----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:17:04]------------------------- 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: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.213492110000000 4.213492110000000 4.213492110000000 b 4.213492110000000 -4.213492110000000 4.213492110000000 c 4.213492110000000 4.213492110000000 -4.213492110000000 Atomic positions (fractional): *1 P 0.00000000000000 0.00000000000000 0.30513669473660 30.974 2 P 0.69486330526340 0.69486330526340 0.69486330526340 30.974 3 P 0.30513669473660 0.00000000000000 0.00000000000000 30.974 4 P 0.00000000000000 0.30513669473660 0.00000000000000 30.974 *5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *6 F 1.00000000000000 0.47727374509215 0.19916622669834 18.998 7 F 0.80083377330166 0.80083377330166 0.27810751839381 18.998 8 F 0.52272625490785 0.72189248160619 0.52272625490785 18.998 9 F 0.19916622669834 0.47727374509215 0.00000000000000 18.998 10 F 0.47727374509215 0.19916622669834 0.00000000000000 18.998 11 F 0.00000000000000 0.19916622669834 0.47727374509215 18.998 12 F 0.52272625490785 0.52272625490785 0.72189248160619 18.998 13 F 0.27810751839381 0.80083377330166 0.80083377330166 18.998 14 F 0.72189248160619 0.52272625490785 0.52272625490785 18.998 15 F 0.80083377330166 0.27810751839381 0.80083377330166 18.998 16 F 0.19916622669834 0.00000000000000 0.47727374509215 18.998 17 F 0.47727374509215 1.00000000000000 0.19916622669834 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.426984220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426984220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426984220000000 Atomic positions (fractional): *1 P 0.15256834736830 0.15256834736830 0.84743165263170 30.974 > 1 2 P 0.34743165263170 0.34743165263170 0.34743165263170 30.974 > 2 3 P 0.34743165263170 0.65256834736830 0.65256834736830 30.974 > 3 4 P 0.65256834736830 0.34743165263170 0.65256834736830 30.974 > 4 5 P 0.65256834736830 0.65256834736830 0.34743165263170 30.974 > 1 6 P 0.84743165263170 0.84743165263170 0.84743165263170 30.974 > 2 7 P 0.84743165263170 0.15256834736830 0.15256834736830 30.974 > 3 8 P 0.15256834736830 0.84743165263170 0.15256834736830 30.974 > 4 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 5 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 5 *11 F 0.83821998589524 0.36094624080309 0.63905375919690 18.998 > 6 12 F 0.13905375919690 0.13905375919691 0.66178001410476 18.998 > 7 13 F 0.86094624080310 0.66178001410476 0.86094624080310 18.998 > 8 14 F 0.13905375919690 0.86094624080310 0.33821998589524 18.998 > 9 15 F 0.86094624080310 0.13905375919691 0.33821998589524 18.998 > 10 16 F 0.33821998589524 0.13905375919691 0.86094624080310 18.998 > 11 17 F 0.36094624080310 0.36094624080309 0.16178001410476 18.998 > 12 18 F 0.66178001410476 0.13905375919691 0.13905375919690 18.998 > 13 19 F 0.66178001410476 0.86094624080310 0.86094624080310 18.998 > 14 20 F 0.13905375919691 0.66178001410476 0.13905375919690 18.998 > 15 21 F 0.13905375919691 0.33821998589524 0.86094624080310 18.998 > 16 22 F 0.36094624080309 0.83821998589524 0.63905375919690 18.998 > 17 23 F 0.33821998589524 0.86094624080310 0.13905375919690 18.998 > 6 24 F 0.63905375919690 0.63905375919690 0.16178001410476 18.998 > 7 25 F 0.36094624080310 0.16178001410476 0.36094624080310 18.998 > 8 26 F 0.63905375919690 0.36094624080310 0.83821998589524 18.998 > 9 27 F 0.36094624080310 0.63905375919690 0.83821998589524 18.998 > 10 28 F 0.83821998589524 0.63905375919690 0.36094624080310 18.998 > 11 29 F 0.86094624080310 0.86094624080310 0.66178001410476 18.998 > 12 30 F 0.16178001410476 0.63905375919690 0.63905375919690 18.998 > 13 31 F 0.16178001410476 0.36094624080310 0.36094624080310 18.998 > 14 32 F 0.63905375919690 0.16178001410476 0.63905375919690 18.998 > 15 33 F 0.63905375919690 0.83821998589524 0.36094624080310 18.998 > 16 34 F 0.86094624080310 0.33821998589524 0.13905375919690 18.998 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.426984220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426984220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426984220000000 Atomic positions (fractional): *1 P 0.15256834736830 0.15256834736830 0.84743165263170 30.974 > 1 2 P 0.34743165263170 0.34743165263170 0.34743165263170 30.974 > 2 3 P 0.34743165263170 0.65256834736830 0.65256834736830 30.974 > 3 4 P 0.65256834736830 0.34743165263170 0.65256834736830 30.974 > 4 5 P 0.65256834736830 0.65256834736830 0.34743165263170 30.974 > 1 6 P 0.84743165263170 0.84743165263170 0.84743165263170 30.974 > 2 7 P 0.84743165263170 0.15256834736830 0.15256834736830 30.974 > 3 8 P 0.15256834736830 0.84743165263170 0.15256834736830 30.974 > 4 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 5 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 5 *11 F 0.83821998589524 0.36094624080309 0.63905375919690 18.998 > 6 12 F 0.13905375919690 0.13905375919691 0.66178001410476 18.998 > 7 13 F 0.86094624080310 0.66178001410476 0.86094624080310 18.998 > 8 14 F 0.13905375919690 0.86094624080310 0.33821998589524 18.998 > 9 15 F 0.86094624080310 0.13905375919691 0.33821998589524 18.998 > 10 16 F 0.33821998589524 0.13905375919691 0.86094624080310 18.998 > 11 17 F 0.36094624080310 0.36094624080309 0.16178001410476 18.998 > 12 18 F 0.66178001410476 0.13905375919691 0.13905375919690 18.998 > 13 19 F 0.66178001410476 0.86094624080310 0.86094624080310 18.998 > 14 20 F 0.13905375919691 0.66178001410476 0.13905375919690 18.998 > 15 21 F 0.13905375919691 0.33821998589524 0.86094624080310 18.998 > 16 22 F 0.36094624080309 0.83821998589524 0.63905375919690 18.998 > 17 23 F 0.33821998589524 0.86094624080310 0.13905375919690 18.998 > 6 24 F 0.63905375919690 0.63905375919690 0.16178001410476 18.998 > 7 25 F 0.36094624080310 0.16178001410476 0.36094624080310 18.998 > 8 26 F 0.63905375919690 0.36094624080310 0.83821998589524 18.998 > 9 27 F 0.36094624080310 0.63905375919690 0.83821998589524 18.998 > 10 28 F 0.83821998589524 0.63905375919690 0.36094624080310 18.998 > 11 29 F 0.86094624080310 0.86094624080310 0.66178001410476 18.998 > 12 30 F 0.16178001410476 0.63905375919690 0.63905375919690 18.998 > 13 31 F 0.16178001410476 0.36094624080310 0.36094624080310 18.998 > 14 32 F 0.63905375919690 0.16178001410476 0.63905375919690 18.998 > 15 33 F 0.63905375919690 0.83821998589524 0.36094624080310 18.998 > 16 34 F 0.86094624080310 0.33821998589524 0.13905375919690 18.998 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2116125 0.0000000 0.0000000 0.0000000 2.2116125 0.0000000 0.0000000 0.0000000 2.2116125 -------------------------- Born effective charges -------------------------- 1 P 2.9318397 0.7681674 -0.7681674 0.7681674 2.9318397 -0.7681674 -0.7681674 -0.7681674 2.9318397 2 P 2.9318397 0.7681674 0.7681674 0.7681674 2.9318397 0.7681674 0.7681674 0.7681674 2.9318397 3 P 2.9318397 -0.7681674 -0.7681674 -0.7681674 2.9318397 0.7681674 -0.7681674 0.7681674 2.9318397 4 P 2.9318397 -0.7681674 0.7681674 -0.7681674 2.9318397 -0.7681674 0.7681674 -0.7681674 2.9318397 5 Pt -1.7166463 -0.0000000 0.0000000 0.0000000 -1.7166463 0.0000000 0.0000000 0.0000000 -1.7166463 6 F -1.5272998 0.1964717 -0.1964717 0.3616557 -0.4876892 0.1743524 -0.3616557 0.1743524 -0.4876892 7 F -0.4876892 -0.1743524 0.3616557 -0.1743524 -0.4876892 0.3616557 0.1964717 0.1964717 -1.5272998 8 F -0.4876892 -0.3616557 -0.1743524 -0.1964717 -1.5272998 -0.1964717 -0.1743524 -0.3616557 -0.4876892 9 F -0.4876892 0.1743524 -0.3616557 0.1743524 -0.4876892 0.3616557 -0.1964717 0.1964717 -1.5272998 10 F -0.4876892 0.1743524 0.3616557 0.1743524 -0.4876892 -0.3616557 0.1964717 -0.1964717 -1.5272998 11 F -1.5272998 -0.1964717 0.1964717 -0.3616557 -0.4876892 0.1743524 0.3616557 0.1743524 -0.4876892 12 F -0.4876892 -0.1743524 -0.3616557 -0.1743524 -0.4876892 -0.3616557 -0.1964717 -0.1964717 -1.5272998 13 F -1.5272998 0.1964717 0.1964717 0.3616557 -0.4876892 -0.1743524 0.3616557 -0.1743524 -0.4876892 14 F -1.5272998 -0.1964717 -0.1964717 -0.3616557 -0.4876892 -0.1743524 -0.3616557 -0.1743524 -0.4876892 15 F -0.4876892 0.3616557 -0.1743524 0.1964717 -1.5272998 0.1964717 -0.1743524 0.3616557 -0.4876892 16 F -0.4876892 -0.3616557 0.1743524 -0.1964717 -1.5272998 0.1964717 0.1743524 0.3616557 -0.4876892 17 F -0.4876892 0.3616557 0.1743524 0.1964717 -1.5272998 -0.1964717 0.1743524 -0.3616557 -0.4876892 ---------------------------------------------------------------------------- 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: 136 Number of blocks in projector: 136 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: 80 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (136, 128), data: False |-- (56, 52), data: True |-- (80, 76), 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): 0.022 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 136 Number of blocks in projector: 136 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: 80 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (136, 128), data: False |-- (56, 52), data: True |-- (80, 76), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:17:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:17:06]------------------------- 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: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.213492110000000 4.213492110000000 4.213492110000000 b 4.213492110000000 -4.213492110000000 4.213492110000000 c 4.213492110000000 4.213492110000000 -4.213492110000000 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.30513669473660 30.974 2 P 0.69486330526340 0.69486330526340 0.69486330526340 30.974 3 P 0.30513669473660 0.00000000000000 0.00000000000000 30.974 4 P 0.00000000000000 0.30513669473660 0.00000000000000 30.974 5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 6 F 1.00000000000000 0.47727374509215 0.19916622669834 18.998 7 F 0.80083377330166 0.80083377330166 0.27810751839381 18.998 8 F 0.52272625490785 0.72189248160619 0.52272625490785 18.998 9 F 0.19916622669834 0.47727374509215 0.00000000000000 18.998 10 F 0.47727374509215 0.19916622669834 0.00000000000000 18.998 11 F 0.00000000000000 0.19916622669834 0.47727374509215 18.998 12 F 0.52272625490785 0.52272625490785 0.72189248160619 18.998 13 F 0.27810751839381 0.80083377330166 0.80083377330166 18.998 14 F 0.72189248160619 0.52272625490785 0.52272625490785 18.998 15 F 0.80083377330166 0.27810751839381 0.80083377330166 18.998 16 F 0.19916622669834 0.00000000000000 0.47727374509215 18.998 17 F 0.47727374509215 1.00000000000000 0.19916622669834 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.426984220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426984220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426984220000000 Atomic positions (fractional): 1 P 0.15256834736830 0.15256834736830 0.84743165263170 30.974 > 1 2 P 0.34743165263170 0.34743165263170 0.34743165263170 30.974 > 2 3 P 0.34743165263170 0.65256834736830 0.65256834736830 30.974 > 3 4 P 0.65256834736830 0.34743165263170 0.65256834736830 30.974 > 4 5 P 0.65256834736830 0.65256834736830 0.34743165263170 30.974 > 1 6 P 0.84743165263170 0.84743165263170 0.84743165263170 30.974 > 2 7 P 0.84743165263170 0.15256834736830 0.15256834736830 30.974 > 3 8 P 0.15256834736830 0.84743165263170 0.15256834736830 30.974 > 4 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 9 11 F 0.83821998589524 0.36094624080309 0.63905375919690 18.998 > 11 12 F 0.13905375919690 0.13905375919691 0.66178001410476 18.998 > 12 13 F 0.86094624080310 0.66178001410476 0.86094624080310 18.998 > 13 14 F 0.13905375919690 0.86094624080310 0.33821998589524 18.998 > 14 15 F 0.86094624080310 0.13905375919691 0.33821998589524 18.998 > 15 16 F 0.33821998589524 0.13905375919691 0.86094624080310 18.998 > 16 17 F 0.36094624080310 0.36094624080309 0.16178001410476 18.998 > 17 18 F 0.66178001410476 0.13905375919691 0.13905375919690 18.998 > 18 19 F 0.66178001410476 0.86094624080310 0.86094624080310 18.998 > 19 20 F 0.13905375919691 0.66178001410476 0.13905375919690 18.998 > 20 21 F 0.13905375919691 0.33821998589524 0.86094624080310 18.998 > 21 22 F 0.36094624080309 0.83821998589524 0.63905375919690 18.998 > 22 23 F 0.33821998589524 0.86094624080310 0.13905375919690 18.998 > 11 24 F 0.63905375919690 0.63905375919690 0.16178001410476 18.998 > 12 25 F 0.36094624080310 0.16178001410476 0.36094624080310 18.998 > 13 26 F 0.63905375919690 0.36094624080310 0.83821998589524 18.998 > 14 27 F 0.36094624080310 0.63905375919690 0.83821998589524 18.998 > 15 28 F 0.83821998589524 0.63905375919690 0.36094624080310 18.998 > 16 29 F 0.86094624080310 0.86094624080310 0.66178001410476 18.998 > 17 30 F 0.16178001410476 0.63905375919690 0.63905375919690 18.998 > 18 31 F 0.16178001410476 0.36094624080310 0.36094624080310 18.998 > 19 32 F 0.63905375919690 0.16178001410476 0.63905375919690 18.998 > 20 33 F 0.63905375919690 0.83821998589524 0.36094624080310 18.998 > 21 34 F 0.86094624080310 0.33821998589524 0.13905375919690 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2116125 0.0000000 0.0000000 0.0000000 2.2116125 0.0000000 0.0000000 0.0000000 2.2116125 -------------------------- Born effective charges -------------------------- 1 P 2.9318397 0.7681674 -0.7681674 0.7681674 2.9318397 -0.7681674 -0.7681674 -0.7681674 2.9318397 2 P 2.9318397 0.7681674 0.7681674 0.7681674 2.9318397 0.7681674 0.7681674 0.7681674 2.9318397 3 P 2.9318397 -0.7681674 -0.7681674 -0.7681674 2.9318397 0.7681674 -0.7681674 0.7681674 2.9318397 4 P 2.9318397 -0.7681674 0.7681674 -0.7681674 2.9318397 -0.7681674 0.7681674 -0.7681674 2.9318397 5 Pt -1.7166463 -0.0000000 0.0000000 0.0000000 -1.7166463 0.0000000 0.0000000 0.0000000 -1.7166463 6 F -1.5272998 0.1964717 -0.1964717 0.3616557 -0.4876892 0.1743524 -0.3616557 0.1743524 -0.4876892 7 F -0.4876892 -0.1743524 0.3616557 -0.1743524 -0.4876892 0.3616557 0.1964717 0.1964717 -1.5272998 8 F -0.4876892 -0.3616557 -0.1743524 -0.1964717 -1.5272998 -0.1964717 -0.1743524 -0.3616557 -0.4876892 9 F -0.4876892 0.1743524 -0.3616557 0.1743524 -0.4876892 0.3616557 -0.1964717 0.1964717 -1.5272998 10 F -0.4876892 0.1743524 0.3616557 0.1743524 -0.4876892 -0.3616557 0.1964717 -0.1964717 -1.5272998 11 F -1.5272998 -0.1964717 0.1964717 -0.3616557 -0.4876892 0.1743524 0.3616557 0.1743524 -0.4876892 12 F -0.4876892 -0.1743524 -0.3616557 -0.1743524 -0.4876892 -0.3616557 -0.1964717 -0.1964717 -1.5272998 13 F -1.5272998 0.1964717 0.1964717 0.3616557 -0.4876892 -0.1743524 0.3616557 -0.1743524 -0.4876892 14 F -1.5272998 -0.1964717 -0.1964717 -0.3616557 -0.4876892 -0.1743524 -0.3616557 -0.1743524 -0.4876892 15 F -0.4876892 0.3616557 -0.1743524 0.1964717 -1.5272998 0.1964717 -0.1743524 0.3616557 -0.4876892 16 F -0.4876892 -0.3616557 0.1743524 -0.1964717 -1.5272998 0.1964717 0.1743524 0.3616557 -0.4876892 17 F -0.4876892 0.3616557 0.1743524 0.1964717 -1.5272998 -0.1964717 0.1743524 -0.3616557 -0.4876892 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 11, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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: -0.00000008 (xxx) -0.00000008 (xxx) -0.00000008 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (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 2026-01-08 12:17:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:17:08]------------------------- 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: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.213492110000000 4.213492110000000 4.213492110000000 b 4.213492110000000 -4.213492110000000 4.213492110000000 c 4.213492110000000 4.213492110000000 -4.213492110000000 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.30513669473660 30.974 2 P 0.69486330526340 0.69486330526340 0.69486330526340 30.974 3 P 0.30513669473660 0.00000000000000 0.00000000000000 30.974 4 P 0.00000000000000 0.30513669473660 0.00000000000000 30.974 5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 6 F 1.00000000000000 0.47727374509215 0.19916622669834 18.998 7 F 0.80083377330166 0.80083377330166 0.27810751839381 18.998 8 F 0.52272625490785 0.72189248160619 0.52272625490785 18.998 9 F 0.19916622669834 0.47727374509215 0.00000000000000 18.998 10 F 0.47727374509215 0.19916622669834 0.00000000000000 18.998 11 F 0.00000000000000 0.19916622669834 0.47727374509215 18.998 12 F 0.52272625490785 0.52272625490785 0.72189248160619 18.998 13 F 0.27810751839381 0.80083377330166 0.80083377330166 18.998 14 F 0.72189248160619 0.52272625490785 0.52272625490785 18.998 15 F 0.80083377330166 0.27810751839381 0.80083377330166 18.998 16 F 0.19916622669834 0.00000000000000 0.47727374509215 18.998 17 F 0.47727374509215 1.00000000000000 0.19916622669834 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.426984220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426984220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426984220000000 Atomic positions (fractional): 1 P 0.15256834736830 0.15256834736830 0.84743165263170 30.974 > 1 2 P 0.34743165263170 0.34743165263170 0.34743165263170 30.974 > 2 3 P 0.34743165263170 0.65256834736830 0.65256834736830 30.974 > 3 4 P 0.65256834736830 0.34743165263170 0.65256834736830 30.974 > 4 5 P 0.65256834736830 0.65256834736830 0.34743165263170 30.974 > 1 6 P 0.84743165263170 0.84743165263170 0.84743165263170 30.974 > 2 7 P 0.84743165263170 0.15256834736830 0.15256834736830 30.974 > 3 8 P 0.15256834736830 0.84743165263170 0.15256834736830 30.974 > 4 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 9 11 F 0.83821998589524 0.36094624080309 0.63905375919690 18.998 > 11 12 F 0.13905375919690 0.13905375919691 0.66178001410476 18.998 > 12 13 F 0.86094624080310 0.66178001410476 0.86094624080310 18.998 > 13 14 F 0.13905375919690 0.86094624080310 0.33821998589524 18.998 > 14 15 F 0.86094624080310 0.13905375919691 0.33821998589524 18.998 > 15 16 F 0.33821998589524 0.13905375919691 0.86094624080310 18.998 > 16 17 F 0.36094624080310 0.36094624080309 0.16178001410476 18.998 > 17 18 F 0.66178001410476 0.13905375919691 0.13905375919690 18.998 > 18 19 F 0.66178001410476 0.86094624080310 0.86094624080310 18.998 > 19 20 F 0.13905375919691 0.66178001410476 0.13905375919690 18.998 > 20 21 F 0.13905375919691 0.33821998589524 0.86094624080310 18.998 > 21 22 F 0.36094624080309 0.83821998589524 0.63905375919690 18.998 > 22 23 F 0.33821998589524 0.86094624080310 0.13905375919690 18.998 > 11 24 F 0.63905375919690 0.63905375919690 0.16178001410476 18.998 > 12 25 F 0.36094624080310 0.16178001410476 0.36094624080310 18.998 > 13 26 F 0.63905375919690 0.36094624080310 0.83821998589524 18.998 > 14 27 F 0.36094624080310 0.63905375919690 0.83821998589524 18.998 > 15 28 F 0.83821998589524 0.63905375919690 0.36094624080310 18.998 > 16 29 F 0.86094624080310 0.86094624080310 0.66178001410476 18.998 > 17 30 F 0.16178001410476 0.63905375919690 0.63905375919690 18.998 > 18 31 F 0.16178001410476 0.36094624080310 0.36094624080310 18.998 > 19 32 F 0.63905375919690 0.16178001410476 0.63905375919690 18.998 > 20 33 F 0.63905375919690 0.83821998589524 0.36094624080310 18.998 > 21 34 F 0.86094624080310 0.33821998589524 0.13905375919690 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2116125 0.0000000 0.0000000 0.0000000 2.2116125 0.0000000 0.0000000 0.0000000 2.2116125 -------------------------- Born effective charges -------------------------- 1 P 2.9318397 0.7681674 -0.7681674 0.7681674 2.9318397 -0.7681674 -0.7681674 -0.7681674 2.9318397 2 P 2.9318397 0.7681674 0.7681674 0.7681674 2.9318397 0.7681674 0.7681674 0.7681674 2.9318397 3 P 2.9318397 -0.7681674 -0.7681674 -0.7681674 2.9318397 0.7681674 -0.7681674 0.7681674 2.9318397 4 P 2.9318397 -0.7681674 0.7681674 -0.7681674 2.9318397 -0.7681674 0.7681674 -0.7681674 2.9318397 5 Pt -1.7166463 -0.0000000 0.0000000 0.0000000 -1.7166463 0.0000000 0.0000000 0.0000000 -1.7166463 6 F -1.5272998 0.1964717 -0.1964717 0.3616557 -0.4876892 0.1743524 -0.3616557 0.1743524 -0.4876892 7 F -0.4876892 -0.1743524 0.3616557 -0.1743524 -0.4876892 0.3616557 0.1964717 0.1964717 -1.5272998 8 F -0.4876892 -0.3616557 -0.1743524 -0.1964717 -1.5272998 -0.1964717 -0.1743524 -0.3616557 -0.4876892 9 F -0.4876892 0.1743524 -0.3616557 0.1743524 -0.4876892 0.3616557 -0.1964717 0.1964717 -1.5272998 10 F -0.4876892 0.1743524 0.3616557 0.1743524 -0.4876892 -0.3616557 0.1964717 -0.1964717 -1.5272998 11 F -1.5272998 -0.1964717 0.1964717 -0.3616557 -0.4876892 0.1743524 0.3616557 0.1743524 -0.4876892 12 F -0.4876892 -0.1743524 -0.3616557 -0.1743524 -0.4876892 -0.3616557 -0.1964717 -0.1964717 -1.5272998 13 F -1.5272998 0.1964717 0.1964717 0.3616557 -0.4876892 -0.1743524 0.3616557 -0.1743524 -0.4876892 14 F -1.5272998 -0.1964717 -0.1964717 -0.3616557 -0.4876892 -0.1743524 -0.3616557 -0.1743524 -0.4876892 15 F -0.4876892 0.3616557 -0.1743524 0.1964717 -1.5272998 0.1964717 -0.1743524 0.3616557 -0.4876892 16 F -0.4876892 -0.3616557 0.1743524 -0.1964717 -1.5272998 0.1964717 0.1743524 0.3616557 -0.4876892 17 F -0.4876892 0.3616557 0.1743524 0.1964717 -1.5272998 -0.1964717 0.1743524 -0.3616557 -0.4876892 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (xxx) -0.00000008 (xxx) -0.00000008 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= 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 3.39e-05 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 Number of triplets: 29 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 0.947 ( 0.000 -0.000 0.000) 0.000 0.947 ( -0.000 0.000 0.000) 0.000 0.947 ( -0.000 0.000 0.000) 0.000 0.972 ( -0.000 0.000 0.000) 0.000 1.517 ( 0.000 -0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 -0.000 0.000) 0.000 1.729 ( 0.000 -0.000 0.000) 0.000 1.865 ( -0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.753 ( -0.000 -0.000 0.000) 0.000 4.753 ( 0.000 -0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( -0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 6.201 ( -0.000 0.000 0.000) 0.000 6.201 ( -0.000 -0.000 0.000) 0.000 6.265 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 10.246 ( 0.000 -0.000 0.000) 0.000 10.246 ( 0.000 -0.000 0.000) 0.000 10.246 ( -0.000 -0.000 0.000) 0.000 10.382 ( -0.000 0.000 0.000) 0.000 10.382 ( 0.000 0.000 0.000) 0.000 10.531 ( -0.000 -0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 -0.000) 0.000 14.318 ( 0.000 0.000 0.000) 0.000 14.318 ( -0.000 0.000 0.000) 0.000 14.318 ( 0.000 0.000 0.000) 0.000 15.152 ( -0.000 -0.000 0.000) 0.000 23.951 ( -0.000 0.000 0.000) 0.000 23.951 ( 0.000 0.000 0.000) 0.000 23.951 ( -0.000 -0.000 0.000) 0.000 25.068 ( -0.000 -0.000 0.000) 0.000 25.068 ( -0.000 0.000 0.000) 0.000 25.182 ( -0.000 0.000 0.000) 0.000 25.182 ( 0.000 0.000 0.000) 0.000 25.182 ( 0.000 0.000 0.000) 0.000 25.432 ( -0.000 -0.000 0.000) 0.000 25.432 ( 0.000 -0.000 0.000) 0.000 25.432 ( 0.000 0.000 0.000) 0.000 27.070 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.057 ( -0.000 2.194 2.194) 3.103 0.452 ( -0.000 13.330 13.330) 18.851 0.452 ( -0.000 14.300 14.300) 20.224 0.882 ( 0.000 -2.353 -2.353) 3.327 0.942 ( 0.000 -0.035 -0.035) 0.049 0.954 ( -0.000 0.124 0.124) 0.175 1.058 ( -0.000 3.519 3.519) 4.976 1.466 ( 0.000 -2.656 -2.656) 3.756 1.473 ( 0.000 -2.555 -2.555) 3.613 1.688 ( 0.000 -2.153 -2.153) 3.045 1.728 ( 0.000 -0.285 -0.285) 0.402 1.733 ( -0.000 0.145 0.145) 0.205 1.870 ( -0.000 0.148 0.148) 0.209 1.883 ( -0.000 1.260 1.260) 1.782 1.937 ( -0.000 4.297 4.297) 6.077 4.764 ( -0.000 0.724 0.724) 1.024 4.765 ( -0.000 0.704 0.704) 0.995 4.768 ( -0.000 0.890 0.890) 1.259 6.019 ( 0.000 -7.800 -7.800) 11.031 6.078 ( 0.000 -6.750 -6.750) 9.546 6.170 ( 0.000 -2.325 -2.325) 3.288 6.244 ( -0.000 0.804 0.804) 1.136 6.266 ( -0.000 0.676 0.676) 0.955 6.371 ( -0.000 2.295 2.295) 3.245 6.943 ( -0.000 0.434 0.434) 0.614 6.968 ( -0.000 1.805 1.805) 2.552 6.983 ( -0.000 2.733 2.733) 3.865 10.238 ( 0.000 -0.522 -0.522) 0.739 10.243 ( 0.000 -0.226 -0.226) 0.319 10.246 ( -0.000 0.037 0.037) 0.052 10.383 ( -0.000 0.078 0.078) 0.111 10.387 ( -0.000 0.306 0.306) 0.433 10.524 ( 0.000 -0.433 -0.433) 0.612 10.525 ( 0.000 -0.397 -0.397) 0.562 10.707 ( 0.000 -0.606 -0.606) 0.857 14.319 ( -0.000 0.071 0.071) 0.101 14.328 ( -0.000 0.737 0.737) 1.043 14.788 ( 0.000 -1.589 -1.589) 2.247 15.157 ( -0.000 0.294 0.294) 0.416 23.977 ( -0.000 1.658 1.658) 2.344 23.980 ( -0.000 1.882 1.882) 2.662 24.569 ( 0.000 -1.377 -1.377) 1.947 24.998 ( 0.000 -3.766 -3.766) 5.327 25.051 ( 0.000 -0.841 -0.841) 1.189 25.162 ( 0.000 -0.943 -0.943) 1.334 25.176 ( 0.000 -0.540 -0.540) 0.764 25.433 ( 0.000 -0.148 -0.148) 0.210 25.458 ( -0.000 1.835 1.835) 2.595 25.547 ( -0.000 6.301 6.301) 8.911 26.657 ( 0.000 -3.682 -3.682) 5.207 27.143 ( -0.000 4.155 4.155) 5.876 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.142 ( -0.000 3.757 3.757) 5.313 0.711 ( -0.000 2.744 2.744) 3.881 0.808 ( -0.000 7.473 7.473) 10.569 0.811 ( 0.000 -2.055 -2.055) 2.907 0.934 ( 0.000 -0.182 -0.182) 0.257 0.992 ( -0.000 4.045 4.045) 5.720 1.163 ( -0.000 3.342 3.342) 4.726 1.393 ( 0.000 -2.425 -2.425) 3.430 1.408 ( 0.000 -0.741 -0.741) 1.047 1.618 ( 0.000 -2.526 -2.526) 3.572 1.716 ( 0.000 -0.254 -0.254) 0.359 1.733 ( 0.000 -0.110 -0.110) 0.156 1.866 ( 0.000 -0.494 -0.494) 0.698 1.933 ( -0.000 1.985 1.985) 2.807 2.104 ( -0.000 6.719 6.719) 9.502 4.781 ( -0.000 0.137 0.137) 0.194 4.795 ( -0.000 1.294 1.294) 1.831 4.803 ( -0.000 1.461 1.461) 2.067 5.767 ( 0.000 -8.545 -8.545) 12.084 5.852 ( 0.000 -8.021 -8.021) 11.343 6.088 ( 0.000 -2.766 -2.766) 3.912 6.263 ( 0.000 -0.582 -0.582) 0.824 6.283 ( -0.000 1.552 1.552) 2.195 6.419 ( -0.000 1.013 1.013) 1.432 6.959 ( -0.000 0.588 0.588) 0.831 7.027 ( -0.000 1.937 1.937) 2.740 7.071 ( -0.000 2.849 2.849) 4.029 10.219 ( 0.000 -0.639 -0.639) 0.904 10.233 ( 0.000 -0.406 -0.406) 0.575 10.248 ( -0.000 0.091 0.091) 0.129 10.387 ( -0.000 0.222 0.222) 0.314 10.397 ( -0.000 0.283 0.283) 0.400 10.509 ( 0.000 -0.510 -0.510) 0.721 10.509 ( 0.000 -0.605 -0.605) 0.856 10.683 ( 0.000 -0.899 -0.899) 1.271 14.321 ( -0.000 0.105 0.105) 0.148 14.362 ( -0.000 1.555 1.555) 2.199 14.719 ( 0.000 -2.990 -2.990) 4.228 15.170 ( -0.000 0.554 0.554) 0.784 24.039 ( -0.000 2.331 2.331) 3.296 24.054 ( -0.000 2.921 2.921) 4.131 24.517 ( 0.000 -2.040 -2.040) 2.885 24.890 ( 0.000 -3.162 -3.162) 4.472 25.026 ( 0.000 -0.928 -0.928) 1.312 25.126 ( 0.000 -1.475 -1.475) 2.087 25.161 ( 0.000 -0.035 -0.035) 0.050 25.412 ( 0.000 -1.324 -1.324) 1.872 25.531 ( -0.000 2.734 2.734) 3.866 25.751 ( -0.000 6.936 6.936) 9.809 26.537 ( 0.000 -4.158 -4.158) 5.881 27.279 ( -0.000 4.582 4.582) 6.481 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -0.000 6.264 6.264) 8.858 0.657 ( 0.000 -3.486 -3.486) 4.930 0.733 ( 0.000 -6.860 -6.860) 9.701 0.794 ( 0.000 -0.003 -0.003) 0.004 1.087 ( -0.000 5.112 5.112) 7.230 1.117 ( -0.000 3.239 3.239) 4.580 1.226 ( -0.000 0.375 0.375) 0.531 1.368 ( -0.000 1.385 1.385) 1.959 1.416 ( -0.000 0.732 0.732) 1.035 1.539 ( 0.000 -2.790 -2.790) 3.946 1.728 ( 0.000 -0.172 -0.172) 0.244 1.729 ( -0.000 1.250 1.250) 1.768 1.837 ( 0.000 -1.455 -1.455) 2.058 1.993 ( -0.000 1.828 1.828) 2.585 2.304 ( -0.000 5.891 5.891) 8.331 4.767 ( 0.000 -0.922 -0.922) 1.304 4.833 ( -0.000 1.126 1.126) 1.592 4.847 ( -0.000 1.325 1.325) 1.874 5.550 ( 0.000 -5.542 -5.542) 7.837 5.636 ( 0.000 -5.848 -5.848) 8.270 6.022 ( 0.000 -1.549 -1.549) 2.190 6.245 ( 0.000 -0.496 -0.496) 0.701 6.325 ( -0.000 1.147 1.147) 1.622 6.437 ( -0.000 0.301 0.301) 0.425 6.975 ( -0.000 0.400 0.400) 0.566 7.074 ( -0.000 1.105 1.105) 1.563 7.139 ( -0.000 1.630 1.630) 2.305 10.203 ( 0.000 -0.411 -0.411) 0.582 10.221 ( 0.000 -0.324 -0.324) 0.459 10.251 ( -0.000 0.084 0.084) 0.118 10.395 ( -0.000 0.243 0.243) 0.343 10.402 ( -0.000 0.080 0.080) 0.113 10.492 ( 0.000 -0.482 -0.482) 0.682 10.497 ( 0.000 -0.231 -0.231) 0.326 10.658 ( 0.000 -0.682 -0.682) 0.964 14.324 ( -0.000 0.076 0.076) 0.108 14.422 ( -0.000 2.469 2.469) 3.491 14.618 ( 0.000 -3.612 -3.612) 5.109 15.186 ( -0.000 0.454 0.454) 0.641 24.101 ( -0.000 1.638 1.638) 2.317 24.139 ( -0.000 2.549 2.549) 3.605 24.456 ( 0.000 -1.851 -1.851) 2.618 24.818 ( 0.000 -1.621 -1.621) 2.292 24.996 ( 0.000 -0.969 -0.969) 1.370 25.082 ( 0.000 -1.301 -1.301) 1.840 25.190 ( -0.000 1.937 1.937) 2.740 25.355 ( 0.000 -2.489 -2.489) 3.520 25.602 ( -0.000 1.848 1.848) 2.613 25.938 ( -0.000 5.335 5.335) 7.545 26.420 ( 0.000 -3.527 -3.527) 4.988 27.395 ( -0.000 2.941 2.941) 4.160 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 -0.000 -0.000) 0.000 0.522 ( -0.000 0.000 0.000) 0.000 0.595 ( -0.000 0.000 0.000) 0.000 0.794 ( -0.000 0.000 0.000) 0.000 1.163 ( -0.000 0.000 0.000) 0.000 1.168 ( -0.000 0.000 0.000) 0.000 1.217 ( -0.000 0.000 0.000) 0.000 1.429 ( -0.000 0.000 0.000) 0.000 1.434 ( 0.000 -0.000 -0.000) 0.000 1.463 ( -0.000 0.000 0.000) 0.000 1.725 ( -0.000 0.000 0.000) 0.000 1.778 ( 0.000 -0.000 -0.000) 0.000 1.787 ( -0.000 0.000 0.000) 0.000 2.024 ( -0.000 0.000 0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 4.748 ( -0.000 0.000 0.000) 0.000 4.852 ( -0.000 0.000 0.000) 0.000 4.869 ( -0.000 0.000 0.000) 0.000 5.464 ( -0.000 0.000 0.000) 0.000 5.543 ( -0.000 0.000 0.000) 0.000 5.999 ( -0.000 0.000 0.000) 0.000 6.237 ( -0.000 0.000 0.000) 0.000 6.343 ( -0.000 0.000 0.000) 0.000 6.441 ( -0.000 0.000 0.000) 0.000 6.981 ( -0.000 0.000 0.000) 0.000 7.090 ( -0.000 0.000 0.000) 0.000 7.164 ( -0.000 0.000 0.000) 0.000 10.197 ( -0.000 0.000 0.000) 0.000 10.216 ( -0.000 0.000 0.000) 0.000 10.253 ( -0.000 0.000 0.000) 0.000 10.399 ( -0.000 0.000 0.000) 0.000 10.403 ( -0.000 0.000 0.000) 0.000 10.484 ( -0.000 0.000 0.000) 0.000 10.494 ( -0.000 0.000 0.000) 0.000 10.648 ( -0.000 0.000 0.000) 0.000 14.325 ( -0.000 0.000 0.000) 0.000 14.495 ( -0.000 0.000 0.000) 0.000 14.527 ( -0.000 0.000 0.000) 0.000 15.193 ( -0.000 0.000 0.000) 0.000 24.127 ( -0.000 0.000 0.000) 0.000 24.183 ( -0.000 0.000 0.000) 0.000 24.424 ( -0.000 0.000 0.000) 0.000 24.794 ( -0.000 0.000 0.000) 0.000 24.979 ( -0.000 0.000 0.000) 0.000 25.061 ( -0.000 0.000 0.000) 0.000 25.251 ( 0.000 -0.000 -0.000) 0.000 25.286 ( -0.000 0.000 0.000) 0.000 25.631 ( -0.000 0.000 0.000) 0.000 26.030 ( -0.000 0.000 0.000) 0.000 26.356 ( -0.000 0.000 0.000) 0.000 27.440 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 11.925 11.925 -2.230) 17.011 0.449 ( 13.494 13.494 -0.390) 19.087 0.795 ( -2.150 -2.150 17.028) 17.297 0.828 ( -3.018 -3.018 -1.372) 4.483 0.948 ( -0.128 -0.128 -0.731) 0.753 0.963 ( 1.265 1.265 3.339) 3.788 1.134 ( 2.900 2.900 3.178) 5.188 1.412 ( -1.474 -1.474 -1.521) 2.580 1.417 ( -2.472 -2.472 -2.067) 4.062 1.659 ( 0.689 0.689 -4.149) 4.262 1.676 ( 1.579 1.579 -3.584) 4.223 1.767 ( -2.098 -2.098 3.568) 4.641 1.854 ( -0.103 -0.103 -0.219) 0.263 1.925 ( 3.470 3.470 -1.036) 5.016 2.048 ( 0.824 0.824 9.341) 9.414 4.779 ( 0.702 0.702 0.709) 1.220 4.786 ( 0.206 0.206 1.413) 1.443 4.792 ( 0.582 0.582 1.600) 1.800 5.810 ( -0.853 -0.853 -15.157) 15.205 6.003 ( -7.524 -7.524 -1.010) 10.688 6.055 ( -5.794 -5.794 -3.413) 8.876 6.251 ( 0.844 0.844 -0.635) 1.352 6.282 ( -0.447 -0.447 1.639) 1.757 6.405 ( -0.404 -0.404 2.290) 2.360 6.980 ( 2.224 2.224 0.277) 3.158 6.985 ( 2.691 2.691 0.039) 3.806 7.055 ( 0.337 0.337 4.907) 4.930 10.226 ( -0.214 -0.214 -0.835) 0.888 10.234 ( -0.310 -0.310 -0.340) 0.554 10.248 ( 0.347 0.347 -0.326) 0.589 10.386 ( 0.043 0.043 0.220) 0.228 10.394 ( -0.191 -0.191 0.826) 0.869 10.513 ( -0.429 -0.429 -0.542) 0.813 10.515 ( -0.383 -0.383 -0.354) 0.647 10.689 ( -1.532 -1.532 -0.205) 2.176 14.330 ( -0.025 -0.025 0.889) 0.889 14.340 ( 0.192 0.192 1.310) 1.338 14.741 ( -1.295 -1.295 -3.350) 3.818 15.165 ( 0.094 0.094 0.786) 0.797 24.024 ( 1.197 1.197 3.082) 3.516 24.028 ( 1.278 1.278 3.250) 3.719 24.524 ( -2.511 -2.511 -1.852) 4.005 24.921 ( -0.008 -0.008 -5.721) 5.721 25.024 ( -3.414 -3.414 1.455) 5.042 25.148 ( 1.760 1.760 -3.334) 4.160 25.174 ( 1.756 1.756 -1.373) 2.838 25.385 ( -2.834 -2.834 -0.198) 4.012 25.539 ( 5.890 5.890 -0.998) 8.389 25.691 ( 1.508 1.508 10.868) 11.075 26.570 ( -3.189 -3.189 -4.029) 6.048 27.243 ( 3.261 3.261 5.071) 6.854 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 16.665 1.075 -1.088) 16.735 0.640 ( -1.716 5.279 -4.781) 7.326 0.767 ( -3.468 -2.105 -0.666) 4.111 0.853 ( 2.830 -4.969 -0.317) 5.727 0.979 ( -0.739 7.038 2.700) 7.574 1.098 ( 0.179 0.565 8.138) 8.160 1.223 ( 3.110 3.316 1.767) 4.878 1.360 ( -0.999 -1.211 -0.822) 1.772 1.403 ( -1.317 -0.550 1.897) 2.374 1.590 ( 2.090 -1.491 -3.532) 4.366 1.670 ( 0.241 3.968 -3.479) 5.283 1.778 ( 0.142 -2.909 3.366) 4.451 1.857 ( 1.269 0.569 -0.651) 1.535 1.963 ( 2.780 4.602 -1.485) 5.578 2.214 ( -0.649 3.630 7.504) 8.362 4.790 ( 0.883 -0.751 0.325) 1.203 4.813 ( -0.184 1.015 1.255) 1.624 4.829 ( 0.022 1.008 1.671) 1.951 5.594 ( -0.519 -1.698 -10.252) 10.404 5.794 ( -1.008 -13.939 -1.916) 14.107 5.970 ( -10.323 -2.269 -1.866) 10.733 6.254 ( 0.106 -0.336 0.152) 0.383 6.304 ( -1.643 -0.238 2.408) 2.925 6.422 ( -1.026 -0.054 0.436) 1.116 6.999 ( 4.122 1.003 0.101) 4.244 7.048 ( 1.372 4.106 -0.024) 4.329 7.121 ( 0.356 0.832 2.655) 2.805 10.210 ( 0.235 -0.164 -0.859) 0.906 10.225 ( -0.035 -0.087 -0.479) 0.488 10.247 ( 0.286 0.537 -0.624) 0.872 10.391 ( -0.203 -0.033 0.454) 0.499 10.402 ( -0.461 -0.501 0.837) 1.079 10.499 ( -0.488 -0.736 -0.196) 0.905 10.506 ( -0.124 -0.750 0.411) 0.864 10.659 ( -1.860 -1.616 -0.384) 2.493 14.337 ( 0.919 -0.719 0.983) 1.525 14.381 ( -0.800 1.906 1.890) 2.800 14.655 ( -1.181 -2.440 -4.271) 5.059 15.181 ( -0.265 -0.063 1.100) 1.134 24.089 ( 0.970 0.914 3.158) 3.428 24.106 ( 0.268 1.981 3.557) 4.080 24.452 ( -4.177 -3.013 -2.014) 5.531 24.845 ( 1.402 -0.061 -4.003) 4.242 25.003 ( -1.910 -1.925 0.852) 2.842 25.119 ( 2.844 1.373 -3.682) 4.851 25.178 ( 2.715 1.255 -0.373) 3.014 25.345 ( -4.446 -1.846 -1.046) 4.927 25.599 ( 6.075 5.302 -1.942) 8.293 25.882 ( -0.012 2.061 10.428) 10.630 26.458 ( -2.934 -4.363 -3.219) 6.165 27.365 ( 2.762 3.728 3.757) 5.970 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -0.104 2.138 0.074) 2.142 0.585 ( -1.643 -1.856 -1.074) 2.701 0.696 ( 7.771 -1.690 -4.729) 9.252 0.792 ( 0.481 -4.415 3.255) 5.507 1.123 ( -0.190 5.318 1.526) 5.536 1.171 ( -0.154 -0.576 1.680) 1.782 1.253 ( 2.880 -1.111 0.888) 3.212 1.383 ( -0.440 3.405 0.179) 3.438 1.428 ( -0.689 -0.330 1.982) 2.125 1.516 ( 1.767 -2.637 -1.900) 3.699 1.682 ( -0.738 3.782 -3.152) 4.978 1.796 ( 1.368 -1.279 3.471) 3.944 1.837 ( 3.615 -1.322 -1.096) 4.002 2.012 ( 2.162 4.020 -1.463) 4.793 2.340 ( -1.300 5.435 -0.673) 5.629 4.775 ( 1.396 -1.589 0.593) 2.196 4.843 ( -0.356 0.695 0.638) 1.008 4.862 ( -0.234 0.637 0.737) 1.002 5.482 ( -0.959 -2.299 -0.523) 2.545 5.595 ( -0.316 -7.985 -0.994) 8.053 5.927 ( -10.343 -1.276 -0.191) 10.423 6.249 ( 0.163 -1.512 1.310) 2.007 6.336 ( -1.188 0.033 1.503) 1.916 6.419 ( -2.583 -0.313 -0.100) 2.604 7.011 ( 4.290 0.705 -0.233) 4.354 7.092 ( 1.834 2.028 -0.393) 2.762 7.156 ( 0.357 1.229 -0.096) 1.283 10.199 ( 0.478 0.221 -0.622) 0.815 10.218 ( 0.361 0.150 -0.413) 0.569 10.246 ( 0.066 0.760 -0.795) 1.102 10.397 ( -0.418 -0.200 0.505) 0.685 10.403 ( -0.638 -0.728 0.655) 1.168 10.488 ( -0.491 -0.809 0.423) 1.037 10.505 ( 0.249 -1.108 1.194) 1.648 10.636 ( -2.132 -0.763 -0.198) 2.273 14.340 ( 1.112 -0.772 0.869) 1.609 14.451 ( -1.032 3.010 2.390) 3.980 14.552 ( -1.052 -2.681 -4.009) 4.937 15.192 ( -0.551 -0.494 0.955) 1.208 24.134 ( 0.656 -0.322 2.001) 2.130 24.176 ( -0.134 0.801 2.357) 2.493 24.388 ( -5.486 -1.871 -1.025) 5.886 24.805 ( 1.945 0.800 -2.195) 3.040 24.989 ( 0.195 -0.965 0.367) 1.051 25.088 ( 3.966 1.847 -3.205) 5.423 25.214 ( -0.737 1.369 2.095) 2.609 25.292 ( -2.008 -1.393 -2.498) 3.495 25.635 ( 4.869 4.448 -3.082) 7.280 26.036 ( 0.007 -0.636 7.546) 7.573 26.358 ( -3.232 -3.388 -1.553) 4.933 27.447 ( 2.598 1.899 1.100) 3.401 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -2.837 -2.837 -6.259) 7.435 0.603 ( -1.179 -1.179 0.115) 1.672 0.701 ( -4.258 -4.258 0.073) 6.022 0.968 ( 4.601 4.601 0.061) 6.507 1.007 ( 4.340 4.340 3.536) 7.083 1.175 ( -0.587 -0.587 2.512) 2.646 1.303 ( 3.242 3.242 1.434) 4.803 1.338 ( -0.745 -0.745 0.128) 1.061 1.425 ( -0.650 -0.650 2.441) 2.608 1.565 ( 0.838 0.838 -2.971) 3.198 1.629 ( 1.114 1.114 -3.130) 3.504 1.819 ( -1.852 -1.852 3.728) 4.556 1.908 ( 5.172 5.172 0.057) 7.314 1.974 ( 4.937 4.937 -3.813) 7.955 2.272 ( 1.231 1.231 -0.808) 1.919 4.810 ( 0.490 0.490 0.034) 0.693 4.828 ( -0.107 -0.107 1.672) 1.679 4.852 ( 0.255 0.255 1.052) 1.112 5.492 ( -1.363 -1.363 -0.874) 2.117 5.731 ( -8.749 -8.749 -0.500) 12.383 5.782 ( -5.943 -5.943 -1.728) 8.580 6.274 ( 0.007 0.007 1.951) 1.951 6.314 ( -2.474 -2.474 3.500) 4.950 6.399 ( -1.577 -1.577 -0.840) 2.383 7.065 ( 3.166 3.166 -0.224) 4.483 7.069 ( 3.160 3.160 -0.624) 4.512 7.149 ( 0.794 0.794 -0.254) 1.152 10.202 ( 0.484 0.484 -0.915) 1.143 10.220 ( 0.400 0.400 -0.478) 0.740 10.239 ( 0.541 0.541 -1.176) 1.403 10.395 ( -0.487 -0.487 0.762) 1.027 10.404 ( -0.919 -0.919 0.819) 1.537 10.491 ( -0.880 -0.880 0.557) 1.364 10.520 ( -0.442 -0.442 1.950) 2.048 10.621 ( -2.265 -2.265 -0.431) 3.232 14.369 ( 0.253 0.253 1.473) 1.516 14.404 ( 0.717 0.717 1.953) 2.201 14.564 ( -1.978 -1.978 -4.448) 5.254 15.192 ( -0.735 -0.735 1.347) 1.702 24.152 ( 0.316 0.316 3.328) 3.358 24.159 ( 0.305 0.305 2.983) 3.014 24.355 ( -4.636 -4.636 -1.455) 6.716 24.816 ( 2.014 2.014 -3.339) 4.389 25.003 ( -0.556 -0.556 1.337) 1.552 25.093 ( 2.461 2.461 -4.714) 5.859 25.214 ( 2.297 2.297 -0.233) 3.257 25.278 ( -2.850 -2.850 -0.442) 4.055 25.639 ( 6.204 6.204 -4.752) 9.979 26.042 ( -0.193 -0.193 10.639) 10.642 26.359 ( -4.805 -4.805 -2.224) 7.150 27.453 ( 3.173 3.173 1.538) 4.743 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -6.958 0.498 -0.498) 6.994 0.591 ( -1.647 -4.047 4.047) 5.955 0.664 ( -5.769 -1.073 1.073) 5.965 0.979 ( 11.869 -1.559 1.559) 12.072 1.116 ( -1.001 2.597 -2.597) 3.806 1.172 ( -0.366 -0.242 0.242) 0.501 1.316 ( 2.487 -1.341 1.341) 3.128 1.361 ( -1.217 1.045 -1.045) 1.914 1.441 ( 0.319 0.166 -0.166) 0.396 1.541 ( 2.926 -0.331 0.331) 2.963 1.615 ( -1.483 3.186 -3.186) 4.744 1.835 ( -2.175 -3.228 3.228) 5.057 1.939 ( 10.705 1.946 -1.946) 11.053 2.012 ( 3.636 4.743 -4.743) 7.629 2.256 ( -0.784 6.178 -6.178) 8.772 4.809 ( 1.336 -0.314 0.314) 1.408 4.847 ( -0.023 -0.560 0.560) 0.792 4.862 ( -0.498 -0.050 0.050) 0.503 5.514 ( -1.383 -5.682 5.682) 8.154 5.591 ( -2.654 -3.992 3.992) 6.238 5.748 ( -11.655 -0.187 0.187) 11.658 6.290 ( 0.887 -2.810 2.810) 4.071 6.336 ( -2.353 -1.875 1.875) 3.545 6.366 ( -3.985 -0.207 0.207) 3.996 7.076 ( 5.049 1.008 -1.008) 5.247 7.108 ( 2.167 2.012 -2.012) 3.576 7.145 ( 0.531 1.875 -1.875) 2.704 10.198 ( 0.773 0.749 -0.749) 1.311 10.221 ( 0.894 0.504 -0.504) 1.143 10.233 ( 0.208 1.071 -1.071) 1.528 10.398 ( -0.697 -0.790 0.790) 1.317 10.402 ( -1.054 -0.881 0.881) 1.633 10.489 ( -0.937 -0.997 0.997) 1.693 10.538 ( 0.520 -2.117 2.117) 3.039 10.594 ( -3.288 -0.366 0.366) 3.329 14.380 ( 1.726 -1.298 1.298) 2.520 14.456 ( -1.071 0.366 -0.366) 1.190 14.485 ( -1.561 0.911 -0.911) 2.025 15.197 ( -1.024 -1.178 1.178) 1.955 24.176 ( 0.837 -1.945 1.945) 2.876 24.198 ( -0.709 -1.042 1.042) 1.636 24.298 ( -5.839 -1.497 1.497) 6.211 24.806 ( 2.720 2.492 -2.492) 4.452 25.013 ( 1.944 -0.490 0.490) 2.063 25.070 ( 0.674 3.498 -3.498) 4.993 25.235 ( -0.166 -1.316 1.316) 1.868 25.248 ( 0.068 1.340 -1.340) 1.896 25.649 ( 6.101 5.892 -5.892) 10.327 26.148 ( 0.861 -5.914 5.914) 8.408 26.280 ( -6.535 -1.225 1.225) 6.761 27.490 ( 3.004 1.266 -1.266) 3.497 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -1.141 -1.141 -1.141) 1.977 0.624 ( -1.141 -1.141 -1.141) 1.977 0.736 ( -3.194 -3.194 -3.194) 5.532 0.867 ( 7.849 7.849 7.849) 13.596 0.991 ( 2.420 2.420 2.420) 4.191 0.991 ( 2.420 2.420 2.420) 4.191 1.237 ( 3.694 3.694 3.694) 6.398 1.366 ( -1.026 -1.026 -1.026) 1.777 1.366 ( -1.026 -1.026 -1.026) 1.777 1.658 ( -1.258 -1.258 -1.258) 2.179 1.714 ( -0.067 -0.067 -0.067) 0.115 1.714 ( -0.067 -0.067 -0.067) 0.115 1.879 ( 1.823 1.823 1.823) 3.157 2.068 ( 3.311 3.311 3.311) 5.735 2.068 ( 3.311 3.311 3.311) 5.735 4.798 ( 0.589 0.589 0.589) 1.020 4.798 ( 0.589 0.589 0.589) 1.020 4.815 ( 0.903 0.903 0.903) 1.564 5.756 ( -6.017 -6.017 -6.017) 10.422 5.756 ( -6.017 -6.017 -6.017) 10.422 5.874 ( -5.313 -5.313 -5.313) 9.203 6.253 ( -0.340 -0.340 -0.340) 0.589 6.253 ( -0.340 -0.340 -0.340) 0.589 6.414 ( 0.054 0.054 0.054) 0.094 7.048 ( 1.986 1.986 1.986) 3.439 7.074 ( 2.024 2.024 2.024) 3.505 7.074 ( 2.024 2.024 2.024) 3.505 10.223 ( -0.182 -0.182 -0.182) 0.316 10.223 ( -0.182 -0.182 -0.182) 0.316 10.255 ( 0.091 0.091 0.091) 0.158 10.388 ( -0.029 -0.029 -0.029) 0.051 10.388 ( -0.029 -0.029 -0.029) 0.051 10.500 ( -0.466 -0.466 -0.466) 0.806 10.500 ( -0.466 -0.466 -0.466) 0.806 10.644 ( -1.433 -1.433 -1.433) 2.482 14.347 ( 0.715 0.715 0.715) 1.239 14.347 ( 0.715 0.715 0.715) 1.239 14.679 ( -2.802 -2.802 -2.802) 4.854 15.170 ( 0.199 0.199 0.199) 0.344 24.076 ( 1.967 1.967 1.967) 3.406 24.076 ( 1.967 1.967 1.967) 3.406 24.430 ( -3.538 -3.538 -3.538) 6.127 24.932 ( -0.896 -0.896 -0.896) 1.552 24.932 ( -0.896 -0.896 -0.896) 1.552 25.203 ( 0.832 0.832 0.832) 1.440 25.203 ( 0.832 0.832 0.832) 1.440 25.294 ( -2.848 -2.848 -2.848) 4.932 25.733 ( 4.001 4.001 4.001) 6.929 25.733 ( 4.001 4.001 4.001) 6.929 26.459 ( -4.068 -4.068 -4.068) 7.047 27.359 ( 4.157 4.157 4.157) 7.200 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -1.357 -5.224 -5.224) 7.512 0.555 ( -5.774 -3.858 -3.858) 7.944 0.662 ( -7.295 -1.549 -1.549) 7.617 0.960 ( 13.255 -0.064 -0.064) 13.255 1.098 ( 0.697 4.337 4.337) 6.174 1.117 ( -0.219 3.373 3.373) 4.776 1.304 ( 3.977 -0.372 -0.372) 4.012 1.371 ( 0.513 2.857 2.857) 4.074 1.372 ( -2.109 0.600 0.600) 2.274 1.593 ( 2.503 -2.669 -2.669) 4.529 1.700 ( -1.274 -0.235 -0.235) 1.316 1.739 ( -1.810 0.801 0.801) 2.135 1.941 ( 7.363 1.854 1.854) 7.816 2.080 ( 6.734 0.424 0.424) 6.760 2.259 ( -2.930 5.765 5.765) 8.664 4.800 ( 1.813 -0.299 -0.299) 1.862 4.825 ( -0.311 0.966 0.966) 1.401 4.844 ( -0.183 0.961 0.961) 1.372 5.527 ( -1.364 -6.143 -6.143) 8.794 5.612 ( -3.827 -4.879 -4.879) 7.890 5.776 ( -10.105 -1.814 -1.814) 10.426 6.241 ( 0.018 -0.351 -0.351) 0.496 6.274 ( -2.819 1.442 1.442) 3.480 6.395 ( -1.979 -1.256 -1.256) 2.660 7.082 ( 4.900 0.624 0.624) 4.979 7.118 ( 2.079 1.370 1.370) 2.841 7.147 ( 0.393 1.782 1.782) 2.550 10.215 ( 0.675 -0.200 -0.200) 0.732 10.225 ( 0.112 0.100 0.100) 0.180 10.254 ( 0.121 -0.117 -0.117) 0.205 10.386 ( -0.436 -0.009 -0.009) 0.436 10.389 ( -0.642 -0.079 -0.079) 0.651 10.485 ( -0.180 -0.404 -0.404) 0.599 10.495 ( -0.293 0.057 0.057) 0.304 10.606 ( -2.607 -1.072 -1.072) 3.016 14.355 ( 1.895 0.190 0.190) 1.914 14.398 ( -1.049 2.204 2.204) 3.288 14.584 ( -2.280 -3.429 -3.429) 5.359 15.176 ( -0.442 0.172 0.172) 0.505 24.124 ( 1.366 1.268 1.268) 2.255 24.141 ( 0.152 2.091 2.091) 2.961 24.330 ( -5.310 -2.944 -2.944) 6.747 24.875 ( 3.409 -1.259 -1.259) 3.846 24.964 ( -1.929 1.208 1.208) 2.577 25.188 ( -1.126 -1.969 -1.969) 3.004 25.195 ( 4.520 -0.487 -0.487) 4.572 25.267 ( -2.902 0.634 0.634) 3.037 25.760 ( 8.348 0.607 0.607) 8.392 25.923 ( -1.290 5.686 5.686) 8.144 26.337 ( -4.789 -3.942 -3.942) 7.349 27.467 ( 3.738 2.814 2.814) 5.460 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -5.233 -0.000 -0.000) 5.233 0.484 ( -5.766 -0.000 -0.000) 5.766 0.639 ( -8.986 -0.000 -0.000) 8.986 0.956 ( 14.984 -0.000 -0.000) 14.984 1.163 ( -0.030 -0.000 -0.000) 0.030 1.169 ( -0.090 -0.000 -0.000) 0.090 1.290 ( 3.350 -0.000 -0.000) 3.350 1.383 ( -2.223 -0.000 -0.000) 2.223 1.441 ( 0.747 0.000 0.000) 0.747 1.531 ( 3.870 -0.000 -0.000) 3.870 1.696 ( -1.785 -0.000 -0.000) 1.785 1.753 ( -2.380 -0.000 -0.000) 2.380 1.969 ( 12.001 -0.000 -0.000) 12.001 2.090 ( 4.108 -0.000 -0.000) 4.108 2.354 ( -3.033 -0.000 -0.000) 3.033 4.793 ( 2.488 -0.000 -0.000) 2.488 4.843 ( -0.374 -0.000 -0.000) 0.374 4.861 ( -0.556 -0.000 -0.000) 0.556 5.429 ( -1.998 -0.000 -0.000) 1.998 5.531 ( -2.449 -0.000 -0.000) 2.449 5.749 ( -10.721 -0.000 -0.000) 10.721 6.236 ( 0.121 -0.000 -0.000) 0.121 6.311 ( -2.287 -0.000 -0.000) 2.287 6.361 ( -4.055 -0.000 -0.000) 4.055 7.092 ( 5.193 -0.000 -0.000) 5.193 7.140 ( 2.276 -0.000 -0.000) 2.276 7.174 ( 0.544 -0.000 -0.000) 0.544 10.212 ( 0.902 -0.000 -0.000) 0.902 10.227 ( 0.605 -0.000 -0.000) 0.605 10.252 ( -0.125 -0.000 -0.000) 0.125 10.386 ( -0.697 -0.000 -0.000) 0.697 10.387 ( -0.802 -0.000 -0.000) 0.802 10.479 ( -0.112 -0.000 -0.000) 0.112 10.498 ( 0.172 -0.000 -0.000) 0.172 10.588 ( -3.323 -0.000 -0.000) 3.323 14.357 ( 2.014 -0.000 -0.000) 2.014 14.462 ( -1.702 -0.000 -0.000) 1.702 14.500 ( -1.752 -0.000 -0.000) 1.752 15.179 ( -0.719 -0.000 -0.000) 0.719 24.144 ( 0.984 -0.000 -0.000) 0.984 24.182 ( -0.103 -0.000 -0.000) 0.103 24.277 ( -6.387 -0.000 -0.000) 6.387 24.856 ( 3.785 -0.000 -0.000) 3.785 24.987 ( 0.384 -0.000 -0.000) 0.384 25.152 ( -5.155 -0.000 -0.000) 5.155 25.186 ( 5.278 -0.000 -0.000) 5.278 25.279 ( -0.400 -0.000 -0.000) 0.400 25.769 ( 7.742 -0.000 -0.000) 7.742 26.028 ( -0.088 -0.000 -0.000) 0.088 26.260 ( -6.139 -0.000 -0.000) 6.139 27.511 ( 3.638 -0.000 -0.000) 3.638 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.043 ( -0.616 0.000 0.000) 0.616 0.043 ( -0.616 0.000 0.000) 0.616 0.839 ( 21.809 -0.000 -0.000) 21.809 0.897 ( 0.027 -0.000 -0.000) 0.027 0.934 ( -0.542 0.000 0.000) 0.542 0.934 ( -0.542 0.000 0.000) 0.542 1.089 ( 3.037 -0.000 -0.000) 3.037 1.438 ( -2.439 0.000 0.000) 2.439 1.467 ( -2.293 0.000 0.000) 2.293 1.644 ( -4.549 0.000 0.000) 4.549 1.644 ( -4.549 0.000 0.000) 4.549 1.814 ( 3.934 -0.000 -0.000) 3.934 1.862 ( -0.936 0.000 0.000) 0.936 1.862 ( -0.936 0.000 0.000) 0.936 2.032 ( 9.597 -0.000 -0.000) 9.597 4.766 ( 0.772 -0.000 -0.000) 0.772 4.783 ( 1.852 -0.000 -0.000) 1.852 4.783 ( 1.852 -0.000 -0.000) 1.852 5.823 ( -15.259 0.000 0.000) 15.259 6.165 ( -1.933 0.000 0.000) 1.933 6.165 ( -1.933 0.000 0.000) 1.933 6.196 ( -0.194 0.000 0.000) 0.194 6.251 ( -0.048 0.000 0.000) 0.048 6.444 ( 3.129 -0.000 -0.000) 3.129 6.940 ( 0.134 -0.000 -0.000) 0.134 6.940 ( 0.134 -0.000 -0.000) 0.134 7.051 ( 5.042 -0.000 -0.000) 5.042 10.233 ( -0.885 0.000 0.000) 0.885 10.239 ( -0.567 0.000 0.000) 0.567 10.239 ( -0.567 0.000 0.000) 0.567 10.386 ( 0.389 -0.000 -0.000) 0.389 10.397 ( 1.060 -0.000 -0.000) 1.060 10.521 ( -0.370 0.000 0.000) 0.370 10.521 ( -0.370 0.000 0.000) 0.370 10.719 ( 0.080 -0.000 -0.000) 0.080 14.337 ( 1.187 -0.000 -0.000) 1.187 14.337 ( 1.187 -0.000 -0.000) 1.187 14.758 ( -3.544 0.000 0.000) 3.544 15.164 ( 1.009 -0.000 -0.000) 1.009 24.008 ( 3.647 -0.000 -0.000) 3.647 24.008 ( 3.647 -0.000 -0.000) 3.647 24.564 ( -1.547 0.000 0.000) 1.547 24.923 ( -6.379 0.000 0.000) 6.379 25.105 ( 2.168 -0.000 -0.000) 2.168 25.119 ( -3.791 0.000 0.000) 3.791 25.119 ( -3.791 0.000 0.000) 3.791 25.434 ( -0.315 0.000 0.000) 0.315 25.434 ( -0.315 0.000 0.000) 0.315 25.662 ( 11.959 -0.000 -0.000) 11.959 26.624 ( -4.401 0.000 0.000) 4.401 27.190 ( 5.790 -0.000 -0.000) 5.790 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -1.539 -1.539 -7.686) 7.988 0.473 ( -5.506 -5.506 3.950) 8.731 0.541 ( -6.079 -6.079 0.026) 8.597 1.108 ( 3.683 3.683 -0.237) 5.214 1.125 ( 2.731 2.731 0.772) 3.939 1.167 ( -0.153 -0.153 0.904) 0.929 1.334 ( 0.320 0.320 -0.002) 0.453 1.350 ( -0.124 -0.124 -0.066) 0.187 1.441 ( 1.653 1.653 2.066) 3.120 1.591 ( 1.266 1.266 -1.093) 2.097 1.649 ( 0.359 0.359 -3.712) 3.746 1.744 ( -2.954 -2.954 3.443) 5.414 2.086 ( 6.060 6.060 2.188) 8.844 2.143 ( 5.357 5.357 -4.578) 8.852 2.288 ( -0.450 -0.450 1.187) 1.347 4.828 ( 0.666 0.666 -0.129) 0.950 4.833 ( 0.439 0.439 1.038) 1.210 4.851 ( -0.243 -0.243 0.365) 0.502 5.434 ( -2.427 -2.427 -0.416) 3.457 5.493 ( -6.537 -6.537 -0.364) 9.252 5.664 ( -1.933 -1.933 -1.132) 2.958 6.256 ( -0.977 -0.977 1.778) 2.252 6.268 ( -0.253 -0.253 2.115) 2.146 6.332 ( -2.717 -2.717 -1.890) 4.283 7.147 ( 2.086 2.086 0.142) 2.954 7.150 ( 2.043 2.043 -0.488) 2.930 7.172 ( 0.692 0.692 -0.013) 0.979 10.220 ( 0.700 0.700 -0.513) 1.115 10.233 ( 0.388 0.388 0.362) 0.657 10.248 ( 0.003 0.003 -0.678) 0.678 10.380 ( -0.457 -0.457 0.231) 0.687 10.381 ( -0.579 -0.579 0.243) 0.854 10.478 ( 0.133 0.133 -0.432) 0.471 10.507 ( -0.370 -0.370 1.980) 2.047 10.554 ( -2.135 -2.135 -0.803) 3.124 14.388 ( 1.026 1.026 0.467) 1.525 14.423 ( 0.512 0.512 2.446) 2.551 14.496 ( -2.419 -2.419 -3.155) 4.654 15.173 ( -0.478 -0.478 0.380) 0.775 24.163 ( 0.353 0.353 1.730) 1.801 24.167 ( 0.249 0.249 1.339) 1.385 24.228 ( -3.431 -3.431 -1.619) 5.115 24.892 ( 3.072 3.072 -2.796) 5.166 24.994 ( -0.057 -0.057 4.155) 4.156 25.097 ( -2.675 -2.675 -3.538) 5.179 25.246 ( 1.030 1.030 0.161) 1.465 25.261 ( 0.822 0.822 -0.096) 1.166 25.832 ( 6.682 6.682 -5.157) 10.765 26.033 ( -0.353 -0.353 9.405) 9.419 26.203 ( -5.621 -5.621 -3.274) 8.598 27.540 ( 2.361 2.361 0.394) 3.363 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.102 ( 2.063 -6.406 -0.000) 6.729 0.406 ( -2.085 -24.141 -0.000) 24.230 0.853 ( 0.310 4.547 0.000) 4.557 0.906 ( -0.596 3.253 0.000) 3.307 0.949 ( 0.946 -0.921 -0.000) 1.320 1.095 ( 11.843 0.231 -0.000) 11.845 1.141 ( 1.170 -3.614 -0.000) 3.799 1.409 ( -1.456 3.036 0.000) 3.367 1.423 ( 1.302 0.680 -0.000) 1.469 1.580 ( -4.208 -0.334 0.000) 4.221 1.606 ( -4.287 -3.550 0.000) 5.566 1.815 ( 0.429 2.502 0.000) 2.539 1.850 ( -1.407 -1.110 0.000) 1.792 1.887 ( 0.543 -2.168 -0.000) 2.235 2.178 ( 7.407 -1.523 -0.000) 7.562 4.784 ( 0.693 -0.607 -0.000) 0.921 4.809 ( 1.797 0.347 -0.000) 1.830 4.817 ( 1.984 -0.606 -0.000) 2.074 5.617 ( -10.390 1.041 0.000) 10.443 6.012 ( -1.655 12.897 0.000) 13.003 6.106 ( -1.216 3.410 0.000) 3.621 6.231 ( -0.365 -2.496 -0.000) 2.523 6.292 ( 1.098 -2.639 -0.000) 2.858 6.455 ( 2.026 2.455 0.000) 3.183 6.949 ( -0.027 -0.991 -0.000) 0.992 6.974 ( -0.134 -3.917 -0.000) 3.920 7.112 ( 2.679 -0.220 -0.000) 2.688 10.213 ( -1.183 0.360 0.000) 1.237 10.226 ( -0.963 0.042 0.000) 0.964 10.234 ( -0.989 -0.734 0.000) 1.232 10.394 ( 0.803 0.130 -0.000) 0.813 10.413 ( 1.370 0.429 -0.000) 1.436 10.515 ( 0.272 0.641 0.000) 0.696 10.516 ( 0.382 0.485 0.000) 0.617 10.702 ( -0.127 1.856 0.000) 1.860 14.346 ( 1.391 1.169 -0.000) 1.817 14.365 ( 1.514 -1.103 -0.000) 1.873 14.688 ( -4.760 0.973 0.000) 4.858 15.185 ( 1.761 0.163 -0.000) 1.768 24.073 ( 4.451 -0.273 -0.000) 4.460 24.080 ( 4.562 -1.157 -0.000) 4.706 24.522 ( -1.690 2.074 0.000) 2.675 24.836 ( -5.186 -0.132 0.000) 5.188 25.044 ( -2.937 1.471 0.000) 3.285 25.085 ( -4.671 -2.944 0.000) 5.521 25.130 ( 1.289 0.606 -0.000) 1.424 25.412 ( -1.581 1.286 0.000) 2.038 25.462 ( -1.285 -4.851 -0.000) 5.019 25.857 ( 12.422 -1.050 -0.000) 12.467 26.540 ( -3.156 3.213 0.000) 4.504 27.294 ( 4.744 -2.710 -0.000) 5.463 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 6.619 -7.529 -0.000) 10.025 0.578 ( -4.469 -5.786 -0.000) 7.311 0.740 ( -5.511 7.410 0.000) 9.235 0.857 ( 3.458 3.225 -0.000) 4.729 1.035 ( 3.226 -6.170 -0.000) 6.962 1.194 ( 3.492 1.755 -0.000) 3.909 1.221 ( 2.308 -2.492 -0.000) 3.397 1.359 ( -0.356 0.564 0.000) 0.667 1.445 ( 1.931 0.796 -0.000) 2.088 1.530 ( -2.159 0.602 0.000) 2.241 1.616 ( -3.053 -4.897 -0.000) 5.771 1.781 ( -1.410 0.891 0.000) 1.668 1.855 ( 0.799 0.129 -0.000) 0.809 1.927 ( -0.986 -3.991 -0.000) 4.111 2.267 ( -1.864 -4.506 -0.000) 4.876 4.789 ( 0.506 1.147 0.000) 1.253 4.834 ( 1.249 -0.639 -0.000) 1.403 4.852 ( 1.076 -0.792 -0.000) 1.336 5.513 ( -0.576 1.439 0.000) 1.550 5.777 ( -1.080 14.610 0.000) 14.650 6.051 ( 0.643 3.179 0.000) 3.244 6.255 ( 0.540 -0.581 -0.000) 0.793 6.341 ( 2.272 -0.321 -0.000) 2.294 6.447 ( 0.630 1.096 0.000) 1.264 6.963 ( -0.341 -1.095 -0.000) 1.147 7.032 ( -0.567 -4.065 -0.000) 4.104 7.136 ( -0.353 -0.882 -0.000) 0.950 10.193 ( -1.114 -0.097 0.000) 1.118 10.212 ( -1.033 -0.258 0.000) 1.065 10.230 ( -1.319 -1.122 0.000) 1.732 10.404 ( 1.033 0.377 -0.000) 1.100 10.422 ( 1.233 0.989 -0.000) 1.581 10.511 ( 1.094 1.276 0.000) 1.681 10.520 ( 1.634 1.107 -0.000) 1.974 10.670 ( -0.345 1.673 0.000) 1.709 14.347 ( 1.340 1.328 -0.000) 1.887 14.416 ( 1.842 -2.502 -0.000) 3.107 14.594 ( -4.889 1.804 0.000) 5.211 15.207 ( 1.953 0.754 -0.000) 2.093 24.136 ( 3.865 0.557 -0.000) 3.905 24.165 ( 4.221 -0.904 -0.000) 4.317 24.463 ( -1.488 2.299 0.000) 2.739 24.779 ( -3.472 -0.844 0.000) 3.573 24.994 ( -2.256 -0.271 0.000) 2.272 25.041 ( -4.502 -0.880 0.000) 4.587 25.169 ( 1.965 -2.738 -0.000) 3.370 25.349 ( -2.922 2.534 0.000) 3.867 25.517 ( -2.827 -5.925 -0.000) 6.565 26.042 ( 10.943 0.221 -0.000) 10.945 26.444 ( -1.783 4.538 0.000) 4.876 27.391 ( 2.407 -2.701 -0.000) 3.618 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -0.328 -7.868 7.868) 11.131 0.439 ( 0.936 -11.369 11.369) 16.106 0.803 ( -2.284 3.761 -3.761) 5.789 0.925 ( 0.859 1.089 -1.089) 1.763 0.944 ( 2.794 -0.294 0.294) 2.825 1.194 ( 2.236 -3.641 3.641) 5.613 1.211 ( 4.998 1.701 -1.701) 5.547 1.377 ( -0.399 1.766 -1.766) 2.530 1.449 ( 2.419 0.757 -0.757) 2.645 1.533 ( -3.608 -1.248 1.248) 4.017 1.572 ( -2.954 -2.699 2.699) 4.826 1.812 ( -2.435 -1.342 1.342) 3.087 1.822 ( -1.495 -1.346 1.346) 2.421 1.909 ( 1.582 0.310 -0.310) 1.642 2.230 ( -2.332 -1.321 1.321) 2.988 4.797 ( 0.353 -0.427 0.427) 0.700 4.834 ( 1.416 0.203 -0.203) 1.444 4.841 ( 1.175 -0.312 0.312) 1.255 5.525 ( -0.482 0.988 -0.988) 1.478 5.978 ( -0.139 7.470 -7.470) 10.565 5.985 ( -0.715 7.044 -7.044) 9.987 6.255 ( 1.242 -1.491 1.491) 2.447 6.335 ( 1.899 -1.982 1.982) 3.386 6.455 ( 1.216 2.628 -2.628) 3.911 6.978 ( -0.428 -2.411 2.411) 3.437 6.979 ( -0.505 -2.540 2.540) 3.627 7.130 ( -0.584 -0.416 0.416) 0.830 10.193 ( -1.332 -0.057 0.057) 1.335 10.211 ( -1.259 -0.242 0.242) 1.305 10.220 ( -1.515 -0.664 0.664) 1.782 10.407 ( 1.260 0.323 -0.323) 1.340 10.430 ( 1.432 0.700 -0.700) 1.741 10.520 ( 1.341 0.879 -0.879) 1.828 10.530 ( 1.728 0.249 -0.249) 1.764 10.683 ( -0.426 1.768 -1.768) 2.536 14.371 ( 1.539 0.270 -0.270) 1.585 14.385 ( 1.482 -0.504 0.504) 1.645 14.607 ( -5.178 0.846 -0.846) 5.314 15.212 ( 2.375 0.571 -0.571) 2.508 24.147 ( 4.884 0.008 -0.008) 4.884 24.151 ( 4.744 -0.182 0.182) 4.751 24.473 ( -1.510 2.884 -2.884) 4.350 24.774 ( -3.977 -0.857 0.857) 4.158 25.007 ( -3.680 -0.850 0.850) 3.871 25.015 ( -5.203 -2.247 2.247) 6.097 25.160 ( 1.807 -0.325 0.325) 1.864 25.359 ( -1.798 2.213 -2.213) 3.610 25.475 ( -3.253 -4.614 4.614) 7.291 26.043 ( 12.046 -0.067 0.067) 12.046 26.480 ( -1.842 3.084 -3.084) 4.734 27.371 ( 3.010 -2.127 2.127) 4.256 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.503 0.503 -0.000) 0.712 0.507 ( -0.272 -0.272 0.000) 0.384 0.583 ( -0.626 -0.626 0.000) 0.885 0.864 ( 3.784 3.784 -0.000) 5.351 1.151 ( -0.336 -0.336 0.000) 0.475 1.169 ( 0.047 0.047 -0.000) 0.066 1.253 ( 1.847 1.847 -0.000) 2.613 1.374 ( -1.813 -1.813 0.000) 2.564 1.443 ( 0.471 0.471 -0.000) 0.666 1.509 ( 1.256 1.256 -0.000) 1.777 1.637 ( -3.803 -3.803 0.000) 5.378 1.760 ( -1.174 -1.174 0.000) 1.661 1.860 ( 2.320 2.320 -0.000) 3.282 1.960 ( -3.484 -3.484 0.000) 4.927 2.276 ( -7.981 -7.981 0.000) 11.287 4.781 ( 1.360 1.360 -0.000) 1.923 4.851 ( 0.008 0.008 -0.000) 0.012 4.867 ( -0.240 -0.240 0.000) 0.340 5.541 ( 5.312 5.312 -0.000) 7.512 5.610 ( 4.567 4.567 -0.000) 6.459 6.032 ( 2.227 2.227 -0.000) 3.149 6.263 ( 0.836 0.836 -0.000) 1.182 6.361 ( 1.691 1.691 -0.000) 2.391 6.443 ( 0.064 0.064 -0.000) 0.091 6.969 ( -0.762 -0.762 0.000) 1.077 7.062 ( -1.819 -1.819 0.000) 2.572 7.137 ( -1.843 -1.843 0.000) 2.607 10.185 ( -0.688 -0.688 0.000) 0.974 10.206 ( -0.720 -0.720 0.000) 1.018 10.229 ( -1.373 -1.373 0.000) 1.942 10.410 ( 0.799 0.799 -0.000) 1.130 10.423 ( 1.154 1.154 -0.000) 1.632 10.509 ( 1.515 1.515 -0.000) 2.143 10.526 ( 1.987 1.987 -0.000) 2.810 10.653 ( 0.291 0.291 -0.000) 0.411 14.347 ( 1.294 1.294 -0.000) 1.830 14.483 ( -0.801 -0.801 0.000) 1.133 14.509 ( -1.107 -1.107 0.000) 1.566 15.216 ( 1.499 1.499 -0.000) 2.121 24.161 ( 2.259 2.259 -0.000) 3.195 24.209 ( 1.730 1.730 -0.000) 2.446 24.429 ( 0.327 0.327 -0.000) 0.463 24.759 ( -1.957 -1.957 0.000) 2.767 24.985 ( -0.545 -0.545 0.000) 0.770 25.005 ( -3.394 -3.394 0.000) 4.799 25.246 ( -1.873 -1.873 0.000) 2.649 25.268 ( 0.889 0.889 -0.000) 1.258 25.541 ( -4.702 -4.702 0.000) 6.650 26.137 ( 5.772 5.772 -0.000) 8.163 26.383 ( 1.609 1.609 -0.000) 2.275 27.431 ( -0.517 -0.517 0.000) 0.731 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 2.743 -1.414 -1.884) 3.616 0.573 ( 1.565 -3.622 5.930) 7.123 0.685 ( -4.609 4.673 3.433) 7.407 0.917 ( 4.303 3.989 1.728) 6.117 1.071 ( 3.662 -6.486 -2.029) 7.720 1.201 ( -0.913 2.847 -0.762) 3.085 1.285 ( 2.879 -1.701 2.385) 4.108 1.354 ( -0.393 0.377 -0.215) 0.586 1.450 ( -0.553 0.864 -0.708) 1.246 1.519 ( -0.190 -0.477 0.611) 0.798 1.577 ( -3.015 -3.456 0.349) 4.600 1.789 ( -2.113 -1.088 5.482) 5.976 1.859 ( -1.523 -4.897 1.468) 5.334 1.922 ( 1.038 0.339 -1.110) 1.557 2.163 ( -11.413 -5.626 0.518) 12.735 4.800 ( 0.117 0.246 0.540) 0.605 4.849 ( 0.630 -0.131 0.169) 0.665 4.860 ( 0.029 -0.681 0.086) 0.687 5.577 ( 9.724 1.722 -0.906) 9.917 5.765 ( 0.452 14.607 -0.911) 14.643 5.960 ( 1.258 1.982 -12.794) 13.007 6.294 ( 2.180 0.335 2.218) 3.128 6.384 ( 2.786 0.607 -0.020) 2.851 6.428 ( -0.097 1.634 -2.837) 3.275 6.987 ( -0.884 -1.259 4.001) 4.287 7.031 ( -1.158 -4.117 1.475) 4.524 7.113 ( -3.085 -1.418 0.437) 3.423 10.179 ( -1.075 -0.541 0.403) 1.269 10.199 ( -1.161 -0.738 0.575) 1.491 10.211 ( -1.598 -1.242 0.381) 2.060 10.419 ( 1.406 0.832 -0.458) 1.697 10.434 ( 1.192 1.245 -0.913) 1.951 10.526 ( 1.976 1.685 -1.004) 2.784 10.556 ( 2.730 1.200 0.305) 2.998 10.649 ( -0.468 1.422 -1.947) 2.455 14.378 ( 1.492 1.393 1.206) 2.370 14.435 ( 1.504 -2.834 -0.738) 3.292 14.517 ( -4.427 1.297 -0.785) 4.679 15.232 ( 2.237 1.487 -0.876) 2.825 24.197 ( 3.849 2.019 0.332) 4.359 24.220 ( 3.809 0.450 -0.873) 3.933 24.411 ( -0.544 2.582 -4.095) 4.872 24.744 ( -2.688 -1.720 1.399) 3.485 24.972 ( -3.301 -2.486 2.328) 4.743 24.984 ( -4.854 -2.968 2.035) 6.043 25.207 ( 2.213 -1.916 0.486) 2.968 25.294 ( -1.918 2.731 -1.560) 3.684 25.492 ( -4.608 -5.349 3.495) 7.878 26.197 ( 9.629 2.113 0.035) 9.858 26.402 ( -0.598 4.182 -3.424) 5.438 27.429 ( 0.487 -1.746 1.817) 2.567 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 4.516 4.516 -4.516) 7.822 0.660 ( -1.801 -1.801 -1.201) 2.816 0.660 ( 0.200 0.200 2.802) 2.816 1.044 ( -1.670 -1.670 -4.393) 4.988 1.044 ( 2.372 2.372 3.691) 4.988 1.176 ( -0.176 -0.176 0.176) 0.305 1.342 ( -0.223 -0.223 -0.192) 0.369 1.342 ( 0.054 0.054 0.361) 0.369 1.428 ( -0.416 -0.416 0.416) 0.721 1.538 ( -1.797 -1.797 -0.028) 2.542 1.538 ( -0.580 -0.580 2.406) 2.542 1.853 ( -5.108 -5.108 3.390) 7.980 1.853 ( -3.963 -3.963 5.681) 7.980 1.921 ( 2.402 2.402 -2.402) 4.160 2.037 ( -7.250 -7.250 7.250) 12.558 4.804 ( -0.322 -0.322 0.322) 0.557 4.858 ( -0.416 -0.416 0.086) 0.595 4.858 ( -0.196 -0.196 0.527) 0.595 5.743 ( 3.781 3.781 -11.521) 12.702 5.743 ( 8.941 8.941 -1.201) 12.702 5.791 ( 4.967 4.967 -4.967) 8.603 6.365 ( -0.391 -0.391 -3.670) 3.711 6.365 ( 2.316 2.316 1.744) 3.711 6.409 ( 2.167 2.167 -2.167) 3.754 7.031 ( -2.930 -2.930 1.835) 4.531 7.031 ( -2.200 -2.200 3.294) 4.531 7.077 ( -2.229 -2.229 2.229) 3.861 10.174 ( -0.796 -0.796 0.796) 1.379 10.198 ( -1.184 -1.184 0.823) 1.866 10.198 ( -0.943 -0.943 1.304) 1.866 10.431 ( 1.010 1.010 -1.502) 2.073 10.431 ( 1.338 1.338 -0.847) 2.073 10.535 ( 1.889 1.889 -1.889) 3.271 10.604 ( 0.265 0.265 -3.089) 3.112 10.604 ( 2.148 2.148 0.677) 3.112 14.412 ( 0.424 0.424 -0.424) 0.734 14.451 ( -1.221 -1.221 -1.113) 2.054 14.451 ( 0.335 0.335 1.999) 2.054 15.243 ( 1.797 1.797 -1.797) 3.113 24.241 ( 1.779 1.779 -2.372) 3.458 24.241 ( 2.175 2.175 -1.582) 3.458 24.364 ( 2.723 2.723 -2.723) 4.717 24.735 ( -2.108 -2.108 2.108) 3.651 24.963 ( -3.684 -3.684 3.543) 6.301 24.963 ( -3.590 -3.590 3.731) 6.301 25.249 ( -0.308 -0.308 -2.142) 2.186 25.249 ( 1.326 1.326 1.124) 2.186 25.483 ( -4.871 -4.871 4.871) 8.437 26.321 ( 1.425 1.425 -7.297) 7.570 26.321 ( 5.340 5.340 0.533) 7.570 27.448 ( -1.381 -1.381 1.381) 2.393 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -4.140 -4.140 -4.140) 7.171 0.372 ( 2.050 2.050 2.050) 3.551 0.372 ( 2.090 2.090 2.090) 3.620 1.164 ( -0.046 -0.046 -0.046) 0.080 1.164 ( -0.045 -0.045 -0.045) 0.079 1.164 ( 0.092 0.092 0.092) 0.159 1.342 ( -0.000 -0.000 -0.000) 0.000 1.342 ( -0.000 -0.000 -0.000) 0.000 1.471 ( -0.000 -0.000 -0.000) 0.000 1.654 ( -1.317 -1.317 -1.317) 2.281 1.654 ( -1.292 -1.292 -1.292) 2.238 1.654 ( 2.609 2.609 2.609) 4.520 2.232 ( -1.591 -1.591 -1.591) 2.756 2.232 ( -1.561 -1.561 -1.561) 2.703 2.232 ( 3.152 3.152 3.152) 5.459 4.843 ( -0.287 -0.287 -0.287) 0.498 4.843 ( 0.142 0.142 0.142) 0.246 4.843 ( 0.145 0.145 0.145) 0.251 5.388 ( -0.000 -0.000 -0.000) 0.000 5.388 ( -0.000 -0.000 -0.000) 0.000 5.642 ( -0.000 -0.000 -0.000) 0.000 6.264 ( -1.352 -1.352 -1.352) 2.342 6.264 ( 0.669 0.669 0.669) 1.160 6.264 ( 0.682 0.682 0.682) 1.182 7.181 ( -0.127 -0.127 -0.127) 0.219 7.181 ( -0.124 -0.124 -0.124) 0.215 7.181 ( 0.251 0.251 0.251) 0.434 10.239 ( -0.494 -0.494 -0.494) 0.856 10.239 ( 0.245 0.245 0.245) 0.424 10.239 ( 0.250 0.250 0.250) 0.432 10.372 ( -0.000 -0.000 -0.000) 0.000 10.372 ( -0.000 -0.000 -0.000) 0.000 10.501 ( -1.254 -1.254 -1.254) 2.173 10.501 ( 0.621 0.621 0.621) 1.076 10.501 ( 0.633 0.633 0.633) 1.097 14.431 ( -1.720 -1.720 -1.720) 2.979 14.431 ( 0.852 0.852 0.852) 1.475 14.431 ( 0.868 0.868 0.868) 1.504 15.166 ( -0.000 -0.000 -0.000) 0.000 24.171 ( -0.444 -0.444 -0.444) 0.769 24.171 ( 0.220 0.220 0.220) 0.381 24.171 ( 0.224 0.224 0.224) 0.388 24.994 ( -3.373 -3.373 -3.373) 5.843 24.994 ( 1.670 1.670 1.670) 2.893 24.994 ( 1.703 1.703 1.703) 2.949 25.271 ( -0.000 -0.000 -0.000) 0.000 25.271 ( -0.000 -0.000 -0.000) 0.000 26.026 ( -5.766 -5.766 -5.766) 9.987 26.026 ( 2.855 2.855 2.855) 4.946 26.026 ( 2.911 2.911 2.911) 5.041 27.578 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.114 ( 8.967 -0.000 -0.000) 8.967 0.114 ( 8.967 -0.000 -0.000) 8.967 0.891 ( -2.776 0.000 0.000) 2.776 0.942 ( 1.247 -0.000 -0.000) 1.247 0.942 ( 1.247 -0.000 -0.000) 1.247 1.125 ( 2.334 -0.000 -0.000) 2.334 1.244 ( 6.696 -0.000 -0.000) 6.696 1.421 ( -0.547 0.000 0.000) 0.547 1.462 ( 2.786 -0.000 -0.000) 2.786 1.509 ( -4.028 0.000 0.000) 4.028 1.509 ( -4.028 0.000 0.000) 4.028 1.799 ( -3.117 0.000 0.000) 3.117 1.799 ( -3.117 0.000 0.000) 3.117 1.920 ( 3.068 -0.000 -0.000) 3.068 2.208 ( -2.814 0.000 0.000) 2.814 4.789 ( 0.579 -0.000 -0.000) 0.579 4.837 ( 1.095 -0.000 -0.000) 1.095 4.837 ( 1.095 -0.000 -0.000) 1.095 5.543 ( -0.211 0.000 0.000) 0.211 6.136 ( 0.873 -0.000 -0.000) 0.873 6.136 ( 0.873 -0.000 -0.000) 0.873 6.191 ( -0.066 0.000 0.000) 0.066 6.256 ( 0.420 -0.000 -0.000) 0.420 6.505 ( 1.265 -0.000 -0.000) 1.265 6.938 ( -0.319 0.000 0.000) 0.319 6.938 ( -0.319 0.000 0.000) 0.319 7.124 ( -0.811 0.000 0.000) 0.811 10.195 ( -1.551 0.000 0.000) 1.551 10.207 ( -1.580 0.000 0.000) 1.580 10.207 ( -1.580 0.000 0.000) 1.580 10.412 ( 1.455 -0.000 -0.000) 1.455 10.441 ( 1.724 -0.000 -0.000) 1.724 10.534 ( 1.564 -0.000 -0.000) 1.564 10.534 ( 1.564 -0.000 -0.000) 1.564 10.713 ( -0.620 0.000 0.000) 0.620 14.377 ( 1.294 -0.000 -0.000) 1.294 14.377 ( 1.294 -0.000 -0.000) 1.294 14.618 ( -5.366 0.000 0.000) 5.366 15.222 ( 2.811 -0.000 -0.000) 2.811 24.148 ( 5.515 -0.000 -0.000) 5.515 24.148 ( 5.515 -0.000 -0.000) 5.515 24.516 ( -1.522 0.000 0.000) 1.522 24.762 ( -4.297 0.000 0.000) 4.297 24.979 ( -5.452 0.000 0.000) 5.452 24.979 ( -5.452 0.000 0.000) 5.452 25.176 ( 2.460 -0.000 -0.000) 2.460 25.394 ( -2.360 0.000 0.000) 2.360 25.394 ( -2.360 0.000 0.000) 2.360 26.042 ( 12.724 -0.000 -0.000) 12.724 26.528 ( -1.888 0.000 0.000) 1.888 27.338 ( 3.740 -0.000 -0.000) 3.740 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 10.903 -4.577 -0.000) 11.825 0.415 ( 4.351 -12.395 -0.000) 13.137 0.771 ( -5.399 6.672 0.000) 8.582 0.950 ( 2.861 1.678 -0.000) 3.317 1.000 ( 2.528 -4.569 -0.000) 5.222 1.210 ( 3.958 -2.707 -0.000) 4.795 1.274 ( 0.712 2.748 0.000) 2.839 1.382 ( -0.444 3.128 0.000) 3.159 1.469 ( -1.568 -0.113 0.000) 1.572 1.498 ( -0.436 -2.306 -0.000) 2.347 1.507 ( -1.056 -3.105 -0.000) 3.279 1.747 ( -3.450 0.100 0.000) 3.452 1.775 ( -3.419 -3.652 0.000) 5.003 1.952 ( 2.539 1.246 -0.000) 2.829 2.095 ( -13.729 -2.565 0.000) 13.967 4.797 ( 0.131 -0.191 -0.000) 0.231 4.843 ( -0.076 -0.168 -0.000) 0.185 4.847 ( -0.351 -0.693 -0.000) 0.777 5.610 ( 10.144 1.432 -0.000) 10.245 6.000 ( 1.153 14.735 0.000) 14.780 6.130 ( 2.911 3.658 0.000) 4.675 6.239 ( 0.852 -2.399 -0.000) 2.546 6.340 ( 2.266 -5.204 -0.000) 5.676 6.492 ( 0.277 2.924 0.000) 2.937 6.938 ( -0.747 -0.933 -0.000) 1.195 6.960 ( -0.852 -3.548 -0.000) 3.649 7.093 ( -3.803 -0.733 0.000) 3.873 10.172 ( -1.404 -0.085 0.000) 1.407 10.185 ( -1.648 -0.491 0.000) 1.719 10.190 ( -1.755 -0.980 0.000) 2.010 10.434 ( 1.821 0.539 -0.000) 1.899 10.459 ( 1.518 0.951 -0.000) 1.792 10.556 ( 2.390 1.135 -0.000) 2.645 10.564 ( 2.692 0.232 -0.000) 2.702 10.687 ( -0.941 1.529 0.000) 1.795 14.386 ( 1.157 0.969 -0.000) 1.510 14.406 ( 1.125 -1.641 -0.000) 1.990 14.536 ( -4.896 0.557 0.000) 4.928 15.259 ( 3.004 1.020 -0.000) 3.172 24.222 ( 5.392 1.438 -0.000) 5.580 24.233 ( 5.502 0.139 -0.000) 5.504 24.477 ( -1.244 2.105 0.000) 2.445 24.714 ( -3.002 -0.927 0.000) 3.142 24.908 ( -5.631 -1.999 0.000) 5.975 24.923 ( -6.012 -3.428 0.000) 6.921 25.200 ( 2.647 0.951 -0.000) 2.812 25.341 ( -2.719 1.751 0.000) 3.234 25.391 ( -3.149 -4.253 -0.000) 5.292 26.217 ( 10.920 0.617 -0.000) 10.937 26.484 ( -0.814 3.053 0.000) 3.160 27.393 ( 1.874 -1.256 -0.000) 2.256 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 0.868 0.868 -0.000) 1.227 0.533 ( 2.058 2.058 -0.000) 2.911 0.587 ( 1.225 1.225 -0.000) 1.732 0.964 ( 2.241 2.241 -0.000) 3.170 1.139 ( -0.893 -0.893 0.000) 1.263 1.173 ( -0.024 -0.024 0.000) 0.033 1.313 ( 2.111 2.111 -0.000) 2.986 1.334 ( -1.037 -1.037 0.000) 1.467 1.450 ( -0.275 -0.275 0.000) 0.390 1.518 ( -0.517 -0.517 0.000) 0.731 1.527 ( -3.259 -3.259 0.000) 4.609 1.714 ( -1.830 -1.830 0.000) 2.588 1.794 ( -4.759 -4.759 0.000) 6.730 1.961 ( 2.072 2.072 -0.000) 2.931 1.973 ( -11.192 -11.192 0.000) 15.828 4.798 ( -0.008 -0.008 0.000) 0.011 4.844 ( -0.709 -0.709 0.000) 1.002 4.849 ( -0.995 -0.995 0.000) 1.407 5.766 ( 9.100 9.100 -0.000) 12.869 5.805 ( 8.213 8.213 -0.000) 11.614 6.125 ( 3.751 3.751 -0.000) 5.304 6.266 ( -0.211 -0.211 0.000) 0.299 6.432 ( 2.159 2.159 -0.000) 3.053 6.437 ( -0.655 -0.655 0.000) 0.926 6.940 ( -1.080 -1.080 0.000) 1.528 6.993 ( -2.580 -2.580 0.000) 3.649 7.057 ( -3.429 -3.429 0.000) 4.849 10.161 ( -0.817 -0.817 0.000) 1.156 10.176 ( -1.176 -1.176 0.000) 1.663 10.184 ( -1.500 -1.500 0.000) 2.121 10.445 ( 1.453 1.453 -0.000) 2.055 10.461 ( 1.298 1.298 -0.000) 1.835 10.566 ( 2.175 2.175 -0.000) 3.076 10.591 ( 2.099 2.099 -0.000) 2.969 10.660 ( 0.087 0.087 -0.000) 0.123 14.387 ( 1.152 1.152 -0.000) 1.629 14.453 ( -1.067 -1.067 0.000) 1.509 14.468 ( -1.473 -1.473 0.000) 2.083 15.275 ( 2.256 2.256 -0.000) 3.191 24.254 ( 3.793 3.793 -0.000) 5.365 24.282 ( 3.097 3.097 -0.000) 4.379 24.442 ( 0.555 0.555 -0.000) 0.784 24.699 ( -1.862 -1.862 0.000) 2.633 24.881 ( -4.723 -4.723 0.000) 6.679 24.902 ( -4.814 -4.814 0.000) 6.808 25.229 ( 0.743 0.743 -0.000) 1.051 25.289 ( 0.391 0.391 -0.000) 0.553 25.403 ( -4.250 -4.250 0.000) 6.010 26.313 ( 5.591 5.591 -0.000) 7.907 26.437 ( 1.828 1.828 -0.000) 2.585 27.418 ( -0.259 -0.259 0.000) 0.366 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 7.660 -0.532 0.532) 7.697 0.554 ( 5.396 -4.909 4.909) 8.793 0.669 ( -4.977 2.747 -2.747) 6.313 1.013 ( 3.371 -1.018 1.018) 3.665 1.040 ( 2.841 -2.867 2.867) 4.951 1.209 ( -5.708 2.728 -2.728) 6.889 1.297 ( 4.106 -1.903 1.903) 4.910 1.370 ( -1.049 1.576 -1.576) 2.464 1.429 ( -1.825 -0.008 0.008) 1.825 1.504 ( -1.571 -1.929 1.929) 3.148 1.507 ( -0.357 -0.263 0.263) 0.515 1.730 ( -2.673 -3.113 3.113) 5.150 1.733 ( -3.340 -2.764 2.764) 5.142 1.884 ( -14.718 -3.207 3.207) 15.401 1.977 ( 2.096 1.293 -1.293) 2.781 4.798 ( -0.173 -0.112 0.112) 0.235 4.839 ( -1.040 -0.727 0.727) 1.463 4.839 ( -1.103 -0.781 0.781) 1.560 5.798 ( 15.673 1.346 -1.346) 15.788 6.005 ( 1.497 8.177 -8.177) 11.661 6.021 ( 2.543 8.436 -8.436) 12.198 6.327 ( 3.269 -2.377 2.377) 4.689 6.387 ( 1.036 -1.973 1.973) 2.976 6.466 ( -0.864 2.168 -2.168) 3.185 6.951 ( -1.302 -2.144 2.144) 3.300 6.955 ( -1.073 -2.333 2.333) 3.469 7.029 ( -5.146 -1.099 1.099) 5.375 10.156 ( -1.032 -0.390 0.390) 1.170 10.168 ( -1.318 -0.749 0.749) 1.691 10.171 ( -1.516 -0.789 0.789) 1.882 10.457 ( 1.908 0.686 -0.686) 2.140 10.470 ( 1.118 1.119 -1.119) 1.938 10.585 ( 2.516 1.305 -1.305) 3.120 10.607 ( 2.840 -0.056 0.056) 2.841 10.659 ( -1.130 1.410 -1.410) 2.292 14.410 ( 0.960 -0.230 0.230) 1.014 14.419 ( 0.773 -0.839 0.839) 1.416 14.468 ( -3.646 0.447 -0.447) 3.700 15.292 ( 2.569 1.332 -1.332) 3.186 24.295 ( 4.692 1.658 -1.658) 5.245 24.298 ( 4.867 1.553 -1.553) 5.340 24.441 ( -0.411 2.220 -2.220) 3.167 24.686 ( -1.953 -1.146 1.146) 2.538 24.850 ( -5.621 -3.315 3.315) 7.319 24.855 ( -5.762 -3.343 3.343) 7.454 25.236 ( 2.597 -0.077 0.077) 2.600 25.294 ( -2.071 1.336 -1.336) 2.803 25.368 ( -3.355 -2.933 2.933) 5.334 26.355 ( 8.117 0.826 -0.826) 8.200 26.452 ( -0.316 3.202 -3.202) 4.539 27.417 ( 0.366 -0.672 0.672) 1.018 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 11.674 -0.000 -0.000) 11.674 0.449 ( 11.674 -0.000 -0.000) 11.674 0.748 ( -4.995 0.000 0.000) 4.995 0.982 ( 0.643 -0.000 -0.000) 0.643 0.982 ( 0.643 -0.000 -0.000) 0.643 1.263 ( -6.986 0.000 0.000) 6.986 1.268 ( 5.914 -0.000 -0.000) 5.914 1.423 ( -1.626 0.000 0.000) 1.626 1.423 ( -1.626 0.000 0.000) 1.626 1.436 ( 1.173 -0.000 -0.000) 1.173 1.510 ( -0.269 0.000 0.000) 0.269 1.692 ( -3.715 0.000 0.000) 3.715 1.692 ( -3.715 0.000 0.000) 3.715 1.835 ( -15.912 0.000 0.000) 15.912 1.996 ( 2.006 -0.000 -0.000) 2.006 4.796 ( -0.032 0.000 0.000) 0.032 4.826 ( -1.492 0.000 0.000) 1.492 4.826 ( -1.492 0.000 0.000) 1.492 5.821 ( 15.657 -0.000 -0.000) 15.657 6.193 ( 0.143 -0.000 -0.000) 0.143 6.230 ( 4.557 -0.000 -0.000) 4.557 6.230 ( 4.557 -0.000 -0.000) 4.557 6.275 ( 0.809 -0.000 -0.000) 0.809 6.505 ( -1.948 0.000 0.000) 1.948 6.918 ( -1.007 0.000 0.000) 1.007 6.918 ( -1.007 0.000 0.000) 1.007 7.012 ( -5.770 0.000 0.000) 5.770 10.152 ( -1.219 0.000 0.000) 1.219 10.157 ( -1.506 0.000 0.000) 1.506 10.157 ( -1.506 0.000 0.000) 1.506 10.468 ( 2.076 -0.000 -0.000) 2.076 10.488 ( 1.280 -0.000 -0.000) 1.280 10.605 ( 2.671 -0.000 -0.000) 2.671 10.605 ( 2.671 -0.000 -0.000) 2.671 10.681 ( -1.372 0.000 0.000) 1.372 14.406 ( 0.634 -0.000 -0.000) 0.634 14.406 ( 0.634 -0.000 -0.000) 0.634 14.474 ( -3.796 0.000 0.000) 3.796 15.313 ( 2.874 -0.000 -0.000) 2.874 24.323 ( 6.131 -0.000 -0.000) 6.131 24.323 ( 6.131 -0.000 -0.000) 6.131 24.479 ( -0.897 0.000 0.000) 0.897 24.669 ( -2.005 0.000 0.000) 2.005 24.796 ( -6.774 0.000 0.000) 6.774 24.796 ( -6.774 0.000 0.000) 6.774 25.245 ( 1.965 -0.000 -0.000) 1.965 25.316 ( -2.393 0.000 0.000) 2.393 25.316 ( -2.393 0.000 0.000) 2.393 26.368 ( 8.416 -0.000 -0.000) 8.416 26.501 ( -0.249 0.000 0.000) 0.249 27.407 ( 1.122 -0.000 -0.000) 1.122 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.601 3.601 -0.000) 5.093 0.613 ( 2.862 2.862 -0.000) 4.047 0.637 ( 1.667 1.667 -0.000) 2.358 0.987 ( -0.342 -0.342 0.000) 0.483 1.068 ( -3.988 -3.988 0.000) 5.640 1.096 ( -5.643 -5.643 0.000) 7.981 1.345 ( 2.152 2.152 -0.000) 3.044 1.373 ( 1.803 1.803 -0.000) 2.549 1.417 ( -1.127 -1.127 0.000) 1.594 1.474 ( -0.751 -0.751 0.000) 1.062 1.493 ( -1.046 -1.046 0.000) 1.479 1.657 ( -1.840 -1.840 0.000) 2.603 1.672 ( -3.098 -3.098 0.000) 4.382 1.702 ( -5.930 -5.930 0.000) 8.386 2.011 ( 1.164 1.164 -0.000) 1.646 4.795 ( -0.086 -0.086 0.000) 0.122 4.813 ( -1.115 -1.115 0.000) 1.577 4.814 ( -1.167 -1.167 0.000) 1.651 6.032 ( 8.182 8.182 -0.000) 11.572 6.063 ( 8.307 8.307 -0.000) 11.748 6.226 ( 2.351 2.351 -0.000) 3.325 6.278 ( 1.515 1.515 -0.000) 2.143 6.393 ( -2.468 -2.468 0.000) 3.491 6.449 ( -1.398 -1.398 0.000) 1.977 6.910 ( -0.846 -0.846 0.000) 1.197 6.924 ( -1.796 -1.796 0.000) 2.539 6.951 ( -3.245 -3.245 0.000) 4.590 10.141 ( -0.538 -0.538 0.000) 0.761 10.145 ( -0.818 -0.818 0.000) 1.157 10.147 ( -0.936 -0.936 0.000) 1.324 10.488 ( 1.251 1.251 -0.000) 1.769 10.494 ( 0.884 0.884 -0.000) 1.250 10.626 ( 1.638 1.638 -0.000) 2.317 10.638 ( 0.999 0.999 -0.000) 1.413 10.657 ( -0.217 -0.217 0.000) 0.307 14.410 ( 0.405 0.405 -0.000) 0.573 14.426 ( -0.697 -0.697 0.000) 0.986 14.430 ( -0.983 -0.983 0.000) 1.390 15.336 ( 1.632 1.632 -0.000) 2.308 24.376 ( 4.252 4.252 -0.000) 6.014 24.386 ( 3.727 3.727 -0.000) 5.271 24.458 ( 0.443 0.443 -0.000) 0.627 24.655 ( -1.034 -1.034 0.000) 1.463 24.737 ( -4.756 -4.756 0.000) 6.726 24.743 ( -5.256 -5.256 0.000) 7.433 25.261 ( 1.018 1.018 -0.000) 1.440 25.288 ( -0.411 -0.411 0.000) 0.581 25.305 ( -2.112 -2.112 0.000) 2.987 26.448 ( 3.302 3.302 -0.000) 4.670 26.482 ( 1.104 1.104 -0.000) 1.561 27.417 ( 0.153 0.153 -0.000) 0.217 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 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 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -0.000 0.000 0.000) 0.000 0.664 ( -0.000 0.000 0.000) 0.000 0.664 ( -0.000 0.000 0.000) 0.000 0.974 ( -0.000 0.000 0.000) 0.000 0.974 ( -0.000 0.000 0.000) 0.000 0.974 ( -0.000 0.000 0.000) 0.000 1.404 ( 0.000 -0.000 -0.000) 0.000 1.404 ( -0.000 0.000 0.000) 0.000 1.404 ( -0.000 0.000 0.000) 0.000 1.461 ( -0.000 0.000 0.000) 0.000 1.461 ( -0.000 0.000 0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 2.028 ( -0.000 0.000 0.000) 0.000 4.794 ( -0.000 0.000 0.000) 0.000 4.794 ( -0.000 0.000 0.000) 0.000 4.794 ( -0.000 0.000 0.000) 0.000 6.196 ( -0.000 0.000 0.000) 0.000 6.196 ( -0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.317 ( -0.000 0.000 0.000) 0.000 6.317 ( -0.000 0.000 0.000) 0.000 6.359 ( 0.000 -0.000 -0.000) 0.000 6.897 ( -0.000 0.000 0.000) 0.000 6.897 ( -0.000 0.000 0.000) 0.000 6.897 ( -0.000 0.000 0.000) 0.000 10.132 ( -0.000 0.000 0.000) 0.000 10.132 ( -0.000 0.000 0.000) 0.000 10.132 ( -0.000 0.000 0.000) 0.000 10.508 ( -0.000 0.000 0.000) 0.000 10.508 ( -0.000 0.000 0.000) 0.000 10.652 ( -0.000 0.000 0.000) 0.000 10.652 ( -0.000 0.000 0.000) 0.000 10.652 ( -0.000 0.000 0.000) 0.000 14.415 ( -0.000 0.000 0.000) 0.000 14.415 ( -0.000 0.000 0.000) 0.000 14.415 ( -0.000 0.000 0.000) 0.000 15.361 ( -0.000 0.000 0.000) 0.000 24.465 ( -0.000 -0.000 0.000) 0.000 24.465 ( 0.000 0.000 -0.000) 0.000 24.465 ( -0.000 0.000 0.000) 0.000 24.640 ( 0.000 0.000 0.000) 0.000 24.640 ( -0.000 0.000 0.000) 0.000 24.640 ( -0.000 0.000 0.000) 0.000 25.277 ( -0.000 0.000 0.000) 0.000 25.277 ( -0.000 0.000 0.000) 0.000 25.277 ( -0.000 0.000 0.000) 0.000 26.499 ( -0.000 0.000 0.000) 0.000 26.499 ( -0.000 0.000 0.000) 0.000 27.421 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26112 10.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/26112 20.0 0.084 0.084 0.084 0.000 -0.000 -0.000 3/26112 30.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/26112 40.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/26112 50.0 0.095 0.095 0.095 0.000 -0.000 -0.000 3/26112 60.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/26112 70.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/26112 80.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/26112 90.0 0.118 0.118 0.118 0.000 -0.000 -0.000 3/26112 100.0 0.118 0.118 0.118 0.000 -0.000 -0.000 3/26112 110.0 0.117 0.117 0.117 0.000 -0.000 -0.000 3/26112 120.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/26112 130.0 0.114 0.114 0.114 0.000 -0.000 -0.000 3/26112 140.0 0.112 0.112 0.112 0.000 -0.000 -0.000 3/26112 150.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/26112 160.0 0.107 0.107 0.107 0.000 -0.000 -0.000 3/26112 170.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/26112 180.0 0.102 0.102 0.102 0.000 -0.000 -0.000 3/26112 190.0 0.100 0.100 0.100 0.000 -0.000 -0.000 3/26112 200.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/26112 210.0 0.096 0.096 0.096 0.000 -0.000 -0.000 3/26112 220.0 0.094 0.094 0.094 0.000 -0.000 -0.000 3/26112 230.0 0.093 0.093 0.093 0.000 -0.000 -0.000 3/26112 240.0 0.091 0.091 0.091 0.000 -0.000 -0.000 3/26112 250.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/26112 260.0 0.088 0.088 0.088 0.000 -0.000 -0.000 3/26112 270.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/26112 280.0 0.085 0.085 0.085 0.000 -0.000 -0.000 3/26112 290.0 0.083 0.083 0.083 0.000 -0.000 -0.000 3/26112 300.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/26112 310.0 0.080 0.080 0.080 0.000 -0.000 -0.000 3/26112 320.0 0.079 0.079 0.079 0.000 -0.000 -0.000 3/26112 330.0 0.078 0.078 0.078 0.000 -0.000 -0.000 3/26112 340.0 0.077 0.077 0.077 0.000 -0.000 -0.000 3/26112 350.0 0.075 0.075 0.075 0.000 -0.000 -0.000 3/26112 360.0 0.074 0.074 0.074 0.000 -0.000 -0.000 3/26112 370.0 0.073 0.073 0.073 0.000 -0.000 -0.000 3/26112 380.0 0.072 0.072 0.072 0.000 -0.000 -0.000 3/26112 390.0 0.071 0.071 0.071 0.000 -0.000 -0.000 3/26112 400.0 0.070 0.070 0.070 0.000 -0.000 -0.000 3/26112 410.0 0.069 0.069 0.069 0.000 -0.000 -0.000 3/26112 420.0 0.068 0.068 0.068 0.000 -0.000 -0.000 3/26112 430.0 0.067 0.067 0.067 0.000 -0.000 -0.000 3/26112 440.0 0.066 0.066 0.066 0.000 -0.000 -0.000 3/26112 450.0 0.065 0.065 0.065 0.000 -0.000 -0.000 3/26112 460.0 0.064 0.064 0.064 0.000 -0.000 -0.000 3/26112 470.0 0.063 0.063 0.063 0.000 -0.000 -0.000 3/26112 480.0 0.062 0.062 0.062 0.000 -0.000 -0.000 3/26112 490.0 0.061 0.061 0.061 0.000 -0.000 -0.000 3/26112 500.0 0.061 0.061 0.061 0.000 -0.000 -0.000 3/26112 510.0 0.060 0.060 0.060 0.000 -0.000 -0.000 3/26112 520.0 0.059 0.059 0.059 0.000 -0.000 -0.000 3/26112 530.0 0.058 0.058 0.058 0.000 -0.000 -0.000 3/26112 540.0 0.057 0.057 0.057 0.000 -0.000 -0.000 3/26112 550.0 0.057 0.057 0.057 0.000 -0.000 -0.000 3/26112 560.0 0.056 0.056 0.056 0.000 -0.000 -0.000 3/26112 570.0 0.055 0.055 0.055 0.000 -0.000 -0.000 3/26112 580.0 0.054 0.054 0.054 0.000 -0.000 -0.000 3/26112 590.0 0.054 0.054 0.054 0.000 -0.000 -0.000 3/26112 600.0 0.053 0.053 0.053 0.000 -0.000 -0.000 3/26112 610.0 0.052 0.052 0.052 0.000 -0.000 -0.000 3/26112 620.0 0.052 0.052 0.052 0.000 -0.000 -0.000 3/26112 630.0 0.051 0.051 0.051 0.000 -0.000 -0.000 3/26112 640.0 0.050 0.050 0.050 0.000 -0.000 -0.000 3/26112 650.0 0.050 0.050 0.050 0.000 -0.000 -0.000 3/26112 660.0 0.049 0.049 0.049 0.000 -0.000 -0.000 3/26112 670.0 0.049 0.049 0.049 0.000 -0.000 -0.000 3/26112 680.0 0.048 0.048 0.048 0.000 -0.000 -0.000 3/26112 690.0 0.048 0.048 0.048 0.000 -0.000 -0.000 3/26112 700.0 0.047 0.047 0.047 0.000 -0.000 -0.000 3/26112 710.0 0.046 0.046 0.046 0.000 -0.000 -0.000 3/26112 720.0 0.046 0.046 0.046 0.000 -0.000 -0.000 3/26112 730.0 0.045 0.045 0.045 0.000 -0.000 -0.000 3/26112 740.0 0.045 0.045 0.045 0.000 -0.000 -0.000 3/26112 750.0 0.044 0.044 0.044 0.000 -0.000 -0.000 3/26112 760.0 0.044 0.044 0.044 0.000 -0.000 -0.000 3/26112 770.0 0.043 0.043 0.043 0.000 -0.000 -0.000 3/26112 780.0 0.043 0.043 0.043 0.000 -0.000 -0.000 3/26112 790.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/26112 800.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/26112 810.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/26112 820.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/26112 830.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/26112 840.0 0.040 0.040 0.040 0.000 -0.000 -0.000 3/26112 850.0 0.040 0.040 0.040 0.000 -0.000 -0.000 3/26112 860.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/26112 870.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/26112 880.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/26112 890.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/26112 900.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/26112 910.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/26112 920.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/26112 930.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/26112 940.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/26112 950.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/26112 960.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/26112 970.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/26112 980.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/26112 990.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/26112 1000.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/26112 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:17:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|