) 2.042 11.544 ( 0.332 -2.997 6.627) 7.280 11.573 ( -5.506 -0.354 -0.440) 5.535 11.699 ( 1.967 -6.768 3.884) 8.048 11.967 ( -1.768 -0.205 -0.060) 1.780 12.097 ( -4.989 -4.353 -0.761) 6.665 12.181 ( -7.700 2.970 3.227) 8.861 12.418 ( 2.806 2.578 -1.606) 4.135 12.447 ( -1.367 -0.765 0.631) 1.689 12.496 ( -0.635 0.331 0.571) 0.916 12.550 ( -7.114 1.002 0.838) 7.233 12.590 ( -0.477 -2.066 1.363) 2.520 12.654 ( -2.787 -5.662 0.741) 6.354 12.765 ( 1.949 0.817 -0.953) 2.318 12.821 ( -6.131 0.859 0.625) 6.222 13.425 ( 6.892 0.632 -0.624) 6.949 13.583 ( -1.470 2.543 -2.443) 3.821 13.653 ( 12.619 4.074 -4.038) 13.861 ======================= Grid point 228 (39/45) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 4.096 0.000 -1.396) 4.327 2.581 ( 3.528 -0.000 5.650) 6.661 2.729 ( -4.950 -0.000 -0.882) 5.029 4.750 ( 27.685 0.000 12.947) 30.562 5.147 ( 32.306 0.000 18.556) 37.255 5.693 ( -25.126 -0.000 -20.536) 32.451 5.703 ( -14.295 0.000 -20.115) 24.677 6.089 ( -17.392 -0.000 12.442) 21.385 6.593 ( -21.840 -0.000 10.499) 24.233 6.965 ( 10.005 0.000 4.890) 11.136 7.312 ( 30.453 0.000 9.399) 31.871 7.396 ( -13.715 -0.000 -3.982) 14.282 7.409 ( 0.302 -0.000 13.595) 13.599 7.832 ( -8.303 -0.000 -5.300) 9.851 7.843 ( -4.529 -0.000 1.516) 4.776 8.081 ( 7.220 0.000 -14.364) 16.076 8.211 ( 10.975 0.000 -6.817) 12.920 8.597 ( -1.695 -0.000 2.999) 3.445 8.757 ( -2.435 -0.000 3.677) 4.410 8.801 ( 0.592 0.000 -19.398) 19.407 9.196 ( 5.641 0.000 -2.317) 6.098 9.234 ( 1.338 0.000 -2.457) 2.798 9.399 ( 0.044 0.000 -2.681) 2.681 9.490 ( -6.240 -0.000 6.091) 8.720 10.195 ( 14.514 0.000 -1.201) 14.564 10.260 ( 7.775 0.000 -11.953) 14.260 10.514 ( 2.001 0.000 -6.495) 6.796 10.683 ( 2.849 -0.000 5.321) 6.036 10.756 ( 3.200 -0.000 3.277) 4.581 10.897 ( -5.074 -0.000 -0.090) 5.075 11.020 ( -6.522 -0.000 4.787) 8.090 11.063 ( -11.493 -0.000 -1.176) 11.553 11.291 ( 2.710 -0.000 4.152) 4.959 11.424 ( -1.558 -0.000 2.404) 2.865 11.489 ( -2.210 -0.000 -0.228) 2.222 11.579 ( -4.788 -0.000 0.568) 4.821 11.807 ( 7.145 -0.000 10.479) 12.683 11.969 ( -5.033 -0.000 -0.194) 5.037 12.049 ( -4.740 -0.000 -0.656) 4.785 12.247 ( -7.722 -0.000 3.597) 8.518 12.423 ( 3.746 0.000 -2.221) 4.355 12.455 ( -0.714 -0.000 1.980) 2.105 12.520 ( -2.651 -0.000 0.985) 2.828 12.550 ( -8.026 -0.000 -0.495) 8.042 12.582 ( -1.187 -0.000 2.197) 2.497 12.675 ( 1.176 -0.000 5.334) 5.462 12.754 ( 1.856 0.000 -1.409) 2.330 12.832 ( -5.872 -0.000 0.494) 5.893 13.416 ( 6.177 0.000 -1.273) 6.306 13.555 ( -1.047 0.000 -3.658) 3.805 13.595 ( 12.091 0.000 -7.943) 14.467 ======================= Grid point 236 (40/45) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 2.384 2.445 3.605) 4.965 2.604 ( -0.258 -1.058 -0.383) 1.154 2.655 ( -2.916 -2.171 -1.579) 3.963 5.193 ( -6.655 19.797 11.891) 24.033 5.349 ( 22.424 -21.634 3.829) 31.393 5.582 ( -2.647 9.640 3.867) 10.719 5.644 ( 4.557 3.300 7.761) 9.585 5.805 ( -17.598 -5.891 -7.800) 20.130 6.145 ( -11.985 -17.102 -18.940) 28.193 7.147 ( -3.077 1.647 11.541) 12.057 7.269 ( 1.912 -12.552 7.192) 14.592 7.366 ( -13.889 -5.736 0.729) 15.045 7.618 ( 2.379 6.253 0.755) 6.733 7.705 ( 3.244 0.514 -3.949) 5.136 7.832 ( -1.952 -1.133 0.881) 2.423 8.190 ( 10.713 9.760 -0.746) 14.511 8.361 ( 4.853 6.129 -7.563) 10.877 8.542 ( 5.397 6.912 -4.770) 9.982 8.799 ( -4.895 -4.239 8.225) 10.468 8.872 ( 12.066 8.214 4.827) 15.374 9.192 ( 1.147 -2.155 -13.317) 13.539 9.250 ( 0.910 5.045 -4.901) 7.092 9.352 ( 1.042 3.294 -0.703) 3.526 9.408 ( 1.030 -1.146 -3.076) 3.441 10.344 ( 11.632 5.334 -0.750) 12.819 10.386 ( 2.562 12.601 -2.549) 13.109 10.485 ( 5.886 1.819 -7.268) 9.528 10.732 ( -0.528 -0.011 3.094) 3.138 10.801 ( -2.255 -1.147 0.455) 2.571 10.829 ( -3.800 -1.593 2.117) 4.633 10.905 ( -2.257 -8.285 0.711) 8.616 10.942 ( -7.943 -5.454 0.845) 9.672 11.351 ( 0.034 -0.316 1.693) 1.722 11.378 ( -1.003 -0.303 1.992) 2.251 11.498 ( -3.803 -4.094 -1.737) 5.852 11.594 ( 0.306 -0.326 12.058) 12.066 11.796 ( -7.260 -7.260 -2.172) 10.495 11.953 ( 0.297 2.453 -0.881) 2.623 12.040 ( -2.153 -1.281 5.446) 5.994 12.129 ( -4.529 -7.087 -0.463) 8.423 12.424 ( 1.472 0.989 -2.298) 2.903 12.441 ( -3.460 -3.564 0.039) 4.968 12.474 ( -1.326 -0.668 1.493) 2.106 12.492 ( -0.699 -1.370 -0.396) 1.588 12.609 ( 0.329 -0.294 4.422) 4.444 12.689 ( -3.936 -0.244 -1.313) 4.156 12.748 ( -2.943 -5.159 1.652) 6.165 12.773 ( 1.348 1.360 -0.852) 2.096 13.487 ( 3.619 3.649 -0.399) 5.155 13.538 ( 1.549 1.485 -2.747) 3.486 13.716 ( 8.586 8.576 -4.202) 12.842 ======================= Grid point 316 (41/45) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 6.339 0.000 0.000) 6.339 2.468 ( 5.758 0.000 0.000) 5.758 2.757 ( -5.090 -0.000 -0.000) 5.090 4.543 ( 30.326 0.000 0.000) 30.326 4.837 ( 34.199 0.000 0.000) 34.199 5.723 ( -17.160 -0.000 -0.000) 17.160 6.081 ( -26.010 -0.000 -0.000) 26.010 6.272 ( -19.001 -0.000 -0.000) 19.001 6.429 ( -23.887 -0.000 -0.000) 23.887 6.786 ( 23.949 0.000 0.000) 23.949 7.118 ( -0.402 -0.000 -0.000) 0.402 7.211 ( 24.434 0.000 0.000) 24.434 7.401 ( -13.350 -0.000 -0.000) 13.350 7.826 ( -3.636 -0.000 -0.000) 3.636 7.925 ( -4.911 -0.000 -0.000) 4.911 8.303 ( 12.767 0.000 0.000) 12.767 8.397 ( 4.523 0.000 0.000) 4.523 8.561 ( -3.348 -0.000 -0.000) 3.348 8.579 ( -5.592 -0.000 -0.000) 5.592 9.070 ( 13.191 0.000 0.000) 13.191 9.249 ( -3.792 -0.000 -0.000) 3.792 9.292 ( 7.876 0.000 0.000) 7.876 9.440 ( 1.136 0.000 0.000) 1.136 9.507 ( -9.265 -0.000 -0.000) 9.265 10.207 ( 15.333 0.000 0.000) 15.333 10.473 ( 8.136 0.000 0.000) 8.136 10.570 ( 3.176 0.000 0.000) 3.176 10.625 ( 1.874 0.000 0.000) 1.874 10.710 ( 2.107 0.000 0.000) 2.107 10.914 ( -4.876 -0.000 -0.000) 4.876 10.960 ( -11.122 -0.000 -0.000) 11.122 11.068 ( -13.516 -0.000 -0.000) 13.516 11.171 ( 6.151 0.000 0.000) 6.151 11.395 ( 2.212 0.000 0.000) 2.212 11.500 ( -2.868 -0.000 -0.000) 2.868 11.575 ( 0.827 0.000 0.000) 0.827 11.579 ( -5.550 -0.000 -0.000) 5.550 11.965 ( -1.546 -0.000 -0.000) 1.546 12.065 ( -5.168 -0.000 -0.000) 5.168 12.184 ( -7.863 -0.000 -0.000) 7.863 12.437 ( -1.213 -0.000 -0.000) 1.213 12.479 ( 4.033 0.000 0.000) 4.033 12.500 ( 2.874 0.000 0.000) 2.874 12.542 ( -2.883 -0.000 -0.000) 2.883 12.564 ( -9.251 -0.000 -0.000) 9.251 12.578 ( -4.526 -0.000 -0.000) 4.526 12.778 ( 2.076 0.000 0.000) 2.076 12.826 ( -6.309 -0.000 -0.000) 6.309 13.434 ( 7.185 0.000 0.000) 7.185 13.620 ( -1.658 -0.000 -0.000) 1.658 13.713 ( 13.147 0.000 0.000) 13.147 ======================= Grid point 325 (42/45) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 3.527 1.346 0.000) 3.775 2.561 ( 3.433 -3.345 0.000) 4.793 2.672 ( -5.447 1.007 -0.000) 5.540 5.044 ( 23.904 -14.127 0.000) 27.766 5.289 ( 16.789 3.640 0.000) 17.179 5.466 ( -2.223 2.312 -0.000) 3.207 5.763 ( -21.192 -5.468 -0.000) 21.886 5.954 ( -17.952 20.236 -0.000) 27.051 6.101 ( -12.973 -9.296 -0.000) 15.960 7.033 ( 3.057 -10.172 0.000) 10.621 7.075 ( -4.206 -0.152 -0.000) 4.208 7.265 ( -12.841 -5.801 -0.000) 14.091 7.597 ( 17.293 -3.282 0.000) 17.602 7.778 ( -1.327 3.334 -0.000) 3.588 7.850 ( -2.979 1.743 -0.000) 3.452 8.337 ( 5.627 9.809 -0.000) 11.308 8.492 ( 4.570 2.890 0.000) 5.407 8.608 ( 15.424 -2.747 0.000) 15.667 8.613 ( -4.091 -7.308 0.000) 8.375 9.078 ( 1.000 17.611 -0.000) 17.640 9.255 ( 11.150 0.164 0.000) 11.151 9.377 ( -6.335 -0.251 -0.000) 6.340 9.392 ( 5.107 -0.414 0.000) 5.124 9.424 ( -0.263 5.261 -0.000) 5.268 10.405 ( 13.917 2.521 0.000) 14.143 10.555 ( 5.600 1.246 0.000) 5.737 10.575 ( 1.562 9.261 -0.000) 9.392 10.664 ( 2.929 -5.196 0.000) 5.965 10.756 ( -0.060 -3.345 0.000) 3.346 10.808 ( -7.803 0.211 -0.000) 7.806 10.837 ( -5.818 -0.755 -0.000) 5.867 10.882 ( -11.884 -1.972 -0.000) 12.046 11.288 ( 3.863 -3.654 0.000) 5.317 11.437 ( 1.796 -1.269 0.000) 2.199 11.439 ( -0.774 2.234 -0.000) 2.364 11.485 ( -6.933 -0.244 -0.000) 6.937 11.670 ( -3.063 -10.366 0.000) 10.809 11.956 ( -0.341 -1.358 0.000) 1.400 12.039 ( -3.973 -5.096 0.000) 6.462 12.043 ( -7.032 3.944 -0.000) 8.063 12.405 ( -6.424 -0.574 -0.000) 6.449 12.439 ( 0.675 -0.868 0.000) 1.100 12.470 ( -0.571 2.403 -0.000) 2.470 12.527 ( 2.152 1.382 0.000) 2.558 12.538 ( -2.424 -1.545 -0.000) 2.875 12.628 ( -0.397 -7.556 0.000) 7.567 12.721 ( -6.867 1.124 -0.000) 6.958 12.798 ( 1.593 0.910 0.000) 1.835 13.520 ( 5.378 1.014 0.000) 5.473 13.591 ( -0.066 2.228 -0.000) 2.229 13.843 ( 9.289 4.602 0.000) 10.366 ======================= Grid point 326 (43/45) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 3.454 0.000 -1.299) 3.690 2.564 ( 3.418 -0.000 3.542) 4.923 2.669 ( -5.352 -0.000 -1.255) 5.497 4.988 ( 23.695 0.000 6.469) 24.562 5.372 ( 26.713 0.000 10.703) 28.778 5.582 ( -11.357 -0.000 9.218) 14.627 5.610 ( -20.670 -0.000 -14.537) 25.270 5.902 ( -13.756 0.000 -15.640) 20.828 6.166 ( -18.615 -0.000 6.536) 19.729 6.980 ( 3.059 -0.000 4.802) 5.693 7.171 ( -5.327 -0.000 11.392) 12.576 7.225 ( -12.598 -0.000 0.500) 12.608 7.586 ( 18.235 0.000 1.986) 18.342 7.807 ( 0.306 -0.000 0.649) 0.718 7.825 ( -4.043 0.000 -5.184) 6.575 8.344 ( 4.685 0.000 -9.535) 10.624 8.491 ( 5.590 0.000 -3.494) 6.592 8.597 ( 15.598 0.000 1.844) 15.707 8.609 ( -3.878 -0.000 7.374) 8.331 9.091 ( 1.458 0.000 -15.889) 15.955 9.282 ( 7.158 0.000 2.830) 7.697 9.348 ( 4.067 0.000 -5.265) 6.653 9.375 ( -3.497 -0.000 -0.749) 3.577 9.442 ( 0.657 0.000 -1.954) 2.062 10.417 ( 13.973 0.000 -0.890) 14.001 10.513 ( 5.921 0.000 -8.087) 10.023 10.606 ( 1.066 0.000 -2.828) 3.022 10.658 ( 2.661 -0.000 3.464) 4.369 10.746 ( 1.095 -0.000 1.968) 2.252 10.823 ( -6.238 -0.000 -1.345) 6.381 10.835 ( -8.480 -0.000 4.354) 9.532 10.884 ( -11.640 -0.000 1.398) 11.724 11.287 ( 4.146 0.000 3.644) 5.520 11.417 ( 1.451 0.000 -0.763) 1.639 11.461 ( -2.356 -0.000 -0.342) 2.381 11.491 ( -5.944 -0.000 0.366) 5.955 11.665 ( -2.377 -0.000 10.727) 10.987 11.951 ( 0.141 -0.000 0.254) 0.290 11.996 ( -3.729 -0.000 -0.376) 3.747 12.088 ( -7.651 -0.000 2.303) 7.990 12.407 ( -6.129 -0.000 0.862) 6.189 12.445 ( -1.387 -0.000 1.049) 1.739 12.478 ( -0.719 0.000 -2.693) 2.788 12.523 ( 2.192 0.000 -0.995) 2.407 12.536 ( -1.715 -0.000 1.230) 2.110 12.609 ( 1.074 -0.000 5.947) 6.043 12.730 ( -7.134 -0.000 0.170) 7.136 12.798 ( 1.618 0.000 -0.925) 1.864 13.520 ( 5.379 0.000 -1.028) 5.476 13.591 ( -0.096 0.000 -2.197) 2.199 13.843 ( 9.281 0.000 -4.598) 10.358 ======================= Grid point 335 (44/45) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 0.457 0.457 -0.457) 0.791 2.597 ( -1.041 -1.732 -1.725) 2.657 2.597 ( 0.342 1.034 2.424) 2.657 5.332 ( -3.155 -5.389 -5.781) 8.510 5.332 ( 1.313 3.547 7.623) 8.510 5.416 ( -3.902 -3.902 3.902) 6.758 5.783 ( 1.213 1.213 -1.213) 2.100 5.821 ( -2.238 -5.138 -9.365) 10.914 5.821 ( 3.564 6.465 8.039) 10.914 7.079 ( -4.703 -4.703 4.703) 8.147 7.097 ( -6.755 -7.734 2.843) 10.655 7.097 ( -4.799 -3.821 8.712) 10.655 7.757 ( 1.651 0.636 -5.709) 5.976 7.757 ( 3.680 4.694 0.378) 5.976 7.809 ( 0.135 0.135 -0.135) 0.234 8.417 ( 2.014 0.711 -7.227) 7.536 8.417 ( 4.620 5.924 0.592) 7.536 8.618 ( -5.326 -5.326 5.326) 9.224 8.795 ( 5.535 5.535 -5.535) 9.587 9.183 ( 3.105 0.533 -13.396) 13.761 9.183 ( 8.251 10.823 2.040) 13.761 9.371 ( 3.904 3.904 -3.904) 6.762 9.422 ( 0.759 0.175 -3.096) 3.192 9.422 ( 1.927 2.512 0.409) 3.192 10.561 ( 3.935 3.126 -7.172) 8.758 10.561 ( 5.554 6.363 -2.317) 8.758 10.577 ( 3.129 3.129 -3.129) 5.420 10.723 ( -3.587 -4.645 -0.641) 5.904 10.723 ( -1.473 -0.416 5.702) 5.904 10.749 ( -3.136 -3.136 3.136) 5.432 10.782 ( -2.765 -3.350 0.424) 4.364 10.782 ( -1.594 -1.009 3.935) 4.364 11.376 ( -3.300 -4.714 -2.358) 6.219 11.376 ( -0.471 0.943 6.129) 6.219 11.383 ( 2.308 2.308 -2.308) 3.997 11.577 ( -6.136 -7.925 -1.023) 10.075 11.577 ( -2.556 -0.766 9.715) 10.075 11.971 ( -0.323 -0.323 0.323) 0.560 11.991 ( -2.896 -3.438 0.725) 4.553 11.991 ( -1.810 -1.268 3.981) 4.553 12.347 ( -2.349 -2.349 2.349) 4.068 12.464 ( 1.204 1.204 -1.204) 2.086 12.471 ( -0.128 -0.475 -1.259) 1.351 12.471 ( 0.565 0.912 0.822) 1.351 12.619 ( -2.202 -2.955 -0.809) 3.773 12.619 ( -0.697 0.056 3.708) 3.773 12.631 ( -2.841 -2.841 2.841) 4.921 12.810 ( 0.918 0.918 -0.918) 1.590 13.575 ( 1.193 0.758 -2.934) 3.256 13.575 ( 2.063 2.498 -0.323) 3.256 13.911 ( 4.765 4.765 -4.765) 8.253 ======================= Grid point 424 (45/45) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.24e-05 8.24e-05 8.24e-05 8.24e-05 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 1.918 0.000 0.000) 1.918 2.577 ( 1.853 0.000 0.000) 1.853 2.615 ( -3.342 -0.000 -0.000) 3.342 5.216 ( 13.455 0.000 0.000) 13.455 5.363 ( -6.831 -0.000 -0.000) 6.831 5.404 ( -11.149 -0.000 -0.000) 11.149 5.697 ( 16.918 0.000 0.000) 16.918 5.889 ( -6.994 -0.000 -0.000) 6.994 5.907 ( -9.791 -0.000 -0.000) 9.791 6.961 ( 0.306 0.000 0.000) 0.306 7.001 ( -4.897 -0.000 -0.000) 4.897 7.047 ( -10.459 -0.000 -0.000) 10.459 7.765 ( 8.055 0.000 0.000) 8.055 7.813 ( 1.012 0.000 0.000) 1.012 7.831 ( -1.346 -0.000 -0.000) 1.346 8.477 ( 1.230 0.000 0.000) 1.230 8.492 ( -0.975 -0.000 -0.000) 0.975 8.495 ( -1.195 -0.000 -0.000) 1.195 8.860 ( 11.718 0.000 0.000) 11.718 9.240 ( 6.901 0.000 0.000) 6.901 9.337 ( -2.727 -0.000 -0.000) 2.727 9.406 ( 7.935 0.000 0.000) 7.935 9.447 ( 2.731 0.000 0.000) 2.731 9.464 ( 0.381 0.000 0.000) 0.381 10.605 ( 10.128 0.000 0.000) 10.128 10.625 ( 1.520 0.000 0.000) 1.520 10.629 ( 0.004 0.000 0.000) 0.004 10.650 ( -1.054 -0.000 -0.000) 1.054 10.705 ( -4.235 -0.000 -0.000) 4.235 10.720 ( -6.838 -0.000 -0.000) 6.838 10.747 ( 1.319 0.000 0.000) 1.319 10.779 ( -2.619 -0.000 -0.000) 2.619 11.307 ( 2.709 0.000 0.000) 2.709 11.380 ( -6.511 -0.000 -0.000) 6.511 11.454 ( 1.171 0.000 0.000) 1.171 11.462 ( -0.049 -0.000 -0.000) 0.049 11.512 ( -5.422 -0.000 -0.000) 5.422 11.942 ( -0.244 -0.000 -0.000) 0.244 11.955 ( -2.089 -0.000 -0.000) 2.089 11.977 ( -4.925 -0.000 -0.000) 4.925 12.314 ( -3.719 -0.000 -0.000) 3.719 12.457 ( 2.643 0.000 0.000) 2.643 12.499 ( -1.211 -0.000 -0.000) 1.211 12.502 ( -1.508 -0.000 -0.000) 1.508 12.561 ( 1.500 0.000 0.000) 1.500 12.563 ( 1.226 0.000 0.000) 1.226 12.631 ( -6.279 -0.000 -0.000) 6.279 12.823 ( 0.891 0.000 0.000) 0.891 13.589 ( 3.032 0.000 0.000) 3.032 13.609 ( 0.249 0.000 0.000) 0.249 13.981 ( 4.937 0.000 0.000) 4.937 =================== 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 3/37179 10.0 21276.064 21276.064 21276.064 -0.000 0.000 0.000 3/37179 20.0 6955.784 6955.784 6955.784 -0.000 0.000 0.000 3/37179 30.0 1943.406 1943.406 1943.406 -0.000 0.000 0.000 3/37179 40.0 799.801 799.801 799.801 -0.000 0.000 0.000 3/37179 50.0 408.859 408.859 408.859 -0.000 0.000 0.000 3/37179 60.0 240.983 240.983 240.983 -0.000 0.000 0.000 3/37179 70.0 158.512 158.512 158.512 -0.000 0.000 0.000 3/37179 80.0 113.823 113.823 113.823 -0.000 0.000 0.000 3/37179 90.0 87.499 87.499 87.499 -0.000 0.000 0.000 3/37179 100.0 70.811 70.811 70.811 -0.000 0.000 0.000 3/37179 110.0 59.539 59.539 59.539 -0.000 0.000 0.000 3/37179 120.0 51.506 51.506 51.506 -0.000 0.000 0.000 3/37179 130.0 45.520 45.520 45.520 -0.000 -0.000 0.000 3/37179 140.0 40.892 40.892 40.892 -0.000 -0.000 0.000 3/37179 150.0 37.205 37.205 37.205 -0.000 -0.000 0.000 3/37179 160.0 34.192 34.192 34.192 -0.000 -0.000 0.000 3/37179 170.0 31.680 31.680 31.680 -0.000 -0.000 0.000 3/37179 180.0 29.547 29.547 29.547 -0.000 -0.000 0.000 3/37179 190.0 27.711 27.711 27.711 -0.000 -0.000 0.000 3/37179 200.0 26.110 26.110 26.110 -0.000 -0.000 0.000 3/37179 210.0 24.700 24.700 24.700 -0.000 -0.000 0.000 3/37179 220.0 23.446 23.446 23.446 -0.000 -0.000 0.000 3/37179 230.0 22.323 22.323 22.323 -0.000 -0.000 0.000 3/37179 240.0 21.310 21.310 21.310 -0.000 -0.000 0.000 3/37179 250.0 20.390 20.390 20.390 -0.000 -0.000 0.000 3/37179 260.0 19.552 19.552 19.552 -0.000 -0.000 0.000 3/37179 270.0 18.783 18.783 18.783 -0.000 -0.000 0.000 3/37179 280.0 18.075 18.075 18.075 -0.000 -0.000 0.000 3/37179 290.0 17.421 17.421 17.421 -0.000 -0.000 0.000 3/37179 300.0 16.815 16.815 16.815 -0.000 -0.000 0.000 3/37179 310.0 16.251 16.251 16.251 -0.000 -0.000 0.000 3/37179 320.0 15.725 15.725 15.725 -0.000 -0.000 0.000 3/37179 330.0 15.234 15.234 15.234 -0.000 -0.000 0.000 3/37179 340.0 14.773 14.773 14.773 -0.000 -0.000 0.000 3/37179 350.0 14.340 14.340 14.340 -0.000 -0.000 0.000 3/37179 360.0 13.932 13.932 13.932 -0.000 -0.000 0.000 3/37179 370.0 13.547 13.547 13.547 -0.000 -0.000 0.000 3/37179 380.0 13.184 13.184 13.184 -0.000 -0.000 0.000 3/37179 390.0 12.840 12.840 12.840 -0.000 -0.000 0.000 3/37179 400.0 12.513 12.513 12.513 -0.000 -0.000 0.000 3/37179 410.0 12.204 12.204 12.204 -0.000 -0.000 0.000 3/37179 420.0 11.909 11.909 11.909 -0.000 -0.000 0.000 3/37179 430.0 11.629 11.629 11.629 -0.000 -0.000 0.000 3/37179 440.0 11.362 11.362 11.362 -0.000 -0.000 0.000 3/37179 450.0 11.107 11.107 11.107 -0.000 -0.000 0.000 3/37179 460.0 10.863 10.863 10.863 -0.000 -0.000 0.000 3/37179 470.0 10.630 10.630 10.630 -0.000 -0.000 0.000 3/37179 480.0 10.407 10.407 10.407 -0.000 -0.000 0.000 3/37179 490.0 10.193 10.193 10.193 -0.000 -0.000 0.000 3/37179 500.0 9.988 9.988 9.988 -0.000 -0.000 0.000 3/37179 510.0 9.791 9.791 9.791 -0.000 -0.000 0.000 3/37179 520.0 9.601 9.601 9.601 -0.000 -0.000 0.000 3/37179 530.0 9.419 9.419 9.419 -0.000 -0.000 0.000 3/37179 540.0 9.244 9.244 9.244 -0.000 -0.000 0.000 3/37179 550.0 9.075 9.075 9.075 -0.000 -0.000 0.000 3/37179 560.0 8.913 8.913 8.913 -0.000 -0.000 0.000 3/37179 570.0 8.756 8.756 8.756 -0.000 -0.000 0.000 3/37179 580.0 8.605 8.605 8.605 -0.000 -0.000 0.000 3/37179 590.0 8.458 8.458 8.458 -0.000 -0.000 0.000 3/37179 600.0 8.317 8.317 8.317 -0.000 -0.000 0.000 3/37179 610.0 8.181 8.181 8.181 -0.000 -0.000 0.000 3/37179 620.0 8.049 8.049 8.049 -0.000 -0.000 0.000 3/37179 630.0 7.921 7.921 7.921 -0.000 -0.000 0.000 3/37179 640.0 7.797 7.797 7.797 -0.000 -0.000 0.000 3/37179 650.0 7.677 7.677 7.677 -0.000 -0.000 0.000 3/37179 660.0 7.560 7.560 7.560 -0.000 -0.000 0.000 3/37179 670.0 7.448 7.448 7.448 -0.000 -0.000 0.000 3/37179 680.0 7.338 7.338 7.338 -0.000 -0.000 0.000 3/37179 690.0 7.232 7.232 7.232 -0.000 -0.000 0.000 3/37179 700.0 7.128 7.128 7.128 -0.000 -0.000 0.000 3/37179 710.0 7.028 7.028 7.028 -0.000 -0.000 0.000 3/37179 720.0 6.931 6.931 6.931 -0.000 -0.000 0.000 3/37179 730.0 6.836 6.836 6.836 -0.000 -0.000 0.000 3/37179 740.0 6.743 6.743 6.743 -0.000 -0.000 0.000 3/37179 750.0 6.654 6.654 6.654 -0.000 -0.000 0.000 3/37179 760.0 6.566 6.566 6.566 -0.000 -0.000 0.000 3/37179 770.0 6.481 6.481 6.481 -0.000 -0.000 0.000 3/37179 780.0 6.398 6.398 6.398 -0.000 -0.000 0.000 3/37179 790.0 6.317 6.317 6.317 -0.000 -0.000 0.000 3/37179 800.0 6.238 6.238 6.238 -0.000 -0.000 0.000 3/37179 810.0 6.161 6.161 6.161 -0.000 -0.000 0.000 3/37179 820.0 6.086 6.086 6.086 -0.000 -0.000 0.000 3/37179 830.0 6.013 6.013 6.013 -0.000 -0.000 0.000 3/37179 840.0 5.942 5.942 5.942 -0.000 -0.000 0.000 3/37179 850.0 5.872 5.872 5.872 -0.000 -0.000 0.000 3/37179 860.0 5.804 5.804 5.804 -0.000 -0.000 0.000 3/37179 870.0 5.737 5.737 5.737 -0.000 -0.000 0.000 3/37179 880.0 5.672 5.672 5.672 -0.000 -0.000 0.000 3/37179 890.0 5.609 5.609 5.609 -0.000 -0.000 0.000 3/37179 900.0 5.547 5.547 5.547 -0.000 -0.000 0.000 3/37179 910.0 5.486 5.486 5.486 -0.000 -0.000 0.000 3/37179 920.0 5.426 5.426 5.426 -0.000 -0.000 0.000 3/37179 930.0 5.368 5.368 5.368 -0.000 -0.000 0.000 3/37179 940.0 5.311 5.311 5.311 -0.000 -0.000 0.000 3/37179 950.0 5.256 5.256 5.256 -0.000 -0.000 0.000 3/37179 960.0 5.201 5.201 5.201 -0.000 -0.000 0.000 3/37179 970.0 5.148 5.148 5.148 -0.000 -0.000 0.000 3/37179 980.0 5.095 5.095 5.095 -0.000 -0.000 0.000 3/37179 990.0 5.044 5.044 5.044 -0.000 -0.000 0.000 3/37179 1000.0 4.994 4.994 4.994 -0.000 -0.000 0.000 3/37179 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:25:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|