----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:21:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 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 -4.186059210000000 4.186059210000000 4.186059210000000 b 4.186059210000000 -4.186059210000000 4.186059210000000 c 4.186059210000000 4.186059210000000 -4.186059210000000 Atomic positions (fractional): *1 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 2 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 3 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 4 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 5 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 6 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 *7 F 0.30710171360551 0.59440165344884 0.00000000000000 18.998 8 F 0.40559834655116 0.40559834655116 0.71270006015667 18.998 9 F 0.59440165344884 0.30710171360551 0.00000000000000 18.998 10 F 0.69289828639449 0.28729993984333 0.69289828639449 18.998 11 F 0.30710171360551 0.00000000000000 0.59440165344884 18.998 12 F 0.40559834655116 0.71270006015667 0.40559834655116 18.998 13 F 0.00000000000000 0.30710171360551 0.59440165344884 18.998 14 F 0.00000000000000 0.59440165344884 0.30710171360551 18.998 15 F 0.71270006015667 0.40559834655116 0.40559834655116 18.998 16 F 0.59440165344884 0.00000000000000 0.30710171360551 18.998 17 F 0.28729993984333 0.69289828639449 0.69289828639449 18.998 18 F 0.69289828639449 0.69289828639449 0.28729993984333 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.372118420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.372118420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.372118420000000 Atomic positions (fractional): *1 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 2 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 2 3 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 3 4 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 4 5 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 7 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 8 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 2 9 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 10 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 4 11 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 5 12 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 6 *13 F 0.14364996992167 0.85635003007833 0.45075168352717 18.998 > 7 14 F 0.35635003007833 0.35635003007833 0.04924831647283 18.998 > 8 15 F 0.85635003007833 0.14364996992167 0.45075168352717 18.998 > 9 16 F 0.14364996992167 0.54924831647283 0.14364996992167 18.998 > 10 17 F 0.14364996992167 0.45075168352717 0.85635003007833 18.998 > 11 18 F 0.85635003007833 0.54924831647283 0.85635003007833 18.998 > 12 19 F 0.45075168352717 0.14364996992167 0.85635003007833 18.998 > 13 20 F 0.95075168352717 0.35635003007833 0.64364996992167 18.998 > 14 21 F 0.54924831647283 0.85635003007833 0.85635003007833 18.998 > 15 22 F 0.35635003007833 0.95075168352717 0.64364996992167 18.998 > 16 23 F 0.54924831647283 0.14364996992167 0.14364996992167 18.998 > 17 24 F 0.14364996992167 0.14364996992167 0.54924831647283 18.998 > 18 25 F 0.64364996992167 0.35635003007833 0.95075168352717 18.998 > 7 26 F 0.85635003007833 0.85635003007833 0.54924831647283 18.998 > 8 27 F 0.35635003007833 0.64364996992167 0.95075168352717 18.998 > 9 28 F 0.64364996992167 0.04924831647283 0.64364996992167 18.998 > 10 29 F 0.64364996992167 0.95075168352717 0.35635003007833 18.998 > 11 30 F 0.35635003007833 0.04924831647283 0.35635003007833 18.998 > 12 31 F 0.95075168352717 0.64364996992167 0.35635003007833 18.998 > 13 32 F 0.45075168352717 0.85635003007833 0.14364996992167 18.998 > 14 33 F 0.04924831647283 0.35635003007833 0.35635003007833 18.998 > 15 34 F 0.85635003007833 0.45075168352717 0.14364996992167 18.998 > 16 35 F 0.04924831647283 0.64364996992167 0.64364996992167 18.998 > 17 36 F 0.64364996992167 0.64364996992167 0.04924831647283 18.998 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.372118420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.372118420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.372118420000000 Atomic positions (fractional): *1 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 2 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 2 3 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 3 4 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 4 5 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 7 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 8 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 2 9 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 10 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 4 11 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 5 12 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 6 *13 F 0.14364996992167 0.85635003007833 0.45075168352717 18.998 > 7 14 F 0.35635003007833 0.35635003007833 0.04924831647283 18.998 > 8 15 F 0.85635003007833 0.14364996992167 0.45075168352717 18.998 > 9 16 F 0.14364996992167 0.54924831647283 0.14364996992167 18.998 > 10 17 F 0.14364996992167 0.45075168352717 0.85635003007833 18.998 > 11 18 F 0.85635003007833 0.54924831647283 0.85635003007833 18.998 > 12 19 F 0.45075168352717 0.14364996992167 0.85635003007833 18.998 > 13 20 F 0.95075168352717 0.35635003007833 0.64364996992167 18.998 > 14 21 F 0.54924831647283 0.85635003007833 0.85635003007833 18.998 > 15 22 F 0.35635003007833 0.95075168352717 0.64364996992167 18.998 > 16 23 F 0.54924831647283 0.14364996992167 0.14364996992167 18.998 > 17 24 F 0.14364996992167 0.14364996992167 0.54924831647283 18.998 > 18 25 F 0.64364996992167 0.35635003007833 0.95075168352717 18.998 > 7 26 F 0.85635003007833 0.85635003007833 0.54924831647283 18.998 > 8 27 F 0.35635003007833 0.64364996992167 0.95075168352717 18.998 > 9 28 F 0.64364996992167 0.04924831647283 0.64364996992167 18.998 > 10 29 F 0.64364996992167 0.95075168352717 0.35635003007833 18.998 > 11 30 F 0.35635003007833 0.04924831647283 0.35635003007833 18.998 > 12 31 F 0.95075168352717 0.64364996992167 0.35635003007833 18.998 > 13 32 F 0.45075168352717 0.85635003007833 0.14364996992167 18.998 > 14 33 F 0.04924831647283 0.35635003007833 0.35635003007833 18.998 > 15 34 F 0.85635003007833 0.45075168352717 0.14364996992167 18.998 > 16 35 F 0.04924831647283 0.64364996992167 0.64364996992167 18.998 > 17 36 F 0.64364996992167 0.64364996992167 0.04924831647283 18.998 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.5487830 0.0000000 0.0000000 0.0000000 1.5487830 0.0000000 0.0000000 0.0000000 1.5487830 -------------------------- Born effective charges -------------------------- 1 Be 1.9646667 0.0000000 -0.0000000 0.0000000 1.6930503 0.0928546 -0.0000000 -0.0928546 1.6930503 2 Be 1.6930503 0.0000000 0.0928546 0.0000000 1.9646667 0.0000000 -0.0928546 0.0000000 1.6930503 3 Be 1.6930503 0.0928546 -0.0000000 -0.0928546 1.6930503 0.0000000 -0.0000000 0.0000000 1.9646667 4 Be 1.6930503 0.0000000 -0.0928546 0.0000000 1.9646667 0.0000000 0.0928546 0.0000000 1.6930503 5 Be 1.9646667 0.0000000 -0.0000000 0.0000000 1.6930503 -0.0928546 -0.0000000 0.0928546 1.6930503 6 Be 1.6930503 -0.0928546 -0.0000000 0.0928546 1.6930503 0.0000000 -0.0000000 0.0000000 1.9646667 7 F -1.0534278 -0.4554780 0.0322948 -0.4554780 -1.0534278 -0.0322948 0.0180385 -0.0180385 -0.5685280 8 F -1.0534278 0.4554780 0.0322948 0.4554780 -1.0534278 0.0322948 0.0180385 0.0180385 -0.5685280 9 F -1.0534278 -0.4554780 -0.0322948 -0.4554780 -1.0534278 0.0322948 -0.0180385 0.0180385 -0.5685280 10 F -1.0534278 -0.0322948 0.4554780 -0.0180385 -0.5685280 -0.0180385 0.4554780 -0.0322948 -1.0534278 11 F -1.0534278 0.0322948 -0.4554780 0.0180385 -0.5685280 -0.0180385 -0.4554780 -0.0322948 -1.0534278 12 F -1.0534278 0.0322948 0.4554780 0.0180385 -0.5685280 0.0180385 0.4554780 0.0322948 -1.0534278 13 F -0.5685280 0.0180385 -0.0180385 0.0322948 -1.0534278 -0.4554780 -0.0322948 -0.4554780 -1.0534278 14 F -0.5685280 -0.0180385 0.0180385 -0.0322948 -1.0534278 -0.4554780 0.0322948 -0.4554780 -1.0534278 15 F -0.5685280 0.0180385 0.0180385 0.0322948 -1.0534278 0.4554780 0.0322948 0.4554780 -1.0534278 16 F -1.0534278 -0.0322948 -0.4554780 -0.0180385 -0.5685280 0.0180385 -0.4554780 0.0322948 -1.0534278 17 F -0.5685280 -0.0180385 -0.0180385 -0.0322948 -1.0534278 0.4554780 -0.0322948 0.4554780 -1.0534278 18 F -1.0534278 0.4554780 -0.0322948 0.4554780 -1.0534278 -0.0322948 -0.0180385 -0.0180385 -0.5685280 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 3699/3699 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 146 Number of blocks in projector: 146 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (146, 138), data: False |-- (58, 54), data: True |-- (88, 84), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.046 Solver_block: 160 / 160 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.059 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 108/108 Permutation basis: 3699/3699 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 146 Number of blocks in projector: 146 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (146, 138), data: False |-- (58, 54), data: True |-- (88, 84), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 17:21:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:21:07]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 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 -4.186059210000000 4.186059210000000 4.186059210000000 b 4.186059210000000 -4.186059210000000 4.186059210000000 c 4.186059210000000 4.186059210000000 -4.186059210000000 Atomic positions (fractional): 1 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 2 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 3 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 4 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 5 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 6 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 7 F 0.30710171360551 0.59440165344884 0.00000000000000 18.998 8 F 0.40559834655116 0.40559834655116 0.71270006015667 18.998 9 F 0.59440165344884 0.30710171360551 0.00000000000000 18.998 10 F 0.69289828639449 0.28729993984333 0.69289828639449 18.998 11 F 0.30710171360551 0.00000000000000 0.59440165344884 18.998 12 F 0.40559834655116 0.71270006015667 0.40559834655116 18.998 13 F 0.00000000000000 0.30710171360551 0.59440165344884 18.998 14 F 0.00000000000000 0.59440165344884 0.30710171360551 18.998 15 F 0.71270006015667 0.40559834655116 0.40559834655116 18.998 16 F 0.59440165344884 0.00000000000000 0.30710171360551 18.998 17 F 0.28729993984333 0.69289828639449 0.69289828639449 18.998 18 F 0.69289828639449 0.69289828639449 0.28729993984333 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.372118420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.372118420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.372118420000000 Atomic positions (fractional): 1 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 2 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 2 3 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 3 4 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 4 5 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 7 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 8 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 2 9 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 10 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 4 11 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 5 12 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 6 13 F 0.14364996992167 0.85635003007833 0.45075168352717 18.998 > 13 14 F 0.35635003007833 0.35635003007833 0.04924831647283 18.998 > 14 15 F 0.85635003007833 0.14364996992167 0.45075168352717 18.998 > 15 16 F 0.14364996992167 0.54924831647283 0.14364996992167 18.998 > 16 17 F 0.14364996992167 0.45075168352717 0.85635003007833 18.998 > 17 18 F 0.85635003007833 0.54924831647283 0.85635003007833 18.998 > 18 19 F 0.45075168352717 0.14364996992167 0.85635003007833 18.998 > 19 20 F 0.95075168352717 0.35635003007833 0.64364996992167 18.998 > 20 21 F 0.54924831647283 0.85635003007833 0.85635003007833 18.998 > 21 22 F 0.35635003007833 0.95075168352717 0.64364996992167 18.998 > 22 23 F 0.54924831647283 0.14364996992167 0.14364996992167 18.998 > 23 24 F 0.14364996992167 0.14364996992167 0.54924831647283 18.998 > 24 25 F 0.64364996992167 0.35635003007833 0.95075168352717 18.998 > 13 26 F 0.85635003007833 0.85635003007833 0.54924831647283 18.998 > 14 27 F 0.35635003007833 0.64364996992167 0.95075168352717 18.998 > 15 28 F 0.64364996992167 0.04924831647283 0.64364996992167 18.998 > 16 29 F 0.64364996992167 0.95075168352717 0.35635003007833 18.998 > 17 30 F 0.35635003007833 0.04924831647283 0.35635003007833 18.998 > 18 31 F 0.95075168352717 0.64364996992167 0.35635003007833 18.998 > 19 32 F 0.45075168352717 0.85635003007833 0.14364996992167 18.998 > 20 33 F 0.04924831647283 0.35635003007833 0.35635003007833 18.998 > 21 34 F 0.85635003007833 0.45075168352717 0.14364996992167 18.998 > 22 35 F 0.04924831647283 0.64364996992167 0.64364996992167 18.998 > 23 36 F 0.64364996992167 0.64364996992167 0.04924831647283 18.998 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.5487830 0.0000000 0.0000000 0.0000000 1.5487830 0.0000000 0.0000000 0.0000000 1.5487830 -------------------------- Born effective charges -------------------------- 1 Be 1.9646667 0.0000000 -0.0000000 0.0000000 1.6930503 0.0928546 -0.0000000 -0.0928546 1.6930503 2 Be 1.6930503 0.0000000 0.0928546 0.0000000 1.9646667 0.0000000 -0.0928546 0.0000000 1.6930503 3 Be 1.6930503 0.0928546 -0.0000000 -0.0928546 1.6930503 0.0000000 -0.0000000 0.0000000 1.9646667 4 Be 1.6930503 0.0000000 -0.0928546 0.0000000 1.9646667 0.0000000 0.0928546 0.0000000 1.6930503 5 Be 1.9646667 0.0000000 -0.0000000 0.0000000 1.6930503 -0.0928546 -0.0000000 0.0928546 1.6930503 6 Be 1.6930503 -0.0928546 -0.0000000 0.0928546 1.6930503 0.0000000 -0.0000000 0.0000000 1.9646667 7 F -1.0534278 -0.4554780 0.0322948 -0.4554780 -1.0534278 -0.0322948 0.0180385 -0.0180385 -0.5685280 8 F -1.0534278 0.4554780 0.0322948 0.4554780 -1.0534278 0.0322948 0.0180385 0.0180385 -0.5685280 9 F -1.0534278 -0.4554780 -0.0322948 -0.4554780 -1.0534278 0.0322948 -0.0180385 0.0180385 -0.5685280 10 F -1.0534278 -0.0322948 0.4554780 -0.0180385 -0.5685280 -0.0180385 0.4554780 -0.0322948 -1.0534278 11 F -1.0534278 0.0322948 -0.4554780 0.0180385 -0.5685280 -0.0180385 -0.4554780 -0.0322948 -1.0534278 12 F -1.0534278 0.0322948 0.4554780 0.0180385 -0.5685280 0.0180385 0.4554780 0.0322948 -1.0534278 13 F -0.5685280 0.0180385 -0.0180385 0.0322948 -1.0534278 -0.4554780 -0.0322948 -0.4554780 -1.0534278 14 F -0.5685280 -0.0180385 0.0180385 -0.0322948 -1.0534278 -0.4554780 0.0322948 -0.4554780 -1.0534278 15 F -0.5685280 0.0180385 0.0180385 0.0322948 -1.0534278 0.4554780 0.0322948 0.4554780 -1.0534278 16 F -1.0534278 -0.0322948 -0.4554780 -0.0180385 -0.5685280 0.0180385 -0.4554780 0.0322948 -1.0534278 17 F -0.5685280 -0.0180385 -0.0180385 -0.0322948 -1.0534278 0.4554780 -0.0322948 0.4554780 -1.0534278 18 F -1.0534278 0.4554780 -0.0322948 0.4554780 -1.0534278 -0.0322948 -0.0180385 -0.0180385 -0.5685280 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:21:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:21:09]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 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 -4.186059210000000 4.186059210000000 4.186059210000000 b 4.186059210000000 -4.186059210000000 4.186059210000000 c 4.186059210000000 4.186059210000000 -4.186059210000000 Atomic positions (fractional): 1 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 2 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 3 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 4 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 5 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 6 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 7 F 0.30710171360551 0.59440165344884 0.00000000000000 18.998 8 F 0.40559834655116 0.40559834655116 0.71270006015667 18.998 9 F 0.59440165344884 0.30710171360551 0.00000000000000 18.998 10 F 0.69289828639449 0.28729993984333 0.69289828639449 18.998 11 F 0.30710171360551 0.00000000000000 0.59440165344884 18.998 12 F 0.40559834655116 0.71270006015667 0.40559834655116 18.998 13 F 0.00000000000000 0.30710171360551 0.59440165344884 18.998 14 F 0.00000000000000 0.59440165344884 0.30710171360551 18.998 15 F 0.71270006015667 0.40559834655116 0.40559834655116 18.998 16 F 0.59440165344884 0.00000000000000 0.30710171360551 18.998 17 F 0.28729993984333 0.69289828639449 0.69289828639449 18.998 18 F 0.69289828639449 0.69289828639449 0.28729993984333 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.372118420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.372118420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.372118420000000 Atomic positions (fractional): 1 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 2 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 2 3 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 3 4 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 4 5 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 7 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 8 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 2 9 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 10 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 4 11 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 5 12 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 6 13 F 0.14364996992167 0.85635003007833 0.45075168352717 18.998 > 13 14 F 0.35635003007833 0.35635003007833 0.04924831647283 18.998 > 14 15 F 0.85635003007833 0.14364996992167 0.45075168352717 18.998 > 15 16 F 0.14364996992167 0.54924831647283 0.14364996992167 18.998 > 16 17 F 0.14364996992167 0.45075168352717 0.85635003007833 18.998 > 17 18 F 0.85635003007833 0.54924831647283 0.85635003007833 18.998 > 18 19 F 0.45075168352717 0.14364996992167 0.85635003007833 18.998 > 19 20 F 0.95075168352717 0.35635003007833 0.64364996992167 18.998 > 20 21 F 0.54924831647283 0.85635003007833 0.85635003007833 18.998 > 21 22 F 0.35635003007833 0.95075168352717 0.64364996992167 18.998 > 22 23 F 0.54924831647283 0.14364996992167 0.14364996992167 18.998 > 23 24 F 0.14364996992167 0.14364996992167 0.54924831647283 18.998 > 24 25 F 0.64364996992167 0.35635003007833 0.95075168352717 18.998 > 13 26 F 0.85635003007833 0.85635003007833 0.54924831647283 18.998 > 14 27 F 0.35635003007833 0.64364996992167 0.95075168352717 18.998 > 15 28 F 0.64364996992167 0.04924831647283 0.64364996992167 18.998 > 16 29 F 0.64364996992167 0.95075168352717 0.35635003007833 18.998 > 17 30 F 0.35635003007833 0.04924831647283 0.35635003007833 18.998 > 18 31 F 0.95075168352717 0.64364996992167 0.35635003007833 18.998 > 19 32 F 0.45075168352717 0.85635003007833 0.14364996992167 18.998 > 20 33 F 0.04924831647283 0.35635003007833 0.35635003007833 18.998 > 21 34 F 0.85635003007833 0.45075168352717 0.14364996992167 18.998 > 22 35 F 0.04924831647283 0.64364996992167 0.64364996992167 18.998 > 23 36 F 0.64364996992167 0.64364996992167 0.04924831647283 18.998 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.5487830 0.0000000 0.0000000 0.0000000 1.5487830 0.0000000 0.0000000 0.0000000 1.5487830 -------------------------- Born effective charges -------------------------- 1 Be 1.9646667 0.0000000 -0.0000000 0.0000000 1.6930503 0.0928546 -0.0000000 -0.0928546 1.6930503 2 Be 1.6930503 0.0000000 0.0928546 0.0000000 1.9646667 0.0000000 -0.0928546 0.0000000 1.6930503 3 Be 1.6930503 0.0928546 -0.0000000 -0.0928546 1.6930503 0.0000000 -0.0000000 0.0000000 1.9646667 4 Be 1.6930503 0.0000000 -0.0928546 0.0000000 1.9646667 0.0000000 0.0928546 0.0000000 1.6930503 5 Be 1.9646667 0.0000000 -0.0000000 0.0000000 1.6930503 -0.0928546 -0.0000000 0.0928546 1.6930503 6 Be 1.6930503 -0.0928546 -0.0000000 0.0928546 1.6930503 0.0000000 -0.0000000 0.0000000 1.9646667 7 F -1.0534278 -0.4554780 0.0322948 -0.4554780 -1.0534278 -0.0322948 0.0180385 -0.0180385 -0.5685280 8 F -1.0534278 0.4554780 0.0322948 0.4554780 -1.0534278 0.0322948 0.0180385 0.0180385 -0.5685280 9 F -1.0534278 -0.4554780 -0.0322948 -0.4554780 -1.0534278 0.0322948 -0.0180385 0.0180385 -0.5685280 10 F -1.0534278 -0.0322948 0.4554780 -0.0180385 -0.5685280 -0.0180385 0.4554780 -0.0322948 -1.0534278 11 F -1.0534278 0.0322948 -0.4554780 0.0180385 -0.5685280 -0.0180385 -0.4554780 -0.0322948 -1.0534278 12 F -1.0534278 0.0322948 0.4554780 0.0180385 -0.5685280 0.0180385 0.4554780 0.0322948 -1.0534278 13 F -0.5685280 0.0180385 -0.0180385 0.0322948 -1.0534278 -0.4554780 -0.0322948 -0.4554780 -1.0534278 14 F -0.5685280 -0.0180385 0.0180385 -0.0322948 -1.0534278 -0.4554780 0.0322948 -0.4554780 -1.0534278 15 F -0.5685280 0.0180385 0.0180385 0.0322948 -1.0534278 0.4554780 0.0322948 0.4554780 -1.0534278 16 F -1.0534278 -0.0322948 -0.4554780 -0.0180385 -0.5685280 0.0180385 -0.4554780 0.0322948 -1.0534278 17 F -0.5685280 -0.0180385 -0.0180385 -0.0322948 -1.0534278 0.4554780 -0.0322948 0.4554780 -1.0534278 18 F -1.0534278 0.4554780 -0.0322948 0.4554780 -1.0534278 -0.0322948 -0.0180385 -0.0180385 -0.5685280 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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: 0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.832 ( -0.000 -0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 -0.000 0.000) 0.000 2.303 ( 0.000 -0.000 0.000) 0.000 4.473 ( 0.000 -0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 6.371 ( -0.000 -0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 -0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 8.021 ( -0.000 -0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 9.726 ( 0.000 0.000 0.000) 0.000 10.262 ( -0.000 0.000 0.000) 0.000 10.262 ( 0.000 0.000 0.000) 0.000 10.490 ( -0.000 -0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 11.523 ( -0.000 -0.000 0.000) 0.000 11.523 ( 0.000 -0.000 0.000) 0.000 11.523 ( 0.000 -0.000 0.000) 0.000 15.319 ( 0.000 0.000 0.000) 0.000 15.319 ( -0.000 -0.000 0.000) 0.000 15.319 ( 0.000 -0.000 0.000) 0.000 17.588 ( 0.000 0.000 0.000) 0.000 17.588 ( 0.000 0.000 0.000) 0.000 22.853 ( 0.000 0.000 0.000) 0.000 23.093 ( -0.000 -0.000 0.000) 0.000 23.093 ( 0.000 0.000 0.000) 0.000 23.093 ( -0.000 0.000 0.000) 0.000 23.098 ( 0.000 0.000 0.000) 0.000 23.098 ( -0.000 -0.000 0.000) 0.000 23.098 ( -0.000 -0.000 0.000) 0.000 24.675 ( 0.000 -0.000 0.000) 0.000 24.675 ( 0.000 0.000 0.000) 0.000 24.675 ( -0.000 -0.000 0.000) 0.000 24.960 ( 0.000 -0.000 0.000) 0.000 24.960 ( 0.000 -0.000 0.000) 0.000 24.960 ( 0.000 0.000 0.000) 0.000 26.224 ( -0.000 -0.000 0.000) 0.000 26.224 ( 0.000 -0.000 0.000) 0.000 26.224 ( 0.000 0.000 0.000) 0.000 26.984 ( 0.000 0.000 0.000) 0.000 26.984 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.489 ( 0.000 14.803 14.803) 20.934 0.713 ( 0.000 23.804 23.804) 33.664 0.768 ( 0.000 24.024 24.024) 33.975 1.794 ( 0.000 -1.533 -1.533) 2.169 1.835 ( 0.000 -0.259 -0.259) 0.366 1.918 ( 0.000 6.716 6.716) 9.498 2.363 ( 0.000 3.757 3.757) 5.313 2.528 ( 0.000 12.645 12.645) 17.883 2.601 ( 0.000 18.944 18.944) 26.792 4.601 ( 0.000 8.201 8.201) 11.598 5.673 ( 0.000 -11.498 -11.498) 16.261 5.782 ( 0.000 -6.611 -6.611) 9.349 5.879 ( 0.000 -0.077 -0.077) 0.109 6.267 ( 0.000 -6.305 -6.305) 8.917 6.325 ( 0.000 -3.592 -3.592) 5.079 6.398 ( 0.000 1.103 1.103) 1.559 6.617 ( 0.000 -0.080 -0.080) 0.113 6.631 ( 0.000 2.284 2.284) 3.230 7.843 ( 0.000 17.130 17.130) 24.226 7.926 ( 0.000 -5.973 -5.973) 8.447 7.939 ( 0.000 -5.226 -5.226) 7.391 7.982 ( 0.000 -2.745 -2.745) 3.882 9.748 ( 0.000 1.412 1.412) 1.996 10.230 ( 0.000 -1.559 -1.559) 2.204 10.260 ( 0.000 -0.222 -0.222) 0.314 10.450 ( 0.000 -2.419 -2.419) 3.421 10.475 ( 0.000 -1.137 -1.137) 1.607 10.578 ( 0.000 4.963 4.963) 7.019 11.492 ( 0.000 -2.051 -2.051) 2.901 11.499 ( 0.000 -1.462 -1.462) 2.068 12.148 ( 0.000 0.809 0.809) 1.144 14.996 ( 0.000 -18.818 -18.818) 26.613 15.280 ( 0.000 -2.407 -2.407) 3.404 15.365 ( 0.000 2.916 2.916) 4.124 17.594 ( 0.000 0.271 0.271) 0.383 17.835 ( 0.000 13.900 13.900) 19.658 22.909 ( 0.000 3.486 3.486) 4.929 23.042 ( 0.000 -2.064 -2.064) 2.919 23.075 ( 0.000 0.147 0.147) 0.207 23.106 ( 0.000 0.469 0.469) 0.664 23.132 ( 0.000 0.952 0.952) 1.346 23.152 ( 0.000 2.156 2.156) 3.049 24.529 ( 0.000 -6.266 -6.266) 8.862 24.589 ( 0.000 -3.323 -3.323) 4.700 24.674 ( 0.000 -0.044 -0.044) 0.063 24.891 ( 0.000 -4.144 -4.144) 5.860 24.994 ( 0.000 5.291 5.291) 7.482 25.144 ( 0.000 9.338 9.338) 13.205 26.169 ( 0.000 -3.736 -3.736) 5.284 26.177 ( 0.000 -2.867 -2.867) 4.054 26.273 ( 0.000 2.986 2.986) 4.223 26.968 ( 0.000 -1.267 -1.267) 1.791 26.984 ( 0.000 -0.210 -0.210) 0.298 28.138 ( 0.000 0.797 0.797) 1.128 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.874 ( 0.000 11.092 11.092) 15.687 1.314 ( 0.000 11.120 11.120) 15.727 1.401 ( 0.000 21.121 21.121) 29.869 1.777 ( 0.000 1.248 1.248) 1.765 1.800 ( 0.000 -2.077 -2.077) 2.937 2.331 ( 0.000 21.582 21.582) 30.522 2.497 ( 0.000 4.651 4.651) 6.577 2.927 ( 0.000 11.999 11.999) 16.969 3.327 ( 0.000 27.874 27.874) 39.420 4.919 ( 0.000 11.906 11.906) 16.838 5.329 ( 0.000 -9.757 -9.757) 13.799 5.475 ( 0.000 -14.004 -14.004) 19.804 5.875 ( 0.000 -0.172 -0.172) 0.244 6.020 ( 0.000 -9.968 -9.968) 14.097 6.178 ( 0.000 -5.415 -5.415) 7.658 6.472 ( 0.000 3.998 3.998) 5.654 6.536 ( 0.000 -6.201 -6.201) 8.770 6.724 ( 0.000 3.510 3.510) 4.964 7.703 ( 0.000 -7.804 -7.804) 11.037 7.731 ( 0.000 -8.283 -8.283) 11.714 7.873 ( 0.000 -4.242 -4.242) 5.999 8.460 ( 0.000 22.660 22.660) 32.046 9.803 ( 0.000 2.097 2.097) 2.965 10.185 ( 0.000 -1.408 -1.408) 1.991 10.231 ( 0.000 -2.226 -2.226) 3.148 10.374 ( 0.000 -2.159 -2.159) 3.054 10.412 ( 0.000 -3.176 -3.176) 4.492 10.739 ( 0.000 5.225 5.225) 7.390 11.408 ( 0.000 -3.314 -3.314) 4.687 11.448 ( 0.000 -1.711 -1.711) 2.419 12.180 ( 0.000 1.186 1.186) 1.677 14.367 ( 0.000 -21.166 -21.166) 29.934 15.196 ( 0.000 -2.856 -2.856) 4.038 15.475 ( 0.000 4.034 4.034) 5.704 17.592 ( 0.000 -0.563 -0.563) 0.796 18.267 ( 0.000 13.434 13.434) 18.998 22.978 ( 0.000 -2.080 -2.080) 2.941 23.032 ( 0.000 4.052 4.052) 5.731 23.110 ( 0.000 2.341 2.341) 3.311 23.124 ( 0.000 0.698 0.698) 0.987 23.155 ( 0.000 0.643 0.643) 0.910 23.216 ( 0.000 2.001 2.001) 2.831 24.364 ( 0.000 -4.576 -4.576) 6.472 24.504 ( 0.000 -1.815 -1.815) 2.567 24.659 ( 0.000 -2.001 -2.001) 2.829 24.767 ( 0.000 -2.534 -2.534) 3.584 25.191 ( 0.000 7.608 7.608) 10.759 25.427 ( 0.000 8.963 8.963) 12.675 26.005 ( 0.000 -6.938 -6.938) 9.812 26.079 ( 0.000 -3.221 -3.221) 4.556 26.376 ( 0.000 3.453 3.453) 4.883 26.896 ( 0.000 -3.624 -3.624) 5.125 26.957 ( 0.000 -1.694 -1.694) 2.395 28.177 ( 0.000 1.752 1.752) 2.478 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.159 ( 0.000 7.980 7.980) 11.285 1.483 ( 0.000 1.435 1.435) 2.029 1.699 ( 0.000 1.076 1.076) 1.522 1.728 ( 0.000 -2.149 -2.149) 3.040 2.107 ( 0.000 17.583 17.583) 24.867 2.611 ( 0.000 2.766 2.766) 3.912 3.096 ( 0.000 26.884 26.884) 38.020 3.133 ( 0.000 0.828 0.828) 1.171 4.166 ( 0.000 26.482 26.482) 37.452 4.928 ( 0.000 -19.529 -19.529) 27.619 5.174 ( 0.000 -0.470 -0.470) 0.665 5.267 ( 0.000 7.974 7.974) 11.277 5.698 ( 0.000 -9.935 -9.935) 14.050 5.872 ( 0.000 -0.330 -0.330) 0.467 6.039 ( 0.000 -3.551 -3.551) 5.022 6.218 ( 0.000 -14.585 -14.585) 20.626 6.641 ( 0.000 7.004 7.004) 9.905 6.820 ( 0.000 2.530 2.530) 3.578 7.465 ( 0.000 -9.025 -9.025) 12.763 7.520 ( 0.000 -3.947 -3.947) 5.582 7.752 ( 0.000 -3.413 -3.413) 4.826 9.134 ( 0.000 21.618 21.618) 30.572 9.862 ( 0.000 1.660 1.660) 2.347 10.092 ( 0.000 -7.979 -7.979) 11.284 10.148 ( 0.000 -0.995 -0.995) 1.407 10.284 ( 0.000 -3.599 -3.599) 5.089 10.350 ( 0.000 -0.491 -0.491) 0.694 10.863 ( 0.000 2.823 2.823) 3.992 11.315 ( 0.000 -2.526 -2.526) 3.573 11.409 ( 0.000 -0.799 -0.799) 1.130 12.214 ( 0.000 0.979 0.979) 1.385 13.831 ( 0.000 -13.451 -13.451) 19.023 15.126 ( 0.000 -1.654 -1.654) 2.339 15.582 ( 0.000 2.803 2.803) 3.965 17.564 ( 0.000 -1.030 -1.030) 1.456 18.582 ( 0.000 7.271 7.271) 10.283 22.926 ( 0.000 -1.287 -1.287) 1.820 23.121 ( 0.000 1.921 1.921) 2.717 23.144 ( 0.000 0.729 0.729) 1.031 23.170 ( 0.000 0.358 0.358) 0.506 23.195 ( 0.000 2.309 2.309) 3.265 23.270 ( 0.000 1.645 1.645) 2.327 24.259 ( 0.000 -2.373 -2.373) 3.355 24.492 ( 0.000 0.778 0.778) 1.100 24.556 ( 0.000 -3.325 -3.325) 4.702 24.760 ( 0.000 0.725 0.725) 1.026 25.419 ( 0.000 7.022 7.022) 9.931 25.647 ( 0.000 5.312 5.312) 7.512 25.788 ( 0.000 -6.786 -6.786) 9.597 26.009 ( 0.000 -1.259 -1.259) 1.781 26.461 ( 0.000 2.026 2.026) 2.866 26.767 ( 0.000 -4.335 -4.335) 6.130 26.890 ( 0.000 -2.384 -2.384) 3.372 28.230 ( 0.000 1.539 1.539) 2.177 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.310 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 -0.000 -0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 -0.000 -0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 7.285 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.696 ( 0.000 0.000 0.000) 0.000 9.664 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 -0.000 -0.000) 0.000 9.890 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.230 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 11.275 ( 0.000 0.000 0.000) 0.000 11.399 ( 0.000 0.000 0.000) 0.000 12.230 ( 0.000 0.000 0.000) 0.000 13.621 ( 0.000 0.000 0.000) 0.000 15.101 ( 0.000 0.000 0.000) 0.000 15.626 ( 0.000 0.000 0.000) 0.000 17.546 ( 0.000 0.000 0.000) 0.000 18.691 ( 0.000 0.000 0.000) 0.000 22.906 ( 0.000 0.000 0.000) 0.000 23.144 ( 0.000 0.000 0.000) 0.000 23.165 ( 0.000 0.000 0.000) 0.000 23.176 ( 0.000 0.000 0.000) 0.000 23.226 ( 0.000 0.000 0.000) 0.000 23.301 ( 0.000 0.000 0.000) 0.000 24.224 ( 0.000 0.000 0.000) 0.000 24.503 ( 0.000 0.000 0.000) 0.000 24.513 ( 0.000 0.000 0.000) 0.000 24.773 ( 0.000 0.000 0.000) 0.000 25.560 ( 0.000 0.000 0.000) 0.000 25.644 ( 0.000 -0.000 -0.000) 0.000 25.736 ( 0.000 0.000 0.000) 0.000 25.995 ( 0.000 0.000 0.000) 0.000 26.491 ( 0.000 0.000 0.000) 0.000 26.691 ( 0.000 0.000 0.000) 0.000 26.848 ( 0.000 0.000 0.000) 0.000 28.255 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.960 ( 14.295 14.295 14.687) 24.988 1.002 ( 16.054 16.054 13.704) 26.519 1.300 ( 3.622 3.622 27.561) 28.033 1.791 ( 0.521 0.521 0.686) 1.007 1.863 ( -0.862 -0.862 6.054) 6.175 2.116 ( 7.632 7.632 14.816) 18.331 2.507 ( 6.237 6.237 4.833) 10.058 2.781 ( 1.323 1.323 24.815) 24.885 3.102 ( 16.541 16.541 23.767) 33.348 4.825 ( 6.693 6.693 13.788) 16.724 5.373 ( -0.210 -0.210 -23.062) 23.064 5.714 ( -9.453 -9.453 -1.458) 13.447 5.764 ( -7.997 -7.997 -1.453) 11.402 6.123 ( -4.948 -4.948 -8.694) 11.160 6.187 ( -6.260 -6.260 -4.809) 10.075 6.455 ( 5.869 5.869 -0.777) 8.336 6.633 ( 3.192 3.192 -2.269) 5.053 6.656 ( -0.446 -0.446 1.567) 1.689 7.777 ( -4.234 -4.234 -9.223) 10.997 7.786 ( -4.211 -4.211 -9.208) 10.966 7.907 ( -1.685 -1.685 -5.464) 5.961 8.281 ( 12.567 12.567 25.442) 31.035 9.787 ( 1.503 1.503 2.122) 3.004 10.184 ( 0.786 0.786 -4.782) 4.910 10.275 ( -1.619 -1.619 2.877) 3.677 10.310 ( -7.391 -7.391 -3.051) 10.889 10.533 ( 3.792 3.792 -2.945) 6.118 10.661 ( 1.602 1.602 5.960) 6.376 11.444 ( -1.225 -1.225 -3.285) 3.714 11.452 ( -1.013 -1.013 -2.875) 3.212 12.179 ( 4.021 4.021 -0.783) 5.740 14.543 ( -3.857 -3.857 -35.667) 36.081 15.097 ( -19.434 -19.434 7.575) 28.508 15.562 ( 8.679 8.679 7.168) 14.214 17.584 ( 11.190 11.190 -14.238) 21.287 18.157 ( -4.910 -4.910 30.782) 31.555 22.999 ( 2.647 2.647 4.670) 5.986 23.035 ( 0.999 0.999 -1.375) 1.972 23.063 ( 1.328 1.328 -0.644) 1.986 23.120 ( 1.082 1.082 0.306) 1.561 23.164 ( 1.205 1.205 0.664) 1.829 23.178 ( 1.707 1.707 0.712) 2.517 24.449 ( 0.487 0.487 -7.197) 7.230 24.459 ( 1.168 1.168 -7.852) 8.024 24.657 ( -6.911 -6.911 4.031) 10.572 24.901 ( 1.957 1.957 -0.300) 2.783 25.085 ( -3.624 -3.624 4.278) 6.676 25.294 ( 7.763 7.763 10.827) 15.419 25.981 ( 2.959 2.959 -17.929) 18.411 26.261 ( -5.692 -5.692 7.470) 10.981 26.285 ( -4.842 -4.842 8.700) 11.071 26.930 ( 3.061 3.061 -6.927) 8.168 26.998 ( 0.527 0.527 0.153) 0.761 28.138 ( -2.079 -2.079 1.758) 3.426 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.241 ( 17.836 4.059 12.033) 21.895 1.452 ( 4.865 11.578 5.336) 13.645 1.598 ( -3.374 2.997 7.016) 8.343 1.842 ( 5.847 -2.434 3.012) 7.014 1.999 ( 8.404 7.169 15.109) 18.716 2.615 ( 4.161 5.886 12.341) 14.292 2.715 ( 2.195 18.002 20.627) 27.465 3.174 ( 3.182 -2.109 21.220) 21.560 3.731 ( -2.966 21.010 22.356) 30.822 5.043 ( 1.650 0.458 -21.986) 22.053 5.152 ( 3.741 7.616 11.230) 14.075 5.396 ( -1.307 -21.119 -0.927) 21.180 5.656 ( -18.125 -5.350 -4.691) 19.472 5.921 ( -0.446 -4.996 -4.650) 6.839 6.032 ( -7.266 -4.338 -4.818) 9.738 6.469 ( 8.672 -5.085 -9.512) 13.839 6.603 ( 6.595 4.791 2.585) 8.552 6.733 ( -2.569 5.836 0.681) 6.413 7.567 ( -1.252 -4.938 -10.853) 11.990 7.572 ( -1.014 -3.397 -8.247) 8.977 7.786 ( -1.712 -2.808 -5.395) 6.318 8.897 ( 8.064 16.827 25.534) 31.625 9.848 ( 1.872 2.223 1.976) 3.515 10.097 ( -5.829 -3.875 -5.187) 8.712 10.170 ( -2.635 -3.245 -2.735) 4.995 10.300 ( -2.151 -1.664 2.659) 3.803 10.470 ( 6.639 -3.374 -5.044) 8.995 10.780 ( -3.511 2.881 3.892) 5.982 11.364 ( 1.751 -1.493 -3.734) 4.386 11.408 ( -0.227 0.936 -2.867) 3.024 12.241 ( 7.468 4.900 -0.129) 8.933 13.940 ( -1.902 -4.374 -33.058) 33.400 14.963 ( -26.799 -16.767 10.450) 33.294 15.792 ( 19.743 5.471 8.560) 22.203 17.506 ( 5.859 10.890 -17.520) 21.445 18.511 ( -10.577 -8.274 27.880) 30.945 22.996 ( 5.474 -1.135 -1.556) 5.803 23.096 ( 1.521 2.942 1.662) 3.705 23.125 ( -0.118 2.637 1.198) 2.899 23.155 ( 1.245 3.003 1.743) 3.689 23.179 ( 1.713 0.306 0.359) 1.776 23.225 ( 0.054 3.512 -0.382) 3.533 24.331 ( 5.181 -1.389 -4.822) 7.213 24.436 ( 0.282 6.317 -5.403) 8.317 24.602 ( -2.382 -3.997 -0.111) 4.654 24.861 ( 5.692 -8.319 3.988) 10.840 25.164 ( -13.291 7.110 1.813) 15.182 25.606 ( 11.343 14.106 6.578) 19.259 25.744 ( 2.087 6.162 -21.816) 22.766 26.204 ( -1.854 -17.628 12.697) 21.804 26.400 ( -10.971 -3.280 10.550) 15.569 26.846 ( 3.853 0.561 -7.800) 8.718 26.972 ( 3.035 -4.335 -0.040) 5.292 28.143 ( -6.755 0.037 1.118) 6.847 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.445 ( 11.937 3.550 7.179) 14.375 1.544 ( 8.021 0.093 -1.673) 8.194 1.689 ( 0.785 1.147 4.137) 4.364 1.783 ( 6.174 -9.232 3.117) 11.535 2.443 ( 8.326 12.520 14.531) 20.910 2.693 ( 6.289 0.165 -1.326) 6.429 3.212 ( 6.545 -10.751 7.608) 14.708 3.464 ( -2.702 15.976 23.323) 28.398 4.354 ( -17.876 19.252 14.989) 30.247 4.591 ( -6.029 -16.010 -14.908) 22.692 5.059 ( -16.829 -12.385 -11.121) 23.670 5.412 ( 2.575 1.093 7.774) 8.262 5.642 ( 7.015 5.902 8.304) 12.369 5.858 ( -1.065 -0.107 0.532) 1.195 5.928 ( -7.391 -1.790 -2.433) 7.984 6.108 ( 12.429 -14.227 -14.526) 23.831 6.747 ( -3.453 7.435 -1.127) 8.275 6.838 ( 6.403 4.820 2.953) 8.541 7.339 ( 2.948 -2.968 -9.280) 10.179 7.460 ( 0.340 1.241 -4.702) 4.875 7.690 ( -2.065 -1.383 -2.333) 3.409 9.490 ( 3.055 14.740 20.613) 25.524 9.897 ( -0.540 -3.527 -2.677) 4.461 9.905 ( -2.025 -6.565 -3.908) 7.904 10.117 ( 0.119 1.714 -3.491) 3.891 10.272 ( 1.735 -3.140 -2.085) 4.149 10.360 ( -0.641 -3.343 0.888) 3.518 10.845 ( -6.071 0.725 1.260) 6.242 11.308 ( 3.997 0.417 -2.446) 4.705 11.394 ( 1.515 2.341 -2.536) 3.770 12.307 ( 11.656 2.799 0.362) 11.993 13.520 ( -4.883 6.758 -22.723) 24.204 14.902 ( -28.972 -14.702 12.747) 34.900 15.949 ( 28.860 -0.024 6.018) 29.481 17.419 ( -1.684 12.778 -16.545) 20.973 18.712 ( -12.532 -14.488 21.316) 28.659 22.966 ( 6.670 -0.476 -0.643) 6.718 23.144 ( 0.843 0.873 0.242) 1.237 23.159 ( 1.412 2.133 -0.171) 2.563 23.186 ( 1.399 0.283 0.116) 1.432 23.216 ( 0.182 1.396 0.227) 1.426 23.268 ( -0.356 3.572 -1.340) 3.831 24.269 ( 5.934 0.378 -2.504) 6.452 24.466 ( 1.243 6.555 -4.595) 8.101 24.548 ( 2.911 -2.258 -0.060) 3.685 24.823 ( 1.386 -4.727 3.725) 6.176 25.289 ( -16.202 6.829 -0.588) 17.592 25.542 ( 1.566 10.319 -19.651) 22.251 25.864 ( 19.075 13.193 -2.060) 23.284 26.146 ( -2.814 -17.700 15.232) 23.521 26.478 ( -10.946 -7.394 10.310) 16.757 26.740 ( 1.922 -3.811 -1.394) 4.490 26.896 ( 2.983 -3.843 -0.091) 4.866 28.163 ( -9.565 1.055 -0.099) 9.623 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.502 ( 2.551 2.551 4.229) 5.559 1.574 ( 1.834 1.834 0.176) 2.600 1.700 ( 5.239 5.239 4.398) 8.616 2.073 ( 9.965 9.965 6.080) 15.349 2.289 ( 7.967 7.967 11.649) 16.207 2.801 ( 5.229 5.229 -0.598) 7.420 3.176 ( 7.318 7.318 31.905) 33.541 3.650 ( -0.218 -0.218 30.438) 30.440 3.823 ( -2.548 -2.548 4.543) 5.798 4.687 ( -10.152 -10.152 -18.360) 23.307 5.020 ( -20.758 -20.758 -16.167) 33.513 5.429 ( 2.204 2.204 11.276) 11.699 5.651 ( 8.198 8.198 11.082) 16.039 5.849 ( -2.977 -2.977 -0.806) 4.286 5.869 ( -5.105 -5.105 -2.900) 7.780 6.440 ( -0.527 -0.527 -9.593) 9.622 6.547 ( 1.652 1.652 -10.219) 10.483 6.855 ( 8.993 8.993 6.008) 14.066 7.417 ( 0.733 0.733 -8.949) 9.008 7.429 ( 0.509 0.509 -9.428) 9.455 7.683 ( -2.491 -2.491 -3.104) 4.695 9.396 ( 8.662 8.662 21.846) 25.046 9.912 ( 2.958 2.958 1.423) 4.419 9.938 ( -6.670 -6.670 -0.932) 9.478 10.102 ( 0.573 0.573 -4.689) 4.758 10.310 ( -1.913 -1.913 0.223) 2.715 10.410 ( -2.013 -2.013 -6.039) 6.676 10.770 ( -4.056 -4.056 3.069) 6.506 11.350 ( 2.909 2.909 -3.448) 5.367 11.377 ( 2.859 2.859 -3.436) 5.306 12.401 ( 11.467 11.467 2.338) 16.385 13.398 ( -0.795 -0.795 -33.502) 33.521 14.794 ( -24.583 -24.583 17.938) 39.121 16.218 ( 15.812 15.812 11.108) 24.968 17.264 ( 5.823 5.823 -24.895) 26.222 18.729 ( -18.060 -18.060 28.662) 38.391 23.060 ( 3.491 3.491 -0.577) 4.970 23.126 ( 3.422 3.422 -0.641) 4.881 23.150 ( 1.240 1.240 0.279) 1.776 23.198 ( 1.713 1.713 -0.267) 2.437 23.205 ( 1.358 1.358 -0.020) 1.921 23.222 ( 1.491 1.491 -1.071) 2.365 24.352 ( 4.992 4.992 -5.067) 8.690 24.389 ( 4.940 4.940 -4.347) 8.228 24.603 ( 0.475 0.475 2.103) 2.208 24.943 ( -2.505 -2.505 -5.976) 6.947 25.020 ( -3.230 -3.230 6.681) 8.093 25.467 ( 5.948 5.948 -21.566) 23.148 25.897 ( 17.000 17.000 1.352) 24.079 26.333 ( -11.793 -11.793 14.343) 21.997 26.381 ( -10.786 -10.786 12.031) 19.428 26.791 ( 1.086 1.086 -2.852) 3.240 26.986 ( -2.476 -2.476 -0.220) 3.508 28.050 ( -6.493 -6.493 1.071) 9.244 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.551 ( 0.776 -1.325 1.325) 2.029 1.577 ( 0.445 1.037 -1.037) 1.532 1.774 ( 4.887 2.195 -2.195) 5.789 2.164 ( 24.664 -6.807 6.807) 26.476 2.563 ( -3.048 9.416 -9.416) 13.661 2.771 ( 7.950 -0.277 0.277) 7.959 3.609 ( 17.148 -15.719 15.719) 28.076 3.679 ( 2.673 -5.821 5.821) 8.656 4.237 ( -15.015 -2.303 2.303) 15.364 4.292 ( -19.421 -4.451 4.451) 20.416 4.547 ( -30.279 -1.649 1.649) 30.369 5.561 ( 3.940 -5.048 5.048) 8.154 5.740 ( -6.724 0.656 -0.656) 6.788 5.822 ( -3.328 -1.881 1.881) 4.261 6.060 ( 10.911 -1.800 1.800) 11.204 6.122 ( 15.123 0.535 -0.535) 15.142 6.519 ( -10.765 11.008 -11.008) 18.928 7.017 ( 10.762 1.725 -1.725) 11.035 7.301 ( 5.686 4.270 -4.270) 8.294 7.376 ( -0.323 6.429 -6.429) 9.097 7.640 ( -2.441 -0.620 0.620) 2.593 9.662 ( -8.350 -6.341 6.341) 12.252 9.911 ( 10.178 -3.094 3.094) 11.079 9.957 ( 4.413 0.730 -0.730) 4.532 10.064 ( 0.582 3.080 -3.080) 4.395 10.211 ( -4.043 3.766 -3.766) 6.686 10.364 ( -3.043 -3.532 3.532) 5.849 10.761 ( -7.376 -3.064 3.064) 8.555 11.344 ( 5.638 3.058 -3.058) 7.105 11.378 ( 2.948 4.262 -4.262) 6.710 12.565 ( 21.909 1.110 -1.110) 21.965 13.071 ( -8.835 19.658 -19.658) 29.171 14.747 ( -26.415 -21.655 21.655) 40.443 16.477 ( 30.195 -2.302 2.302) 30.370 17.062 ( -7.336 19.432 -19.432) 28.443 18.810 ( -20.713 -24.307 24.307) 40.133 23.075 ( 7.534 0.554 -0.554) 7.575 23.157 ( 1.551 0.937 -0.937) 2.041 23.172 ( 2.304 2.270 -2.270) 3.952 23.204 ( -0.271 1.878 -1.878) 2.670 23.208 ( 1.821 0.640 -0.640) 2.034 23.231 ( 0.121 2.367 -2.367) 3.350 24.340 ( 8.611 3.601 -3.601) 10.004 24.411 ( 3.004 6.735 -6.735) 9.987 24.644 ( 6.962 -2.214 2.214) 7.634 24.838 ( -3.596 1.898 -1.898) 4.487 25.072 ( -9.187 -1.318 1.317) 9.374 25.336 ( 6.344 14.080 -14.080) 20.898 26.067 ( 20.573 12.209 -12.209) 26.858 26.300 ( -7.394 -15.406 15.406) 23.008 26.419 ( -15.597 -8.744 8.744) 19.904 26.808 ( 1.911 -5.519 5.519) 8.035 26.926 ( -2.836 -2.191 2.191) 4.201 28.008 ( -10.708 -2.860 2.860) 11.446 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.384 ( 8.002 8.002 8.002) 13.860 1.384 ( 8.002 8.002 8.002) 13.860 1.491 ( 10.376 10.376 10.376) 17.972 1.960 ( 9.237 9.237 9.237) 15.999 1.960 ( 9.237 9.237 9.237) 15.999 2.350 ( 10.533 10.533 10.533) 18.244 2.848 ( 9.228 9.228 9.228) 15.984 2.848 ( 9.228 9.228 9.228) 15.984 3.547 ( 11.289 11.289 11.289) 19.553 5.082 ( 9.600 9.600 9.600) 16.628 5.390 ( -13.435 -13.435 -13.435) 23.271 5.390 ( -13.435 -13.435 -13.435) 23.271 5.400 ( 1.199 1.199 1.199) 2.077 5.981 ( -5.671 -5.671 -5.671) 9.823 5.981 ( -5.671 -5.671 -5.671) 9.823 6.646 ( 6.750 6.750 6.750) 11.691 6.657 ( -0.694 -0.694 -0.694) 1.201 6.657 ( -0.694 -0.694 -0.694) 1.201 7.634 ( -5.097 -5.097 -5.097) 8.829 7.634 ( -5.097 -5.097 -5.097) 8.829 7.818 ( -4.057 -4.057 -4.057) 7.026 8.759 ( 18.219 18.219 18.219) 31.556 9.849 ( 2.471 2.471 2.471) 4.279 10.069 ( -7.573 -7.573 -7.573) 13.118 10.223 ( -0.356 -0.356 -0.356) 0.617 10.223 ( -0.356 -0.356 -0.356) 0.617 10.643 ( -0.027 -0.027 -0.027) 0.047 10.643 ( -0.027 -0.027 -0.027) 0.047 11.419 ( -0.631 -0.631 -0.631) 1.093 11.419 ( -0.631 -0.631 -0.631) 1.093 12.313 ( 4.895 4.895 4.895) 8.479 14.421 ( -13.732 -13.732 -13.732) 23.785 14.421 ( -13.732 -13.732 -13.732) 23.785 15.886 ( 12.255 12.255 12.255) 21.227 17.946 ( 1.261 1.261 1.261) 2.184 17.946 ( 1.261 1.261 1.261) 2.184 23.084 ( 1.326 1.326 1.326) 2.297 23.084 ( 1.326 1.326 1.326) 2.297 23.097 ( 3.171 3.171 3.171) 5.491 23.155 ( 1.383 1.383 1.383) 2.395 23.212 ( 1.097 1.097 1.097) 1.900 23.212 ( 1.097 1.097 1.097) 1.900 24.466 ( 0.116 0.116 0.116) 0.202 24.510 ( -0.143 -0.143 -0.143) 0.248 24.510 ( -0.143 -0.143 -0.143) 0.248 24.959 ( -1.086 -1.086 -1.086) 1.882 24.959 ( -1.086 -1.086 -1.086) 1.882 25.604 ( 12.845 12.845 12.845) 22.249 26.057 ( -4.119 -4.119 -4.119) 7.134 26.057 ( -4.119 -4.119 -4.119) 7.134 26.144 ( -1.714 -1.714 -1.714) 2.968 26.990 ( -0.558 -0.558 -0.558) 0.967 26.990 ( -0.558 -0.558 -0.558) 0.967 28.048 ( -3.412 -3.412 -3.412) 5.910 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.483 ( 5.167 2.305 2.305) 6.110 1.564 ( -3.622 2.419 2.419) 4.983 1.717 ( 9.102 5.300 5.300) 11.791 2.095 ( 32.446 -0.015 -0.015) 32.446 2.392 ( 12.906 17.166 17.166) 27.494 2.828 ( 7.837 10.911 10.911) 17.306 3.037 ( 3.969 16.710 16.710) 23.963 3.227 ( 5.466 4.196 4.196) 8.067 3.818 ( -17.819 11.923 11.923) 24.532 4.779 ( -10.686 -22.891 -22.891) 34.091 4.971 ( -23.500 -16.599 -16.599) 33.216 5.351 ( 5.105 7.483 7.483) 11.749 5.626 ( 10.820 11.553 11.553) 19.596 5.830 ( -3.464 -2.580 -2.580) 5.032 5.853 ( -7.495 -3.851 -3.851) 9.265 6.471 ( 8.541 -10.128 -10.128) 16.677 6.678 ( -6.585 0.769 0.769) 6.674 6.879 ( 9.641 8.033 8.033) 14.900 7.483 ( 0.930 -5.169 -5.169) 7.370 7.515 ( -0.879 -2.497 -2.497) 3.639 7.689 ( -4.159 -3.895 -3.895) 6.902 9.291 ( 8.296 15.853 15.853) 23.904 9.885 ( -5.918 -3.944 -3.944) 8.132 9.925 ( 3.556 2.397 2.397) 4.912 10.169 ( 1.475 -1.745 -1.745) 2.874 10.253 ( -2.895 0.798 0.798) 3.107 10.474 ( 4.307 -7.728 -7.728) 11.746 10.701 ( -9.951 0.871 0.871) 10.027 11.398 ( 4.139 -0.362 -0.362) 4.171 11.431 ( 1.400 0.824 0.824) 1.822 12.472 ( 13.324 5.516 5.516) 15.439 13.784 ( -0.041 -17.554 -17.554) 24.825 14.330 ( -32.898 -2.130 -2.130) 33.036 16.247 ( 23.550 10.856 10.856) 28.113 17.659 ( 7.928 -9.279 -9.279) 15.332 18.214 ( -22.422 6.150 6.150) 24.050 23.085 ( 6.961 -0.072 -0.072) 6.962 23.152 ( 1.289 1.219 1.219) 2.152 23.163 ( 0.801 2.075 2.075) 3.042 23.212 ( 1.479 1.701 1.701) 2.823 23.215 ( 2.499 -0.039 -0.039) 2.499 23.258 ( -0.664 1.364 1.364) 2.040 24.427 ( 9.832 -1.271 -1.271) 9.995 24.524 ( 2.257 1.461 1.461) 3.060 24.571 ( 0.805 1.740 1.740) 2.590 24.850 ( 4.162 -2.803 -2.803) 5.747 25.038 ( -13.248 3.016 3.016) 13.918 25.816 ( 2.152 -7.486 -7.486) 10.804 25.960 ( -2.900 -2.881 -2.881) 5.001 26.023 ( 15.491 14.145 14.145) 25.301 26.194 ( -13.990 2.028 2.028) 14.281 26.898 ( 5.299 -6.305 -6.305) 10.372 26.933 ( 0.645 -2.147 -2.147) 3.104 27.968 ( -13.830 -1.621 -1.621) 14.019 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.519 ( 1.820 -0.000 -0.000) 1.820 1.594 ( -3.843 -0.000 -0.000) 3.843 1.807 ( 5.495 -0.000 -0.000) 5.495 2.074 ( 40.378 -0.000 -0.000) 40.378 2.767 ( 17.293 -0.000 -0.000) 17.293 2.921 ( 17.605 -0.000 -0.000) 17.605 3.136 ( 3.788 -0.000 -0.000) 3.788 3.562 ( -5.906 -0.000 -0.000) 5.906 4.241 ( -22.724 -0.000 -0.000) 22.724 4.243 ( -14.993 -0.000 -0.000) 14.993 4.514 ( -31.728 0.000 0.000) 31.728 5.479 ( 4.697 -0.000 -0.000) 4.697 5.762 ( -1.579 -0.000 -0.000) 1.579 5.781 ( -8.656 -0.000 -0.000) 8.656 6.029 ( 10.965 -0.000 -0.000) 10.965 6.130 ( 14.498 0.000 0.000) 14.498 6.691 ( -8.961 -0.000 -0.000) 8.961 7.043 ( 11.982 -0.000 -0.000) 11.982 7.369 ( 3.922 -0.000 -0.000) 3.922 7.481 ( 0.469 -0.000 -0.000) 0.469 7.626 ( -4.733 -0.000 -0.000) 4.733 9.559 ( -10.100 -0.000 -0.000) 10.100 9.858 ( 11.991 0.000 0.000) 11.991 9.968 ( 4.862 -0.000 -0.000) 4.862 10.136 ( 0.205 -0.000 -0.000) 0.205 10.273 ( 1.447 -0.000 -0.000) 1.447 10.290 ( -3.568 0.000 0.000) 3.568 10.710 ( -11.488 -0.000 -0.000) 11.488 11.393 ( 5.875 -0.000 -0.000) 5.875 11.447 ( 2.648 -0.000 -0.000) 2.648 12.580 ( 20.959 -0.000 -0.000) 20.959 13.489 ( -7.030 -0.000 -0.000) 7.030 14.298 ( -32.821 -0.000 -0.000) 32.821 16.437 ( 33.614 -0.000 -0.000) 33.614 17.492 ( -2.863 -0.000 -0.000) 2.863 18.306 ( -23.579 -0.000 -0.000) 23.579 23.084 ( 8.429 -0.000 -0.000) 8.429 23.165 ( 1.195 -0.000 -0.000) 1.195 23.209 ( 2.305 0.000 0.000) 2.305 23.214 ( 2.069 -0.000 -0.000) 2.069 23.227 ( 0.179 -0.000 -0.000) 0.179 23.284 ( -1.010 -0.000 -0.000) 1.010 24.408 ( 11.438 -0.000 -0.000) 11.438 24.551 ( 2.997 -0.000 -0.000) 2.997 24.600 ( 5.379 -0.000 -0.000) 5.379 24.804 ( 1.294 -0.000 -0.000) 1.294 25.099 ( -15.383 -0.000 -0.000) 15.383 25.683 ( 2.349 -0.000 -0.000) 2.349 25.919 ( -4.240 -0.000 -0.000) 4.240 26.225 ( -14.112 -0.000 -0.000) 14.112 26.316 ( 22.875 -0.000 -0.000) 22.875 26.723 ( 2.552 -0.000 -0.000) 2.552 26.895 ( 0.471 -0.000 -0.000) 0.471 27.947 ( -18.376 -0.000 -0.000) 18.376 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.706 ( 24.052 0.000 0.000) 24.052 0.706 ( 24.052 0.000 0.000) 24.052 1.239 ( 32.167 0.000 0.000) 32.167 1.883 ( 8.752 0.000 0.000) 8.752 1.902 ( 5.844 0.000 0.000) 5.844 1.902 ( 5.844 0.000 0.000) 5.844 2.468 ( 11.171 0.000 0.000) 11.171 2.763 ( 26.114 0.000 0.000) 26.114 2.763 ( 26.114 0.000 0.000) 26.114 4.720 ( 15.430 0.000 0.000) 15.430 5.378 ( -26.201 -0.000 -0.000) 26.201 5.879 ( 0.006 0.000 0.000) 0.006 5.879 ( 0.006 0.000 0.000) 0.006 6.259 ( -6.952 -0.000 -0.000) 6.952 6.306 ( -4.169 -0.000 -0.000) 4.169 6.306 ( -4.169 -0.000 -0.000) 4.169 6.546 ( -5.570 -0.000 -0.000) 5.570 6.667 ( 2.400 0.000 0.000) 2.400 7.853 ( -10.830 -0.000 -0.000) 10.830 7.853 ( -10.830 -0.000 -0.000) 10.830 7.923 ( -5.928 -0.000 -0.000) 5.928 8.080 ( 29.063 0.000 0.000) 29.063 9.764 ( 2.077 0.000 0.000) 2.077 10.170 ( -4.665 -0.000 -0.000) 4.665 10.307 ( 2.983 0.000 0.000) 2.983 10.463 ( -1.853 -0.000 -0.000) 1.853 10.463 ( -1.853 -0.000 -0.000) 1.853 10.598 ( 5.603 0.000 0.000) 5.603 11.469 ( -3.777 -0.000 -0.000) 3.777 11.469 ( -3.777 -0.000 -0.000) 3.777 12.104 ( -2.199 -0.000 -0.000) 2.199 14.611 ( -37.916 -0.000 -0.000) 37.916 15.420 ( 6.960 0.000 0.000) 6.960 15.420 ( 6.960 0.000 0.000) 6.960 17.397 ( -11.857 -0.000 -0.000) 11.857 18.231 ( 34.114 0.000 0.000) 34.114 22.957 ( 5.981 0.000 0.000) 5.981 23.022 ( -2.685 -0.000 -0.000) 2.685 23.022 ( -2.685 -0.000 -0.000) 2.685 23.100 ( 0.048 0.000 0.000) 0.048 23.146 ( 1.245 0.000 0.000) 1.245 23.146 ( 1.245 0.000 0.000) 1.245 24.442 ( -9.024 -0.000 -0.000) 9.024 24.442 ( -9.024 -0.000 -0.000) 9.024 24.813 ( 6.486 0.000 0.000) 6.486 24.877 ( 2.216 0.000 0.000) 2.216 25.145 ( 3.693 0.000 0.000) 3.693 25.145 ( 3.693 0.000 0.000) 3.693 25.931 ( -18.207 -0.000 -0.000) 18.207 26.366 ( 11.088 0.000 0.000) 11.088 26.366 ( 11.088 0.000 0.000) 11.088 26.866 ( -5.908 -0.000 -0.000) 5.908 26.984 ( -0.690 -0.000 -0.000) 0.690 28.164 ( 1.112 0.000 0.000) 1.112 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.539 ( 0.465 0.465 1.018) 1.212 1.557 ( -0.835 -0.835 0.821) 1.438 1.849 ( 3.482 3.482 0.755) 4.982 2.608 ( 23.421 23.421 -4.614) 33.443 2.697 ( 17.918 17.918 3.753) 25.616 3.049 ( 10.319 10.319 -19.622) 24.453 3.340 ( 3.694 3.694 35.350) 35.734 3.643 ( -0.265 -0.265 26.787) 26.789 3.663 ( -7.746 -7.746 10.428) 15.124 4.192 ( -19.962 -19.962 -21.807) 35.672 4.307 ( -25.896 -25.896 -18.932) 41.226 5.525 ( 3.694 3.694 6.320) 8.200 5.699 ( -3.787 -3.787 -4.862) 7.233 5.749 ( -3.605 -3.605 0.627) 5.136 6.051 ( 13.299 13.299 14.591) 23.804 6.402 ( -1.339 -1.339 -10.934) 11.097 6.534 ( -2.565 -2.565 -5.025) 6.198 7.138 ( 9.035 9.035 5.231) 13.806 7.445 ( 0.944 0.944 -3.755) 3.985 7.446 ( 0.571 0.571 -5.423) 5.483 7.582 ( -4.276 -4.276 0.128) 6.049 9.462 ( -4.049 -4.049 4.267) 7.141 9.968 ( 9.121 9.121 8.818) 15.625 10.017 ( 3.953 3.953 1.793) 5.871 10.130 ( 0.878 0.878 -4.641) 4.805 10.244 ( -2.706 -2.706 2.658) 4.659 10.333 ( -2.526 -2.526 -12.711) 13.203 10.583 ( -8.229 -8.229 4.023) 12.313 11.449 ( 3.067 3.067 -0.973) 4.445 11.461 ( 2.390 2.390 -0.967) 3.516 12.806 ( 15.797 15.797 8.769) 23.999 13.369 ( -0.918 -0.918 -30.524) 30.551 14.043 ( -24.804 -24.804 18.284) 39.557 16.774 ( 20.920 20.920 12.341) 32.056 17.395 ( 2.881 2.881 -30.425) 30.697 18.120 ( -22.163 -22.163 22.074) 38.336 23.164 ( 2.649 2.649 -0.623) 3.798 23.186 ( 1.452 1.452 0.903) 2.243 23.204 ( 1.904 1.904 1.085) 2.903 23.235 ( 0.924 0.924 -0.922) 1.599 23.245 ( 0.852 0.852 -0.616) 1.353 23.255 ( 0.506 0.506 -0.663) 0.976 24.539 ( 7.023 7.023 -4.116) 10.751 24.553 ( 5.842 5.842 -3.488) 8.968 24.663 ( 2.877 2.877 5.916) 7.180 24.860 ( -3.315 -3.315 -4.889) 6.773 24.901 ( -4.652 -4.652 4.289) 7.854 25.647 ( 5.994 5.994 -14.632) 16.910 25.983 ( -8.894 -8.894 10.772) 16.559 26.071 ( -9.466 -9.466 5.659) 14.535 26.457 ( 17.685 17.685 6.944) 25.957 26.827 ( 1.136 1.136 -6.898) 7.083 26.891 ( -3.258 -3.258 -2.961) 5.477 27.757 ( -12.341 -12.341 2.943) 17.700 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.054 ( 20.016 -0.375 0.000) 20.020 1.195 ( 15.996 -16.227 0.000) 22.786 1.547 ( 6.578 -4.017 0.000) 7.708 1.918 ( 14.308 6.695 0.000) 15.797 1.959 ( 8.843 7.314 0.000) 11.476 2.381 ( 27.870 -18.583 0.000) 33.497 2.614 ( 13.272 4.666 0.000) 14.068 3.176 ( 26.901 1.656 0.000) 26.952 3.382 ( 30.038 -21.770 0.000) 37.098 4.984 ( -25.527 -2.203 -0.000) 25.622 5.022 ( 16.943 -4.949 0.000) 17.651 5.728 ( -1.397 18.309 -0.000) 18.362 5.879 ( 0.183 0.242 -0.000) 0.303 6.028 ( -9.219 9.882 -0.000) 13.515 6.169 ( -6.213 5.305 -0.000) 8.170 6.344 ( -5.069 -8.121 0.000) 9.573 6.503 ( -6.721 -4.412 -0.000) 8.040 6.691 ( 0.581 -1.446 0.000) 1.558 7.634 ( -12.933 3.090 -0.000) 13.297 7.640 ( -14.247 2.716 -0.000) 14.504 7.824 ( -6.271 0.934 -0.000) 6.340 8.621 ( 30.650 -10.214 0.000) 32.307 9.807 ( 1.956 -1.433 0.000) 2.424 10.105 ( -4.959 -0.998 -0.000) 5.058 10.324 ( 2.099 5.167 -0.000) 5.577 10.394 ( -1.195 2.989 -0.000) 3.219 10.411 ( -2.574 2.175 -0.000) 3.369 10.732 ( 5.057 -5.033 0.000) 7.135 11.382 ( -5.372 1.866 -0.000) 5.687 11.403 ( -5.067 -0.552 -0.000) 5.097 12.107 ( -2.822 -5.013 0.000) 5.753 14.000 ( -39.319 1.919 -0.000) 39.366 15.458 ( 11.276 11.628 -0.000) 16.198 15.551 ( 9.540 -0.007 0.000) 9.540 17.276 ( -15.920 -10.410 -0.000) 19.022 18.710 ( 35.330 6.963 0.000) 36.010 22.972 ( -2.312 1.349 -0.000) 2.677 23.030 ( -1.195 -4.658 0.000) 4.809 23.071 ( 4.368 -3.490 0.000) 5.591 23.110 ( -0.043 -1.246 0.000) 1.246 23.162 ( 0.623 -0.156 0.000) 0.642 23.177 ( 0.215 -2.185 0.000) 2.196 24.313 ( -6.628 0.971 -0.000) 6.698 24.353 ( -7.115 -4.195 -0.000) 8.260 24.733 ( -2.491 7.801 -0.000) 8.189 24.936 ( 7.467 8.798 -0.000) 11.540 25.202 ( 3.998 -5.810 0.000) 7.053 25.270 ( -3.131 -13.590 0.000) 13.946 25.645 ( -23.293 -3.940 -0.000) 23.624 26.466 ( 16.073 13.878 0.000) 21.235 26.556 ( 16.549 3.581 0.000) 16.932 26.802 ( -5.095 -1.258 -0.000) 5.248 26.976 ( -0.955 0.100 -0.000) 0.961 28.172 ( -0.570 -1.177 0.000) 1.308 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.296 ( 12.530 0.702 0.000) 12.550 1.496 ( 4.533 -3.930 0.000) 6.000 1.638 ( -0.463 -3.746 0.000) 3.775 1.935 ( 9.508 12.787 -0.000) 15.935 2.230 ( 23.304 -7.079 0.000) 24.355 2.708 ( 9.911 6.596 0.000) 11.905 3.106 ( 24.489 -17.421 0.000) 30.053 3.413 ( 17.792 9.883 0.000) 20.352 4.175 ( 25.728 -24.154 0.000) 35.290 4.707 ( -17.232 -3.206 -0.000) 17.527 5.286 ( 5.075 5.949 -0.000) 7.820 5.419 ( 5.051 9.984 -0.000) 11.189 5.732 ( -6.562 10.922 -0.000) 12.741 5.877 ( -0.010 0.691 -0.000) 0.691 6.026 ( -4.522 2.759 -0.000) 5.297 6.173 ( -15.529 9.505 -0.000) 18.207 6.584 ( 1.373 -11.600 0.000) 11.681 6.747 ( -1.222 -5.648 0.000) 5.779 7.367 ( -15.406 3.252 -0.000) 15.745 7.441 ( -9.931 -1.184 -0.000) 10.002 7.725 ( -4.087 1.285 -0.000) 4.284 9.239 ( 26.863 -13.315 0.000) 29.982 9.857 ( 1.207 -1.795 0.000) 2.164 10.050 ( -4.830 -0.606 -0.000) 4.867 10.174 ( -5.549 9.831 -0.000) 11.288 10.306 ( -1.960 4.031 -0.000) 4.482 10.402 ( 3.405 2.264 0.000) 4.089 10.857 ( 2.819 -3.033 0.000) 4.141 11.280 ( -4.841 0.534 -0.000) 4.870 11.347 ( -5.175 -2.460 -0.000) 5.730 12.158 ( -1.577 -5.697 0.000) 5.911 13.459 ( -33.683 -5.177 -0.000) 34.078 15.445 ( 15.440 16.198 -0.000) 22.377 15.677 ( 9.266 2.674 0.000) 9.644 17.209 ( -18.398 -14.905 -0.000) 23.678 19.042 ( 31.188 15.860 0.000) 34.990 22.924 ( -1.325 1.068 -0.000) 1.702 23.094 ( -0.563 -4.811 0.000) 4.844 23.128 ( -0.230 -1.325 0.000) 1.345 23.170 ( 0.084 -0.455 0.000) 0.463 23.174 ( 0.907 -3.901 0.000) 4.005 23.210 ( -1.247 -3.136 0.000) 3.375 24.224 ( -4.048 0.049 -0.000) 4.048 24.348 ( -5.615 -7.192 0.000) 9.125 24.591 ( -1.749 5.790 -0.000) 6.048 24.892 ( 3.775 6.076 -0.000) 7.153 25.338 ( -13.340 -7.853 -0.000) 15.480 25.406 ( -7.663 -15.198 0.000) 17.020 25.431 ( -7.191 -9.259 0.000) 11.724 26.454 ( 16.247 19.120 -0.000) 25.091 26.717 ( 16.180 8.902 0.000) 18.467 26.763 ( 1.619 1.506 0.000) 2.211 26.925 ( -0.770 4.914 -0.000) 4.974 28.190 ( -2.114 -3.678 0.000) 4.242 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.390 ( 10.244 -3.960 3.960) 11.675 1.400 ( 8.643 -5.459 5.459) 11.589 1.601 ( 0.280 -3.299 3.299) 4.674 2.050 ( 16.489 5.935 -5.935) 18.502 2.201 ( 16.632 -0.038 0.038) 16.632 2.793 ( 13.400 4.938 -4.938) 15.110 2.918 ( 32.419 -9.355 9.355) 35.014 3.653 ( 31.269 -0.031 0.031) 31.269 3.793 ( 16.845 -4.748 4.748) 18.134 4.675 ( -17.237 -6.971 6.971) 19.857 5.303 ( 15.009 -0.739 0.739) 15.046 5.624 ( -8.752 14.096 -14.096) 21.771 5.697 ( -0.124 8.855 -8.855) 12.523 5.921 ( -2.674 1.883 -1.883) 3.774 6.021 ( -5.665 4.502 -4.502) 8.522 6.352 ( -6.379 -7.151 7.151) 11.957 6.433 ( -10.978 -5.900 5.900) 13.789 6.690 ( 0.971 -1.381 1.381) 2.181 7.410 ( -14.876 0.246 -0.246) 14.880 7.419 ( -14.513 -0.140 0.140) 14.514 7.733 ( -4.542 0.943 -0.943) 4.734 9.134 ( 29.056 -7.137 7.137) 30.759 9.844 ( 1.417 -1.548 1.548) 2.608 10.037 ( -4.672 -0.502 0.502) 4.725 10.232 ( -2.588 8.005 -8.005) 11.613 10.359 ( -1.083 1.255 -1.255) 2.079 10.437 ( 0.152 -0.096 0.096) 0.204 10.814 ( 4.419 -0.970 0.970) 4.627 11.302 ( -5.885 -0.313 0.313) 5.902 11.316 ( -5.942 -1.010 1.010) 6.112 12.120 ( -2.358 -7.093 7.093) 10.305 13.411 ( -37.600 0.100 -0.100) 37.601 15.443 ( 14.782 17.416 -17.416) 28.725 15.853 ( 12.097 -8.346 8.346) 16.901 17.071 ( -18.827 -6.342 6.342) 20.854 19.163 ( 34.545 10.407 -10.407) 37.549 22.977 ( -1.431 -1.919 1.919) 3.068 23.011 ( -2.178 -3.688 3.688) 5.651 23.115 ( -0.046 -1.009 1.009) 1.427 23.141 ( 1.780 -1.644 1.644) 2.927 23.175 ( -0.108 -0.719 0.719) 1.022 23.181 ( -0.421 -1.084 1.084) 1.590 24.251 ( -5.347 -1.880 1.880) 5.972 24.269 ( -5.099 -2.872 2.872) 6.519 24.656 ( -1.364 4.046 -4.046) 5.883 25.015 ( -7.611 2.205 -2.205) 8.225 25.086 ( 5.547 0.912 -0.912) 5.695 25.308 ( -25.273 -4.402 4.402) 26.028 25.433 ( 0.700 -13.110 13.110) 18.553 26.681 ( 13.960 9.764 -9.764) 19.635 26.683 ( 13.909 8.989 -8.989) 18.842 26.774 ( 4.068 0.466 -0.466) 4.121 27.010 ( 3.127 -1.115 1.115) 3.503 28.138 ( -2.920 -0.111 0.111) 2.925 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.391 ( 3.214 3.214 -0.000) 4.545 1.538 ( 2.350 2.350 -0.000) 3.323 1.672 ( -1.686 -1.686 -0.000) 2.384 1.897 ( 13.180 13.180 -0.000) 18.639 2.582 ( 8.543 8.543 -0.000) 12.082 2.680 ( 5.233 5.233 -0.000) 7.400 3.264 ( 9.550 9.550 -0.000) 13.506 3.673 ( 1.011 1.011 -0.000) 1.430 4.475 ( 1.107 1.107 -0.000) 1.566 4.706 ( 1.096 1.096 -0.000) 1.549 5.142 ( 0.724 0.724 0.000) 1.024 5.494 ( 5.709 5.709 -0.000) 8.073 5.667 ( 2.635 2.635 -0.000) 3.726 5.771 ( -1.739 -1.739 -0.000) 2.459 5.911 ( 0.279 0.279 0.000) 0.395 5.976 ( -0.435 -0.435 -0.000) 0.615 6.734 ( -7.896 -7.896 -0.000) 11.166 6.790 ( -0.764 -0.764 -0.000) 1.081 7.176 ( -6.720 -6.720 -0.000) 9.503 7.377 ( -5.990 -5.990 -0.000) 8.470 7.682 ( -0.686 -0.686 -0.000) 0.970 9.738 ( 4.737 4.737 -0.000) 6.699 9.825 ( 3.543 3.543 -0.000) 5.011 9.882 ( -0.395 -0.395 -0.000) 0.559 10.059 ( -3.649 -3.649 -0.000) 5.161 10.258 ( 1.393 1.393 -0.000) 1.970 10.412 ( 3.424 3.424 -0.000) 4.842 10.900 ( 0.002 0.002 -0.000) 0.003 11.239 ( -2.189 -2.189 -0.000) 3.095 11.326 ( -4.484 -4.484 -0.000) 6.342 12.198 ( -2.247 -2.247 -0.000) 3.178 13.230 ( -20.854 -20.854 -0.000) 29.492 15.440 ( 17.292 17.292 -0.000) 24.454 15.729 ( 6.450 6.450 -0.000) 9.121 17.181 ( -17.719 -17.719 -0.000) 25.058 19.157 ( 24.373 24.373 -0.000) 34.469 22.906 ( -0.032 -0.032 -0.000) 0.045 23.131 ( -1.977 -1.977 0.000) 2.795 23.136 ( -0.646 -0.646 -0.000) 0.913 23.173 ( -0.487 -0.487 -0.000) 0.688 23.207 ( -1.482 -1.482 -0.000) 2.096 23.230 ( -3.681 -3.681 -0.000) 5.206 24.193 ( -1.743 -1.743 -0.000) 2.465 24.367 ( -6.828 -6.828 -0.000) 9.656 24.532 ( 1.695 1.695 -0.000) 2.397 24.877 ( 3.543 3.543 -0.000) 5.010 25.240 ( -17.208 -17.208 -0.000) 24.336 25.460 ( -13.783 -13.783 -0.000) 19.493 25.508 ( -2.168 -2.168 -0.000) 3.066 26.422 ( 16.956 16.956 -0.000) 23.980 26.774 ( 12.959 12.959 -0.000) 18.327 26.783 ( 6.727 6.727 -0.000) 9.514 26.856 ( 1.974 1.974 -0.000) 2.792 28.204 ( -3.558 -3.558 -0.000) 5.032 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.479 ( 1.502 -0.766 6.565) 6.778 1.540 ( 0.842 -2.398 0.212) 2.550 1.659 ( -1.167 -3.933 3.665) 5.501 2.158 ( 18.396 15.774 3.716) 24.516 2.535 ( 18.860 -6.595 -6.285) 20.945 2.815 ( 4.438 11.615 -3.237) 12.848 3.482 ( 20.010 -3.737 8.107) 21.911 3.708 ( 7.543 11.977 9.261) 16.915 4.302 ( 18.169 -15.505 -15.864) 28.674 4.633 ( 0.754 4.251 -2.949) 5.228 5.098 ( -12.484 16.208 -18.311) 27.456 5.574 ( 10.697 2.596 1.421) 11.099 5.694 ( 7.411 -3.960 4.946) 9.750 5.877 ( -0.245 1.913 -0.249) 1.945 5.910 ( -2.748 1.340 -4.626) 5.545 6.096 ( -13.361 11.719 13.678) 22.426 6.486 ( -10.549 -14.923 -8.409) 20.117 6.799 ( 3.220 -6.551 7.191) 10.247 7.179 ( -13.587 -0.114 5.590) 14.692 7.280 ( -11.089 -6.665 -0.347) 12.942 7.674 ( -1.567 0.594 -0.926) 1.914 9.650 ( 22.864 -8.221 3.347) 24.526 9.886 ( 0.504 -1.562 2.152) 2.706 9.974 ( -3.533 3.265 -1.312) 4.986 10.055 ( -4.692 7.744 -1.989) 9.270 10.266 ( -4.348 1.940 -2.621) 5.435 10.448 ( 3.631 2.858 -1.479) 4.852 10.872 ( 2.745 0.757 -2.947) 4.098 11.234 ( -4.445 -1.976 2.961) 5.694 11.271 ( -5.816 -4.360 1.628) 7.449 12.229 ( -0.291 -7.855 11.948) 14.302 12.950 ( -30.184 -10.004 -3.080) 31.947 15.419 ( 17.485 18.131 -21.989) 33.436 16.094 ( 10.534 0.647 21.384) 23.846 16.912 ( -19.593 -12.481 -2.578) 23.373 19.409 ( 29.562 21.150 -12.459) 38.425 22.961 ( -0.633 0.296 6.261) 6.300 23.080 ( -1.554 -6.471 0.532) 6.676 23.123 ( -1.918 -1.575 0.835) 2.619 23.167 ( -1.260 -1.817 0.667) 2.309 23.176 ( -1.309 -0.933 1.182) 1.996 23.194 ( -1.299 -1.835 0.319) 2.271 24.204 ( -3.364 -1.602 4.161) 5.586 24.275 ( -5.399 -6.507 1.444) 8.578 24.598 ( 0.926 3.026 2.768) 4.204 24.883 ( -4.677 -0.273 -3.383) 5.778 25.057 ( -20.845 -10.875 4.828) 24.002 25.176 ( -1.718 -5.019 -5.721) 7.802 25.601 ( -3.531 -10.441 14.168) 17.950 26.620 ( 9.621 13.446 -3.769) 16.958 26.745 ( 6.318 4.755 -10.736) 13.334 26.891 ( 14.702 7.886 -2.859) 16.926 27.032 ( 7.357 8.679 0.877) 11.411 28.110 ( -3.708 -2.916 -3.042) 5.612 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.539 ( -2.196 -2.196 1.072) 3.286 1.539 ( -1.447 -1.447 2.571) 3.286 1.680 ( -3.823 -3.823 3.823) 6.621 2.500 ( 4.468 4.468 -19.554) 20.549 2.500 ( 14.525 14.525 0.561) 20.549 2.793 ( 1.827 1.827 -1.827) 3.165 3.798 ( -0.814 -0.814 -3.482) 3.668 3.798 ( 2.050 2.050 2.245) 3.668 4.543 ( 8.484 8.484 -12.119) 17.054 4.543 ( 10.907 10.907 -7.272) 17.054 4.617 ( 10.304 10.304 -10.304) 17.848 5.735 ( 0.442 0.442 -8.182) 8.206 5.735 ( 5.602 5.602 2.138) 8.206 5.879 ( 1.761 1.761 -1.761) 3.049 6.075 ( -10.095 -10.095 10.095) 17.486 6.112 ( -7.290 -7.290 -5.170) 11.533 6.112 ( 1.017 1.017 11.443) 11.533 6.931 ( -4.538 -4.538 4.538) 7.860 7.138 ( -8.247 -8.247 5.034) 12.703 7.138 ( -6.105 -6.105 9.318) 12.703 7.655 ( 0.370 0.370 -0.370) 0.641 9.885 ( 7.140 7.140 -7.140) 12.367 9.930 ( -2.248 -2.248 0.286) 3.191 9.930 ( -0.940 -0.940 2.902) 3.191 10.083 ( -3.643 -3.643 -8.533) 9.968 10.083 ( 4.475 4.475 7.701) 9.968 10.465 ( 3.006 3.006 -3.006) 5.206 10.868 ( 3.624 3.624 -3.624) 6.277 11.232 ( -4.747 -4.747 3.721) 7.676 11.232 ( -4.063 -4.063 5.089) 7.676 12.506 ( -17.149 -17.149 -4.102) 24.597 12.506 ( -2.982 -2.982 24.233) 24.597 15.386 ( 19.958 19.958 -19.958) 34.568 16.541 ( -14.377 -14.377 -9.064) 22.260 16.541 ( 1.250 1.250 22.190) 22.260 19.538 ( 23.121 23.121 -23.121) 40.046 23.044 ( -2.297 -2.297 2.297) 3.979 23.077 ( -3.892 -3.892 1.750) 5.775 23.077 ( -2.464 -2.464 4.606) 5.775 23.164 ( -0.794 -0.794 0.794) 1.375 23.180 ( -1.473 -1.473 0.938) 2.284 23.180 ( -1.116 -1.116 1.651) 2.284 24.230 ( -4.797 -4.797 2.848) 7.358 24.230 ( -3.497 -3.497 5.447) 7.358 24.712 ( -4.192 -4.192 -5.324) 7.968 24.712 ( 2.152 2.152 7.364) 7.968 24.924 ( -13.121 -13.121 13.121) 22.726 25.148 ( 0.548 0.548 -0.548) 0.949 25.688 ( -10.038 -10.038 10.038) 17.385 26.679 ( 6.906 6.906 -9.958) 13.948 26.679 ( 8.941 8.941 -5.889) 13.948 27.048 ( 6.478 6.478 -11.817) 14.952 27.048 ( 10.037 10.037 -4.698) 14.952 28.048 ( -0.730 -0.730 0.730) 1.265 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.545 ( -0.000 -0.000 -0.000) 0.000 1.545 ( -0.000 -0.000 -0.000) 0.000 1.901 ( -0.000 -0.000 -0.000) 0.000 3.198 ( -9.129 -9.129 -9.129) 15.813 3.198 ( 4.521 4.521 4.521) 7.831 3.198 ( 4.608 4.608 4.608) 7.982 3.502 ( -6.749 -6.749 -6.749) 11.690 3.502 ( -6.621 -6.621 -6.621) 11.468 3.502 ( 13.370 13.370 13.370) 23.157 3.717 ( -0.000 -0.000 -0.000) 0.000 3.717 ( -0.000 -0.000 -0.000) 0.000 5.638 ( -1.754 -1.754 -1.754) 3.038 5.638 ( -1.720 -1.720 -1.720) 2.980 5.638 ( 3.474 3.474 3.474) 6.017 6.379 ( -3.745 -3.745 -3.745) 6.486 6.379 ( -3.673 -3.673 -3.673) 6.363 6.379 ( 7.418 7.418 7.418) 12.848 7.328 ( -0.000 -0.000 -0.000) 0.000 7.461 ( -0.636 -0.636 -0.636) 1.101 7.461 ( -0.624 -0.624 -0.624) 1.080 7.461 ( 1.260 1.260 1.260) 2.182 9.375 ( -0.000 -0.000 -0.000) 0.000 10.140 ( -1.886 -1.886 -1.886) 3.267 10.140 ( -1.851 -1.851 -1.851) 3.205 10.140 ( 3.737 3.737 3.737) 6.473 10.293 ( -5.004 -5.004 -5.004) 8.667 10.293 ( -4.909 -4.909 -4.909) 8.502 10.293 ( 9.913 9.913 9.913) 17.169 11.500 ( -0.000 -0.000 -0.000) 0.000 11.500 ( -0.000 -0.000 -0.000) 0.000 13.354 ( -9.673 -9.673 -9.673) 16.754 13.354 ( -9.489 -9.489 -9.489) 16.435 13.354 ( 19.162 19.162 19.162) 33.189 17.437 ( -10.643 -10.643 -10.643) 18.435 17.437 ( -10.441 -10.441 -10.441) 18.085 17.437 ( 21.085 21.085 21.085) 36.520 23.190 ( -0.000 -0.000 -0.000) 0.000 23.240 ( -0.911 -0.911 -0.911) 1.578 23.240 ( 0.451 0.451 0.451) 0.782 23.240 ( 0.460 0.460 0.460) 0.797 23.254 ( -0.000 -0.000 -0.000) 0.000 23.254 ( -0.000 -0.000 -0.000) 0.000 24.710 ( 0.000 0.000 0.000) 0.000 24.710 ( 0.000 0.000 0.000) 0.000 24.745 ( -2.416 -2.416 -2.416) 4.184 24.745 ( -2.370 -2.370 -2.370) 4.105 24.745 ( 4.786 4.786 4.786) 8.289 25.832 ( -6.126 -6.126 -6.126) 10.611 25.832 ( 3.034 3.034 3.034) 5.255 25.832 ( 3.092 3.092 3.092) 5.356 26.834 ( -1.285 -1.285 -1.285) 2.226 26.834 ( -1.261 -1.261 -1.261) 2.184 26.834 ( 2.546 2.546 2.546) 4.409 27.475 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.323 ( 13.799 0.000 0.000) 13.799 1.323 ( 13.799 0.000 0.000) 13.799 1.539 ( -1.071 -0.000 -0.000) 1.071 2.204 ( 15.581 0.000 0.000) 15.581 2.204 ( 15.581 0.000 0.000) 15.581 2.726 ( 36.725 0.000 0.000) 36.725 2.945 ( 19.157 0.000 0.000) 19.157 3.651 ( 31.101 0.000 0.000) 31.101 3.651 ( 31.101 0.000 0.000) 31.101 4.548 ( -27.045 -0.000 -0.000) 27.045 5.283 ( 19.923 0.000 0.000) 19.923 5.886 ( 0.544 0.000 0.000) 0.544 5.886 ( 0.544 0.000 0.000) 0.544 6.000 ( -10.773 -0.000 -0.000) 10.773 6.134 ( -7.287 -0.000 -0.000) 7.287 6.134 ( -7.287 -0.000 -0.000) 7.287 6.264 ( -13.036 -0.000 -0.000) 13.036 6.687 ( -1.036 -0.000 -0.000) 1.036 7.418 ( -17.258 -0.000 -0.000) 17.258 7.418 ( -17.258 -0.000 -0.000) 17.258 7.746 ( -4.760 -0.000 -0.000) 4.760 9.022 ( 31.433 0.000 0.000) 31.433 9.821 ( 1.472 0.000 0.000) 1.472 10.025 ( -4.748 -0.000 -0.000) 4.748 10.380 ( -3.630 -0.000 -0.000) 3.630 10.380 ( -3.630 -0.000 -0.000) 3.630 10.429 ( 4.778 0.000 0.000) 4.778 10.774 ( 5.765 0.000 0.000) 5.765 11.305 ( -6.594 -0.000 -0.000) 6.594 11.305 ( -6.594 -0.000 -0.000) 6.594 12.007 ( -4.010 -0.000 -0.000) 4.010 13.410 ( -39.633 -0.000 -0.000) 39.633 15.728 ( 12.927 0.000 0.000) 12.927 15.728 ( 12.927 0.000 0.000) 12.927 16.957 ( -16.322 -0.000 -0.000) 16.322 19.322 ( 37.071 0.000 0.000) 37.071 22.949 ( -2.020 -0.000 -0.000) 2.020 22.949 ( -2.020 -0.000 -0.000) 2.020 23.097 ( -0.410 -0.000 -0.000) 0.410 23.117 ( 3.084 0.000 0.000) 3.084 23.164 ( -0.216 -0.000 -0.000) 0.216 23.164 ( -0.216 -0.000 -0.000) 0.216 24.226 ( -5.438 -0.000 -0.000) 5.438 24.226 ( -5.438 -0.000 -0.000) 5.438 24.772 ( -2.835 -0.000 -0.000) 2.835 25.056 ( -8.007 -0.000 -0.000) 8.007 25.056 ( -8.007 -0.000 -0.000) 8.007 25.224 ( 13.856 0.000 0.000) 13.856 25.233 ( -26.850 -0.000 -0.000) 26.850 26.757 ( -0.213 -0.000 -0.000) 0.213 26.876 ( 20.584 0.000 0.000) 20.584 26.876 ( 20.584 0.000 0.000) 20.584 26.938 ( -1.860 -0.000 -0.000) 1.860 28.115 ( -5.097 -0.000 -0.000) 5.097 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.437 ( 3.803 1.592 0.000) 4.123 1.491 ( 3.077 -3.757 0.000) 4.856 1.558 ( -1.235 -4.693 0.000) 4.852 2.371 ( 19.742 12.911 0.000) 23.589 2.508 ( 22.088 -3.916 0.000) 22.433 3.089 ( 14.369 13.933 0.000) 20.015 3.327 ( 30.267 -7.070 0.000) 31.082 3.847 ( 7.822 18.996 -0.000) 20.543 4.241 ( 24.519 -14.955 0.000) 28.720 4.440 ( 5.163 -16.761 0.000) 17.538 5.489 ( 0.470 14.288 -0.000) 14.296 5.622 ( 3.082 8.496 -0.000) 9.038 5.811 ( -4.421 9.396 -0.000) 10.384 5.887 ( -0.756 1.011 -0.000) 1.263 5.983 ( -6.091 1.829 -0.000) 6.359 6.040 ( -12.470 1.253 -0.000) 12.533 6.277 ( -9.629 -19.666 0.000) 21.897 6.683 ( 0.089 -2.608 0.000) 2.609 7.146 ( -17.248 1.217 -0.000) 17.291 7.196 ( -15.369 -4.824 -0.000) 16.108 7.688 ( -2.441 0.422 -0.000) 2.477 9.510 ( 26.959 -5.420 0.000) 27.499 9.849 ( 0.877 -1.220 0.000) 1.503 9.966 ( -4.113 -1.029 -0.000) 4.239 10.249 ( -4.801 9.144 -0.000) 10.328 10.312 ( -3.177 1.260 -0.000) 3.418 10.490 ( 4.284 1.328 0.000) 4.485 10.875 ( 4.552 -1.791 0.000) 4.891 11.202 ( -5.809 0.200 -0.000) 5.813 11.219 ( -6.458 -1.605 -0.000) 6.655 12.014 ( -2.828 -7.886 0.000) 8.378 12.867 ( -34.568 -3.417 -0.000) 34.737 15.868 ( 14.541 8.031 0.000) 16.611 15.899 ( 12.490 3.628 0.000) 13.006 16.769 ( -16.547 -7.365 -0.000) 18.112 19.765 ( 33.830 12.774 0.000) 36.162 22.919 ( -1.067 0.599 -0.000) 1.224 22.975 ( -1.412 -6.239 0.000) 6.397 23.093 ( -1.809 -1.250 -0.000) 2.199 23.142 ( -0.564 -0.851 0.000) 1.021 23.156 ( -1.037 -0.319 -0.000) 1.085 23.166 ( -1.070 -1.436 0.000) 1.791 24.161 ( -3.583 -0.506 -0.000) 3.618 24.186 ( -4.276 -3.800 -0.000) 5.721 24.659 ( -1.926 6.423 -0.000) 6.705 24.869 ( -22.629 -5.190 -0.000) 23.216 24.930 ( -9.729 -1.158 -0.000) 9.797 25.038 ( -10.081 -12.191 0.000) 15.819 25.441 ( 11.314 -1.078 0.000) 11.365 26.762 ( 2.883 3.087 -0.000) 4.224 26.874 ( 2.141 4.536 -0.000) 5.016 27.107 ( 16.125 8.864 0.000) 18.401 27.130 ( 18.720 6.434 0.000) 19.795 28.053 ( -7.257 -4.836 -0.000) 8.721 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.446 ( 0.776 0.776 -0.000) 1.098 1.536 ( -1.728 -1.728 -0.000) 2.444 1.591 ( -3.548 -3.548 -0.000) 5.018 2.419 ( 19.300 19.300 -0.000) 27.294 2.866 ( 8.818 8.818 -0.000) 12.471 2.963 ( 9.561 9.561 -0.000) 13.521 3.586 ( 13.468 13.468 -0.000) 19.046 3.767 ( 6.386 6.386 0.000) 9.031 4.584 ( 6.544 6.544 -0.000) 9.254 4.782 ( 4.273 4.273 -0.000) 6.043 5.164 ( 0.538 0.538 0.000) 0.761 5.677 ( 0.369 0.369 -0.000) 0.522 5.708 ( 2.847 2.847 -0.000) 4.027 5.751 ( 2.157 2.157 0.000) 3.050 5.920 ( 0.278 0.278 -0.000) 0.392 5.951 ( -1.354 -1.354 -0.000) 1.914 6.378 ( -15.691 -15.691 -0.000) 22.191 6.758 ( -1.363 -1.363 -0.000) 1.927 6.944 ( -7.804 -7.804 -0.000) 11.036 7.118 ( -10.671 -10.671 -0.000) 15.091 7.666 ( -0.395 -0.395 -0.000) 0.559 9.870 ( -0.379 -0.379 -0.000) 0.536 9.902 ( 3.301 3.301 0.000) 4.669 9.965 ( 5.477 5.477 -0.000) 7.745 9.975 ( 0.690 0.690 0.000) 0.976 10.275 ( -0.650 -0.650 -0.000) 0.920 10.513 ( 3.069 3.069 -0.000) 4.340 10.927 ( 2.019 2.019 -0.000) 2.855 11.161 ( -2.768 -2.768 -0.000) 3.915 11.170 ( -5.139 -5.139 0.000) 7.268 12.091 ( -4.796 -4.796 -0.000) 6.782 12.590 ( -20.358 -20.358 -0.000) 28.791 15.920 ( 13.347 13.347 -0.000) 18.875 15.968 ( 8.705 8.705 -0.000) 12.311 16.695 ( -13.667 -13.667 -0.000) 19.328 19.926 ( 25.426 25.426 0.000) 35.958 22.905 ( 0.029 0.029 -0.000) 0.042 23.051 ( -3.261 -3.261 0.000) 4.612 23.063 ( -4.096 -4.096 -0.000) 5.793 23.142 ( -1.039 -1.039 -0.000) 1.469 23.148 ( -1.107 -1.107 0.000) 1.565 23.169 ( -1.675 -1.675 -0.000) 2.368 24.137 ( -1.819 -1.819 -0.000) 2.573 24.187 ( -4.678 -4.678 -0.000) 6.615 24.591 ( 2.016 2.016 -0.000) 2.851 24.723 ( -16.978 -16.978 0.000) 24.011 24.871 ( -3.917 -3.917 -0.000) 5.539 25.059 ( -12.112 -12.112 -0.000) 17.129 25.543 ( 5.164 5.164 -0.000) 7.303 26.753 ( 5.899 5.899 -0.000) 8.343 26.863 ( 1.042 1.042 -0.000) 1.473 27.147 ( 15.298 15.298 -0.000) 21.634 27.224 ( 13.461 13.461 -0.000) 19.037 28.039 ( -7.321 -7.321 -0.000) 10.353 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.474 ( -0.304 -1.240 1.240) 1.779 1.500 ( -1.176 -1.032 1.032) 1.874 1.566 ( -2.717 -3.517 3.517) 5.667 2.685 ( 22.286 5.763 -5.763) 23.729 2.755 ( 17.249 1.693 -1.693) 17.415 3.063 ( -2.311 14.124 -14.124) 20.108 3.760 ( 21.492 -0.422 0.422) 21.501 3.884 ( 4.314 5.557 -5.557) 8.964 4.558 ( 28.096 -1.083 1.083) 28.138 4.746 ( 12.126 -1.829 1.829) 12.399 5.158 ( -14.911 18.479 -18.479) 30.088 5.696 ( -0.594 -4.561 4.561) 6.478 5.760 ( 9.094 1.079 -1.079) 9.221 5.880 ( -4.186 2.391 -2.391) 5.382 5.916 ( 0.873 0.547 -0.547) 1.166 6.020 ( -13.478 -4.378 4.378) 14.832 6.065 ( -12.491 -5.576 5.576) 14.772 6.744 ( 2.439 -5.924 5.924) 8.726 6.967 ( -13.763 -3.321 3.321) 14.542 6.977 ( -12.769 -4.060 4.060) 14.000 7.663 ( -0.694 0.164 -0.164) 0.731 9.870 ( 0.430 -1.380 1.380) 1.998 9.888 ( 13.952 -2.152 2.152) 14.280 9.924 ( 3.038 -1.565 1.565) 3.759 10.159 ( -2.004 5.979 -5.979) 8.690 10.213 ( -5.179 3.311 -3.311) 6.981 10.536 ( 3.234 1.632 -1.632) 3.973 10.943 ( 4.425 0.728 -0.728) 4.543 11.135 ( -4.552 -1.413 1.413) 4.971 11.136 ( -5.222 -1.633 1.633) 5.710 12.074 ( -0.525 -11.057 11.057) 15.645 12.411 ( -27.515 -2.999 2.999) 27.840 15.892 ( 13.539 13.193 -13.193) 23.052 16.217 ( 10.584 -7.113 7.113) 14.602 16.541 ( -15.265 -1.340 1.340) 15.382 20.123 ( 27.531 14.859 -14.859) 34.635 22.953 ( -0.158 -2.603 2.603) 3.684 22.963 ( -0.863 -3.204 3.204) 4.613 23.046 ( -5.565 -0.570 0.570) 5.623 23.135 ( -0.761 -0.922 0.922) 1.509 23.147 ( -1.571 -0.773 0.773) 1.914 23.148 ( -1.599 -0.898 0.898) 2.042 24.134 ( -2.536 -1.749 1.749) 3.542 24.144 ( -3.213 -2.125 2.125) 4.400 24.587 ( -19.501 -8.568 8.568) 22.959 24.645 ( 1.101 0.107 -0.107) 1.112 24.770 ( -7.853 1.436 -1.436) 8.112 24.990 ( -8.723 -8.946 8.946) 15.367 25.595 ( 8.436 1.792 -1.792) 8.808 26.805 ( 4.503 2.113 -2.113) 5.404 26.855 ( 1.118 3.466 -3.466) 5.028 27.286 ( 15.773 8.146 -8.146) 19.532 27.326 ( 12.509 7.203 -7.203) 16.132 27.965 ( -7.679 -4.312 4.312) 9.806 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.483 ( -0.363 -0.000 -0.000) 0.363 1.483 ( -0.363 -0.000 -0.000) 0.363 1.484 ( -1.737 -0.000 -0.000) 1.737 2.775 ( 18.619 0.000 0.000) 18.619 2.775 ( 18.619 0.000 0.000) 18.619 3.292 ( -4.677 -0.000 -0.000) 4.677 3.765 ( 31.552 0.000 0.000) 31.552 4.099 ( 6.000 0.000 0.000) 6.000 4.534 ( 27.169 0.000 0.000) 27.169 4.534 ( 27.169 0.000 0.000) 27.169 5.573 ( -16.489 -0.000 -0.000) 16.489 5.782 ( 10.326 0.000 0.000) 10.326 5.794 ( -17.439 -0.000 -0.000) 17.439 5.825 ( -11.267 -0.000 -0.000) 11.267 5.825 ( -11.267 -0.000 -0.000) 11.267 5.929 ( -0.818 -0.000 -0.000) 0.818 5.929 ( -0.818 -0.000 -0.000) 0.818 6.662 ( 0.480 0.000 0.000) 0.480 6.916 ( -14.175 -0.000 -0.000) 14.175 6.916 ( -14.175 -0.000 -0.000) 14.175 7.665 ( -1.011 -0.000 -0.000) 1.011 9.843 ( 21.360 0.000 0.000) 21.360 9.850 ( 0.550 0.000 0.000) 0.550 9.906 ( -2.498 -0.000 -0.000) 2.498 10.262 ( -3.685 -0.000 -0.000) 3.685 10.262 ( -3.685 -0.000 -0.000) 3.685 10.560 ( 3.456 0.000 0.000) 3.456 10.935 ( 5.175 0.000 0.000) 5.175 11.125 ( -4.678 -0.000 -0.000) 4.678 11.125 ( -4.678 -0.000 -0.000) 4.678 11.896 ( -2.815 -0.000 -0.000) 2.815 12.360 ( -28.945 -0.000 -0.000) 28.945 16.112 ( 11.035 0.000 0.000) 11.035 16.112 ( 11.035 0.000 0.000) 11.035 16.500 ( -12.747 -0.000 -0.000) 12.747 20.357 ( 30.070 0.000 0.000) 30.070 22.911 ( -0.450 -0.000 -0.000) 0.450 22.911 ( -0.450 -0.000 -0.000) 0.450 23.036 ( -4.766 -0.000 -0.000) 4.766 23.121 ( -1.155 -0.000 -0.000) 1.155 23.133 ( -1.579 -0.000 -0.000) 1.579 23.133 ( -1.579 -0.000 -0.000) 1.579 24.111 ( -2.383 -0.000 -0.000) 2.383 24.111 ( -2.383 -0.000 -0.000) 2.383 24.453 ( -22.636 -0.000 -0.000) 22.636 24.696 ( -1.978 -0.000 -0.000) 1.978 24.792 ( -7.829 -0.000 -0.000) 7.829 24.792 ( -7.829 -0.000 -0.000) 7.829 25.639 ( 13.161 0.000 0.000) 13.161 26.833 ( 3.931 0.000 0.000) 3.931 26.905 ( -0.178 -0.000 -0.000) 0.178 27.437 ( 14.836 0.000 0.000) 14.836 27.437 ( 14.836 0.000 0.000) 14.836 27.870 ( -10.080 -0.000 -0.000) 10.080 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.456 ( 0.043 0.043 -0.000) 0.061 1.480 ( -1.573 -1.573 -0.000) 2.225 1.494 ( -2.484 -2.484 -0.000) 3.512 2.911 ( 11.912 11.912 -0.000) 16.846 3.047 ( 3.252 3.252 -0.000) 4.599 3.095 ( 0.484 0.484 0.000) 0.685 4.091 ( 14.375 14.375 -0.000) 20.329 4.096 ( 17.650 17.650 0.000) 24.961 4.849 ( 10.859 10.859 0.000) 15.357 4.962 ( 7.519 7.519 -0.000) 10.634 5.166 ( -0.382 -0.382 0.000) 0.540 5.547 ( -5.533 -5.533 -0.000) 7.825 5.700 ( -7.348 -7.348 -0.000) 10.392 5.820 ( -13.226 -13.226 -0.000) 18.704 5.887 ( -1.831 -1.831 0.000) 2.590 5.922 ( 0.222 0.222 -0.000) 0.315 5.929 ( 0.129 0.129 -0.000) 0.183 6.715 ( -1.387 -1.387 -0.000) 1.962 6.754 ( -4.391 -4.391 -0.000) 6.210 6.813 ( -8.168 -8.168 -0.000) 11.552 7.658 ( -0.167 -0.167 -0.000) 0.235 9.861 ( -0.213 -0.213 -0.000) 0.301 9.876 ( -1.253 -1.253 0.000) 1.773 10.124 ( 4.564 4.564 0.000) 6.455 10.126 ( 4.822 4.822 -0.000) 6.819 10.230 ( -1.758 -1.758 -0.000) 2.486 10.586 ( 1.770 1.770 -0.000) 2.504 11.006 ( 2.701 2.701 -0.000) 3.819 11.063 ( -1.623 -1.623 -0.000) 2.296 11.087 ( -2.047 -2.047 -0.000) 2.895 11.937 ( -4.816 -4.816 -0.000) 6.811 12.073 ( -13.412 -13.412 0.000) 18.968 16.198 ( 5.966 5.966 -0.000) 8.437 16.207 ( 5.933 5.933 -0.000) 8.390 16.390 ( -6.682 -6.682 0.000) 9.450 20.593 ( 17.744 17.744 0.000) 25.094 22.908 ( 0.102 0.102 -0.000) 0.145 22.954 ( -2.752 -2.752 0.000) 3.891 22.956 ( -2.795 -2.795 -0.000) 3.953 23.115 ( -0.899 -0.899 -0.000) 1.271 23.116 ( -0.808 -0.808 0.000) 1.143 23.122 ( -1.310 -1.310 -0.000) 1.853 24.093 ( -1.074 -1.074 -0.000) 1.519 24.097 ( -1.578 -1.578 -0.000) 2.232 24.270 ( -12.077 -12.077 0.000) 17.079 24.644 ( 1.344 1.344 -0.000) 1.901 24.730 ( -4.128 -4.128 -0.000) 5.838 24.770 ( -6.864 -6.864 -0.000) 9.707 25.752 ( 7.231 7.231 -0.000) 10.226 26.871 ( 2.501 2.501 -0.000) 3.537 26.894 ( 0.897 0.897 -0.000) 1.269 27.530 ( 9.253 9.253 -0.000) 13.086 27.551 ( 7.852 7.852 -0.000) 11.105 27.802 ( -7.548 -7.548 0.000) 10.674 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.456 ( -0.000 -0.000 0.000) 0.000 1.456 ( -0.000 -0.000 0.000) 0.000 1.456 ( -0.000 -0.000 0.000) 0.000 3.089 ( -0.000 -0.000 0.000) 0.000 3.089 ( -0.000 -0.000 0.000) 0.000 3.089 ( -0.000 -0.000 0.000) 0.000 4.400 ( -0.000 -0.000 0.000) 0.000 4.400 ( -0.000 -0.000 0.000) 0.000 5.155 ( -0.000 -0.000 0.000) 0.000 5.155 ( -0.000 -0.000 0.000) 0.000 5.155 ( -0.000 -0.000 0.000) 0.000 5.426 ( -0.000 -0.000 0.000) 0.000 5.426 ( -0.000 -0.000 0.000) 0.000 5.426 ( -0.000 -0.000 0.000) 0.000 5.931 ( -0.000 -0.000 0.000) 0.000 5.931 ( -0.000 -0.000 0.000) 0.000 5.931 ( -0.000 -0.000 0.000) 0.000 6.690 ( -0.000 -0.000 0.000) 0.000 6.690 ( -0.000 -0.000 0.000) 0.000 6.690 ( -0.000 -0.000 0.000) 0.000 7.655 ( -0.000 -0.000 0.000) 0.000 9.858 ( -0.000 -0.000 0.000) 0.000 9.858 ( -0.000 -0.000 0.000) 0.000 10.200 ( -0.000 -0.000 0.000) 0.000 10.200 ( -0.000 -0.000 0.000) 0.000 10.200 ( -0.000 -0.000 0.000) 0.000 10.613 ( -0.000 -0.000 0.000) 0.000 11.053 ( -0.000 -0.000 0.000) 0.000 11.053 ( -0.000 -0.000 0.000) 0.000 11.053 ( -0.000 -0.000 0.000) 0.000 11.855 ( -0.000 -0.000 0.000) 0.000 11.855 ( -0.000 -0.000 0.000) 0.000 16.292 ( -0.000 -0.000 0.000) 0.000 16.292 ( -0.000 -0.000 0.000) 0.000 16.292 ( -0.000 -0.000 0.000) 0.000 20.880 ( -0.000 -0.000 0.000) 0.000 22.910 ( -0.000 -0.000 0.000) 0.000 22.910 ( -0.000 -0.000 0.000) 0.000 22.910 ( -0.000 -0.000 0.000) 0.000 23.101 ( -0.000 -0.000 0.000) 0.000 23.101 ( -0.000 -0.000 0.000) 0.000 23.101 ( -0.000 -0.000 0.000) 0.000 24.076 ( -0.000 -0.000 0.000) 0.000 24.076 ( -0.000 -0.000 0.000) 0.000 24.076 ( -0.000 -0.000 0.000) 0.000 24.665 ( -0.000 -0.000 0.000) 0.000 24.665 ( -0.000 -0.000 0.000) 0.000 24.665 ( -0.000 -0.000 0.000) 0.000 25.879 ( -0.000 -0.000 0.000) 0.000 26.908 ( -0.000 -0.000 0.000) 0.000 26.908 ( -0.000 -0.000 0.000) 0.000 27.671 ( -0.000 -0.000 0.000) 0.000 27.671 ( -0.000 -0.000 0.000) 0.000 27.671 ( -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 3/27648 10.0 161.941 161.941 161.941 -0.000 0.000 0.000 3/27648 20.0 27.226 27.226 27.226 -0.000 0.000 0.000 3/27648 30.0 14.193 14.193 14.193 -0.000 0.000 0.000 3/27648 40.0 10.061 10.061 10.061 -0.000 0.000 0.000 3/27648 50.0 7.899 7.899 7.899 -0.000 0.000 0.000 3/27648 60.0 6.530 6.530 6.530 -0.000 0.000 0.000 3/27648 70.0 5.584 5.584 5.584 -0.000 0.000 0.000 3/27648 80.0 4.896 4.896 4.896 -0.000 0.000 0.000 3/27648 90.0 4.378 4.378 4.378 -0.000 0.000 0.000 3/27648 100.0 3.977 3.977 3.977 -0.000 0.000 0.000 3/27648 110.0 3.657 3.657 3.657 -0.000 0.000 0.000 3/27648 120.0 3.398 3.398 3.398 -0.000 0.000 0.000 3/27648 130.0 3.181 3.181 3.181 -0.000 0.000 0.000 3/27648 140.0 2.998 2.998 2.998 -0.000 0.000 0.000 3/27648 150.0 2.841 2.841 2.841 -0.000 0.000 0.000 3/27648 160.0 2.702 2.702 2.702 -0.000 0.000 0.000 3/27648 170.0 2.580 2.580 2.580 -0.000 0.000 0.000 3/27648 180.0 2.470 2.470 2.470 -0.000 0.000 0.000 3/27648 190.0 2.371 2.371 2.371 -0.000 0.000 0.000 3/27648 200.0 2.280 2.280 2.280 -0.000 0.000 0.000 3/27648 210.0 2.197 2.197 2.197 -0.000 0.000 0.000 3/27648 220.0 2.120 2.120 2.120 -0.000 0.000 0.000 3/27648 230.0 2.048 2.048 2.048 -0.000 0.000 0.000 3/27648 240.0 1.982 1.982 1.982 -0.000 0.000 0.000 3/27648 250.0 1.920 1.920 1.920 -0.000 0.000 0.000 3/27648 260.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/27648 270.0 1.807 1.807 1.807 -0.000 0.000 0.000 3/27648 280.0 1.755 1.755 1.755 -0.000 0.000 0.000 3/27648 290.0 1.706 1.706 1.706 -0.000 0.000 0.000 3/27648 300.0 1.660 1.660 1.660 -0.000 0.000 0.000 3/27648 310.0 1.616 1.616 1.616 -0.000 0.000 0.000 3/27648 320.0 1.575 1.575 1.575 -0.000 0.000 0.000 3/27648 330.0 1.535 1.535 1.535 -0.000 0.000 0.000 3/27648 340.0 1.498 1.498 1.498 -0.000 0.000 0.000 3/27648 350.0 1.462 1.462 1.462 -0.000 0.000 0.000 3/27648 360.0 1.428 1.428 1.428 -0.000 0.000 0.000 3/27648 370.0 1.395 1.395 1.395 -0.000 0.000 0.000 3/27648 380.0 1.363 1.363 1.363 -0.000 0.000 0.000 3/27648 390.0 1.334 1.334 1.334 -0.000 0.000 0.000 3/27648 400.0 1.305 1.305 1.305 -0.000 0.000 0.000 3/27648 410.0 1.277 1.277 1.277 -0.000 0.000 0.000 3/27648 420.0 1.251 1.251 1.251 -0.000 0.000 0.000 3/27648 430.0 1.225 1.225 1.225 -0.000 0.000 0.000 3/27648 440.0 1.201 1.201 1.201 -0.000 0.000 0.000 3/27648 450.0 1.177 1.177 1.177 -0.000 0.000 0.000 3/27648 460.0 1.155 1.155 1.155 -0.000 0.000 0.000 3/27648 470.0 1.133 1.133 1.133 -0.000 0.000 0.000 3/27648 480.0 1.112 1.112 1.112 -0.000 0.000 0.000 3/27648 490.0 1.092 1.092 1.092 -0.000 0.000 0.000 3/27648 500.0 1.072 1.072 1.072 -0.000 0.000 0.000 3/27648 510.0 1.053 1.053 1.053 -0.000 0.000 0.000 3/27648 520.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/27648 530.0 1.017 1.017 1.017 -0.000 0.000 0.000 3/27648 540.0 1.000 1.000 1.000 -0.000 0.000 0.000 3/27648 550.0 0.983 0.983 0.983 -0.000 0.000 0.000 3/27648 560.0 0.967 0.967 0.967 -0.000 0.000 0.000 3/27648 570.0 0.952 0.952 0.952 -0.000 0.000 0.000 3/27648 580.0 0.937 0.937 0.937 -0.000 0.000 0.000 3/27648 590.0 0.922 0.922 0.922 -0.000 0.000 0.000 3/27648 600.0 0.908 0.908 0.908 -0.000 0.000 0.000 3/27648 610.0 0.894 0.894 0.894 -0.000 0.000 0.000 3/27648 620.0 0.881 0.881 0.881 -0.000 0.000 0.000 3/27648 630.0 0.868 0.868 0.868 -0.000 0.000 0.000 3/27648 640.0 0.855 0.855 0.855 -0.000 0.000 0.000 3/27648 650.0 0.843 0.843 0.843 -0.000 0.000 0.000 3/27648 660.0 0.831 0.831 0.831 -0.000 0.000 0.000 3/27648 670.0 0.819 0.819 0.819 -0.000 0.000 0.000 3/27648 680.0 0.808 0.808 0.808 -0.000 0.000 0.000 3/27648 690.0 0.797 0.797 0.797 -0.000 0.000 0.000 3/27648 700.0 0.786 0.786 0.786 -0.000 0.000 0.000 3/27648 710.0 0.776 0.776 0.776 -0.000 0.000 0.000 3/27648 720.0 0.766 0.766 0.766 -0.000 0.000 0.000 3/27648 730.0 0.756 0.756 0.756 -0.000 0.000 0.000 3/27648 740.0 0.746 0.746 0.746 -0.000 0.000 0.000 3/27648 750.0 0.737 0.737 0.737 -0.000 0.000 0.000 3/27648 760.0 0.728 0.728 0.728 -0.000 0.000 0.000 3/27648 770.0 0.719 0.719 0.719 -0.000 0.000 0.000 3/27648 780.0 0.710 0.710 0.710 -0.000 0.000 0.000 3/27648 790.0 0.701 0.701 0.701 -0.000 0.000 0.000 3/27648 800.0 0.693 0.693 0.693 -0.000 0.000 0.000 3/27648 810.0 0.685 0.685 0.685 -0.000 0.000 0.000 3/27648 820.0 0.677 0.677 0.677 -0.000 0.000 0.000 3/27648 830.0 0.669 0.669 0.669 -0.000 0.000 0.000 3/27648 840.0 0.661 0.661 0.661 -0.000 0.000 0.000 3/27648 850.0 0.654 0.654 0.654 -0.000 0.000 0.000 3/27648 860.0 0.647 0.647 0.647 -0.000 0.000 0.000 3/27648 870.0 0.640 0.640 0.640 -0.000 0.000 0.000 3/27648 880.0 0.633 0.633 0.633 -0.000 0.000 0.000 3/27648 890.0 0.626 0.626 0.626 -0.000 0.000 0.000 3/27648 900.0 0.619 0.619 0.619 -0.000 0.000 0.000 3/27648 910.0 0.613 0.613 0.613 -0.000 0.000 0.000 3/27648 920.0 0.606 0.606 0.606 -0.000 0.000 0.000 3/27648 930.0 0.600 0.600 0.600 -0.000 0.000 0.000 3/27648 940.0 0.594 0.594 0.594 -0.000 0.000 0.000 3/27648 950.0 0.588 0.588 0.588 -0.000 0.000 0.000 3/27648 960.0 0.582 0.582 0.582 -0.000 0.000 0.000 3/27648 970.0 0.576 0.576 0.576 -0.000 0.000 0.000 3/27648 980.0 0.570 0.570 0.570 -0.000 0.000 0.000 3/27648 990.0 0.565 0.565 0.565 -0.000 0.000 0.000 3/27648 1000.0 0.559 0.559 0.559 -0.000 0.000 0.000 3/27648 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:21:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|