----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:34:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.976358290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.976358290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.185261560000000 Atomic positions (fractional): *1 O 0.83176195627908 0.77419808558283 0.29246556787287 15.999 2 O 0.16823804372092 0.22580191441717 0.79246556787287 15.999 3 O 0.77419808558283 0.83176195627908 0.70753443212713 15.999 4 O 0.27419808558283 0.66823804372092 0.04246556787287 15.999 5 O 0.22580191441717 0.16823804372092 0.20753443212713 15.999 6 O 0.33176195627908 0.72580191441717 0.45753443212713 15.999 7 O 0.66823804372092 0.27419808558283 0.95753443212713 15.999 8 O 0.72580191441717 0.33176195627908 0.54246556787287 15.999 *9 Ge 0.67543519590753 0.67543519590753 0.50000000000000 72.640 10 Ge 0.82456480409247 0.17543519590753 0.75000000000000 72.640 11 Ge 0.17543519590753 0.82456480409247 0.25000000000000 72.640 12 Ge 0.32456480409247 0.32456480409247 0.00000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.976358290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.976358290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.185261560000000 Atomic positions (fractional): *1 O 0.83176195627908 0.77419808558283 0.29246556787287 15.999 > 1 2 O 0.16823804372092 0.22580191441717 0.79246556787287 15.999 > 2 3 O 0.77419808558283 0.83176195627908 0.70753443212713 15.999 > 3 4 O 0.27419808558283 0.66823804372092 0.04246556787287 15.999 > 4 5 O 0.22580191441717 0.16823804372092 0.20753443212713 15.999 > 5 6 O 0.33176195627908 0.72580191441717 0.45753443212713 15.999 > 6 7 O 0.66823804372092 0.27419808558283 0.95753443212713 15.999 > 7 8 O 0.72580191441717 0.33176195627908 0.54246556787287 15.999 > 8 *9 Ge 0.67543519590753 0.67543519590753 0.50000000000000 72.640 > 9 10 Ge 0.82456480409247 0.17543519590753 0.75000000000000 72.640 > 10 11 Ge 0.17543519590753 0.82456480409247 0.25000000000000 72.640 > 11 12 Ge 0.32456480409247 0.32456480409247 0.00000000000000 72.640 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.952716580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.952716580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.370523120000000 Atomic positions (fractional): *1 O 0.41588097813954 0.38709904279141 0.14623278393643 15.999 > 1 2 O 0.91588097813954 0.38709904279141 0.14623278393643 15.999 > 1 3 O 0.41588097813954 0.88709904279141 0.14623278393643 15.999 > 1 4 O 0.91588097813954 0.88709904279141 0.14623278393643 15.999 > 1 5 O 0.41588097813954 0.38709904279141 0.64623278393643 15.999 > 1 6 O 0.91588097813954 0.38709904279141 0.64623278393643 15.999 > 1 7 O 0.41588097813954 0.88709904279141 0.64623278393643 15.999 > 1 8 O 0.91588097813954 0.88709904279141 0.64623278393643 15.999 > 1 9 O 0.08411902186046 0.11290095720859 0.39623278393643 15.999 > 2 10 O 0.58411902186046 0.11290095720859 0.39623278393643 15.999 > 2 11 O 0.08411902186046 0.61290095720859 0.39623278393643 15.999 > 2 12 O 0.58411902186046 0.61290095720859 0.39623278393643 15.999 > 2 13 O 0.08411902186046 0.11290095720859 0.89623278393643 15.999 > 2 14 O 0.58411902186046 0.11290095720859 0.89623278393643 15.999 > 2 15 O 0.08411902186046 0.61290095720859 0.89623278393643 15.999 > 2 16 O 0.58411902186046 0.61290095720859 0.89623278393643 15.999 > 2 17 O 0.38709904279141 0.41588097813954 0.35376721606357 15.999 > 3 18 O 0.88709904279141 0.41588097813954 0.35376721606357 15.999 > 3 19 O 0.38709904279141 0.91588097813954 0.35376721606357 15.999 > 3 20 O 0.88709904279141 0.91588097813954 0.35376721606357 15.999 > 3 21 O 0.38709904279141 0.41588097813954 0.85376721606357 15.999 > 3 22 O 0.88709904279141 0.41588097813954 0.85376721606357 15.999 > 3 23 O 0.38709904279141 0.91588097813954 0.85376721606357 15.999 > 3 24 O 0.88709904279141 0.91588097813954 0.85376721606357 15.999 > 3 25 O 0.13709904279141 0.33411902186046 0.02123278393643 15.999 > 4 26 O 0.63709904279141 0.33411902186046 0.02123278393643 15.999 > 4 27 O 0.13709904279141 0.83411902186046 0.02123278393643 15.999 > 4 28 O 0.63709904279141 0.83411902186046 0.02123278393643 15.999 > 4 29 O 0.13709904279141 0.33411902186046 0.52123278393643 15.999 > 4 30 O 0.63709904279141 0.33411902186046 0.52123278393643 15.999 > 4 31 O 0.13709904279141 0.83411902186046 0.52123278393643 15.999 > 4 32 O 0.63709904279141 0.83411902186046 0.52123278393643 15.999 > 4 33 O 0.11290095720859 0.08411902186046 0.10376721606357 15.999 > 5 34 O 0.61290095720859 0.08411902186046 0.10376721606357 15.999 > 5 35 O 0.11290095720859 0.58411902186046 0.10376721606357 15.999 > 5 36 O 0.61290095720859 0.58411902186046 0.10376721606357 15.999 > 5 37 O 0.11290095720859 0.08411902186046 0.60376721606357 15.999 > 5 38 O 0.61290095720859 0.08411902186046 0.60376721606357 15.999 > 5 39 O 0.11290095720859 0.58411902186046 0.60376721606357 15.999 > 5 40 O 0.61290095720859 0.58411902186046 0.60376721606357 15.999 > 5 41 O 0.16588097813954 0.36290095720859 0.22876721606357 15.999 > 6 42 O 0.66588097813954 0.36290095720859 0.22876721606357 15.999 > 6 43 O 0.16588097813954 0.86290095720859 0.22876721606357 15.999 > 6 44 O 0.66588097813954 0.86290095720859 0.22876721606357 15.999 > 6 45 O 0.16588097813954 0.36290095720859 0.72876721606357 15.999 > 6 46 O 0.66588097813954 0.36290095720859 0.72876721606357 15.999 > 6 47 O 0.16588097813954 0.86290095720859 0.72876721606357 15.999 > 6 48 O 0.66588097813954 0.86290095720859 0.72876721606357 15.999 > 6 49 O 0.33411902186046 0.13709904279141 0.47876721606357 15.999 > 7 50 O 0.83411902186046 0.13709904279141 0.47876721606357 15.999 > 7 51 O 0.33411902186046 0.63709904279141 0.47876721606357 15.999 > 7 52 O 0.83411902186046 0.63709904279141 0.47876721606357 15.999 > 7 53 O 0.33411902186046 0.13709904279141 0.97876721606357 15.999 > 7 54 O 0.83411902186046 0.13709904279141 0.97876721606357 15.999 > 7 55 O 0.33411902186046 0.63709904279141 0.97876721606357 15.999 > 7 56 O 0.83411902186046 0.63709904279141 0.97876721606357 15.999 > 7 57 O 0.36290095720859 0.16588097813954 0.27123278393643 15.999 > 8 58 O 0.86290095720859 0.16588097813954 0.27123278393643 15.999 > 8 59 O 0.36290095720859 0.66588097813954 0.27123278393643 15.999 > 8 60 O 0.86290095720859 0.66588097813954 0.27123278393643 15.999 > 8 61 O 0.36290095720859 0.16588097813954 0.77123278393643 15.999 > 8 62 O 0.86290095720859 0.16588097813954 0.77123278393643 15.999 > 8 63 O 0.36290095720859 0.66588097813954 0.77123278393643 15.999 > 8 64 O 0.86290095720859 0.66588097813954 0.77123278393643 15.999 > 8 *65 Ge 0.33771759795377 0.33771759795377 0.25000000000000 72.640 > 9 66 Ge 0.83771759795377 0.33771759795377 0.25000000000000 72.640 > 9 67 Ge 0.33771759795377 0.83771759795377 0.25000000000000 72.640 > 9 68 Ge 0.83771759795377 0.83771759795377 0.25000000000000 72.640 > 9 69 Ge 0.33771759795377 0.33771759795377 0.75000000000000 72.640 > 9 70 Ge 0.83771759795377 0.33771759795377 0.75000000000000 72.640 > 9 71 Ge 0.33771759795377 0.83771759795377 0.75000000000000 72.640 > 9 72 Ge 0.83771759795377 0.83771759795377 0.75000000000000 72.640 > 9 73 Ge 0.41228240204623 0.08771759795377 0.37500000000000 72.640 > 10 74 Ge 0.91228240204623 0.08771759795377 0.37500000000000 72.640 > 10 75 Ge 0.41228240204623 0.58771759795377 0.37500000000000 72.640 > 10 76 Ge 0.91228240204623 0.58771759795377 0.37500000000000 72.640 > 10 77 Ge 0.41228240204623 0.08771759795377 0.87500000000000 72.640 > 10 78 Ge 0.91228240204623 0.08771759795377 0.87500000000000 72.640 > 10 79 Ge 0.41228240204623 0.58771759795377 0.87500000000000 72.640 > 10 80 Ge 0.91228240204623 0.58771759795377 0.87500000000000 72.640 > 10 81 Ge 0.08771759795377 0.41228240204623 0.12500000000000 72.640 > 11 82 Ge 0.58771759795377 0.41228240204623 0.12500000000000 72.640 > 11 83 Ge 0.08771759795377 0.91228240204623 0.12500000000000 72.640 > 11 84 Ge 0.58771759795377 0.91228240204623 0.12500000000000 72.640 > 11 85 Ge 0.08771759795377 0.41228240204623 0.62500000000000 72.640 > 11 86 Ge 0.58771759795377 0.41228240204623 0.62500000000000 72.640 > 11 87 Ge 0.08771759795377 0.91228240204623 0.62500000000000 72.640 > 11 88 Ge 0.58771759795377 0.91228240204623 0.62500000000000 72.640 > 11 89 Ge 0.16228240204623 0.16228240204623 0.00000000000000 72.640 > 12 90 Ge 0.66228240204623 0.16228240204623 0.00000000000000 72.640 > 12 91 Ge 0.16228240204623 0.66228240204623 0.00000000000000 72.640 > 12 92 Ge 0.66228240204623 0.66228240204623 0.00000000000000 72.640 > 12 93 Ge 0.16228240204623 0.16228240204623 0.50000000000000 72.640 > 12 94 Ge 0.66228240204623 0.16228240204623 0.50000000000000 72.640 > 12 95 Ge 0.16228240204623 0.66228240204623 0.50000000000000 72.640 > 12 96 Ge 0.66228240204623 0.66228240204623 0.50000000000000 72.640 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9693155 0.0000000 0.0000000 0.0000000 2.9693155 0.0000000 0.0000000 0.0000000 2.9397994 -------------------------- Born effective charges -------------------------- 1 O -2.3181786 -0.3194242 0.7645190 -0.2131096 -1.0602810 0.0836709 0.7078806 0.3069420 -1.6411666 2 O -2.3181786 -0.3194242 -0.7645190 -0.2131096 -1.0602810 -0.0836709 -0.7078806 -0.3069420 -1.6411666 3 O -1.0602810 -0.2131096 -0.0836709 -0.3194242 -2.3181786 -0.7645190 -0.3069420 -0.7078806 -1.6411666 4 O -1.0602810 0.2131096 0.0836709 0.3194242 -2.3181786 -0.7645190 0.3069420 -0.7078806 -1.6411666 5 O -1.0602810 -0.2131096 0.0836709 -0.3194242 -2.3181786 0.7645190 0.3069420 0.7078806 -1.6411666 6 O -2.3181786 0.3194242 -0.7645190 0.2131096 -1.0602810 0.0836709 -0.7078806 0.3069420 -1.6411666 7 O -2.3181786 0.3194242 0.7645190 0.2131096 -1.0602810 -0.0836709 0.7078806 -0.3069420 -1.6411666 8 O -1.0602810 0.2131096 -0.0836709 0.3194242 -2.3181786 0.7645190 -0.3069420 0.7078806 -1.6411666 9 Ge 3.3784597 0.0387417 -0.4153744 0.0387417 3.3784597 0.4153744 0.6134072 -0.6134072 3.2823332 10 Ge 3.3784597 -0.0387417 -0.4153744 -0.0387417 3.3784597 -0.4153744 0.6134072 0.6134072 3.2823332 11 Ge 3.3784597 -0.0387417 0.4153744 -0.0387417 3.3784597 0.4153744 -0.6134072 -0.6134072 3.2823332 12 Ge 3.3784597 0.0387417 0.4153744 0.0387417 3.3784597 -0.4153744 -0.6134072 0.6134072 3.2823332 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 685 Number of blocks in projector: 685 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (685, 671), data: False |-- (85, 83), data: True |-- (156, 153), data: True |-- (156, 153), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.539 Solver_block: 200 / 240 - Time: 0.567 Solver_block: 240 / 240 - Time: 0.283 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.404 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 685 Number of blocks in projector: 685 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (685, 671), data: False |-- (85, 83), data: True |-- (156, 153), data: True |-- (156, 153), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:34:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:34:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.976358290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.976358290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.185261560000000 Atomic positions (fractional): 1 O 0.83176195627908 0.77419808558283 0.29246556787287 15.999 2 O 0.16823804372092 0.22580191441717 0.79246556787287 15.999 3 O 0.77419808558283 0.83176195627908 0.70753443212713 15.999 4 O 0.27419808558283 0.66823804372092 0.04246556787287 15.999 5 O 0.22580191441717 0.16823804372092 0.20753443212713 15.999 6 O 0.33176195627908 0.72580191441717 0.45753443212713 15.999 7 O 0.66823804372092 0.27419808558283 0.95753443212713 15.999 8 O 0.72580191441717 0.33176195627908 0.54246556787287 15.999 9 Ge 0.67543519590753 0.67543519590753 0.50000000000000 72.640 10 Ge 0.82456480409247 0.17543519590753 0.75000000000000 72.640 11 Ge 0.17543519590753 0.82456480409247 0.25000000000000 72.640 12 Ge 0.32456480409247 0.32456480409247 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.952716580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.952716580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.370523120000000 Atomic positions (fractional): 1 O 0.41588097813954 0.38709904279141 0.14623278393643 15.999 > 1 2 O 0.91588097813954 0.38709904279141 0.14623278393643 15.999 > 1 3 O 0.41588097813954 0.88709904279141 0.14623278393643 15.999 > 1 4 O 0.91588097813954 0.88709904279141 0.14623278393643 15.999 > 1 5 O 0.41588097813954 0.38709904279141 0.64623278393643 15.999 > 1 6 O 0.91588097813954 0.38709904279141 0.64623278393643 15.999 > 1 7 O 0.41588097813954 0.88709904279141 0.64623278393643 15.999 > 1 8 O 0.91588097813954 0.88709904279141 0.64623278393643 15.999 > 1 9 O 0.08411902186046 0.11290095720859 0.39623278393643 15.999 > 9 10 O 0.58411902186046 0.11290095720859 0.39623278393643 15.999 > 9 11 O 0.08411902186046 0.61290095720859 0.39623278393643 15.999 > 9 12 O 0.58411902186046 0.61290095720859 0.39623278393643 15.999 > 9 13 O 0.08411902186046 0.11290095720859 0.89623278393643 15.999 > 9 14 O 0.58411902186046 0.11290095720859 0.89623278393643 15.999 > 9 15 O 0.08411902186046 0.61290095720859 0.89623278393643 15.999 > 9 16 O 0.58411902186046 0.61290095720859 0.89623278393643 15.999 > 9 17 O 0.38709904279141 0.41588097813954 0.35376721606357 15.999 > 17 18 O 0.88709904279141 0.41588097813954 0.35376721606357 15.999 > 17 19 O 0.38709904279141 0.91588097813954 0.35376721606357 15.999 > 17 20 O 0.88709904279141 0.91588097813954 0.35376721606357 15.999 > 17 21 O 0.38709904279141 0.41588097813954 0.85376721606357 15.999 > 17 22 O 0.88709904279141 0.41588097813954 0.85376721606357 15.999 > 17 23 O 0.38709904279141 0.91588097813954 0.85376721606357 15.999 > 17 24 O 0.88709904279141 0.91588097813954 0.85376721606357 15.999 > 17 25 O 0.13709904279141 0.33411902186046 0.02123278393643 15.999 > 25 26 O 0.63709904279141 0.33411902186046 0.02123278393643 15.999 > 25 27 O 0.13709904279141 0.83411902186046 0.02123278393643 15.999 > 25 28 O 0.63709904279141 0.83411902186046 0.02123278393643 15.999 > 25 29 O 0.13709904279141 0.33411902186046 0.52123278393643 15.999 > 25 30 O 0.63709904279141 0.33411902186046 0.52123278393643 15.999 > 25 31 O 0.13709904279141 0.83411902186046 0.52123278393643 15.999 > 25 32 O 0.63709904279141 0.83411902186046 0.52123278393643 15.999 > 25 33 O 0.11290095720859 0.08411902186046 0.10376721606357 15.999 > 33 34 O 0.61290095720859 0.08411902186046 0.10376721606357 15.999 > 33 35 O 0.11290095720859 0.58411902186046 0.10376721606357 15.999 > 33 36 O 0.61290095720859 0.58411902186046 0.10376721606357 15.999 > 33 37 O 0.11290095720859 0.08411902186046 0.60376721606357 15.999 > 33 38 O 0.61290095720859 0.08411902186046 0.60376721606357 15.999 > 33 39 O 0.11290095720859 0.58411902186046 0.60376721606357 15.999 > 33 40 O 0.61290095720859 0.58411902186046 0.60376721606357 15.999 > 33 41 O 0.16588097813954 0.36290095720859 0.22876721606357 15.999 > 41 42 O 0.66588097813954 0.36290095720859 0.22876721606357 15.999 > 41 43 O 0.16588097813954 0.86290095720859 0.22876721606357 15.999 > 41 44 O 0.66588097813954 0.86290095720859 0.22876721606357 15.999 > 41 45 O 0.16588097813954 0.36290095720859 0.72876721606357 15.999 > 41 46 O 0.66588097813954 0.36290095720859 0.72876721606357 15.999 > 41 47 O 0.16588097813954 0.86290095720859 0.72876721606357 15.999 > 41 48 O 0.66588097813954 0.86290095720859 0.72876721606357 15.999 > 41 49 O 0.33411902186046 0.13709904279141 0.47876721606357 15.999 > 49 50 O 0.83411902186046 0.13709904279141 0.47876721606357 15.999 > 49 51 O 0.33411902186046 0.63709904279141 0.47876721606357 15.999 > 49 52 O 0.83411902186046 0.63709904279141 0.47876721606357 15.999 > 49 53 O 0.33411902186046 0.13709904279141 0.97876721606357 15.999 > 49 54 O 0.83411902186046 0.13709904279141 0.97876721606357 15.999 > 49 55 O 0.33411902186046 0.63709904279141 0.97876721606357 15.999 > 49 56 O 0.83411902186046 0.63709904279141 0.97876721606357 15.999 > 49 57 O 0.36290095720859 0.16588097813954 0.27123278393643 15.999 > 57 58 O 0.86290095720859 0.16588097813954 0.27123278393643 15.999 > 57 59 O 0.36290095720859 0.66588097813954 0.27123278393643 15.999 > 57 60 O 0.86290095720859 0.66588097813954 0.27123278393643 15.999 > 57 61 O 0.36290095720859 0.16588097813954 0.77123278393643 15.999 > 57 62 O 0.86290095720859 0.16588097813954 0.77123278393643 15.999 > 57 63 O 0.36290095720859 0.66588097813954 0.77123278393643 15.999 > 57 64 O 0.86290095720859 0.66588097813954 0.77123278393643 15.999 > 57 65 Ge 0.33771759795377 0.33771759795377 0.25000000000000 72.640 > 65 66 Ge 0.83771759795377 0.33771759795377 0.25000000000000 72.640 > 65 67 Ge 0.33771759795377 0.83771759795377 0.25000000000000 72.640 > 65 68 Ge 0.83771759795377 0.83771759795377 0.25000000000000 72.640 > 65 69 Ge 0.33771759795377 0.33771759795377 0.75000000000000 72.640 > 65 70 Ge 0.83771759795377 0.33771759795377 0.75000000000000 72.640 > 65 71 Ge 0.33771759795377 0.83771759795377 0.75000000000000 72.640 > 65 72 Ge 0.83771759795377 0.83771759795377 0.75000000000000 72.640 > 65 73 Ge 0.41228240204623 0.08771759795377 0.37500000000000 72.640 > 73 74 Ge 0.91228240204623 0.08771759795377 0.37500000000000 72.640 > 73 75 Ge 0.41228240204623 0.58771759795377 0.37500000000000 72.640 > 73 76 Ge 0.91228240204623 0.58771759795377 0.37500000000000 72.640 > 73 77 Ge 0.41228240204623 0.08771759795377 0.87500000000000 72.640 > 73 78 Ge 0.91228240204623 0.08771759795377 0.87500000000000 72.640 > 73 79 Ge 0.41228240204623 0.58771759795377 0.87500000000000 72.640 > 73 80 Ge 0.91228240204623 0.58771759795377 0.87500000000000 72.640 > 73 81 Ge 0.08771759795377 0.41228240204623 0.12500000000000 72.640 > 81 82 Ge 0.58771759795377 0.41228240204623 0.12500000000000 72.640 > 81 83 Ge 0.08771759795377 0.91228240204623 0.12500000000000 72.640 > 81 84 Ge 0.58771759795377 0.91228240204623 0.12500000000000 72.640 > 81 85 Ge 0.08771759795377 0.41228240204623 0.62500000000000 72.640 > 81 86 Ge 0.58771759795377 0.41228240204623 0.62500000000000 72.640 > 81 87 Ge 0.08771759795377 0.91228240204623 0.62500000000000 72.640 > 81 88 Ge 0.58771759795377 0.91228240204623 0.62500000000000 72.640 > 81 89 Ge 0.16228240204623 0.16228240204623 0.00000000000000 72.640 > 89 90 Ge 0.66228240204623 0.16228240204623 0.00000000000000 72.640 > 89 91 Ge 0.16228240204623 0.66228240204623 0.00000000000000 72.640 > 89 92 Ge 0.66228240204623 0.66228240204623 0.00000000000000 72.640 > 89 93 Ge 0.16228240204623 0.16228240204623 0.50000000000000 72.640 > 89 94 Ge 0.66228240204623 0.16228240204623 0.50000000000000 72.640 > 89 95 Ge 0.16228240204623 0.66228240204623 0.50000000000000 72.640 > 89 96 Ge 0.66228240204623 0.66228240204623 0.50000000000000 72.640 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9693155 0.0000000 0.0000000 0.0000000 2.9693155 0.0000000 0.0000000 0.0000000 2.9397994 -------------------------- Born effective charges -------------------------- 1 O -2.3181786 -0.3194242 0.7645190 -0.2131096 -1.0602810 0.0836709 0.7078806 0.3069420 -1.6411666 2 O -2.3181786 -0.3194242 -0.7645190 -0.2131096 -1.0602810 -0.0836709 -0.7078806 -0.3069420 -1.6411666 3 O -1.0602810 -0.2131096 -0.0836709 -0.3194242 -2.3181786 -0.7645190 -0.3069420 -0.7078806 -1.6411666 4 O -1.0602810 0.2131096 0.0836709 0.3194242 -2.3181786 -0.7645190 0.3069420 -0.7078806 -1.6411666 5 O -1.0602810 -0.2131096 0.0836709 -0.3194242 -2.3181786 0.7645190 0.3069420 0.7078806 -1.6411666 6 O -2.3181786 0.3194242 -0.7645190 0.2131096 -1.0602810 0.0836709 -0.7078806 0.3069420 -1.6411666 7 O -2.3181786 0.3194242 0.7645190 0.2131096 -1.0602810 -0.0836709 0.7078806 -0.3069420 -1.6411666 8 O -1.0602810 0.2131096 -0.0836709 0.3194242 -2.3181786 0.7645190 -0.3069420 0.7078806 -1.6411666 9 Ge 3.3784597 0.0387417 -0.4153744 0.0387417 3.3784597 0.4153744 0.6134072 -0.6134072 3.2823332 10 Ge 3.3784597 -0.0387417 -0.4153744 -0.0387417 3.3784597 -0.4153744 0.6134072 0.6134072 3.2823332 11 Ge 3.3784597 -0.0387417 0.4153744 -0.0387417 3.3784597 0.4153744 -0.6134072 -0.6134072 3.2823332 12 Ge 3.3784597 0.0387417 0.4153744 0.0387417 3.3784597 -0.4153744 -0.6134072 0.6134072 3.2823332 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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: 0.00000021 (yyy) 0.00000021 (yyy) 0.00000021 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000014 (yz) 0.00000014 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:34:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:34:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.976358290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.976358290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.185261560000000 Atomic positions (fractional): 1 O 0.83176195627908 0.77419808558283 0.29246556787287 15.999 2 O 0.16823804372092 0.22580191441717 0.79246556787287 15.999 3 O 0.77419808558283 0.83176195627908 0.70753443212713 15.999 4 O 0.27419808558283 0.66823804372092 0.04246556787287 15.999 5 O 0.22580191441717 0.16823804372092 0.20753443212713 15.999 6 O 0.33176195627908 0.72580191441717 0.45753443212713 15.999 7 O 0.66823804372092 0.27419808558283 0.95753443212713 15.999 8 O 0.72580191441717 0.33176195627908 0.54246556787287 15.999 9 Ge 0.67543519590753 0.67543519590753 0.50000000000000 72.640 10 Ge 0.82456480409247 0.17543519590753 0.75000000000000 72.640 11 Ge 0.17543519590753 0.82456480409247 0.25000000000000 72.640 12 Ge 0.32456480409247 0.32456480409247 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.952716580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.952716580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.370523120000000 Atomic positions (fractional): 1 O 0.41588097813954 0.38709904279141 0.14623278393643 15.999 > 1 2 O 0.91588097813954 0.38709904279141 0.14623278393643 15.999 > 1 3 O 0.41588097813954 0.88709904279141 0.14623278393643 15.999 > 1 4 O 0.91588097813954 0.88709904279141 0.14623278393643 15.999 > 1 5 O 0.41588097813954 0.38709904279141 0.64623278393643 15.999 > 1 6 O 0.91588097813954 0.38709904279141 0.64623278393643 15.999 > 1 7 O 0.41588097813954 0.88709904279141 0.64623278393643 15.999 > 1 8 O 0.91588097813954 0.88709904279141 0.64623278393643 15.999 > 1 9 O 0.08411902186046 0.11290095720859 0.39623278393643 15.999 > 9 10 O 0.58411902186046 0.11290095720859 0.39623278393643 15.999 > 9 11 O 0.08411902186046 0.61290095720859 0.39623278393643 15.999 > 9 12 O 0.58411902186046 0.61290095720859 0.39623278393643 15.999 > 9 13 O 0.08411902186046 0.11290095720859 0.89623278393643 15.999 > 9 14 O 0.58411902186046 0.11290095720859 0.89623278393643 15.999 > 9 15 O 0.08411902186046 0.61290095720859 0.89623278393643 15.999 > 9 16 O 0.58411902186046 0.61290095720859 0.89623278393643 15.999 > 9 17 O 0.38709904279141 0.41588097813954 0.35376721606357 15.999 > 17 18 O 0.88709904279141 0.41588097813954 0.35376721606357 15.999 > 17 19 O 0.38709904279141 0.91588097813954 0.35376721606357 15.999 > 17 20 O 0.88709904279141 0.91588097813954 0.35376721606357 15.999 > 17 21 O 0.38709904279141 0.41588097813954 0.85376721606357 15.999 > 17 22 O 0.88709904279141 0.41588097813954 0.85376721606357 15.999 > 17 23 O 0.38709904279141 0.91588097813954 0.85376721606357 15.999 > 17 24 O 0.88709904279141 0.91588097813954 0.85376721606357 15.999 > 17 25 O 0.13709904279141 0.33411902186046 0.02123278393643 15.999 > 25 26 O 0.63709904279141 0.33411902186046 0.02123278393643 15.999 > 25 27 O 0.13709904279141 0.83411902186046 0.02123278393643 15.999 > 25 28 O 0.63709904279141 0.83411902186046 0.02123278393643 15.999 > 25 29 O 0.13709904279141 0.33411902186046 0.52123278393643 15.999 > 25 30 O 0.63709904279141 0.33411902186046 0.52123278393643 15.999 > 25 31 O 0.13709904279141 0.83411902186046 0.52123278393643 15.999 > 25 32 O 0.63709904279141 0.83411902186046 0.52123278393643 15.999 > 25 33 O 0.11290095720859 0.08411902186046 0.10376721606357 15.999 > 33 34 O 0.61290095720859 0.08411902186046 0.10376721606357 15.999 > 33 35 O 0.11290095720859 0.58411902186046 0.10376721606357 15.999 > 33 36 O 0.61290095720859 0.58411902186046 0.10376721606357 15.999 > 33 37 O 0.11290095720859 0.08411902186046 0.60376721606357 15.999 > 33 38 O 0.61290095720859 0.08411902186046 0.60376721606357 15.999 > 33 39 O 0.11290095720859 0.58411902186046 0.60376721606357 15.999 > 33 40 O 0.61290095720859 0.58411902186046 0.60376721606357 15.999 > 33 41 O 0.16588097813954 0.36290095720859 0.22876721606357 15.999 > 41 42 O 0.66588097813954 0.36290095720859 0.22876721606357 15.999 > 41 43 O 0.16588097813954 0.86290095720859 0.22876721606357 15.999 > 41 44 O 0.66588097813954 0.86290095720859 0.22876721606357 15.999 > 41 45 O 0.16588097813954 0.36290095720859 0.72876721606357 15.999 > 41 46 O 0.66588097813954 0.36290095720859 0.72876721606357 15.999 > 41 47 O 0.16588097813954 0.86290095720859 0.72876721606357 15.999 > 41 48 O 0.66588097813954 0.86290095720859 0.72876721606357 15.999 > 41 49 O 0.33411902186046 0.13709904279141 0.47876721606357 15.999 > 49 50 O 0.83411902186046 0.13709904279141 0.47876721606357 15.999 > 49 51 O 0.33411902186046 0.63709904279141 0.47876721606357 15.999 > 49 52 O 0.83411902186046 0.63709904279141 0.47876721606357 15.999 > 49 53 O 0.33411902186046 0.13709904279141 0.97876721606357 15.999 > 49 54 O 0.83411902186046 0.13709904279141 0.97876721606357 15.999 > 49 55 O 0.33411902186046 0.63709904279141 0.97876721606357 15.999 > 49 56 O 0.83411902186046 0.63709904279141 0.97876721606357 15.999 > 49 57 O 0.36290095720859 0.16588097813954 0.27123278393643 15.999 > 57 58 O 0.86290095720859 0.16588097813954 0.27123278393643 15.999 > 57 59 O 0.36290095720859 0.66588097813954 0.27123278393643 15.999 > 57 60 O 0.86290095720859 0.66588097813954 0.27123278393643 15.999 > 57 61 O 0.36290095720859 0.16588097813954 0.77123278393643 15.999 > 57 62 O 0.86290095720859 0.16588097813954 0.77123278393643 15.999 > 57 63 O 0.36290095720859 0.66588097813954 0.77123278393643 15.999 > 57 64 O 0.86290095720859 0.66588097813954 0.77123278393643 15.999 > 57 65 Ge 0.33771759795377 0.33771759795377 0.25000000000000 72.640 > 65 66 Ge 0.83771759795377 0.33771759795377 0.25000000000000 72.640 > 65 67 Ge 0.33771759795377 0.83771759795377 0.25000000000000 72.640 > 65 68 Ge 0.83771759795377 0.83771759795377 0.25000000000000 72.640 > 65 69 Ge 0.33771759795377 0.33771759795377 0.75000000000000 72.640 > 65 70 Ge 0.83771759795377 0.33771759795377 0.75000000000000 72.640 > 65 71 Ge 0.33771759795377 0.83771759795377 0.75000000000000 72.640 > 65 72 Ge 0.83771759795377 0.83771759795377 0.75000000000000 72.640 > 65 73 Ge 0.41228240204623 0.08771759795377 0.37500000000000 72.640 > 73 74 Ge 0.91228240204623 0.08771759795377 0.37500000000000 72.640 > 73 75 Ge 0.41228240204623 0.58771759795377 0.37500000000000 72.640 > 73 76 Ge 0.91228240204623 0.58771759795377 0.37500000000000 72.640 > 73 77 Ge 0.41228240204623 0.08771759795377 0.87500000000000 72.640 > 73 78 Ge 0.91228240204623 0.08771759795377 0.87500000000000 72.640 > 73 79 Ge 0.41228240204623 0.58771759795377 0.87500000000000 72.640 > 73 80 Ge 0.91228240204623 0.58771759795377 0.87500000000000 72.640 > 73 81 Ge 0.08771759795377 0.41228240204623 0.12500000000000 72.640 > 81 82 Ge 0.58771759795377 0.41228240204623 0.12500000000000 72.640 > 81 83 Ge 0.08771759795377 0.91228240204623 0.12500000000000 72.640 > 81 84 Ge 0.58771759795377 0.91228240204623 0.12500000000000 72.640 > 81 85 Ge 0.08771759795377 0.41228240204623 0.62500000000000 72.640 > 81 86 Ge 0.58771759795377 0.41228240204623 0.62500000000000 72.640 > 81 87 Ge 0.08771759795377 0.91228240204623 0.62500000000000 72.640 > 81 88 Ge 0.58771759795377 0.91228240204623 0.62500000000000 72.640 > 81 89 Ge 0.16228240204623 0.16228240204623 0.00000000000000 72.640 > 89 90 Ge 0.66228240204623 0.16228240204623 0.00000000000000 72.640 > 89 91 Ge 0.16228240204623 0.66228240204623 0.00000000000000 72.640 > 89 92 Ge 0.66228240204623 0.66228240204623 0.00000000000000 72.640 > 89 93 Ge 0.16228240204623 0.16228240204623 0.50000000000000 72.640 > 89 94 Ge 0.66228240204623 0.16228240204623 0.50000000000000 72.640 > 89 95 Ge 0.16228240204623 0.66228240204623 0.50000000000000 72.640 > 89 96 Ge 0.66228240204623 0.66228240204623 0.50000000000000 72.640 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9693155 0.0000000 0.0000000 0.0000000 2.9693155 0.0000000 0.0000000 0.0000000 2.9397994 -------------------------- Born effective charges -------------------------- 1 O -2.3181786 -0.3194242 0.7645190 -0.2131096 -1.0602810 0.0836709 0.7078806 0.3069420 -1.6411666 2 O -2.3181786 -0.3194242 -0.7645190 -0.2131096 -1.0602810 -0.0836709 -0.7078806 -0.3069420 -1.6411666 3 O -1.0602810 -0.2131096 -0.0836709 -0.3194242 -2.3181786 -0.7645190 -0.3069420 -0.7078806 -1.6411666 4 O -1.0602810 0.2131096 0.0836709 0.3194242 -2.3181786 -0.7645190 0.3069420 -0.7078806 -1.6411666 5 O -1.0602810 -0.2131096 0.0836709 -0.3194242 -2.3181786 0.7645190 0.3069420 0.7078806 -1.6411666 6 O -2.3181786 0.3194242 -0.7645190 0.2131096 -1.0602810 0.0836709 -0.7078806 0.3069420 -1.6411666 7 O -2.3181786 0.3194242 0.7645190 0.2131096 -1.0602810 -0.0836709 0.7078806 -0.3069420 -1.6411666 8 O -1.0602810 0.2131096 -0.0836709 0.3194242 -2.3181786 0.7645190 -0.3069420 0.7078806 -1.6411666 9 Ge 3.3784597 0.0387417 -0.4153744 0.0387417 3.3784597 0.4153744 0.6134072 -0.6134072 3.2823332 10 Ge 3.3784597 -0.0387417 -0.4153744 -0.0387417 3.3784597 -0.4153744 0.6134072 0.6134072 3.2823332 11 Ge 3.3784597 -0.0387417 0.4153744 -0.0387417 3.3784597 0.4153744 -0.6134072 -0.6134072 3.2823332 12 Ge 3.3784597 0.0387417 0.4153744 0.0387417 3.3784597 -0.4153744 -0.6134072 0.6134072 3.2823332 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000021 (yyy) 0.00000021 (yyy) 0.00000021 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 319, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.119 ( -0.000 0.000 -0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 -0.000 0.000) 0.000 4.139 ( -0.000 0.000 -0.000) 0.000 4.139 ( 0.000 0.000 -0.000) 0.000 5.662 ( 0.000 -0.000 0.000) 0.000 5.662 ( 0.000 -0.000 0.000) 0.000 5.681 ( -0.000 -0.000 0.000) 0.000 5.959 ( 0.000 0.000 -0.000) 0.000 7.134 ( 0.000 -0.000 0.000) 0.000 7.245 ( -0.000 0.000 0.000) 0.000 7.609 ( 0.000 0.000 -0.000) 0.000 7.609 ( -0.000 0.000 0.000) 0.000 9.017 ( 0.000 0.000 0.000) 0.000 9.017 ( -0.000 0.000 0.000) 0.000 9.149 ( 0.000 -0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 12.466 ( 0.000 0.000 0.000) 0.000 13.656 ( 0.000 0.000 0.000) 0.000 13.656 ( -0.000 0.000 -0.000) 0.000 15.641 ( 0.000 0.000 0.000) 0.000 15.933 ( 0.000 0.000 0.000) 0.000 16.168 ( 0.000 0.000 -0.000) 0.000 16.841 ( 0.000 0.000 -0.000) 0.000 16.841 ( -0.000 0.000 0.000) 0.000 23.998 ( 0.000 -0.000 0.000) 0.000 24.089 ( 0.000 -0.000 -0.000) 0.000 24.089 ( 0.000 0.000 0.000) 0.000 24.255 ( -0.000 0.000 -0.000) 0.000 24.627 ( 0.000 0.000 0.000) 0.000 27.019 ( 0.000 0.000 -0.000) 0.000 27.172 ( 0.000 0.000 0.000) 0.000 27.172 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 17.393 0.000 0.000) 17.393 0.624 ( 30.866 0.000 0.000) 30.866 0.624 ( 31.040 0.000 0.000) 31.040 2.243 ( 10.833 0.000 0.000) 10.833 3.034 ( 3.977 0.000 0.000) 3.977 4.080 ( 1.541 0.000 0.000) 1.541 4.082 ( -5.591 0.000 0.000) 5.591 4.247 ( 1.955 0.000 0.000) 1.955 5.372 ( -16.298 0.000 0.000) 16.298 5.711 ( 1.523 0.000 0.000) 1.523 5.816 ( 2.891 0.000 0.000) 2.891 6.100 ( 12.034 0.000 0.000) 12.034 7.146 ( 0.970 0.000 0.000) 0.970 7.250 ( 0.667 0.000 0.000) 0.667 7.598 ( -1.139 0.000 0.000) 1.139 8.399 ( 1.222 0.000 0.000) 1.222 8.787 ( -17.059 0.000 0.000) 17.059 9.193 ( -1.826 0.000 0.000) 1.826 9.329 ( 1.752 0.000 0.000) 1.752 9.478 ( -9.041 0.000 0.000) 9.041 12.560 ( 8.702 0.000 0.000) 8.702 13.631 ( -2.398 0.000 0.000) 2.398 14.509 ( 4.776 0.000 0.000) 4.776 15.697 ( 5.552 0.000 0.000) 5.552 15.922 ( -1.182 0.000 0.000) 1.182 16.206 ( 3.554 0.000 0.000) 3.554 16.836 ( -0.523 0.000 0.000) 0.523 16.837 ( -1.779 0.000 0.000) 1.779 24.009 ( 1.015 0.000 0.000) 1.015 24.085 ( -0.367 0.000 0.000) 0.367 24.259 ( 0.399 0.000 0.000) 0.399 24.611 ( -1.524 0.000 0.000) 1.524 26.792 ( 0.210 0.000 0.000) 0.210 27.023 ( 0.319 0.000 0.000) 0.319 27.157 ( -1.396 0.000 0.000) 1.396 27.526 ( -1.932 0.000 0.000) 1.932 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 17.082 0.000 0.000) 17.082 1.208 ( 25.490 0.000 0.000) 25.490 1.240 ( 30.262 0.000 0.000) 30.262 2.494 ( 13.396 0.000 0.000) 13.396 3.100 ( 1.747 0.000 0.000) 1.747 3.925 ( -9.659 0.000 0.000) 9.659 4.106 ( -1.671 0.000 0.000) 1.671 4.391 ( 16.147 0.000 0.000) 16.147 5.032 ( -17.366 0.000 0.000) 17.366 5.751 ( 2.307 0.000 0.000) 2.307 5.854 ( 1.405 0.000 0.000) 1.405 6.357 ( 12.717 0.000 0.000) 12.717 7.159 ( 0.007 0.000 0.000) 0.007 7.285 ( 3.142 0.000 0.000) 3.142 7.559 ( -3.034 0.000 0.000) 3.034 8.388 ( -21.988 0.000 0.000) 21.988 8.431 ( 1.701 0.000 0.000) 1.701 9.081 ( -8.247 0.000 0.000) 8.247 9.260 ( -11.334 0.000 0.000) 11.334 9.350 ( -0.551 0.000 0.000) 0.551 12.776 ( 11.795 0.000 0.000) 11.795 13.568 ( -3.599 0.000 0.000) 3.599 14.649 ( 9.034 0.000 0.000) 9.034 15.857 ( 10.009 0.000 0.000) 10.009 15.879 ( -3.277 0.000 0.000) 3.277 16.295 ( 4.839 0.000 0.000) 4.839 16.786 ( -3.151 0.000 0.000) 3.151 16.819 ( -1.207 0.000 0.000) 1.207 24.034 ( 1.328 0.000 0.000) 1.328 24.077 ( -0.448 0.000 0.000) 0.448 24.272 ( 0.919 0.000 0.000) 0.919 24.568 ( -2.660 0.000 0.000) 2.660 26.800 ( 0.583 0.000 0.000) 0.583 27.027 ( -0.278 0.000 0.000) 0.278 27.126 ( -1.302 0.000 0.000) 1.302 27.471 ( -3.428 0.000 0.000) 3.428 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 16.307 0.000 0.000) 16.307 1.593 ( 12.158 0.000 0.000) 12.158 1.833 ( 28.503 0.000 0.000) 28.503 2.750 ( 10.131 0.000 0.000) 10.131 3.135 ( 4.224 0.000 0.000) 4.224 3.711 ( -11.113 0.000 0.000) 11.113 4.008 ( -7.161 0.000 0.000) 7.161 4.678 ( -17.848 0.000 0.000) 17.848 4.886 ( 30.998 0.000 0.000) 30.998 5.798 ( 2.358 0.000 0.000) 2.358 5.876 ( 0.721 0.000 0.000) 0.721 6.598 ( 11.083 0.000 0.000) 11.083 7.140 ( -1.971 0.000 0.000) 1.971 7.378 ( 5.963 0.000 0.000) 5.963 7.436 ( -11.500 0.000 0.000) 11.500 7.954 ( -18.720 0.000 0.000) 18.720 8.456 ( 0.508 0.000 0.000) 0.508 8.885 ( -10.764 0.000 0.000) 10.764 9.072 ( -6.282 0.000 0.000) 6.282 9.304 ( -3.824 0.000 0.000) 3.824 13.003 ( 10.363 0.000 0.000) 10.363 13.492 ( -3.933 0.000 0.000) 3.933 14.865 ( 12.215 0.000 0.000) 12.215 15.784 ( -6.341 0.000 0.000) 6.341 16.084 ( 12.219 0.000 0.000) 12.219 16.387 ( 4.231 0.000 0.000) 4.231 16.714 ( -3.874 0.000 0.000) 3.874 16.782 ( -2.668 0.000 0.000) 2.668 24.057 ( 0.902 0.000 0.000) 0.902 24.070 ( -0.221 0.000 0.000) 0.221 24.297 ( 1.547 0.000 0.000) 1.547 24.509 ( -3.204 0.000 0.000) 3.204 26.817 ( 1.138 0.000 0.000) 1.138 26.999 ( -2.423 0.000 0.000) 2.423 27.124 ( 1.183 0.000 0.000) 1.183 27.393 ( -4.192 0.000 0.000) 4.192 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 14.287 0.000 0.000) 14.287 1.701 ( -0.875 0.000 0.000) 0.875 2.365 ( 23.545 0.000 0.000) 23.545 2.835 ( -0.686 0.000 0.000) 0.686 3.309 ( 9.558 0.000 0.000) 9.558 3.504 ( -8.640 0.000 0.000) 8.640 3.874 ( -3.379 0.000 0.000) 3.379 4.319 ( -17.654 0.000 0.000) 17.654 5.557 ( 32.679 0.000 0.000) 32.679 5.862 ( 5.967 0.000 0.000) 5.967 5.878 ( -0.677 0.000 0.000) 0.677 6.795 ( 7.707 0.000 0.000) 7.707 7.019 ( -27.819 0.000 0.000) 27.819 7.077 ( -4.345 0.000 0.000) 4.345 7.511 ( 6.710 0.000 0.000) 6.710 7.722 ( -5.846 0.000 0.000) 5.846 8.457 ( 0.394 0.000 0.000) 0.394 8.670 ( -10.036 0.000 0.000) 10.036 9.025 ( 1.277 0.000 0.000) 1.277 9.207 ( -5.522 0.000 0.000) 5.522 13.184 ( 7.606 0.000 0.000) 7.606 13.410 ( -4.324 0.000 0.000) 4.324 15.128 ( 13.532 0.000 0.000) 13.532 15.621 ( -9.837 0.000 0.000) 9.837 16.328 ( 11.522 0.000 0.000) 11.522 16.465 ( 3.516 0.000 0.000) 3.516 16.636 ( -3.814 0.000 0.000) 3.814 16.703 ( -5.322 0.000 0.000) 5.322 24.068 ( 0.057 0.000 0.000) 0.057 24.069 ( 0.283 0.000 0.000) 0.283 24.334 ( 2.167 0.000 0.000) 2.167 24.444 ( -3.168 0.000 0.000) 3.168 26.846 ( 1.785 0.000 0.000) 1.785 26.943 ( -2.877 0.000 0.000) 2.877 27.165 ( 2.690 0.000 0.000) 2.690 27.308 ( -4.185 0.000 0.000) 4.185 ======================= Grid point 5 (6/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -9.661 0.000 0.000) 9.661 1.587 ( 9.661 0.000 0.000) 9.661 2.729 ( -11.388 0.000 0.000) 11.388 2.729 ( 11.388 0.000 0.000) 11.388 3.398 ( -1.929 0.000 0.000) 1.929 3.398 ( 1.929 0.000 0.000) 1.929 3.990 ( -13.741 0.000 0.000) 13.741 3.990 ( 13.741 0.000 0.000) 13.741 5.844 ( -2.955 0.000 0.000) 2.955 5.844 ( 2.955 0.000 0.000) 2.955 6.349 ( -34.438 0.000 0.000) 34.438 6.349 ( 34.438 0.000 0.000) 34.438 6.966 ( -6.617 0.000 0.000) 6.617 6.966 ( 6.617 0.000 0.000) 6.617 7.628 ( -4.761 0.000 0.000) 4.761 7.628 ( 4.761 0.000 0.000) 4.761 8.509 ( -5.364 0.000 0.000) 5.364 8.509 ( 5.364 0.000 0.000) 5.364 9.096 ( -5.071 0.000 0.000) 5.071 9.096 ( 5.071 0.000 0.000) 5.071 13.313 ( -5.448 0.000 0.000) 5.448 13.313 ( 5.448 0.000 0.000) 5.448 15.394 ( -12.591 0.000 0.000) 12.591 15.394 ( 12.591 0.000 0.000) 12.591 16.507 ( -2.753 0.000 0.000) 2.753 16.507 ( 2.753 0.000 0.000) 2.753 16.590 ( -2.489 0.000 0.000) 2.489 16.590 ( 2.489 0.000 0.000) 2.489 24.070 ( -0.078 0.000 0.000) 0.078 24.070 ( 0.078 0.000 0.000) 0.078 24.384 ( -2.743 0.000 0.000) 2.743 24.384 ( 2.743 0.000 0.000) 2.743 26.889 ( -2.429 0.000 0.000) 2.429 26.889 ( 2.429 0.000 0.000) 2.429 27.228 ( -3.610 0.000 0.000) 3.610 27.228 ( 3.610 0.000 0.000) 3.610 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 16.077 16.077 0.000) 22.736 0.748 ( 20.735 20.735 0.000) 29.324 0.837 ( 18.199 18.199 0.000) 25.738 2.319 ( 9.202 9.202 0.000) 13.014 3.064 ( 4.174 4.174 0.000) 5.903 4.052 ( -3.929 -3.929 0.000) 5.557 4.056 ( -1.489 -1.489 0.000) 2.106 4.217 ( -1.114 -1.114 0.000) 1.576 5.354 ( -6.597 -6.597 0.000) 9.330 5.495 ( -5.287 -5.287 0.000) 7.478 6.014 ( 7.956 7.956 0.000) 11.252 6.168 ( 6.856 6.856 0.000) 9.695 7.151 ( 0.267 0.267 0.000) 0.377 7.233 ( -0.789 -0.789 0.000) 1.116 7.570 ( -1.667 -1.667 0.000) 2.358 8.283 ( -4.948 -4.948 0.000) 6.997 8.894 ( -5.530 -5.530 0.000) 7.821 9.046 ( -4.973 -4.973 0.000) 7.033 9.294 ( -1.744 -1.744 0.000) 2.466 9.462 ( -4.770 -4.770 0.000) 6.746 12.655 ( 8.786 8.786 0.000) 12.425 13.725 ( 3.547 3.547 0.000) 5.016 14.466 ( 0.323 0.323 0.000) 0.456 15.706 ( 3.254 3.254 0.000) 4.601 15.922 ( -0.893 -0.893 0.000) 1.263 16.244 ( 3.563 3.563 0.000) 5.039 16.831 ( -0.935 -0.935 0.000) 1.322 16.834 ( -0.321 -0.321 0.000) 0.453 24.019 ( 0.977 0.977 0.000) 1.382 24.061 ( -0.992 -0.992 0.000) 1.404 24.286 ( 1.105 1.105 0.000) 1.563 24.596 ( -1.470 -1.470 0.000) 2.079 26.794 ( 0.256 0.256 0.000) 0.362 27.035 ( 0.739 0.739 0.000) 1.045 27.163 ( -0.444 -0.444 0.000) 0.628 27.483 ( -2.881 -2.881 0.000) 4.075 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 13.911 19.574 0.000) 24.014 1.264 ( 23.599 3.024 0.000) 23.792 1.304 ( 26.482 10.179 0.000) 28.371 2.554 ( 12.409 5.930 0.000) 13.753 3.162 ( 4.029 6.757 0.000) 7.867 3.902 ( -9.434 -1.291 0.000) 9.522 4.006 ( -6.032 -9.016 0.000) 10.848 4.330 ( 15.443 -5.282 0.000) 16.321 5.103 ( -14.279 5.794 0.000) 15.410 5.536 ( 4.800 -11.150 0.000) 12.139 6.079 ( 0.325 12.629 0.000) 12.633 6.381 ( 12.416 2.019 0.000) 12.579 7.137 ( -2.222 -2.271 0.000) 3.177 7.242 ( 2.016 -3.877 0.000) 4.369 7.538 ( -1.697 -1.631 0.000) 2.354 8.162 ( -9.667 -7.872 0.000) 12.467 8.660 ( -10.414 6.417 0.000) 12.232 8.957 ( -7.078 -9.389 0.000) 11.758 9.232 ( -6.340 -2.934 0.000) 6.987 9.338 ( -5.063 -2.451 0.000) 5.625 12.875 ( 12.103 9.242 0.000) 15.228 13.716 ( -3.167 12.545 0.000) 12.939 14.573 ( 9.271 -6.173 0.000) 11.137 15.826 ( 5.656 -0.083 0.000) 5.656 15.890 ( 0.160 -0.921 0.000) 0.935 16.334 ( 4.959 3.644 0.000) 6.154 16.794 ( -2.518 0.763 0.000) 2.631 16.824 ( -0.911 0.102 0.000) 0.917 24.040 ( 0.682 0.379 0.000) 0.780 24.056 ( 0.564 -1.052 0.000) 1.193 24.298 ( 0.355 1.649 0.000) 1.687 24.555 ( -2.583 -1.331 0.000) 2.906 26.804 ( 0.719 0.433 0.000) 0.839 27.046 ( 0.172 1.510 0.000) 1.520 27.136 ( -1.734 0.730 0.000) 1.881 27.425 ( -3.046 -3.949 0.000) 4.987 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 14.584 16.668 0.000) 22.148 1.704 ( 15.869 7.094 0.000) 17.382 1.769 ( 22.377 -1.557 0.000) 22.431 2.783 ( 9.644 2.336 0.000) 9.923 3.210 ( 0.667 7.122 0.000) 7.154 3.712 ( -8.255 1.739 0.000) 8.436 3.844 ( -8.165 -13.257 0.000) 15.570 4.808 ( 11.492 -0.208 0.000) 11.494 4.813 ( 3.817 3.780 0.000) 5.372 5.643 ( 5.771 -8.160 0.000) 9.994 6.058 ( -2.354 10.903 0.000) 11.154 6.629 ( 12.081 2.641 0.000) 12.366 7.041 ( -8.084 -8.270 0.000) 11.565 7.314 ( 5.010 -6.198 0.000) 7.970 7.484 ( -4.721 2.449 0.000) 5.319 7.876 ( -16.008 -3.169 0.000) 16.318 8.544 ( -2.605 4.744 0.000) 5.413 8.792 ( -8.330 -7.621 0.000) 11.290 9.070 ( -7.599 -1.297 0.000) 7.709 9.253 ( -4.523 -4.934 0.000) 6.693 13.110 ( 10.796 10.067 0.000) 14.761 13.635 ( -4.448 13.421 0.000) 14.139 14.802 ( 12.988 -5.790 0.000) 14.220 15.762 ( -6.753 -2.010 0.000) 7.045 16.074 ( 12.287 -0.698 0.000) 12.307 16.430 ( 4.486 3.903 0.000) 5.946 16.735 ( -3.323 1.976 0.000) 3.866 16.790 ( -2.668 0.566 0.000) 2.727 24.048 ( 0.434 -0.663 0.000) 0.793 24.074 ( 0.753 0.398 0.000) 0.851 24.309 ( 0.807 0.853 0.000) 1.174 24.496 ( -3.129 -1.176 0.000) 3.343 26.824 ( 1.319 0.738 0.000) 1.512 27.022 ( -2.579 2.126 0.000) 3.342 27.125 ( 0.970 0.096 0.000) 0.975 27.359 ( -3.489 -3.136 0.000) 4.691 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 13.072 14.317 0.000) 19.387 1.849 ( 0.022 13.687 0.000) 13.687 2.230 ( 22.333 -11.969 0.000) 25.338 2.884 ( -2.629 5.131 0.000) 5.765 3.180 ( -0.411 -10.996 0.000) 11.004 3.531 ( -11.271 -1.863 0.000) 11.424 3.846 ( 10.269 4.325 0.000) 11.142 4.493 ( -16.717 13.403 0.000) 21.427 5.467 ( 32.655 -8.221 0.000) 33.674 5.779 ( 8.805 -4.465 0.000) 9.872 5.984 ( -4.954 6.723 0.000) 8.351 6.757 ( -21.199 -13.948 0.000) 25.376 6.863 ( 11.010 4.653 0.000) 11.953 7.306 ( -11.649 10.987 0.000) 16.012 7.434 ( 6.368 -6.867 0.000) 9.365 7.652 ( -6.022 -4.544 0.000) 7.544 8.506 ( -1.150 3.292 0.000) 3.487 8.638 ( -7.029 -3.258 0.000) 7.747 8.984 ( -0.336 -4.034 0.000) 4.048 9.148 ( -5.700 -5.717 0.000) 8.073 13.299 ( 8.035 10.971 0.000) 13.598 13.543 ( -4.815 12.662 0.000) 13.547 15.078 ( 14.090 -4.586 0.000) 14.818 15.590 ( -10.297 -2.914 0.000) 10.701 16.325 ( 12.152 -0.263 0.000) 12.155 16.513 ( 3.826 4.242 0.000) 5.713 16.664 ( -3.701 2.813 0.000) 4.648 16.707 ( -5.695 0.397 0.000) 5.709 24.060 ( 0.679 -0.276 0.000) 0.733 24.081 ( -0.064 0.592 0.000) 0.595 24.334 ( 1.691 -0.132 0.000) 1.696 24.433 ( -3.072 -1.016 0.000) 3.236 26.857 ( 1.973 1.086 0.000) 2.252 26.962 ( -3.118 1.785 0.000) 3.593 27.162 ( 2.443 -0.270 0.000) 2.458 27.287 ( -3.565 -1.915 0.000) 4.047 ======================= Grid point 16 (11/84) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -8.964 13.228 0.000) 15.979 1.749 ( 8.964 13.228 0.000) 15.979 2.643 ( -18.120 -7.830 0.000) 19.739 2.643 ( 18.120 -7.830 0.000) 19.739 3.302 ( -10.373 -6.007 0.000) 11.986 3.302 ( 10.373 -6.007 0.000) 11.986 4.146 ( -17.309 12.867 0.000) 21.568 4.146 ( 17.309 12.867 0.000) 21.568 5.857 ( -8.069 1.039 0.000) 8.136 5.857 ( 8.069 1.039 0.000) 8.136 6.211 ( -30.766 -11.544 0.000) 32.861 6.211 ( 30.766 -11.544 0.000) 32.861 7.080 ( -10.710 8.993 0.000) 13.984 7.080 ( 10.710 8.993 0.000) 13.984 7.553 ( -5.155 -6.258 0.000) 8.108 7.553 ( 5.155 -6.258 0.000) 8.108 8.525 ( -3.529 0.941 0.000) 3.652 8.525 ( 3.529 0.941 0.000) 3.652 9.038 ( -4.764 -5.697 0.000) 7.426 9.038 ( 4.764 -5.697 0.000) 7.426 13.437 ( -5.876 11.817 0.000) 13.197 13.437 ( 5.876 11.817 0.000) 13.197 15.354 ( -13.025 -3.689 0.000) 13.537 15.354 ( 13.025 -3.689 0.000) 13.537 16.540 ( -7.988 1.958 0.000) 8.225 16.540 ( 7.988 1.958 0.000) 8.225 16.598 ( -2.667 1.935 0.000) 3.295 16.598 ( 2.667 1.935 0.000) 3.295 24.073 ( -0.602 0.272 0.000) 0.660 24.073 ( 0.602 0.272 0.000) 0.660 24.376 ( -2.525 -0.738 0.000) 2.631 24.376 ( 2.525 -0.738 0.000) 2.631 26.903 ( -2.624 1.425 0.000) 2.986 26.903 ( 2.624 1.425 0.000) 2.986 27.219 ( -3.177 -0.918 0.000) 3.307 27.219 ( 3.177 -0.918 0.000) 3.307 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 12.669 12.669 0.000) 17.916 1.379 ( 8.252 8.252 0.000) 11.670 1.679 ( 25.127 25.127 0.000) 35.535 2.677 ( 4.440 4.440 0.000) 6.279 3.355 ( 10.833 10.833 0.000) 15.320 3.743 ( -14.417 -14.417 0.000) 20.389 3.947 ( 1.508 1.508 0.000) 2.133 4.264 ( 4.010 4.010 0.000) 5.671 5.174 ( -2.052 -2.052 0.000) 2.902 5.401 ( 0.233 0.233 0.000) 0.330 6.280 ( 4.853 4.853 0.000) 6.864 6.457 ( 7.713 7.713 0.000) 10.908 7.052 ( -7.026 -7.026 0.000) 9.936 7.164 ( -2.629 -2.629 0.000) 3.718 7.510 ( -0.912 -0.912 0.000) 1.289 8.057 ( -4.538 -4.538 0.000) 6.417 8.621 ( -7.541 -7.541 0.000) 10.665 8.804 ( -6.105 -6.105 0.000) 8.633 9.147 ( -5.714 -5.714 0.000) 8.080 9.242 ( -6.227 -6.227 0.000) 8.806 13.111 ( 13.250 13.250 0.000) 18.738 13.953 ( 7.832 7.832 0.000) 11.076 14.494 ( 1.142 1.142 0.000) 1.616 15.826 ( -4.202 -4.202 0.000) 5.942 15.899 ( 6.250 6.250 0.000) 8.839 16.425 ( 5.034 5.034 0.000) 7.118 16.807 ( -0.032 -0.032 0.000) 0.046 16.816 ( -0.597 -0.597 0.000) 0.845 24.034 ( -0.223 -0.223 0.000) 0.316 24.064 ( 1.084 1.084 0.000) 1.532 24.318 ( 0.353 0.353 0.000) 0.499 24.517 ( -2.350 -2.350 0.000) 3.323 26.819 ( 1.072 1.072 0.000) 1.516 27.074 ( 1.123 1.123 0.000) 1.589 27.139 ( -0.744 -0.744 0.000) 1.053 27.342 ( -3.753 -3.753 0.000) 5.307 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 10.891 8.748 0.000) 13.970 1.605 ( 15.062 -5.762 0.000) 16.126 2.120 ( 13.999 26.090 0.000) 29.608 2.749 ( 6.041 -7.248 0.000) 9.435 3.335 ( -17.827 -4.091 0.000) 18.291 3.651 ( 8.264 3.951 0.000) 9.160 3.869 ( -4.444 14.794 0.000) 15.447 4.628 ( 27.965 -10.239 0.000) 29.781 5.034 ( -10.009 10.812 0.000) 14.734 5.507 ( 7.995 -5.454 0.000) 9.678 6.267 ( -4.564 8.930 0.000) 10.029 6.681 ( 11.781 1.842 0.000) 11.924 6.839 ( -13.314 -11.284 0.000) 17.452 7.162 ( 2.404 -7.345 0.000) 7.728 7.499 ( -0.507 -0.100 0.000) 0.517 7.909 ( -10.724 5.340 0.000) 11.980 8.515 ( -1.703 -8.628 0.000) 8.794 8.668 ( -6.982 -3.334 0.000) 7.737 8.999 ( -8.217 -5.765 0.000) 10.038 9.116 ( -6.268 -8.211 0.000) 10.330 13.373 ( 12.258 15.107 0.000) 19.455 13.979 ( -3.435 19.347 0.000) 19.650 14.661 ( 13.538 -7.442 0.000) 15.449 15.702 ( -7.846 -4.238 0.000) 8.917 16.084 ( 11.335 2.508 0.000) 11.609 16.523 ( 4.527 4.857 0.000) 6.640 16.781 ( -1.956 1.936 0.000) 2.752 16.799 ( -1.923 0.570 0.000) 2.006 24.039 ( 0.670 -0.113 0.000) 0.679 24.084 ( 0.764 0.601 0.000) 0.972 24.320 ( 0.015 0.127 0.000) 0.128 24.464 ( -2.893 -2.028 0.000) 3.533 26.847 ( 1.759 1.559 0.000) 2.350 27.070 ( -2.290 2.356 0.000) 3.286 27.126 ( 0.636 -0.140 0.000) 0.651 27.282 ( -2.388 -4.120 0.000) 4.762 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 10.401 3.138 0.000) 10.864 1.943 ( 14.971 -13.353 0.000) 20.061 2.194 ( -0.713 15.059 0.000) 15.076 2.899 ( -17.269 -15.133 0.000) 22.961 3.011 ( 10.777 5.542 0.000) 12.118 3.571 ( -11.438 12.398 0.000) 16.868 4.063 ( 17.812 14.588 0.000) 23.024 4.779 ( -14.967 14.536 0.000) 20.864 5.255 ( 32.074 -12.314 0.000) 34.357 5.700 ( 11.208 -3.441 0.000) 11.724 6.122 ( -9.691 6.061 0.000) 11.430 6.452 ( -22.304 -16.054 0.000) 27.480 6.967 ( 13.603 4.519 0.000) 14.334 7.245 ( 4.709 -8.606 0.000) 9.810 7.472 ( -2.535 2.549 0.000) 3.595 7.662 ( -12.402 7.556 0.000) 14.522 8.522 ( 0.847 -5.584 0.000) 5.648 8.553 ( -3.807 -1.775 0.000) 4.201 8.865 ( -3.822 -7.711 0.000) 8.606 8.987 ( -6.476 -9.965 0.000) 11.884 13.591 ( 9.379 17.039 0.000) 19.450 13.881 ( -5.730 19.864 0.000) 20.674 14.962 ( 15.412 -6.563 0.000) 16.752 15.512 ( -11.080 -4.791 0.000) 12.072 16.327 ( 12.219 0.921 0.000) 12.254 16.603 ( 3.211 3.889 0.000) 5.044 16.723 ( -5.144 1.395 0.000) 5.329 16.738 ( -2.763 4.055 0.000) 4.907 24.058 ( 1.111 0.113 0.000) 1.117 24.091 ( -0.146 0.413 0.000) 0.438 24.327 ( 0.838 -0.558 0.000) 1.006 24.405 ( -2.797 -1.692 0.000) 3.269 26.889 ( 2.380 2.029 0.000) 3.128 27.007 ( -3.402 2.521 0.000) 4.235 27.154 ( 1.821 -0.483 0.000) 1.884 27.237 ( -2.155 -2.861 0.000) 3.582 ======================= Grid point 27 (15/84) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -9.493 0.505 0.000) 9.506 1.930 ( 9.493 0.505 0.000) 9.506 2.462 ( -21.600 -9.375 0.000) 23.547 2.462 ( 21.600 -9.375 0.000) 23.547 3.308 ( -14.387 9.852 0.000) 17.437 3.308 ( 14.387 9.852 0.000) 17.437 4.438 ( -18.503 15.498 0.000) 24.136 4.438 ( 18.503 15.498 0.000) 24.136 5.839 ( -20.586 -7.011 0.000) 21.747 5.839 ( 20.586 -7.011 0.000) 21.747 5.985 ( -17.998 -6.688 0.000) 19.200 5.985 ( 17.998 -6.688 0.000) 19.200 7.219 ( -9.742 1.928 0.000) 9.930 7.219 ( 9.742 1.928 0.000) 9.930 7.473 ( -5.483 1.674 0.000) 5.733 7.473 ( 5.483 1.674 0.000) 5.733 8.521 ( -0.295 -1.652 0.000) 1.678 8.521 ( 0.295 -1.652 0.000) 1.678 8.873 ( -4.049 -10.429 0.000) 11.188 8.873 ( 4.049 -10.429 0.000) 11.188 13.754 ( -7.035 18.653 0.000) 19.936 13.754 ( 7.035 18.653 0.000) 19.936 15.260 ( -13.899 -5.414 0.000) 14.917 15.260 ( 13.899 -5.414 0.000) 14.917 16.551 ( -9.345 0.054 0.000) 9.345 16.551 ( 9.345 0.054 0.000) 9.345 16.684 ( -2.532 5.206 0.000) 5.789 16.684 ( 2.532 5.206 0.000) 5.789 24.079 ( -0.921 0.316 0.000) 0.974 24.079 ( 0.921 0.316 0.000) 0.974 24.356 ( -2.018 -1.244 0.000) 2.370 24.356 ( 2.018 -1.244 0.000) 2.370 26.943 ( -2.955 2.361 0.000) 3.782 26.943 ( 2.955 2.361 0.000) 3.782 27.194 ( -2.104 -1.463 0.000) 2.563 27.194 ( 2.104 -1.463 0.000) 2.563 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 0.814 0.814 0.000) 1.151 1.657 ( 5.598 5.598 0.000) 7.916 2.506 ( -10.536 -10.536 0.000) 14.900 2.676 ( 18.807 18.807 0.000) 26.597 3.064 ( -12.841 -12.841 0.000) 18.161 3.944 ( 17.216 17.216 0.000) 24.347 4.227 ( 9.985 9.985 0.000) 14.121 4.491 ( 6.770 6.770 0.000) 9.574 5.213 ( 4.007 4.007 0.000) 5.667 5.433 ( 0.578 0.578 0.000) 0.817 6.347 ( -2.412 -2.412 0.000) 3.411 6.502 ( -17.622 -17.622 0.000) 24.921 6.825 ( 9.091 9.091 0.000) 12.857 7.075 ( -0.580 -0.580 0.000) 0.821 7.505 ( 0.609 0.609 0.000) 0.861 8.012 ( 1.804 1.804 0.000) 2.551 8.316 ( -7.538 -7.538 0.000) 10.660 8.596 ( -4.204 -4.204 0.000) 5.946 8.848 ( -8.658 -8.658 0.000) 12.245 8.942 ( -8.863 -8.863 0.000) 12.534 13.679 ( 14.626 14.626 0.000) 20.684 14.330 ( 10.305 10.305 0.000) 14.574 14.560 ( 2.105 2.105 0.000) 2.978 15.584 ( -7.604 -7.604 0.000) 10.754 16.189 ( 7.800 7.800 0.000) 11.030 16.611 ( 3.634 3.634 0.000) 5.139 16.786 ( -0.716 -0.716 0.000) 1.012 16.819 ( 0.327 0.327 0.000) 0.462 24.045 ( 0.688 0.688 0.000) 0.973 24.095 ( 0.373 0.373 0.000) 0.528 24.316 ( -0.373 -0.373 0.000) 0.527 24.418 ( -2.476 -2.476 0.000) 3.501 26.886 ( 2.256 2.256 0.000) 3.191 27.108 ( -0.739 -0.739 0.000) 1.045 27.113 ( 0.630 0.630 0.000) 0.891 27.212 ( -2.448 -2.448 0.000) 3.463 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 7.982 -8.342 0.000) 11.546 1.772 ( 5.670 -4.429 0.000) 7.195 2.262 ( -10.011 -7.627 0.000) 12.585 2.564 ( -18.310 -17.698 0.000) 25.465 3.287 ( 22.002 22.364 0.000) 31.373 4.010 ( -12.512 27.274 0.000) 30.007 4.387 ( 17.851 17.337 0.000) 24.884 4.963 ( 24.653 -11.252 0.000) 27.100 5.104 ( -7.914 12.848 0.000) 15.090 5.614 ( 13.823 -6.131 0.000) 15.122 6.084 ( -22.705 -17.302 0.000) 28.546 6.201 ( -11.797 -2.983 0.000) 12.169 7.061 ( 12.368 6.339 0.000) 13.897 7.133 ( 5.382 -1.424 0.000) 5.568 7.513 ( 0.369 2.384 0.000) 2.413 7.864 ( -13.592 10.728 0.000) 17.315 8.333 ( 6.366 -11.963 0.000) 13.552 8.516 ( -3.325 -2.813 0.000) 4.355 8.688 ( -6.365 -9.385 0.000) 11.340 8.766 ( -8.414 -11.532 0.000) 14.276 13.943 ( 11.491 17.138 0.000) 20.634 14.297 ( -6.627 20.600 0.000) 21.640 14.825 ( 16.819 -7.000 0.000) 18.218 15.397 ( -10.992 -6.766 0.000) 12.908 16.376 ( 10.061 4.067 0.000) 10.852 16.653 ( -0.379 1.267 0.000) 1.323 16.764 ( -0.989 2.260 0.000) 2.467 16.804 ( -1.471 2.102 0.000) 2.566 24.064 ( 1.109 0.497 0.000) 1.215 24.097 ( -0.230 0.157 0.000) 0.279 24.312 ( 0.215 -0.802 0.000) 0.831 24.368 ( -2.339 -1.945 0.000) 3.042 26.936 ( 2.703 2.592 0.000) 3.745 27.056 ( -3.114 2.190 0.000) 3.807 27.140 ( 1.241 -1.043 0.000) 1.621 27.181 ( -0.963 -2.399 0.000) 2.585 ======================= Grid point 38 (18/84) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -5.612 -10.289 0.000) 11.720 1.794 ( 5.612 -10.289 0.000) 11.720 2.243 ( -10.353 -12.679 0.000) 16.369 2.243 ( 10.353 -12.679 0.000) 16.369 3.694 ( -18.129 25.452 0.000) 31.248 3.694 ( 18.129 25.452 0.000) 31.248 4.762 ( -18.086 16.765 0.000) 24.661 4.762 ( 18.086 16.765 0.000) 24.661 5.564 ( -26.975 -16.717 0.000) 31.735 5.564 ( 26.975 -16.717 0.000) 31.735 5.926 ( -14.608 -3.777 0.000) 15.089 5.926 ( 14.608 -3.777 0.000) 15.089 7.213 ( -0.989 1.397 0.000) 1.712 7.213 ( 0.989 1.397 0.000) 1.712 7.596 ( -10.315 7.401 0.000) 12.695 7.596 ( 10.315 7.401 0.000) 12.695 8.454 ( -4.161 -5.129 0.000) 6.604 8.454 ( 4.161 -5.129 0.000) 6.604 8.638 ( -2.589 -12.153 0.000) 12.426 8.638 ( 2.589 -12.153 0.000) 12.426 14.143 ( -8.637 19.139 0.000) 20.998 14.143 ( 8.637 19.139 0.000) 20.998 15.142 ( -14.374 -6.308 0.000) 15.697 15.142 ( 14.374 -6.308 0.000) 15.697 16.564 ( -7.825 1.364 0.000) 7.943 16.564 ( 7.825 1.364 0.000) 7.943 16.773 ( -1.440 3.240 0.000) 3.546 16.773 ( 1.440 3.240 0.000) 3.546 24.085 ( -0.885 0.257 0.000) 0.922 24.085 ( 0.885 0.257 0.000) 0.922 24.329 ( -1.444 -1.368 0.000) 1.989 24.329 ( 1.444 -1.368 0.000) 1.989 26.994 ( -3.002 2.604 0.000) 3.974 26.994 ( 3.002 2.604 0.000) 3.974 27.163 ( -0.991 -1.619 0.000) 1.899 27.163 ( 0.991 -1.619 0.000) 1.899 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.581 0.581 0.000) 0.822 1.697 ( -3.013 -3.013 0.000) 4.261 2.058 ( -9.538 -9.538 0.000) 13.488 2.212 ( -16.160 -16.160 0.000) 22.854 3.778 ( 24.282 24.282 0.000) 34.339 4.487 ( 6.848 6.848 0.000) 9.685 4.752 ( 17.712 17.712 0.000) 25.049 4.755 ( 5.571 5.571 0.000) 7.879 5.425 ( -1.025 -1.025 0.000) 1.449 5.426 ( 5.005 5.005 0.000) 7.077 5.680 ( -21.647 -21.647 0.000) 30.614 6.058 ( -11.510 -11.510 0.000) 16.278 7.193 ( 6.691 6.691 0.000) 9.462 7.250 ( 11.128 11.128 0.000) 15.738 7.549 ( 1.304 1.304 0.000) 1.845 7.993 ( -9.126 -9.126 0.000) 12.906 8.130 ( 3.376 3.376 0.000) 4.774 8.450 ( -3.571 -3.571 0.000) 5.050 8.519 ( -6.605 -6.605 0.000) 9.341 8.542 ( -10.162 -10.162 0.000) 14.371 14.256 ( 13.711 13.711 0.000) 19.391 14.648 ( 1.936 1.936 0.000) 2.738 14.714 ( 7.813 7.813 0.000) 11.049 15.234 ( -9.629 -9.629 0.000) 13.617 16.484 ( 6.234 6.234 0.000) 8.816 16.659 ( -0.914 -0.914 0.000) 1.293 16.797 ( 0.966 0.966 0.000) 1.367 16.820 ( -0.258 -0.258 0.000) 0.365 24.077 ( 0.702 0.702 0.000) 0.993 24.097 ( -0.165 -0.165 0.000) 0.234 24.300 ( -0.298 -0.298 0.000) 0.421 24.330 ( -1.689 -1.689 0.000) 2.388 26.990 ( 2.711 2.711 0.000) 3.834 27.084 ( -0.422 -0.422 0.000) 0.597 27.114 ( -0.382 -0.382 0.000) 0.540 27.149 ( -1.007 -1.007 0.000) 1.424 ======================= Grid point 49 (20/84) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -5.057 -5.243 0.000) 7.285 1.625 ( 5.057 -5.243 0.000) 7.285 1.985 ( -4.331 -11.720 0.000) 12.494 1.985 ( 4.331 -11.720 0.000) 12.494 4.226 ( -19.887 25.839 0.000) 32.606 4.226 ( 19.887 25.839 0.000) 32.606 5.102 ( -14.311 14.359 0.000) 20.273 5.102 ( 14.311 14.359 0.000) 20.273 5.210 ( -21.156 -15.825 0.000) 26.420 5.210 ( 21.156 -15.825 0.000) 26.420 5.771 ( -16.231 -11.585 0.000) 19.941 5.771 ( 16.231 -11.585 0.000) 19.941 7.335 ( -4.766 10.306 0.000) 11.355 7.335 ( 4.766 10.306 0.000) 11.355 7.692 ( -14.525 0.419 0.000) 14.531 7.692 ( 14.525 0.419 0.000) 14.531 8.310 ( -9.858 -8.038 0.000) 12.720 8.310 ( 9.858 -8.038 0.000) 12.720 8.445 ( -0.549 -6.124 0.000) 6.148 8.445 ( 0.549 -6.124 0.000) 6.148 14.493 ( -10.011 15.037 0.000) 18.064 14.493 ( 10.011 15.037 0.000) 18.064 15.004 ( -13.384 -7.443 0.000) 15.314 15.004 ( 13.384 -7.443 0.000) 15.314 16.602 ( -4.808 2.118 0.000) 5.253 16.602 ( 4.808 2.118 0.000) 5.253 16.810 ( -0.520 0.586 0.000) 0.783 16.810 ( 0.520 0.586 0.000) 0.783 24.090 ( -0.533 0.181 0.000) 0.563 24.090 ( 0.533 0.181 0.000) 0.563 24.304 ( -0.796 -0.946 0.000) 1.237 24.304 ( 0.796 -0.946 0.000) 1.237 27.043 ( -2.554 2.261 0.000) 3.411 27.043 ( 2.554 2.261 0.000) 3.411 27.130 ( -1.019 -1.611 0.000) 1.906 27.130 ( 1.019 -1.611 0.000) 1.906 ======================= Grid point 65 (21/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 4.617 ( -0.000 -0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.878 ( -0.000 -0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.531 ( -0.000 -0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.581 ( -0.000 -0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 8.223 ( -0.000 -0.000 0.000) 0.000 8.223 ( 0.000 0.000 0.000) 0.000 8.382 ( -0.000 -0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 14.884 ( 0.000 0.000 0.000) 0.000 14.884 ( 0.000 0.000 0.000) 0.000 16.628 ( 0.000 0.000 0.000) 0.000 16.628 ( 0.000 0.000 0.000) 0.000 16.811 ( 0.000 0.000 0.000) 0.000 16.811 ( 0.000 0.000 0.000) 0.000 24.092 ( 0.000 0.000 0.000) 0.000 24.092 ( 0.000 0.000 0.000) 0.000 24.294 ( 0.000 0.000 0.000) 0.000 24.294 ( 0.000 0.000 0.000) 0.000 27.075 ( -0.000 -0.000 0.000) 0.000 27.075 ( 0.000 0.000 0.000) 0.000 27.105 ( -0.000 -0.000 0.000) 0.000 27.105 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -0.000 -0.000 30.753) 30.753 0.640 ( 0.000 0.000 31.623) 31.623 0.683 ( 0.000 0.000 33.827) 33.827 2.192 ( -0.000 -0.000 5.602) 5.602 3.011 ( 0.000 0.000 3.547) 3.547 3.680 ( 0.000 0.000 -22.869) 22.869 3.914 ( 0.000 0.000 -15.169) 15.169 4.596 ( 0.000 0.000 22.003) 22.003 5.230 ( -0.000 -0.000 -22.336) 22.336 5.957 ( 0.000 0.000 -0.362) 0.362 6.042 ( -0.000 -0.000 17.689) 17.689 6.169 ( -0.000 -0.000 12.311) 12.311 7.104 ( -0.000 -0.000 -3.042) 3.042 7.190 ( 0.000 0.000 -5.127) 5.127 7.437 ( 0.000 0.000 -10.090) 10.090 7.659 ( -0.000 -0.000 -2.023) 2.023 8.970 ( 0.000 0.000 0.265) 0.265 9.122 ( -0.000 -0.000 5.441) 5.441 9.174 ( 0.000 0.000 2.307) 2.307 9.448 ( 0.000 0.000 -1.996) 1.996 12.480 ( -0.000 -0.000 1.503) 1.503 13.296 ( -0.000 -0.000 -16.719) 16.719 14.055 ( 0.000 0.000 20.522) 20.522 15.582 ( 0.000 0.000 -5.714) 5.714 15.956 ( 0.000 0.000 2.155) 2.155 16.628 ( 0.000 0.000 -10.664) 10.664 17.043 ( -0.000 -0.000 9.501) 9.501 17.502 ( -0.000 -0.000 -0.711) 0.711 24.000 ( -0.000 -0.000 0.177) 0.177 24.064 ( -0.000 -0.000 -1.167) 1.167 24.118 ( 0.000 0.000 1.516) 1.516 24.250 ( 0.000 0.000 -0.565) 0.565 27.029 ( 0.000 0.000 0.904) 0.904 27.162 ( 0.000 0.000 -0.635) 0.635 27.184 ( -0.000 -0.000 0.754) 0.754 27.323 ( 0.000 0.000 -0.842) 0.842 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 2.887 0.000 24.616) 24.785 0.806 ( 14.327 0.000 21.020) 25.438 0.996 ( 27.426 0.000 26.176) 37.912 2.303 ( 10.443 0.000 4.570) 11.400 3.046 ( 3.250 0.000 2.727) 4.243 3.658 ( -3.578 0.000 -24.429) 24.690 3.918 ( 2.470 0.000 -15.476) 15.672 4.608 ( 0.289 0.000 21.037) 21.039 5.201 ( -4.521 0.000 -18.456) 19.001 5.738 ( -10.541 0.000 12.158) 16.091 5.960 ( -1.399 0.000 4.461) 4.675 6.289 ( 8.809 0.000 15.430) 17.768 7.101 ( -0.256 0.000 -4.434) 4.442 7.196 ( 0.754 0.000 -4.871) 4.929 7.503 ( 1.777 0.000 -8.922) 9.097 8.049 ( 14.715 0.000 -25.013) 29.020 8.804 ( -13.494 0.000 2.649) 13.751 9.118 ( -1.491 0.000 -2.848) 3.214 9.229 ( 2.220 0.000 1.092) 2.474 9.487 ( -0.269 0.000 -1.258) 1.287 12.557 ( 7.961 0.000 0.690) 7.991 13.415 ( 4.784 0.000 -18.408) 19.020 14.296 ( 18.138 0.000 5.346) 18.909 15.616 ( 3.655 0.000 -6.162) 7.165 15.949 ( -0.753 0.000 2.399) 2.514 16.604 ( -2.456 0.000 -8.498) 8.846 16.990 ( -24.328 0.000 28.459) 37.440 17.029 ( -2.781 0.000 9.730) 10.119 23.958 ( 0.449 0.000 -2.925) 2.960 24.088 ( -0.096 0.000 -0.082) 0.126 24.250 ( 0.791 0.000 -0.759) 1.097 24.402 ( 11.888 0.000 -9.547) 15.247 26.941 ( -8.639 0.000 7.617) 11.518 27.031 ( 0.153 0.000 0.785) 0.800 27.161 ( -1.698 0.000 0.455) 1.758 27.457 ( 2.968 0.000 -4.726) 5.581 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 7.022 0.000 9.083) 11.481 1.119 ( 15.757 0.000 3.751) 16.198 1.612 ( 30.703 0.000 23.512) 38.672 2.529 ( 10.415 0.000 1.221) 10.486 3.109 ( 2.766 0.000 2.225) 3.550 3.520 ( -9.511 0.000 -25.102) 26.843 4.102 ( 15.800 0.000 -11.700) 19.660 4.601 ( -0.188 0.000 19.800) 19.801 5.028 ( -11.745 0.000 -4.646) 12.631 5.646 ( -0.366 0.000 -1.208) 1.263 5.953 ( 0.405 0.000 4.708) 4.726 6.474 ( 9.075 0.000 8.955) 12.750 7.091 ( -0.907 0.000 -6.289) 6.354 7.232 ( 3.112 0.000 -4.193) 5.222 7.522 ( -0.528 0.000 -4.331) 4.363 8.119 ( -5.630 0.000 -20.002) 20.779 8.553 ( -9.222 0.000 6.864) 11.496 9.014 ( -7.743 0.000 -3.982) 8.707 9.222 ( -4.029 0.000 0.239) 4.037 9.408 ( -5.555 0.000 1.565) 5.771 12.766 ( 11.700 0.000 -0.347) 11.705 13.450 ( -0.277 0.000 -10.854) 10.857 14.627 ( 14.489 0.000 2.326) 14.675 15.730 ( 6.738 0.000 -8.171) 10.591 15.929 ( -0.618 0.000 3.192) 3.251 16.546 ( -2.178 0.000 0.712) 2.291 16.708 ( -6.584 0.000 13.546) 15.062 16.983 ( -2.838 0.000 8.416) 8.881 23.985 ( 1.778 0.000 -3.227) 3.684 24.086 ( -0.094 0.000 0.201) 0.222 24.268 ( 1.029 0.000 -0.282) 1.067 24.513 ( 1.009 0.000 -4.576) 4.686 26.841 ( -2.484 0.000 3.328) 4.152 27.026 ( -1.103 0.000 -0.173) 1.117 27.127 ( -1.068 0.000 0.449) 1.158 27.459 ( -1.792 0.000 -1.444) 2.302 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 11.272 0.000 -4.638) 12.189 1.407 ( 11.950 0.000 -8.641) 14.746 2.118 ( 17.530 0.000 15.875) 23.650 2.698 ( 6.129 0.000 -4.817) 7.796 3.196 ( 6.515 0.000 3.203) 7.260 3.331 ( -6.800 0.000 -19.144) 20.316 4.344 ( 1.471 0.000 16.551) 16.617 4.654 ( -3.567 0.000 -0.556) 3.610 4.883 ( 12.139 0.000 -0.128) 12.139 5.669 ( 1.882 0.000 -6.865) 7.119 5.968 ( 1.110 0.000 4.790) 4.917 6.643 ( 7.618 0.000 1.621) 7.789 7.057 ( -2.693 0.000 -6.641) 7.167 7.309 ( 1.055 0.000 -4.964) 5.075 7.443 ( -5.860 0.000 -0.574) 5.889 7.935 ( -8.672 0.000 -3.282) 9.272 8.441 ( -3.425 0.000 0.107) 3.427 8.837 ( -9.528 0.000 -3.473) 10.141 9.094 ( -6.444 0.000 1.790) 6.688 9.305 ( -5.030 0.000 -0.241) 5.036 12.992 ( 10.286 0.000 -0.738) 10.312 13.425 ( -2.021 0.000 -6.219) 6.540 14.902 ( 13.408 0.000 4.223) 14.057 15.775 ( -3.562 0.000 -2.370) 4.278 16.013 ( 9.539 0.000 -2.989) 9.996 16.533 ( 0.421 0.000 -0.804) 0.907 16.616 ( -3.479 0.000 6.646) 7.502 16.913 ( -4.147 0.000 7.186) 8.297 24.022 ( 1.802 0.000 -2.014) 2.703 24.085 ( -0.001 0.000 0.498) 0.498 24.292 ( 1.434 0.000 -0.299) 1.465 24.493 ( -2.380 0.000 -1.725) 2.940 26.815 ( -0.391 0.000 -0.033) 0.392 26.978 ( -3.337 0.000 -1.952) 3.866 27.135 ( 1.717 0.000 1.329) 2.171 27.405 ( -3.367 0.000 0.554) 3.412 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 13.229 0.000 -11.163) 17.310 1.551 ( 1.247 0.000 -11.650) 11.716 2.339 ( 7.707 0.000 -8.574) 11.529 2.709 ( -6.370 0.000 -14.267) 15.624 3.287 ( 6.881 0.000 -3.192) 7.585 3.408 ( 8.211 0.000 9.268) 12.382 4.267 ( -5.299 0.000 26.268) 26.797 4.434 ( -11.690 0.000 9.826) 15.271 5.391 ( 26.424 0.000 -13.731) 29.778 5.705 ( 1.400 0.000 -8.917) 9.026 6.024 ( 6.653 0.000 5.777) 8.812 6.762 ( 0.800 0.000 -10.133) 10.164 6.936 ( -11.946 0.000 -1.319) 12.018 7.073 ( -11.546 0.000 0.452) 11.555 7.527 ( 8.568 0.000 2.784) 9.009 7.817 ( -4.690 0.000 6.658) 8.144 8.396 ( -0.312 0.000 -5.335) 5.344 8.636 ( -10.176 0.000 -3.283) 10.692 9.030 ( 0.353 0.000 0.474) 0.591 9.196 ( -5.684 0.000 -1.048) 5.780 13.170 ( 7.356 0.000 -1.170) 7.448 13.372 ( -3.248 0.000 -3.514) 4.785 15.173 ( 13.421 0.000 4.402) 14.125 15.644 ( -8.838 0.000 1.631) 8.987 16.224 ( 10.175 0.000 -6.151) 11.890 16.506 ( -4.019 0.000 -7.656) 8.647 16.603 ( 2.874 0.000 9.148) 9.588 16.815 ( -5.645 0.000 6.093) 8.306 24.054 ( 1.345 0.000 -0.500) 1.435 24.084 ( -0.195 0.000 0.681) 0.709 24.327 ( 2.029 0.000 -0.631) 2.125 24.435 ( -3.123 0.000 -0.989) 3.276 26.821 ( 0.960 0.000 -2.052) 2.265 26.909 ( -3.253 0.000 -2.908) 4.364 27.185 ( 3.058 0.000 1.827) 3.562 27.331 ( -3.871 0.000 1.627) 4.199 ======================= Grid point 126 (27/84) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -9.955 0.000 -11.852) 15.478 1.452 ( 9.955 0.000 -11.852) 15.478 2.519 ( -10.323 0.000 -20.034) 22.537 2.519 ( 10.323 0.000 -20.034) 22.537 3.447 ( -5.338 0.000 7.904) 9.537 3.447 ( 5.338 0.000 7.904) 9.537 4.252 ( -5.124 0.000 21.050) 21.665 4.252 ( 5.124 0.000 21.050) 21.665 5.696 ( -4.188 0.000 -12.390) 13.079 5.696 ( 4.188 0.000 -12.390) 13.079 6.371 ( -26.246 0.000 -2.115) 26.331 6.371 ( 26.246 0.000 -2.115) 26.331 6.938 ( -5.291 0.000 0.129) 5.293 6.938 ( 5.291 0.000 0.129) 5.293 7.696 ( -7.575 0.000 5.821) 9.553 7.696 ( 7.575 0.000 5.821) 9.553 8.459 ( -6.587 0.000 -4.885) 8.201 8.459 ( 6.587 0.000 -4.885) 8.201 9.088 ( -4.709 0.000 -0.775) 4.773 9.088 ( 4.709 0.000 -0.775) 4.773 13.291 ( -4.889 0.000 -1.985) 5.277 13.291 ( 4.889 0.000 -1.985) 5.277 15.431 ( -12.019 0.000 3.451) 12.504 15.431 ( 12.019 0.000 3.451) 12.504 16.397 ( -6.867 0.000 -6.718) 9.606 16.397 ( 6.867 0.000 -6.718) 9.606 16.695 ( -5.806 0.000 6.284) 8.556 16.695 ( 5.806 0.000 6.284) 8.556 24.075 ( -0.723 0.000 0.465) 0.860 24.075 ( 0.723 0.000 0.465) 0.860 24.375 ( -2.749 0.000 -0.871) 2.884 24.375 ( 2.749 0.000 -0.871) 2.884 26.853 ( -2.225 0.000 -2.978) 3.718 26.853 ( 2.225 0.000 -2.978) 3.718 27.254 ( -3.723 0.000 1.986) 4.220 27.254 ( 3.723 0.000 1.986) 4.220 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.10 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 11.421 11.421 14.682) 21.827 0.987 ( 12.917 12.917 21.608) 28.295 1.078 ( 14.766 14.766 21.544) 30.003 2.391 ( 9.098 9.098 4.942) 13.783 3.080 ( 3.554 3.554 2.545) 5.633 3.631 ( -3.197 -3.197 -24.028) 24.450 3.896 ( -0.139 -0.139 -15.827) 15.828 4.587 ( -2.202 -2.202 21.676) 21.899 5.193 ( -1.465 -1.465 -16.519) 16.648 5.612 ( -7.728 -7.728 12.450) 16.567 6.017 ( 3.655 3.655 1.615) 5.415 6.343 ( 5.043 5.043 12.782) 14.637 7.083 ( -1.681 -1.681 -6.240) 6.678 7.198 ( 0.303 0.303 -3.583) 3.608 7.480 ( 0.117 0.117 -7.129) 7.130 8.162 ( 4.797 4.797 -16.909) 18.219 8.747 ( -8.314 -8.314 -5.459) 12.964 9.020 ( -4.395 -4.395 1.136) 6.318 9.262 ( 0.276 0.276 0.111) 0.406 9.481 ( -2.442 -2.442 -0.392) 3.475 12.646 ( 8.460 8.460 0.021) 11.965 13.510 ( 5.828 5.828 -18.369) 20.133 14.390 ( 8.623 8.623 4.949) 13.160 15.641 ( 2.742 2.742 -6.144) 7.266 15.943 ( -0.570 -0.570 2.533) 2.658 16.562 ( -3.680 -3.680 -2.791) 5.905 16.847 ( -8.361 -8.361 22.882) 25.756 17.017 ( -1.193 -1.193 8.894) 9.053 23.964 ( 0.743 0.743 -3.470) 3.626 24.079 ( -0.230 -0.230 1.121) 1.168 24.274 ( 0.971 0.971 -1.393) 1.956 24.470 ( 4.225 4.225 -7.925) 9.925 26.885 ( -3.343 -3.343 6.133) 7.744 27.041 ( 0.497 0.497 0.576) 0.909 27.161 ( -0.823 -0.823 -0.031) 1.164 27.447 ( -0.937 -0.937 -3.129) 3.398 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 6.568 21.669 7.973) 24.005 1.214 ( 13.673 9.429 3.887) 17.057 1.607 ( 29.332 -0.756 21.516) 36.385 2.591 ( 8.124 5.836 0.619) 10.022 3.168 ( 5.114 5.667 1.856) 7.856 3.501 ( -9.560 -0.043 -22.750) 24.677 4.027 ( 13.550 -6.555 -11.724) 19.079 4.528 ( -2.347 -6.761 19.515) 20.786 5.095 ( -8.384 5.908 -5.300) 11.545 5.550 ( 1.843 -6.975 4.433) 8.467 6.061 ( 0.433 8.260 -0.019) 8.271 6.476 ( 7.668 0.039 5.992) 9.731 7.040 ( -2.517 -4.550 -7.480) 9.110 7.220 ( 2.252 -0.982 -2.026) 3.184 7.505 ( 1.332 -0.105 -3.074) 3.352 8.141 ( -7.720 1.215 -8.137) 11.283 8.549 ( -7.639 -2.552 -4.833) 9.393 8.915 ( -7.014 -7.096 -1.376) 10.072 9.226 ( -4.370 -0.993 0.401) 4.499 9.376 ( -6.662 -3.580 1.401) 7.692 12.862 ( 12.050 9.053 -0.639) 15.085 13.574 ( 0.670 10.627 -12.547) 16.457 14.603 ( 11.852 -1.705 5.262) 13.079 15.728 ( 4.903 0.077 -7.556) 9.008 15.932 ( 0.263 0.275 3.235) 3.257 16.504 ( -1.276 -2.395 1.969) 3.353 16.738 ( -3.419 1.870 9.660) 10.417 16.982 ( -2.335 -0.228 8.222) 8.550 23.988 ( 1.490 0.332 -3.118) 3.471 24.082 ( 0.399 -0.026 1.358) 1.415 24.287 ( 0.528 1.294 -1.149) 1.809 24.511 ( -0.127 -0.381 -3.759) 3.780 26.838 ( -1.362 -0.149 2.918) 3.224 27.043 ( -0.778 1.235 -0.530) 1.552 27.131 ( -1.357 0.270 0.021) 1.384 27.419 ( -1.887 -3.444 -0.923) 4.034 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 8.587 17.786 -2.668) 19.930 1.492 ( 12.638 8.878 -8.966) 17.858 2.116 ( 18.965 -1.331 19.889) 27.514 2.680 ( 1.949 -1.192 -11.201) 11.432 3.256 ( -5.647 3.269 -2.780) 7.093 3.348 ( 4.816 5.546 -9.800) 12.247 4.210 ( -0.511 -9.675 16.959) 19.532 4.669 ( 16.358 -4.688 -5.256) 17.810 4.917 ( -4.871 7.200 3.045) 9.211 5.642 ( 6.516 -2.668 -0.115) 7.042 6.035 ( -2.866 5.893 -0.855) 6.609 6.630 ( 7.002 -1.893 -3.414) 8.017 6.975 ( -4.273 -5.703 -3.292) 7.850 7.293 ( 4.342 -2.588 -1.099) 5.173 7.489 ( -4.006 4.153 -0.675) 5.810 7.907 ( -11.850 -1.493 0.985) 11.984 8.468 ( -2.165 0.636 -5.706) 6.136 8.755 ( -8.067 -6.674 -2.245) 10.708 9.089 ( -7.664 -1.364 1.329) 7.897 9.255 ( -5.627 -4.963 -0.167) 7.505 13.096 ( 10.733 9.887 -0.944) 14.623 13.556 ( -2.047 12.298 -7.194) 14.393 14.855 ( 13.153 -4.282 5.431) 14.860 15.743 ( -4.033 -2.916 -2.892) 5.756 16.029 ( 9.431 1.558 -1.858) 9.738 16.504 ( 0.744 -0.919 -1.550) 1.949 16.681 ( -2.369 4.501 6.173) 7.999 16.921 ( -3.742 0.699 7.216) 8.159 24.020 ( 1.646 -0.107 -1.769) 2.419 24.091 ( 0.354 0.563 1.049) 1.242 24.300 ( 0.881 0.588 -0.759) 1.303 24.481 ( -2.479 -1.149 -1.624) 3.179 26.825 ( -0.024 0.968 0.187) 0.987 26.996 ( -3.388 1.680 -2.356) 4.455 27.134 ( 1.540 -0.064 1.136) 1.915 27.372 ( -2.808 -3.063 0.636) 4.204 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 10.857 12.562 -10.993) 19.913 1.662 ( 2.610 10.329 -13.337) 17.070 2.351 ( 7.351 0.052 0.082) 7.351 2.688 ( -3.821 0.196 -15.567) 16.030 3.172 ( 3.329 -6.612 -0.184) 7.405 3.469 ( 0.847 1.178 5.595) 5.780 4.191 ( 2.999 -1.279 23.680) 23.904 4.610 ( -11.859 12.303 9.853) 19.726 5.273 ( 25.188 -9.455 -14.665) 30.641 5.779 ( 3.597 4.894 -6.283) 8.739 5.992 ( 3.223 -2.926 3.607) 5.653 6.668 ( -8.716 -8.253 -10.263) 15.793 6.908 ( 1.633 1.929 5.003) 5.605 7.229 ( -11.158 8.502 -4.512) 14.736 7.485 ( 6.557 -2.704 4.404) 8.349 7.749 ( -5.151 -5.227 7.303) 10.353 8.432 ( -0.770 2.284 -6.743) 7.161 8.603 ( -7.394 -3.315 -3.297) 8.748 8.989 ( -1.273 -4.051 0.376) 4.263 9.138 ( -5.904 -5.702 -1.022) 8.271 13.283 ( 7.780 10.794 -1.353) 13.374 13.500 ( -3.539 12.178 -3.967) 13.288 15.126 ( 13.558 -4.352 4.587) 14.960 15.605 ( -9.138 -3.623 0.963) 9.877 16.241 ( 10.450 1.581 -5.324) 11.834 16.504 ( -1.711 0.495 -6.595) 6.832 16.657 ( 0.776 4.499 7.699) 8.950 16.830 ( -5.299 1.422 6.462) 8.477 24.052 ( 1.520 -0.072 -0.348) 1.561 24.092 ( -0.290 0.704 0.849) 1.141 24.325 ( 1.649 -0.202 -0.749) 1.822 24.424 ( -3.008 -1.080 -1.019) 3.354 26.836 ( 1.108 1.450 -1.742) 2.523 26.927 ( -3.287 1.681 -2.996) 4.754 27.180 ( 2.789 -0.481 1.622) 3.262 27.309 ( -3.320 -2.041 1.530) 4.186 ======================= Grid point 137 (32/84) ======================= q-point: (-0.50 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -8.746 10.090 -13.631) 19.081 1.586 ( 8.746 10.090 -13.631) 19.081 2.524 ( -9.973 2.064 -14.519) 17.735 2.524 ( 9.973 2.064 -14.519) 17.735 3.349 ( -10.447 -8.491 8.579) 15.963 3.349 ( 10.447 -8.491 8.579) 15.963 4.361 ( -11.990 9.893 17.864) 23.681 4.361 ( 11.990 9.893 17.864) 23.681 5.659 ( -12.801 -4.009 -14.961) 20.094 5.659 ( 12.801 -4.009 -14.961) 20.094 6.304 ( -22.295 -4.819 3.277) 23.044 6.304 ( 22.295 -4.819 3.277) 23.044 7.029 ( -8.282 7.155 -2.407) 11.207 7.029 ( 8.282 7.155 -2.407) 11.207 7.633 ( -6.962 -5.222 6.610) 10.928 7.633 ( 6.962 -5.222 6.610) 10.928 8.471 ( -4.830 0.651 -5.253) 7.166 8.471 ( 4.830 0.651 -5.253) 7.166 9.029 ( -4.424 -5.739 -0.824) 7.293 9.029 ( 4.424 -5.739 -0.824) 7.293 13.412 ( -5.253 11.578 -2.223) 12.907 13.412 ( 5.253 11.578 -2.223) 12.907 15.388 ( -12.224 -4.046 3.091) 13.242 15.388 ( 12.224 -4.046 3.091) 13.242 16.418 ( -6.736 1.882 -6.815) 9.765 16.418 ( 6.736 1.882 -6.815) 9.765 16.721 ( -4.966 2.480 6.855) 8.821 16.721 ( 4.966 2.480 6.855) 8.821 24.079 ( -1.049 0.341 0.536) 1.226 24.079 ( 1.049 0.341 0.536) 1.226 24.367 ( -2.523 -0.752 -0.889) 2.778 24.367 ( 2.523 -0.752 -0.889) 2.778 26.870 ( -2.272 1.637 -2.804) 3.963 26.870 ( 2.272 1.637 -2.804) 3.963 27.242 ( -3.312 -1.132 1.808) 3.940 27.242 ( 3.312 -1.132 1.808) 3.940 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 12.616 12.616 4.105) 18.308 1.486 ( 10.045 10.045 14.570) 20.349 1.675 ( 16.882 16.882 5.984) 24.613 2.666 ( -1.208 -1.208 -6.036) 6.273 3.307 ( 7.709 7.709 -0.772) 10.929 3.586 ( 4.742 4.742 -8.731) 11.009 3.923 ( 0.952 0.952 -12.233) 12.306 4.379 ( -5.751 -5.751 15.931) 17.887 5.201 ( 1.907 1.907 -3.141) 4.140 5.452 ( -0.287 -0.287 7.783) 7.794 6.200 ( 3.214 3.214 -4.180) 6.175 6.484 ( 1.911 1.911 -2.335) 3.572 6.945 ( -4.088 -4.088 -4.450) 7.296 7.207 ( -0.034 -0.034 1.997) 1.998 7.530 ( 1.930 1.930 0.695) 2.816 8.124 ( -4.653 -4.653 3.450) 7.430 8.432 ( -6.215 -6.215 -15.165) 17.528 8.780 ( -6.913 -6.913 -0.572) 9.793 9.166 ( -5.030 -5.030 0.899) 7.170 9.260 ( -7.402 -7.402 1.012) 10.517 13.095 ( 13.161 13.161 -1.037) 18.641 13.785 ( 8.238 8.238 -13.722) 18.001 14.606 ( 3.305 3.305 9.673) 10.743 15.729 ( -0.774 -0.774 -7.162) 7.245 15.955 ( 3.070 3.070 3.466) 5.556 16.487 ( 0.631 0.631 -0.690) 1.128 16.764 ( 0.593 0.593 6.892) 6.943 16.970 ( -0.996 -0.996 7.811) 7.937 23.999 ( 0.834 0.834 -2.292) 2.577 24.090 ( 0.740 0.740 1.972) 2.233 24.304 ( 0.411 0.411 -1.542) 1.648 24.492 ( -1.604 -1.604 -2.331) 3.253 26.839 ( 0.305 0.305 1.860) 1.910 27.060 ( 0.174 0.174 -1.603) 1.621 27.129 ( -0.419 -0.419 -0.170) 0.616 27.348 ( -3.151 -3.151 0.081) 4.456 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.30 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.875 11.209 3.594) 11.804 1.749 ( 13.643 10.452 0.335) 17.190 2.105 ( 17.490 6.022 7.240) 19.864 2.590 ( -1.630 -8.563 -16.453) 18.619 3.362 ( -7.246 3.488 4.908) 9.421 3.570 ( -1.232 17.631 -7.375) 19.151 4.067 ( 7.313 -1.846 13.804) 15.730 4.493 ( 19.969 -10.173 -7.630) 23.674 5.130 ( -7.009 12.269 5.129) 15.032 5.573 ( 10.646 -3.853 5.585) 12.624 6.133 ( -8.914 0.944 -10.098) 13.503 6.574 ( 4.863 -1.462 -9.243) 10.546 6.892 ( -0.799 -2.401 4.262) 4.956 7.224 ( 1.796 -3.574 5.330) 6.664 7.557 ( 0.207 1.821 3.855) 4.268 7.922 ( -13.340 3.360 1.005) 13.793 8.394 ( 1.495 -8.136 -11.377) 14.067 8.630 ( -7.382 -5.227 -1.795) 9.221 9.020 ( -8.796 -5.598 0.992) 10.473 9.114 ( -6.907 -8.682 -0.353) 11.100 13.356 ( 12.184 14.970 -1.292) 19.345 13.866 ( 0.238 16.924 -9.670) 19.494 14.757 ( 11.178 -4.577 8.444) 14.738 15.664 ( -5.710 -4.902 -3.887) 8.470 16.082 ( 9.098 4.003 0.286) 9.944 16.514 ( 1.657 1.653 -4.051) 4.679 16.763 ( -0.585 3.241 6.099) 6.932 16.936 ( -2.568 0.568 7.207) 7.671 24.022 ( 1.400 0.370 -1.120) 1.830 24.105 ( 0.542 0.746 1.695) 1.929 24.308 ( 0.160 0.116 -1.205) 1.221 24.448 ( -2.588 -2.023 -1.464) 3.597 26.851 ( 0.892 1.584 0.401) 1.862 27.033 ( -2.745 1.630 -3.092) 4.444 27.134 ( 1.114 0.017 0.814) 1.380 27.297 ( -2.080 -3.897 0.898) 4.508 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 5.494 3.709 -8.031) 10.413 1.869 ( -4.066 4.184 -13.807) 14.989 2.345 ( 12.659 1.221 11.648) 17.246 2.724 ( 9.257 2.836 -12.831) 16.075 3.140 ( -9.645 0.531 7.423) 12.182 3.452 ( -10.693 4.081 -4.442) 12.277 4.298 ( 15.246 11.299 18.943) 26.813 4.850 ( -2.481 8.262 1.242) 8.716 5.083 ( 16.539 -5.821 -8.440) 19.459 5.832 ( 6.070 -0.853 -3.629) 7.124 5.906 ( -4.303 -5.899 -2.963) 7.880 6.544 ( -9.596 -2.573 1.380) 10.030 6.960 ( 7.791 2.135 1.173) 8.163 7.257 ( -0.331 -4.745 2.062) 5.184 7.525 ( -2.345 4.650 3.683) 6.378 7.687 ( -8.517 1.728 3.143) 9.241 8.432 ( 1.367 -3.745 -8.974) 9.820 8.515 ( -3.653 -4.341 -2.957) 6.398 8.870 ( -4.673 -7.673 0.137) 8.985 8.976 ( -6.639 -10.044 -1.036) 12.084 13.571 ( 9.097 16.887 -1.690) 19.256 13.825 ( -3.798 19.025 -5.121) 20.065 15.016 ( 13.689 -6.188 4.979) 15.826 15.508 ( -9.650 -5.845 -0.675) 11.302 16.286 ( 10.360 3.071 -2.838) 11.172 16.532 ( -0.586 2.097 -6.337) 6.701 16.752 ( 0.064 4.361 6.628) 7.934 16.866 ( -4.206 1.950 6.787) 8.220 24.054 ( 1.717 0.265 -0.095) 1.740 24.106 ( -0.473 0.613 1.261) 1.480 24.317 ( 0.889 -0.559 -0.913) 1.391 24.394 ( -2.685 -1.790 -1.112) 3.413 26.876 ( 1.564 2.409 -1.124) 3.084 26.971 ( -3.112 2.523 -3.019) 5.017 27.167 ( 2.050 -0.728 1.135) 2.454 27.256 ( -2.123 -3.033 1.311) 3.927 ======================= Grid point 148 (36/84) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -9.636 -0.244 -15.271) 18.058 1.700 ( 9.636 -0.244 -15.271) 18.058 2.643 ( -14.383 6.163 5.737) 16.666 2.643 ( 14.383 6.163 5.737) 16.666 3.202 ( -12.401 -1.263 -2.686) 12.751 3.202 ( 12.401 -1.263 -2.686) 12.751 4.614 ( -15.121 14.797 14.431) 25.609 4.614 ( 15.121 14.797 14.431) 25.609 5.517 ( -20.565 -10.297 -19.047) 29.862 5.517 ( 20.565 -10.297 -19.047) 29.862 6.237 ( -18.893 -1.538 11.654) 22.252 6.237 ( 18.893 -1.538 11.654) 22.252 7.146 ( -9.253 2.946 -4.484) 10.696 7.146 ( 9.253 2.946 -4.484) 10.696 7.557 ( -5.042 -0.358 6.544) 8.269 7.557 ( 5.042 -0.358 6.544) 8.269 8.461 ( -2.138 -1.993 -5.923) 6.605 8.461 ( 2.138 -1.993 -5.923) 6.605 8.865 ( -3.678 -10.357 -0.839) 11.023 8.865 ( 3.678 -10.357 -0.839) 11.023 13.724 ( -6.220 18.385 -2.725) 19.599 13.724 ( 6.220 18.385 -2.725) 19.599 15.283 ( -12.539 -6.093 2.070) 14.093 15.283 ( 12.539 -6.093 2.070) 14.093 16.463 ( -6.498 2.587 -5.520) 8.910 16.463 ( 6.498 2.587 -5.520) 8.910 16.785 ( -3.261 3.443 6.791) 8.283 16.785 ( 3.261 3.443 6.791) 8.283 24.087 ( -1.421 0.408 0.701) 1.637 24.087 ( 1.421 0.408 0.701) 1.637 24.346 ( -1.970 -1.262 -0.932) 2.518 24.346 ( 1.970 -1.262 -0.932) 2.518 26.915 ( -2.368 2.724 -2.327) 4.295 26.915 ( 2.368 2.724 -2.327) 4.295 27.211 ( -2.287 -1.794 1.358) 3.208 27.211 ( 2.287 -1.794 1.358) 3.208 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.30 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.158 -0.158 4.862) 4.868 1.826 ( 4.531 4.531 15.801) 17.051 2.244 ( -5.708 -5.708 -11.829) 14.321 2.590 ( 18.308 18.308 -17.682) 31.354 3.240 ( -13.262 -13.262 19.026) 26.716 3.996 ( 10.529 10.529 -8.231) 17.014 4.137 ( 11.547 11.547 -7.502) 17.971 4.400 ( 7.415 7.415 3.711) 11.124 5.367 ( 6.726 6.726 9.677) 13.570 5.512 ( 2.156 2.156 6.136) 6.851 6.002 ( -12.693 -12.693 -18.452) 25.743 6.621 ( 3.002 3.002 -2.341) 4.848 6.875 ( 1.555 1.555 5.602) 6.018 7.162 ( -2.124 -2.124 9.281) 9.756 7.573 ( 0.324 0.324 6.065) 6.083 7.996 ( 0.321 0.321 -1.353) 1.428 8.214 ( -5.739 -5.739 -10.959) 13.637 8.529 ( -4.943 -4.943 -4.375) 8.247 8.868 ( -9.089 -9.089 0.792) 12.878 8.929 ( -9.135 -9.135 -1.123) 12.967 13.660 ( 14.555 14.555 -1.520) 20.640 14.158 ( 9.789 9.789 -11.844) 18.219 14.721 ( 2.748 2.748 10.971) 11.639 15.544 ( -7.146 -7.146 -3.809) 10.800 16.199 ( 7.635 7.635 0.959) 10.841 16.555 ( 2.065 2.065 -5.400) 6.139 16.806 ( 1.177 1.177 5.719) 5.956 16.934 ( -0.973 -0.973 6.783) 6.922 24.036 ( 1.071 1.071 -0.441) 1.577 24.117 ( 0.323 0.323 1.837) 1.893 24.305 ( -0.275 -0.275 -1.118) 1.184 24.403 ( -2.428 -2.428 -1.367) 3.696 26.887 ( 1.972 1.972 0.136) 2.792 27.048 ( -0.400 -0.400 -3.562) 3.607 27.137 ( 0.431 0.431 0.796) 1.002 27.231 ( -2.495 -2.495 1.191) 3.724 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.40 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.334 0.279 -1.325) 1.395 1.819 ( -8.231 -3.890 -3.805) 9.867 2.243 ( 10.473 -11.401 12.895) 20.148 2.886 ( -13.207 -6.752 15.407) 21.387 3.061 ( 17.552 13.286 -12.550) 25.339 3.816 ( -15.503 25.725 -17.465) 34.745 4.579 ( 21.019 12.012 9.992) 26.190 4.746 ( 22.609 -8.190 -10.643) 26.296 5.259 ( -10.811 16.459 10.506) 22.320 5.661 ( -15.551 -14.108 -21.377) 29.963 5.814 ( 16.209 -4.804 14.113) 22.023 6.533 ( -11.889 -1.498 13.507) 18.056 7.005 ( 9.887 3.919 -3.500) 11.197 7.166 ( 2.153 -2.400 4.040) 5.168 7.576 ( 0.123 1.837 5.375) 5.682 7.831 ( -12.248 9.619 -3.280) 15.915 8.268 ( 6.776 -11.227 -6.838) 14.789 8.445 ( -3.136 -3.431 -5.661) 7.324 8.693 ( -7.170 -9.468 -0.185) 11.878 8.753 ( -8.149 -11.553 -1.109) 14.181 13.922 ( 11.224 17.152 -1.838) 20.581 14.217 ( -2.593 18.886 -6.832) 20.250 14.891 ( 12.391 -5.914 5.576) 14.819 15.374 ( -9.833 -7.501 -2.278) 12.575 16.372 ( 8.931 5.517 -0.132) 10.498 16.581 ( -0.103 2.574 -4.960) 5.590 16.818 ( 0.361 2.071 5.308) 5.710 16.894 ( -2.817 0.493 6.090) 6.728 24.063 ( 1.543 0.674 0.187) 1.694 24.115 ( -0.585 0.172 1.506) 1.625 24.303 ( 0.238 -0.760 -0.921) 1.218 24.355 ( -2.201 -1.981 -1.208) 3.198 26.929 ( 2.171 2.822 -0.621) 3.614 27.020 ( -2.100 2.156 -2.800) 4.111 27.152 ( 0.965 -0.770 0.717) 1.428 27.196 ( -1.242 -2.812 1.040) 3.245 ======================= Grid point 159 (39/84) ======================= q-point: (-0.50 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -6.881 -2.968 -7.397) 10.530 1.643 ( 6.881 -2.968 -7.397) 10.530 2.543 ( -17.251 -13.949 22.315) 31.466 2.543 ( 17.251 -13.949 22.315) 31.466 3.463 ( -19.226 23.124 -19.404) 35.789 3.463 ( 19.226 23.124 -19.404) 35.789 4.938 ( -13.978 16.151 11.130) 24.086 4.938 ( 13.978 16.151 11.130) 24.086 5.263 ( -20.504 -13.513 -17.051) 29.896 5.263 ( 20.504 -13.513 -17.051) 29.896 6.205 ( -19.324 -3.219 17.398) 26.201 6.205 ( 19.324 -3.219 17.398) 26.201 7.169 ( -4.173 1.927 -3.647) 5.867 7.169 ( 4.173 1.927 -3.647) 5.867 7.624 ( -6.499 5.153 2.476) 8.656 7.624 ( 6.499 5.153 2.476) 8.656 8.387 ( -3.980 -5.389 -6.515) 9.345 8.387 ( 3.980 -5.389 -6.515) 9.345 8.633 ( -2.274 -11.839 -0.525) 12.067 8.633 ( 2.274 -11.839 -0.525) 12.067 14.110 ( -7.505 19.104 -3.041) 20.750 14.110 ( 7.505 19.104 -3.041) 20.750 15.149 ( -12.430 -7.221 0.558) 14.386 15.149 ( 12.430 -7.221 0.558) 14.386 16.526 ( -5.593 3.757 -2.553) 7.205 16.526 ( 5.593 3.757 -2.553) 7.205 16.840 ( -2.072 1.641 5.336) 5.954 16.840 ( 2.072 1.641 5.336) 5.954 24.094 ( -1.393 0.324 0.864) 1.671 24.094 ( 1.393 0.324 0.864) 1.671 24.319 ( -1.330 -1.379 -0.973) 2.149 24.319 ( 1.330 -1.379 -0.973) 2.149 26.974 ( -2.296 3.036 -1.660) 4.153 26.974 ( 2.296 3.036 -1.660) 4.153 27.173 ( -1.090 -1.977 0.799) 2.395 27.173 ( 1.090 -1.977 0.799) 2.395 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.458 0.458 -0.940) 1.141 1.794 ( -2.670 -2.670 12.570) 13.125 2.047 ( -2.324 -2.324 9.551) 10.100 2.563 ( -18.221 -18.221 23.593) 34.938 3.510 ( 23.666 23.666 -22.033) 40.069 4.271 ( 4.157 4.157 -19.546) 20.411 4.461 ( 4.286 4.286 -21.930) 22.752 4.993 ( 18.407 18.407 19.220) 32.358 5.299 ( -18.416 -18.416 -25.178) 36.225 5.614 ( 1.673 1.673 15.725) 15.902 5.696 ( 6.406 6.406 19.535) 21.534 6.390 ( -12.746 -12.746 20.693) 27.443 7.155 ( 9.724 9.724 -6.327) 15.137 7.204 ( 5.842 5.842 -0.389) 8.271 7.603 ( 0.730 0.730 4.225) 4.349 7.931 ( -8.563 -8.563 -6.423) 13.707 8.099 ( 3.575 3.575 -2.963) 5.860 8.373 ( -3.611 -3.611 -6.463) 8.236 8.511 ( -8.039 -8.039 -1.403) 11.455 8.540 ( -8.800 -8.800 -0.333) 12.450 14.235 ( 13.701 13.701 -1.796) 19.459 14.514 ( 7.201 7.201 -8.158) 13.049 14.820 ( 1.798 1.798 5.553) 6.107 15.204 ( -9.522 -9.522 -2.842) 13.763 16.499 ( 6.619 6.619 1.377) 9.461 16.626 ( 1.417 1.417 -2.169) 2.953 16.837 ( 0.131 0.131 3.711) 3.715 16.880 ( -1.710 -1.710 4.671) 5.260 24.080 ( 0.968 0.968 0.522) 1.465 24.113 ( -0.390 -0.390 1.379) 1.485 24.291 ( -0.324 -0.324 -0.896) 1.006 24.318 ( -1.607 -1.607 -1.169) 2.556 26.986 ( 2.684 2.684 -0.435) 3.821 27.049 ( 0.478 0.478 -2.264) 2.363 27.136 ( -0.727 -0.727 0.906) 1.370 27.151 ( -1.462 -1.462 0.273) 2.086 ======================= Grid point 170 (41/84) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -7.530 4.213 5.465) 10.214 1.649 ( 7.531 4.213 5.465) 10.214 2.218 ( -15.017 -16.510 19.728) 29.788 2.218 ( 15.017 -16.510 19.728) 29.788 3.960 ( -20.816 24.550 -21.920) 38.942 3.960 ( 20.816 24.550 -21.920) 38.942 4.874 ( -22.508 -17.994 -23.639) 37.272 4.874 ( 22.508 -17.994 -23.639) 37.272 5.359 ( -16.539 18.201 19.060) 31.114 5.359 ( 16.539 18.201 19.060) 31.114 6.062 ( -18.852 -11.080 20.913) 30.257 6.062 ( 18.852 -11.080 20.913) 30.257 7.292 ( -1.768 10.261 -4.249) 11.245 7.292 ( 1.768 10.261 -4.249) 11.245 7.682 ( -10.065 -1.365 -1.046) 10.211 7.682 ( 10.065 -1.365 -1.046) 10.211 8.260 ( -8.303 -5.786 -4.734) 11.173 8.260 ( 8.303 -5.786 -4.734) 11.173 8.432 ( -1.437 -7.414 -1.251) 7.655 8.432 ( 1.437 -7.414 -1.251) 7.655 14.463 ( -8.607 15.507 -2.708) 17.941 14.463 ( 8.607 15.507 -2.708) 17.941 14.991 ( -11.347 -8.504 -1.221) 14.232 14.991 ( 11.347 -8.504 -1.221) 14.232 16.610 ( -3.516 4.149 0.840) 5.503 16.610 ( 3.516 4.149 0.840) 5.503 16.845 ( -1.174 -0.943 3.155) 3.496 16.845 ( 1.174 -0.943 3.155) 3.496 24.099 ( -0.872 0.212 0.962) 1.316 24.099 ( 0.872 0.212 0.962) 1.316 24.294 ( -0.689 -0.953 -1.001) 1.544 24.294 ( 0.689 -0.953 -1.001) 1.544 27.033 ( -1.861 2.711 -0.923) 3.416 27.033 ( 1.861 2.711 -0.923) 3.416 27.133 ( -0.457 -1.998 0.202) 2.059 27.133 ( 0.457 -1.998 0.202) 2.059 ======================= Grid point 186 (42/84) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.000 -0.000 16.140) 16.140 1.754 ( 0.000 0.000 16.140) 16.140 1.985 ( 0.000 0.000 13.410) 13.410 1.985 ( 0.000 0.000 13.410) 13.410 4.355 ( -0.000 -0.000 -21.510) 21.510 4.355 ( -0.000 -0.000 -21.510) 21.510 4.543 ( -0.000 -0.000 -25.307) 25.307 4.543 ( 0.000 0.000 -25.307) 25.307 5.652 ( -0.000 -0.000 19.235) 19.235 5.652 ( 0.000 0.000 19.235) 19.235 5.845 ( -0.000 -0.000 22.941) 22.941 5.845 ( 0.000 0.000 22.941) 22.941 7.528 ( -0.000 -0.000 -5.318) 5.318 7.528 ( 0.000 0.000 -5.318) 5.318 7.540 ( -0.000 -0.000 -2.522) 2.522 7.540 ( 0.000 0.000 -2.522) 2.522 8.207 ( -0.000 -0.000 -1.446) 1.446 8.207 ( 0.000 0.000 -1.446) 1.446 8.351 ( -0.000 -0.000 -2.958) 2.958 8.351 ( 0.000 0.000 -2.958) 2.958 14.676 ( -0.000 -0.000 -1.313) 1.313 14.676 ( 0.000 0.000 -1.313) 1.313 14.850 ( -0.000 -0.000 -3.159) 3.159 14.850 ( 0.000 0.000 -3.159) 3.159 16.662 ( -0.000 -0.000 3.172) 3.172 16.662 ( 0.000 0.000 3.172) 3.172 16.826 ( -0.000 -0.000 1.281) 1.281 16.826 ( 0.000 0.000 1.281) 1.281 24.102 ( 0.000 0.000 0.994) 0.994 24.102 ( 0.000 0.000 0.994) 0.994 24.284 ( 0.000 0.000 -1.012) 1.012 24.284 ( 0.000 0.000 -1.012) 1.012 27.073 ( -0.000 -0.000 -0.172) 0.172 27.073 ( 0.000 0.000 -0.172) 0.172 27.100 ( -0.000 -0.000 -0.483) 0.483 27.100 ( 0.000 0.000 -0.483) 0.483 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 0.000 26.802) 26.802 1.243 ( 0.000 0.000 28.603) 28.603 1.333 ( 0.000 0.000 30.679) 30.679 2.234 ( -0.000 -0.000 -3.476) 3.476 3.197 ( 0.000 0.000 16.248) 16.248 3.239 ( 0.000 0.000 -20.955) 20.955 3.525 ( 0.000 0.000 -22.674) 22.674 4.679 ( 0.000 0.000 -22.876) 22.876 5.104 ( 0.000 0.000 18.688) 18.688 5.926 ( 0.000 0.000 -3.555) 3.555 6.366 ( 0.000 0.000 14.814) 14.814 6.478 ( 0.000 0.000 17.638) 17.638 7.015 ( -0.000 -0.000 -5.774) 5.774 7.072 ( -0.000 -0.000 -5.693) 5.693 7.234 ( 0.000 0.000 -9.754) 9.754 7.523 ( 0.000 0.000 -11.296) 11.296 9.030 ( 0.000 0.000 5.326) 5.326 9.217 ( 0.000 0.000 3.865) 3.865 9.227 ( 0.000 0.000 2.725) 2.725 9.388 ( -0.000 -0.000 -4.059) 4.059 12.528 ( -0.000 -0.000 3.422) 3.422 12.998 ( 0.000 0.000 -13.165) 13.165 14.461 ( 0.000 0.000 20.032) 20.032 15.420 ( -0.000 -0.000 -10.521) 10.521 16.016 ( 0.000 0.000 3.891) 3.891 16.424 ( 0.000 0.000 -9.663) 9.663 17.214 ( 0.000 0.000 7.602) 7.602 17.479 ( -0.000 -0.000 -1.758) 1.758 24.005 ( 0.000 0.000 0.355) 0.355 24.043 ( 0.000 0.000 -0.951) 0.951 24.149 ( 0.000 0.000 1.584) 1.584 24.234 ( 0.000 0.000 -1.035) 1.035 27.053 ( 0.000 0.000 1.537) 1.537 27.145 ( -0.000 -0.000 -1.048) 1.048 27.204 ( 0.000 0.000 1.216) 1.216 27.300 ( 0.000 0.000 -1.479) 1.479 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -4.458 0.000 25.470) 25.857 1.297 ( 3.846 0.000 26.125) 26.406 1.555 ( 22.661 0.000 28.313) 36.265 2.318 ( 7.721 0.000 -4.870) 9.129 3.106 ( -6.546 0.000 -11.487) 13.221 3.305 ( 2.348 0.000 3.851) 4.511 3.526 ( 3.920 0.000 -21.673) 22.024 4.716 ( 2.903 0.000 -21.965) 22.156 5.089 ( -1.417 0.000 19.503) 19.554 5.893 ( -4.187 0.000 -0.151) 4.190 6.140 ( -10.882 0.000 15.182) 18.679 6.577 ( 2.508 0.000 11.931) 12.192 6.987 ( -1.550 0.000 -5.890) 6.090 7.090 ( 2.345 0.000 -4.638) 5.197 7.294 ( 4.497 0.000 -10.842) 11.738 7.639 ( 7.190 0.000 -17.192) 18.635 8.900 ( -9.824 0.000 6.392) 11.720 9.124 ( -6.531 0.000 1.038) 6.613 9.272 ( 1.639 0.000 2.725) 3.180 9.443 ( 1.564 0.000 -2.899) 3.294 12.597 ( 6.895 0.000 3.360) 7.670 13.084 ( 6.828 0.000 -14.141) 15.703 14.557 ( 8.882 0.000 16.711) 18.925 15.451 ( 3.138 0.000 -10.454) 10.915 16.013 ( -0.344 0.000 4.025) 4.039 16.416 ( -0.735 0.000 -9.296) 9.325 17.192 ( -2.160 0.000 7.175) 7.493 17.309 ( -13.621 0.000 6.789) 15.219 23.940 ( -1.396 0.000 1.007) 1.721 24.076 ( 0.279 0.000 -1.186) 1.218 24.236 ( 2.049 0.000 -0.498) 2.108 24.290 ( 8.036 0.000 -3.248) 8.668 27.033 ( -6.545 0.000 2.407) 6.973 27.052 ( -1.351 0.000 1.175) 1.790 27.180 ( -1.749 0.000 1.549) 2.336 27.369 ( 3.480 0.000 -4.168) 5.430 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -6.138 0.000 19.273) 20.227 1.340 ( 0.534 0.000 16.742) 16.750 2.088 ( 22.588 0.000 20.685) 30.628 2.473 ( 8.850 0.000 -3.960) 9.695 2.933 ( -9.943 0.000 -24.738) 26.661 3.342 ( 3.965 0.000 10.106) 10.856 3.796 ( 22.097 0.000 -15.292) 26.872 4.751 ( -0.226 0.000 -17.944) 17.946 5.055 ( -1.837 0.000 21.616) 21.694 5.750 ( -7.951 0.000 7.770) 11.117 6.034 ( -1.416 0.000 4.102) 4.340 6.573 ( -2.014 0.000 -2.167) 2.959 6.970 ( -0.582 0.000 -4.044) 4.085 7.179 ( 6.279 0.000 0.608) 6.309 7.361 ( 1.334 0.000 -11.644) 11.720 7.738 ( 3.537 0.000 -15.470) 15.869 8.699 ( -9.797 0.000 7.602) 12.400 8.970 ( -8.875 0.000 -1.298) 8.969 9.254 ( -3.748 0.000 2.370) 4.434 9.401 ( -4.998 0.000 -1.778) 5.304 12.783 ( 10.667 0.000 2.322) 10.917 13.210 ( 4.963 0.000 -11.888) 12.882 14.781 ( 12.519 0.000 11.724) 17.151 15.546 ( 6.076 0.000 -10.468) 12.103 16.004 ( -0.354 0.000 4.361) 4.376 16.400 ( -0.744 0.000 -8.669) 8.701 17.047 ( -11.145 0.000 12.895) 17.044 17.129 ( -4.028 0.000 6.066) 7.281 23.951 ( 1.895 0.000 0.233) 1.910 24.079 ( 0.211 0.000 -0.897) 0.922 24.267 ( 1.368 0.000 0.286) 1.397 24.416 ( 3.529 0.000 -4.888) 6.029 26.906 ( -5.308 0.000 2.906) 6.051 27.015 ( -3.200 0.000 -0.952) 3.339 27.156 ( -0.063 0.000 2.595) 2.596 27.407 ( 0.368 0.000 -3.781) 3.799 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -1.525 0.000 8.463) 8.599 1.347 ( 0.660 0.000 3.405) 3.469 2.165 ( -7.976 0.000 -12.136) 14.522 2.558 ( -11.654 0.000 -17.078) 20.675 3.038 ( 25.175 0.000 8.172) 26.468 3.473 ( 8.225 0.000 14.607) 16.764 4.334 ( 28.239 0.000 -11.182) 30.372 4.708 ( -2.712 0.000 -7.600) 8.069 5.012 ( -2.330 0.000 20.293) 20.426 5.628 ( -4.066 0.000 3.517) 5.376 6.022 ( -0.303 0.000 -0.299) 0.426 6.522 ( -3.093 0.000 -14.819) 15.138 6.950 ( -1.284 0.000 -2.650) 2.944 7.259 ( -2.069 0.000 -1.716) 2.688 7.407 ( 7.313 0.000 -0.270) 7.318 7.821 ( 4.909 0.000 -6.978) 8.531 8.497 ( -10.564 0.000 4.980) 11.679 8.773 ( -10.543 0.000 -3.075) 10.982 9.136 ( -6.674 0.000 2.327) 7.068 9.285 ( -6.008 0.000 -1.790) 6.269 12.992 ( 9.451 0.000 0.985) 9.502 13.278 ( 1.872 0.000 -7.797) 8.018 15.039 ( 12.899 0.000 9.156) 15.818 15.660 ( 3.751 0.000 -8.467) 9.260 16.021 ( 3.005 0.000 3.016) 4.258 16.385 ( -0.877 0.000 -8.220) 8.267 16.868 ( -6.722 0.000 11.716) 13.508 17.033 ( -5.525 0.000 4.553) 7.159 24.001 ( 2.811 0.000 0.202) 2.818 24.087 ( 0.465 0.000 -0.364) 0.591 24.292 ( 1.157 0.000 0.400) 1.224 24.439 ( -0.777 0.000 -3.538) 3.622 26.822 ( -2.993 0.000 0.869) 3.117 26.932 ( -4.535 0.000 -2.388) 5.126 27.178 ( 1.956 0.000 2.885) 3.486 27.392 ( -1.640 0.000 -2.057) 2.631 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 6.758 0.000 -3.451) 7.588 1.349 ( -2.119 0.000 -6.413) 6.753 1.997 ( -5.387 0.000 -22.693) 23.324 2.273 ( -14.327 0.000 -25.963) 29.653 3.487 ( 15.998 0.000 17.502) 23.712 3.643 ( 7.348 0.000 13.186) 15.095 4.606 ( 1.402 0.000 5.976) 6.138 4.797 ( 1.331 0.000 24.089) 24.126 5.093 ( 17.569 0.000 -13.482) 22.146 5.562 ( -3.490 0.000 -3.349) 4.837 6.035 ( 2.707 0.000 -5.309) 5.959 6.411 ( -9.040 0.000 -22.411) 24.166 6.946 ( 1.846 0.000 3.172) 3.670 7.158 ( -6.331 0.000 4.965) 8.046 7.607 ( 11.074 0.000 4.986) 12.145 7.908 ( 2.002 0.000 1.313) 2.394 8.302 ( -6.577 0.000 -2.394) 6.999 8.547 ( -11.800 0.000 -5.455) 13.000 9.045 ( -1.617 0.000 1.092) 1.951 9.165 ( -5.707 0.000 -2.043) 6.061 13.151 ( 6.348 0.000 -0.401) 6.361 13.288 ( -0.745 0.000 -4.431) 4.493 15.291 ( 12.027 0.000 7.153) 13.993 15.653 ( -4.301 0.000 -1.441) 4.536 16.137 ( 7.535 0.000 -2.117) 7.826 16.356 ( -2.351 0.000 -7.114) 7.493 16.780 ( -1.774 0.000 8.001) 8.195 16.913 ( -6.168 0.000 3.532) 7.108 24.054 ( 2.303 0.000 0.592) 2.378 24.094 ( 0.165 0.000 0.321) 0.361 24.317 ( 1.417 0.000 -0.210) 1.432 24.403 ( -2.442 0.000 -2.178) 3.272 26.785 ( -0.697 0.000 -1.203) 1.390 26.848 ( -3.594 0.000 -2.880) 4.606 27.227 ( 2.836 0.000 2.299) 3.651 27.347 ( -2.713 0.000 -0.294) 2.729 ======================= Grid point 247 (48/84) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -10.051 0.000 -9.084) 13.548 1.216 ( 10.051 0.000 -9.084) 13.548 2.032 ( -8.372 0.000 -26.713) 27.995 2.032 ( 8.372 0.000 -26.713) 27.995 3.684 ( -4.133 0.000 13.832) 14.436 3.684 ( 4.133 0.000 13.832) 14.436 4.696 ( -6.971 0.000 21.802) 22.889 4.696 ( 6.971 0.000 21.802) 22.889 5.433 ( -11.242 0.000 -12.324) 16.681 5.433 ( 11.242 0.000 -12.324) 16.681 6.180 ( -11.581 0.000 -15.686) 19.498 6.180 ( 11.581 0.000 -15.686) 19.498 7.030 ( -5.919 0.000 7.527) 9.576 7.030 ( 5.919 0.000 7.527) 9.576 7.823 ( -9.420 0.000 6.382) 11.378 7.823 ( 9.420 0.000 6.382) 11.378 8.330 ( -8.320 0.000 -7.519) 11.214 8.330 ( 8.320 0.000 -7.519) 11.214 9.068 ( -3.489 0.000 -1.060) 3.646 9.068 ( 3.489 0.000 -1.060) 3.646 13.248 ( -3.345 0.000 -2.076) 3.937 13.248 ( 3.345 0.000 -2.076) 3.937 15.510 ( -9.394 0.000 3.912) 10.176 15.510 ( 9.394 0.000 3.912) 10.176 16.277 ( -5.684 0.000 -5.043) 7.598 16.277 ( 5.684 0.000 -5.043) 7.598 16.804 ( -3.935 0.000 4.438) 5.931 16.804 ( 3.935 0.000 4.438) 5.931 24.087 ( -0.953 0.000 0.749) 1.212 24.087 ( 0.953 0.000 0.749) 1.212 24.353 ( -2.243 0.000 -1.157) 2.524 24.353 ( 2.243 0.000 -1.157) 2.524 26.795 ( -1.610 0.000 -2.505) 2.978 26.795 ( 1.610 0.000 -2.505) 2.978 27.288 ( -3.075 0.000 1.196) 3.299 27.288 ( 3.075 0.000 1.196) 3.299 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.10 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 1.616 1.616 22.552) 22.668 1.450 ( 9.691 9.691 24.114) 27.736 1.600 ( 10.939 10.939 28.076) 32.056 2.394 ( 6.821 6.821 -6.259) 11.499 3.051 ( -4.599 -4.599 -16.769) 17.986 3.368 ( 4.405 4.405 9.397) 11.274 3.494 ( 0.074 0.074 -22.827) 22.828 4.765 ( 4.033 4.033 -21.540) 22.283 5.049 ( -3.626 -3.626 20.545) 21.175 5.826 ( -6.130 -6.130 4.847) 9.932 6.116 ( -1.015 -1.015 9.838) 9.942 6.554 ( -2.613 -2.613 5.924) 6.982 6.960 ( -1.244 -1.244 -3.471) 3.891 7.114 ( 2.417 2.417 -3.591) 4.957 7.333 ( 3.719 3.719 -7.658) 9.291 7.728 ( 5.670 5.670 -21.831) 23.257 8.802 ( -8.506 -8.506 6.903) 13.870 9.049 ( -5.833 -5.833 0.887) 8.297 9.289 ( 0.105 0.105 2.213) 2.218 9.448 ( -0.959 -0.959 -2.524) 2.865 12.675 ( 7.509 7.509 3.030) 11.043 13.169 ( 7.048 7.048 -14.723) 17.779 14.621 ( 6.138 6.138 15.231) 17.531 15.475 ( 2.486 2.486 -10.374) 10.954 16.010 ( -0.229 -0.229 4.133) 4.145 16.405 ( -0.862 -0.862 -8.798) 8.882 17.175 ( -1.703 -1.703 6.890) 7.299 17.204 ( -8.623 -8.623 10.396) 16.025 23.932 ( 0.022 0.022 0.514) 0.515 24.093 ( 0.742 0.742 -0.305) 1.092 24.238 ( 0.789 0.789 -1.483) 1.856 24.356 ( 4.711 4.711 -3.953) 7.747 26.981 ( -4.009 -4.009 3.452) 6.638 27.052 ( -0.421 -0.421 0.389) 0.712 27.172 ( -1.079 -1.079 1.318) 2.017 27.374 ( 0.403 0.403 -4.086) 4.126 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -1.286 11.572 13.478) 17.810 1.464 ( -2.797 14.616 19.040) 24.166 2.088 ( 27.638 -2.299 25.123) 37.420 2.465 ( -2.368 -0.411 -12.650) 12.876 2.963 ( -3.813 4.726 -22.604) 23.406 3.402 ( 3.679 6.357 8.704) 11.389 3.726 ( 21.068 -6.117 -12.649) 25.323 4.825 ( 0.300 5.962 -16.554) 17.598 4.968 ( -3.424 -7.251 20.179) 21.713 5.708 ( -4.162 -3.648 7.876) 9.626 6.098 ( -1.810 5.426 3.438) 6.673 6.484 ( -3.375 -7.951 -6.118) 10.585 6.956 ( 0.366 -0.662 0.097) 0.763 7.196 ( 5.812 1.708 1.044) 6.147 7.408 ( 2.675 4.360 -7.236) 8.862 7.799 ( 1.749 4.626 -19.809) 20.417 8.615 ( -9.248 -8.056 7.650) 14.455 8.904 ( -8.586 -5.447 -0.598) 10.185 9.249 ( -4.439 -1.379 1.693) 4.947 9.372 ( -6.187 -3.259 -1.500) 7.152 12.873 ( 11.185 8.453 1.998) 14.161 13.308 ( 5.848 8.811 -12.746) 16.562 14.789 ( 10.110 1.008 12.306) 15.958 15.550 ( 4.682 0.427 -10.293) 11.316 16.007 ( 0.191 0.424 4.344) 4.369 16.389 ( -0.642 -0.805 -7.999) 8.065 17.029 ( -7.858 -1.590 12.626) 14.956 17.125 ( -3.298 -0.481 5.937) 6.809 23.953 ( 1.953 0.465 0.098) 2.010 24.100 ( 0.190 1.612 -0.045) 1.623 24.262 ( 1.369 -0.226 -0.715) 1.561 24.428 ( 1.878 0.826 -4.312) 4.776 26.899 ( -3.804 -0.627 2.887) 4.816 27.022 ( -2.921 0.406 -1.451) 3.286 27.152 ( -0.142 -0.345 2.214) 2.245 27.378 ( -0.187 -2.463 -3.223) 4.060 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.372 20.463 5.868) 21.290 1.418 ( -0.718 7.109 4.186) 8.281 2.233 ( -10.521 1.684 -16.190) 19.382 2.514 ( -0.038 -0.191 -4.056) 4.060 3.010 ( 14.297 -1.234 -0.233) 14.352 3.553 ( 9.505 7.244 14.436) 18.740 4.243 ( 27.338 -7.656 -10.005) 30.101 4.769 ( -3.283 -0.123 1.996) 3.844 4.930 ( -1.197 -0.980 8.278) 8.421 5.681 ( 0.865 2.357 4.643) 5.278 6.018 ( -5.518 -0.020 -2.552) 6.080 6.449 ( -0.360 -5.181 -12.115) 13.181 6.961 ( 0.185 0.716 0.677) 1.003 7.311 ( 2.206 3.144 1.780) 4.233 7.433 ( 2.560 3.899 -3.512) 5.839 7.836 ( 2.454 1.200 -7.538) 8.018 8.437 ( -8.622 -6.288 3.323) 11.177 8.714 ( -9.921 -5.058 -2.307) 11.372 9.116 ( -7.695 -2.377 1.498) 8.192 9.237 ( -6.684 -4.754 -1.600) 8.358 13.091 ( 9.970 9.478 0.769) 13.778 13.390 ( 2.356 10.583 -8.596) 13.836 15.011 ( 11.679 -2.508 9.775) 15.436 15.630 ( 2.000 -2.908 -8.095) 8.831 16.042 ( 3.962 2.083 2.718) 5.237 16.380 ( -0.346 -0.094 -7.537) 7.546 16.897 ( -5.290 2.368 10.813) 12.268 17.043 ( -4.842 0.878 4.721) 6.819 24.002 ( 2.712 0.245 0.298) 2.739 24.105 ( 0.248 1.551 0.060) 1.571 24.288 ( 1.148 -0.394 -0.140) 1.222 24.432 ( -1.220 -0.730 -3.194) 3.496 26.835 ( -2.418 1.161 0.876) 2.822 26.944 ( -4.292 1.117 -2.612) 5.147 27.172 ( 1.816 -0.568 2.545) 3.178 27.362 ( -1.369 -2.717 -1.759) 3.514 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 2.613 16.819 -1.144) 17.059 1.421 ( -1.024 6.653 -8.590) 10.913 2.050 ( -4.392 2.498 -23.369) 23.909 2.343 ( -12.222 10.506 -20.999) 26.471 3.365 ( 16.363 -9.744 17.868) 26.114 3.697 ( 2.573 2.503 14.062) 14.512 4.611 ( 6.665 0.511 12.602) 14.265 4.802 ( 1.027 -2.093 8.067) 8.397 4.995 ( 15.313 -3.734 -8.697) 18.002 5.639 ( -8.295 3.259 -3.907) 9.731 5.993 ( 6.406 -2.211 -5.954) 9.021 6.413 ( -5.034 0.831 -14.516) 15.387 6.979 ( 2.272 2.386 3.228) 4.613 7.222 ( -7.738 5.792 2.385) 9.956 7.582 ( 9.690 -1.871 5.471) 11.284 7.874 ( -0.342 -3.181 3.852) 5.007 8.291 ( -4.088 -1.568 -5.536) 7.058 8.514 ( -10.026 -3.157 -5.520) 11.873 8.999 ( -2.838 -4.489 0.769) 5.367 9.108 ( -6.033 -5.644 -1.990) 8.498 13.260 ( 6.764 10.441 -0.581) 12.454 13.406 ( -0.702 11.243 -4.916) 12.291 15.246 ( 11.429 -4.224 7.101) 14.103 15.601 ( -4.722 -4.888 -1.946) 7.069 16.166 ( 7.519 2.869 -1.766) 8.239 16.365 ( -1.503 1.185 -6.664) 6.934 16.823 ( -1.736 3.685 7.704) 8.715 16.935 ( -5.564 2.058 3.946) 7.125 24.055 ( 2.406 0.162 0.732) 2.520 24.107 ( -0.172 1.095 0.469) 1.203 24.311 ( 1.310 -0.538 -0.427) 1.479 24.392 ( -2.432 -1.031 -2.089) 3.368 26.805 ( -0.546 1.861 -1.098) 2.229 26.865 ( -3.377 1.633 -2.873) 4.725 27.218 ( 2.629 -0.920 2.057) 3.463 27.325 ( -2.318 -2.097 -0.232) 3.134 ======================= Grid point 258 (53/84) ======================= q-point: (-0.50 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -6.386 9.059 -8.935) 14.237 1.333 ( 6.386 9.059 -8.935) 14.237 2.112 ( -9.192 9.128 -24.270) 27.511 2.112 ( 9.192 9.128 -24.270) 27.511 3.624 ( -9.045 -6.046 16.609) 19.855 3.624 ( 9.045 -6.046 16.609) 19.855 4.727 ( -5.766 3.272 15.907) 17.233 4.727 ( 5.766 3.272 15.907) 17.233 5.370 ( -17.226 -5.752 -11.554) 21.525 5.370 ( 17.226 -5.752 -11.554) 21.525 6.220 ( -12.980 3.912 -11.137) 17.545 6.220 ( 12.980 3.912 -11.137) 17.545 7.069 ( -6.606 3.410 5.901) 9.492 7.069 ( 6.606 3.410 5.901) 9.492 7.775 ( -8.614 -4.106 7.275) 12.000 7.775 ( 8.614 -4.106 7.275) 12.000 8.330 ( -7.126 -0.397 -8.448) 11.059 8.330 ( 7.126 -0.397 -8.448) 11.059 9.009 ( -3.278 -5.822 -1.111) 6.773 9.009 ( 3.278 -5.822 -1.111) 6.773 13.363 ( -3.573 11.090 -2.338) 11.883 13.363 ( 3.573 11.090 -2.338) 11.883 15.457 ( -9.191 -4.997 3.330) 10.978 15.457 ( 9.191 -4.997 3.330) 10.978 16.301 ( -5.167 2.409 -4.726) 7.405 16.301 ( 5.167 2.409 -4.726) 7.405 16.839 ( -3.323 3.133 4.833) 6.650 16.839 ( 3.323 3.133 4.833) 6.650 24.093 ( -1.293 0.511 0.850) 1.630 24.093 ( 1.293 0.511 0.850) 1.630 24.345 ( -2.080 -0.821 -1.211) 2.543 24.345 ( 2.080 -0.821 -1.211) 2.543 26.815 ( -1.522 1.940 -2.389) 3.433 26.815 ( 1.522 1.940 -2.389) 3.433 27.273 ( -2.760 -1.424 1.088) 3.290 27.273 ( 2.760 -1.424 1.088) 3.290 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 7.292 7.292 1.274) 10.391 1.859 ( 8.586 8.586 19.439) 22.920 2.023 ( 8.748 8.748 25.010) 27.903 2.377 ( -8.713 -8.713 -19.236) 22.844 3.180 ( 11.842 11.842 -15.574) 22.870 3.561 ( 4.088 4.088 -20.843) 21.630 3.662 ( 9.089 9.089 16.343) 20.792 4.763 ( -8.888 -8.888 18.956) 22.745 4.998 ( 7.218 7.218 -14.140) 17.440 5.636 ( -2.468 -2.468 6.364) 7.258 6.177 ( -2.145 -2.145 1.447) 3.361 6.334 ( -2.219 -2.219 -8.811) 9.353 6.954 ( 0.354 0.354 3.716) 3.750 7.254 ( 4.155 4.155 3.470) 6.824 7.510 ( 4.942 4.942 -2.969) 7.594 7.872 ( 1.863 1.863 -22.918) 23.069 8.414 ( -10.635 -10.635 8.946) 17.499 8.770 ( -7.914 -7.914 -1.045) 11.241 9.180 ( -5.506 -5.506 0.759) 7.823 9.260 ( -7.593 -7.593 -1.003) 10.785 13.093 ( 12.549 12.549 1.230) 17.789 13.508 ( 9.693 9.693 -12.913) 18.832 14.835 ( 3.983 3.983 12.776) 13.963 15.561 ( 0.443 0.443 -9.707) 9.728 16.029 ( 2.126 2.126 4.092) 5.078 16.380 ( 0.149 0.149 -7.158) 7.161 16.990 ( -2.235 -2.235 11.310) 11.743 17.106 ( -1.509 -1.509 5.546) 5.942 23.974 ( 1.596 1.596 0.223) 2.269 24.127 ( 0.894 0.894 0.894) 1.549 24.265 ( 0.514 0.514 -1.495) 1.662 24.434 ( -0.472 -0.472 -3.386) 3.451 26.882 ( -0.973 -0.973 2.259) 2.645 27.016 ( -1.278 -1.278 -2.468) 3.059 27.147 ( -0.020 -0.020 1.861) 1.861 27.329 ( -2.063 -2.063 -2.122) 3.607 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.30 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 3.436 8.080 -5.836) 10.543 1.742 ( -6.915 24.665 11.469) 28.066 2.131 ( -7.919 -6.427 -18.153) 20.822 2.508 ( 20.831 -7.011 19.190) 29.178 3.172 ( -7.844 19.932 -17.993) 27.974 3.699 ( 6.066 4.613 10.342) 12.847 4.062 ( 25.805 -9.862 -7.243) 28.559 4.644 ( -0.962 -4.841 18.498) 19.145 5.098 ( 1.661 12.353 -9.438) 15.635 5.645 ( 3.251 -5.630 -1.490) 6.669 6.008 ( -9.411 -2.016 0.317) 9.630 6.409 ( 5.303 2.462 -6.033) 8.401 6.968 ( 1.186 -0.024 3.910) 4.086 7.352 ( 4.707 1.817 7.027) 8.650 7.570 ( 0.205 8.112 -3.768) 8.947 7.860 ( -2.812 1.225 -9.966) 10.427 8.246 ( -4.814 -12.164 1.401) 13.157 8.595 ( -9.054 -6.713 -2.483) 11.541 9.028 ( -9.072 -6.392 0.171) 11.099 9.097 ( -7.943 -8.878 -1.331) 11.987 13.342 ( 11.560 14.543 0.298) 18.581 13.659 ( 4.981 14.855 -10.112) 18.648 14.956 ( 7.894 -2.438 10.893) 13.671 15.550 ( -1.980 -4.809 -7.395) 9.041 16.108 ( 5.838 4.606 2.351) 7.799 16.394 ( 1.052 1.611 -6.638) 6.911 16.941 ( -2.507 1.618 9.255) 9.724 17.059 ( -3.204 0.501 4.889) 5.867 24.014 ( 2.297 0.980 0.655) 2.582 24.137 ( 0.087 1.359 0.850) 1.605 24.279 ( 0.790 -0.385 -1.099) 1.407 24.408 ( -1.942 -1.624 -2.526) 3.576 26.863 ( -0.820 1.483 0.797) 1.872 26.970 ( -3.021 1.167 -2.995) 4.411 27.159 ( 1.279 -0.536 1.784) 2.259 27.297 ( -1.257 -3.370 -1.076) 3.755 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -3.822 5.151 -0.585) 6.441 1.621 ( -7.746 13.201 -3.894) 15.793 2.147 ( 10.234 11.487 -21.934) 26.791 2.689 ( -6.828 18.214 -9.263) 21.545 3.156 ( 10.772 -7.885 11.066) 17.340 3.673 ( -8.004 -5.822 18.831) 21.274 4.550 ( 19.399 -10.578 -10.451) 24.442 4.760 ( 10.949 5.936 10.420) 16.238 5.076 ( -1.530 8.055 -1.825) 8.400 5.581 ( -12.707 -6.707 -6.867) 15.925 6.026 ( 12.974 4.254 3.213) 14.026 6.470 ( -0.723 5.234 -6.589) 8.446 7.011 ( 3.541 0.457 3.820) 5.229 7.337 ( -8.592 3.650 3.922) 10.125 7.578 ( 4.052 2.791 2.715) 5.620 7.796 ( -3.468 -3.926 6.774) 8.563 8.222 ( 1.677 -5.530 -10.512) 11.996 8.428 ( -7.288 -5.186 -5.945) 10.740 8.869 ( -5.374 -8.300 0.002) 9.888 8.947 ( -6.817 -10.016 -1.867) 12.259 13.541 ( 8.054 16.557 -0.933) 18.435 13.707 ( -0.069 17.638 -6.049) 18.646 15.138 ( 9.692 -6.203 6.777) 13.355 15.473 ( -5.728 -7.503 -3.059) 9.923 16.249 ( 7.445 5.326 -0.637) 9.176 16.410 ( 0.036 3.279 -5.535) 6.433 16.899 ( -1.276 3.271 7.046) 7.873 16.981 ( -4.288 2.071 4.493) 6.548 24.062 ( 2.397 0.575 1.044) 2.677 24.131 ( -0.731 1.096 0.879) 1.584 24.296 ( 0.980 -0.897 -0.942) 1.629 24.363 ( -2.319 -1.755 -1.892) 3.470 26.854 ( 0.055 2.906 -0.820) 3.020 26.910 ( -2.677 2.703 -2.775) 4.709 27.194 ( 2.001 -1.376 1.454) 2.831 27.270 ( -1.531 -3.096 -0.081) 3.454 ======================= Grid point 269 (57/84) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -3.699 6.298 -3.994) 8.324 1.488 ( 3.699 6.298 -3.994) 8.324 2.427 ( -15.456 21.197 -21.370) 33.836 2.427 ( 15.456 21.197 -21.370) 33.836 3.438 ( -14.196 -12.249 20.948) 28.114 3.438 ( 14.196 -12.249 20.948) 28.114 4.809 ( -7.586 2.594 -3.344) 8.687 4.809 ( 7.586 2.594 -3.344) 8.687 5.254 ( -17.522 -2.903 -0.074) 17.761 5.254 ( 17.522 -2.903 -0.074) 17.761 6.329 ( -13.260 6.573 -3.050) 15.111 6.329 ( 13.260 6.573 -3.050) 15.111 7.133 ( -8.880 1.891 3.822) 9.851 7.133 ( 8.880 1.891 3.822) 9.851 7.697 ( -6.300 -2.660 7.373) 10.056 7.697 ( 6.300 -2.660 7.373) 10.056 8.298 ( -5.553 -3.024 -10.061) 11.883 8.298 ( 5.553 -3.024 -10.061) 11.883 8.844 ( -2.678 -10.257 -1.133) 10.661 8.844 ( 2.678 -10.257 -1.133) 10.661 13.664 ( -4.154 17.836 -2.893) 18.541 13.664 ( 4.154 17.836 -2.893) 18.541 15.326 ( -8.643 -7.693 1.875) 11.722 15.326 ( 8.643 -7.693 1.875) 11.722 16.373 ( -4.174 4.691 -3.393) 7.137 16.373 ( 4.174 4.691 -3.393) 7.137 16.908 ( -2.372 3.112 5.183) 6.494 16.908 ( 2.372 3.112 5.183) 6.494 24.105 ( -1.767 0.655 1.111) 2.188 24.105 ( 1.767 0.655 1.111) 2.188 24.322 ( -1.668 -1.366 -1.356) 2.546 24.322 ( 1.668 -1.366 -1.356) 2.546 26.868 ( -1.385 3.271 -2.052) 4.102 26.868 ( 1.385 3.271 -2.052) 4.102 27.235 ( -1.982 -2.250 0.812) 3.107 27.235 ( 1.982 -2.250 0.812) 3.107 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.30 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -3.609 -3.609 -7.141) 8.777 2.131 ( 6.444 6.444 -17.062) 19.343 2.203 ( 7.504 7.504 14.250) 17.768 2.330 ( 5.227 5.227 18.073) 19.526 3.596 ( 3.782 3.782 -2.889) 6.079 3.660 ( -0.663 -0.663 -10.835) 10.876 3.903 ( 0.912 0.912 -4.562) 4.741 4.717 ( 11.840 11.840 20.180) 26.222 5.283 ( -0.640 -0.640 -20.506) 20.526 5.560 ( 3.159 3.159 0.156) 4.470 5.951 ( -1.965 -1.965 11.557) 11.887 6.518 ( 6.773 6.773 -5.508) 11.049 6.969 ( 0.450 0.450 4.912) 4.953 7.388 ( 0.977 0.977 11.198) 11.283 7.695 ( 2.939 2.939 3.975) 5.751 7.890 ( -1.138 -1.138 -18.080) 18.151 7.999 ( -7.459 -7.459 1.519) 10.657 8.449 ( -7.465 -7.465 -4.504) 11.477 8.865 ( -9.650 -9.650 -0.758) 13.668 8.903 ( -9.621 -9.621 -1.434) 13.681 13.638 ( 14.154 14.154 -0.245) 20.018 13.932 ( 11.064 11.064 -10.284) 18.724 14.937 ( 1.073 1.073 10.397) 10.507 15.442 ( -5.968 -5.968 -6.300) 10.532 16.227 ( 7.127 7.127 1.859) 10.250 16.441 ( 2.840 2.840 -5.511) 6.819 16.954 ( -0.292 -0.292 7.654) 7.666 17.052 ( -1.432 -1.432 4.674) 5.094 24.041 ( 1.631 1.631 1.069) 2.543 24.154 ( 0.259 0.259 1.305) 1.356 24.274 ( -0.065 -0.065 -1.523) 1.526 24.369 ( -2.208 -2.208 -2.001) 3.709 26.892 ( 1.321 1.321 0.331) 1.897 26.981 ( -0.170 -0.170 -2.994) 3.003 27.155 ( 0.163 0.163 1.115) 1.139 27.240 ( -2.157 -2.157 -0.380) 3.074 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.40 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.534 0.960 -1.865) 2.165 1.904 ( -15.466 15.148 13.727) 25.634 2.491 ( 18.681 16.968 -16.525) 30.166 2.697 ( 18.586 -10.321 14.766) 25.884 3.336 ( -16.160 13.598 -6.196) 22.010 3.492 ( -15.039 -4.215 9.360) 18.209 4.273 ( 23.097 -15.766 -22.586) 35.947 4.983 ( 2.722 8.617 1.120) 9.106 5.125 ( -0.536 -1.151 -5.318) 5.468 5.609 ( -5.623 13.372 10.444) 17.875 6.085 ( 17.022 0.659 11.047) 20.303 6.613 ( 0.460 8.002 -3.677) 8.819 7.003 ( 3.591 -0.546 3.574) 5.096 7.332 ( -7.949 -3.489 11.567) 14.462 7.675 ( -2.931 3.622 0.327) 4.671 7.757 ( -4.330 1.430 0.118) 4.562 8.077 ( 7.316 -7.932 -11.100) 15.481 8.314 ( -5.534 -5.766 -7.831) 11.189 8.679 ( -7.443 -10.253 -0.814) 12.696 8.726 ( -7.821 -11.287 -1.628) 13.829 13.888 ( 10.294 17.095 -1.149) 19.988 14.071 ( 2.472 17.474 -7.154) 19.043 15.010 ( 6.039 -6.190 5.953) 10.499 15.310 ( -7.160 -8.558 -4.035) 11.866 16.378 ( 7.273 7.384 0.762) 10.393 16.494 ( 1.879 4.914 -3.575) 6.361 16.939 ( -0.797 0.551 6.008) 6.086 17.003 ( -3.206 -0.238 4.383) 5.436 24.078 ( 2.007 0.961 1.332) 2.594 24.146 ( -0.951 0.399 1.391) 1.732 24.277 ( 0.415 -0.897 -1.475) 1.775 24.325 ( -1.997 -1.958 -1.722) 3.284 26.916 ( 1.162 3.135 -0.551) 3.388 26.966 ( -1.191 2.632 -2.416) 3.766 27.166 ( 0.883 -1.308 0.743) 1.744 27.208 ( -1.184 -2.908 0.096) 3.142 ======================= Grid point 280 (60/84) ======================= q-point: (-0.50 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -10.316 9.396 7.275) 15.737 1.634 ( 10.316 9.396 7.275) 15.737 2.847 ( -12.433 13.203 -9.602) 20.521 2.847 ( 12.433 13.203 -9.602) 20.521 3.190 ( -10.906 -5.991 10.363) 16.194 3.190 ( 10.906 -5.991 10.363) 16.194 4.700 ( -19.157 -12.999 -24.254) 33.529 4.700 ( 19.157 -12.999 -24.254) 33.530 5.390 ( -14.435 15.546 17.864) 27.734 5.390 ( 14.435 15.546 17.864) 27.734 6.457 ( -15.781 4.874 5.436) 17.388 6.457 ( 15.781 4.874 5.436) 17.388 7.133 ( -9.184 -0.758 2.094) 9.450 7.133 ( 9.184 -0.758 2.094) 9.450 7.684 ( -3.083 0.512 3.396) 4.615 7.684 ( 3.083 0.512 3.396) 4.615 8.211 ( -5.649 -5.118 -10.632) 13.082 8.211 ( 5.649 -5.118 -10.632) 13.082 8.617 ( -1.868 -11.640 -0.983) 11.830 8.617 ( 1.868 -11.640 -0.983) 11.830 14.042 ( -4.874 19.012 -3.258) 19.895 14.042 ( 4.874 19.012 -3.258) 19.895 15.156 ( -7.894 -9.094 0.086) 12.043 15.156 ( 7.894 -9.094 0.086) 12.043 16.488 ( -2.998 6.740 -1.146) 7.465 16.488 ( 2.998 6.740 -1.146) 7.465 16.945 ( -1.832 0.283 4.713) 5.064 16.945 ( 1.832 0.283 4.713) 5.064 24.118 ( -1.822 0.529 1.418) 2.368 24.118 ( 1.822 0.529 1.418) 2.368 24.293 ( -1.160 -1.475 -1.540) 2.427 24.293 ( 1.160 -1.475 -1.540) 2.427 26.940 ( -1.244 3.722 -1.538) 4.215 26.940 ( 1.244 3.722 -1.538) 4.215 27.186 ( -1.074 -2.490 0.452) 2.749 27.186 ( 1.074 -2.490 0.452) 2.749 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 9.294 9.294 8.640) 15.729 2.159 ( 0.082 0.082 21.870) 21.871 2.387 ( -0.697 -0.697 22.189) 22.211 2.908 ( 7.431 7.431 -11.064) 15.260 3.172 ( -3.392 -3.392 11.231) 12.212 3.807 ( 2.885 2.885 -25.582) 25.905 3.991 ( 1.531 1.531 -24.682) 24.777 4.764 ( -18.094 -18.094 -27.365) 37.465 5.419 ( 18.989 18.989 21.556) 34.436 5.945 ( 6.789 6.789 15.134) 17.923 6.075 ( 8.194 8.194 17.028) 20.597 6.698 ( -3.329 -3.329 6.585) 8.095 7.037 ( 5.510 5.510 -2.345) 8.137 7.255 ( -2.680 -2.680 7.079) 8.029 7.673 ( -2.609 -2.609 -0.386) 3.710 7.746 ( -6.059 -6.059 -9.239) 12.601 8.021 ( 4.466 4.466 -4.614) 7.822 8.216 ( -3.583 -3.583 -9.072) 10.392 8.481 ( -8.403 -8.403 -1.197) 11.944 8.520 ( -8.723 -8.723 -1.535) 12.432 14.200 ( 13.468 13.468 -1.325) 19.093 14.361 ( 9.815 9.815 -6.915) 15.508 14.911 ( -2.510 -2.510 3.772) 5.180 15.132 ( -9.084 -9.084 -4.137) 13.497 16.532 ( 7.285 7.285 1.712) 10.444 16.595 ( 4.522 4.522 -0.927) 6.462 16.925 ( -1.477 -1.477 4.553) 5.010 16.969 ( -2.884 -2.884 3.746) 5.538 24.100 ( 1.263 1.263 1.518) 2.343 24.145 ( -0.546 -0.546 1.709) 1.875 24.264 ( -0.341 -0.341 -1.754) 1.819 24.289 ( -1.531 -1.531 -1.657) 2.727 26.975 ( 2.596 2.596 -0.495) 3.705 27.008 ( 1.376 1.376 -1.765) 2.627 27.143 ( -0.872 -0.872 0.161) 1.244 27.158 ( -1.948 -1.948 0.184) 2.762 ======================= Grid point 291 (62/84) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -16.250 15.375 17.763) 28.565 1.885 ( 16.250 15.375 17.763) 28.565 2.668 ( -18.051 -18.702 23.636) 35.132 2.668 ( 18.051 -18.702 23.636) 35.132 3.477 ( -20.698 22.539 -24.649) 39.294 3.477 ( 20.698 22.539 -24.649) 39.294 4.365 ( -21.149 -19.155 -26.700) 39.078 4.365 ( 21.149 -19.155 -26.700) 39.078 5.768 ( -14.799 19.927 20.588) 32.248 5.768 ( 14.799 19.927 20.588) 32.248 6.454 ( -18.644 -6.195 16.278) 25.514 6.454 ( 18.644 -6.195 16.278) 25.514 7.186 ( -6.354 7.460 -4.978) 10.991 7.186 ( 6.354 7.460 -4.978) 10.991 7.639 ( -2.027 -6.812 -3.759) 8.040 7.639 ( 2.027 -6.812 -3.759) 8.040 8.142 ( -5.307 -0.263 -6.351) 8.280 8.142 ( 5.307 -0.263 -6.351) 8.280 8.402 ( -1.757 -9.311 -1.575) 9.605 8.402 ( 1.757 -9.311 -1.575) 9.605 14.402 ( -5.500 16.379 -2.965) 17.530 14.402 ( 5.500 16.379 -2.965) 17.530 14.960 ( -7.001 -10.505 -1.731) 12.743 14.960 ( 7.001 -10.505 -1.731) 12.743 16.634 ( -1.761 7.350 1.446) 7.695 16.634 ( 1.761 7.350 1.446) 7.695 16.915 ( -1.398 -3.213 3.356) 4.852 16.915 ( 1.398 -3.213 3.356) 4.852 24.126 ( -1.212 0.328 1.668) 2.088 24.126 ( 1.212 0.328 1.668) 2.088 24.267 ( -0.627 -1.021 -1.714) 2.091 24.267 ( 0.627 -1.021 -1.714) 2.091 27.013 ( -0.936 3.449 -0.927) 3.692 27.013 ( 0.936 3.449 -0.927) 3.692 27.135 ( -0.265 -2.590 0.024) 2.604 27.135 ( 0.265 -2.590 0.024) 2.604 ======================= Grid point 307 (63/84) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -0.000 -0.000 24.558) 24.558 2.172 ( 0.000 0.000 24.558) 24.558 2.344 ( -0.000 -0.000 21.688) 21.688 2.344 ( 0.000 0.000 21.688) 21.688 3.873 ( 0.000 0.000 -25.853) 25.853 3.873 ( 0.000 0.000 -25.853) 25.853 4.006 ( -0.000 -0.000 -27.704) 27.704 4.006 ( 0.000 0.000 -27.704) 27.704 6.063 ( -0.000 -0.000 21.000) 21.000 6.063 ( 0.000 0.000 21.000) 21.000 6.296 ( 0.000 0.000 20.900) 20.900 6.296 ( 0.000 0.000 20.900) 20.900 7.374 ( -0.000 -0.000 -9.659) 9.659 7.374 ( 0.000 0.000 -9.659) 9.659 7.456 ( -0.000 -0.000 -6.179) 6.179 7.456 ( 0.000 0.000 -6.179) 6.179 8.178 ( 0.000 0.000 -1.110) 1.110 8.178 ( 0.000 0.000 -1.110) 1.110 8.277 ( -0.000 -0.000 -4.094) 4.094 8.277 ( -0.000 -0.000 -4.094) 4.094 14.651 ( -0.000 -0.000 -0.917) 0.917 14.651 ( 0.000 0.000 -0.917) 0.917 14.772 ( -0.000 -0.000 -4.314) 4.314 14.772 ( 0.000 0.000 -4.314) 4.314 16.740 ( -0.000 -0.000 4.240) 4.240 16.740 ( 0.000 0.000 4.240) 4.240 16.852 ( -0.000 -0.000 0.991) 0.991 16.852 ( 0.000 0.000 0.991) 0.991 24.130 ( 0.000 0.000 1.779) 1.779 24.130 ( 0.000 0.000 1.779) 1.779 24.256 ( 0.000 0.000 -1.803) 1.803 24.256 ( 0.000 0.000 -1.803) 1.803 27.070 ( -0.000 -0.000 -0.140) 0.140 27.070 ( 0.000 0.000 -0.140) 0.140 27.088 ( -0.000 -0.000 -0.680) 0.680 27.088 ( 0.000 0.000 -0.680) 0.680 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.000 -0.000 21.576) 21.576 1.736 ( -0.000 -0.000 18.743) 18.743 1.817 ( 0.000 0.000 13.612) 13.612 2.047 ( 0.000 0.000 -14.479) 14.479 2.918 ( 0.000 0.000 -7.289) 7.289 3.076 ( 0.000 0.000 -19.868) 19.868 3.627 ( 0.000 0.000 25.420) 25.420 4.160 ( 0.000 0.000 -27.304) 27.304 5.492 ( 0.000 0.000 18.063) 18.063 5.786 ( 0.000 0.000 -10.984) 10.984 6.630 ( 0.000 0.000 11.691) 11.691 6.785 ( 0.000 0.000 3.734) 3.734 6.930 ( 0.000 0.000 6.192) 6.192 7.006 ( 0.000 0.000 -0.208) 0.208 7.070 ( 0.000 0.000 -6.240) 6.240 7.237 ( 0.000 0.000 -16.640) 16.640 9.157 ( -0.000 -0.000 6.908) 6.908 9.269 ( 0.000 0.000 1.253) 1.253 9.269 ( -0.000 -0.000 1.268) 1.268 9.288 ( 0.000 0.000 -5.964) 5.964 12.621 ( 0.000 0.000 6.046) 6.046 12.774 ( 0.000 0.000 -9.402) 9.402 14.842 ( -0.000 -0.000 17.983) 17.983 15.168 ( -0.000 -0.000 -14.685) 14.685 16.112 ( 0.000 0.000 5.830) 5.830 16.249 ( 0.000 0.000 -7.899) 7.899 17.343 ( -0.000 -0.000 5.386) 5.386 17.429 ( 0.000 0.000 -3.334) 3.334 24.014 ( 0.000 0.000 0.540) 0.540 24.026 ( 0.000 0.000 -0.739) 0.739 24.180 ( 0.000 0.000 1.540) 1.540 24.210 ( -0.000 -0.000 -1.362) 1.362 27.087 ( 0.000 0.000 1.734) 1.734 27.120 ( -0.000 -0.000 -1.509) 1.509 27.232 ( 0.000 0.000 1.633) 1.633 27.267 ( 0.000 0.000 -1.758) 1.758 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -6.103 0.000 20.221) 21.122 1.763 ( -1.048 0.000 16.398) 16.432 2.017 ( 19.428 0.000 12.618) 23.166 2.137 ( 10.681 0.000 -9.903) 14.565 2.806 ( -10.058 0.000 -6.430) 11.938 3.032 ( -1.172 0.000 -22.656) 22.687 3.703 ( 6.704 0.000 24.452) 25.354 4.218 ( 4.977 0.000 -26.318) 26.784 5.488 ( -0.242 0.000 18.545) 18.546 5.784 ( -0.142 0.000 -10.494) 10.495 6.445 ( -13.650 0.000 13.919) 19.495 6.655 ( -11.388 0.000 -5.664) 12.719 6.959 ( 0.006 0.000 3.736) 3.736 7.062 ( 4.563 0.000 -1.874) 4.933 7.123 ( 5.636 0.000 -0.115) 5.637 7.328 ( 7.407 0.000 -14.213) 16.027 9.029 ( -8.828 0.000 5.975) 10.660 9.115 ( -8.527 0.000 -2.368) 8.850 9.327 ( 1.839 0.000 2.698) 3.265 9.382 ( 2.105 0.000 -2.961) 3.633 12.692 ( 6.656 0.000 6.202) 9.097 12.849 ( 6.696 0.000 -9.729) 11.811 14.896 ( 5.261 0.000 16.684) 17.494 15.205 ( 3.652 0.000 -14.146) 14.610 16.110 ( -0.196 0.000 5.829) 5.832 16.245 ( -0.309 0.000 -7.739) 7.745 17.308 ( -3.385 0.000 4.381) 5.537 17.359 ( -6.325 0.000 -0.566) 6.350 23.982 ( -0.979 0.000 2.820) 2.985 24.039 ( 0.183 0.000 -2.553) 2.560 24.233 ( 2.924 0.000 0.189) 2.930 24.247 ( 4.215 0.000 -1.308) 4.413 27.062 ( -3.721 0.000 0.807) 3.807 27.068 ( -3.348 0.000 0.260) 3.358 27.224 ( -0.457 0.000 2.835) 2.872 27.290 ( 1.653 0.000 -3.740) 4.089 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -10.574 0.000 19.719) 22.375 1.659 ( -7.901 0.000 8.277) 11.443 2.153 ( -7.313 0.000 -1.781) 7.526 2.428 ( -6.670 0.000 -22.996) 23.944 2.745 ( 24.382 0.000 24.183) 34.341 3.224 ( 21.290 0.000 -21.518) 30.270 3.870 ( 10.092 0.000 20.411) 22.770 4.324 ( 5.101 0.000 -23.336) 23.887 5.487 ( 0.142 0.000 20.039) 20.040 5.780 ( -0.438 0.000 -7.349) 7.362 6.167 ( -13.095 0.000 10.027) 16.493 6.400 ( -13.177 0.000 -12.276) 18.009 6.957 ( 0.282 0.000 3.265) 3.277 7.102 ( 1.181 0.000 -10.527) 10.593 7.302 ( 10.248 0.000 8.428) 13.268 7.495 ( 8.850 0.000 -10.428) 13.677 8.839 ( -10.197 0.000 6.101) 11.882 8.931 ( -10.053 0.000 -3.074) 10.512 9.304 ( -4.060 0.000 2.531) 4.784 9.354 ( -4.357 0.000 -2.563) 5.055 12.861 ( 9.332 0.000 5.477) 10.820 13.002 ( 7.718 0.000 -8.796) 11.702 15.044 ( 9.127 0.000 13.906) 16.633 15.313 ( 6.930 0.000 -12.848) 14.598 16.105 ( -0.261 0.000 5.872) 5.878 16.238 ( -0.382 0.000 -7.493) 7.503 17.204 ( -8.273 0.000 3.637) 9.037 17.215 ( -5.899 0.000 2.212) 6.300 23.987 ( 1.341 0.000 2.966) 3.255 24.046 ( 0.720 0.000 -2.487) 2.589 24.283 ( 2.071 0.000 1.433) 2.518 24.330 ( 3.158 0.000 -3.456) 4.681 26.955 ( -5.699 0.000 2.098) 6.073 26.990 ( -4.847 0.000 -1.490) 5.071 27.226 ( 0.676 0.000 4.247) 4.300 27.318 ( 1.002 0.000 -4.822) 4.924 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -9.448 0.000 17.854) 20.200 1.491 ( -7.950 0.000 3.940) 8.873 1.875 ( -17.292 0.000 -7.805) 18.972 2.114 ( -18.038 0.000 -22.530) 28.862 3.387 ( 30.572 0.000 19.989) 36.527 3.667 ( 16.526 0.000 -2.240) 16.677 4.178 ( 22.847 0.000 2.680) 23.004 4.432 ( 6.882 0.000 -16.814) 18.168 5.480 ( -1.641 0.000 23.629) 23.686 5.748 ( -3.507 0.000 3.789) 5.163 5.948 ( -8.041 0.000 -4.370) 9.152 6.140 ( -12.453 0.000 -19.863) 23.444 6.983 ( 2.532 0.000 5.656) 6.197 7.137 ( 2.294 0.000 -8.642) 8.941 7.512 ( 10.584 0.000 8.278) 13.437 7.676 ( 9.094 0.000 -7.773) 11.963 8.607 ( -13.096 0.000 5.517) 14.211 8.704 ( -12.629 0.000 -4.117) 13.284 9.186 ( -6.687 0.000 2.672) 7.201 9.239 ( -6.377 0.000 -2.615) 6.893 13.037 ( 7.728 0.000 3.645) 8.545 13.136 ( 5.257 0.000 -6.192) 8.122 15.245 ( 10.433 0.000 11.112) 15.242 15.465 ( 7.499 0.000 -10.727) 13.088 16.107 ( 0.769 0.000 5.408) 5.463 16.232 ( -0.184 0.000 -7.063) 7.065 17.038 ( -7.841 0.000 5.289) 9.458 17.084 ( -6.937 0.000 0.392) 6.948 24.027 ( 2.398 0.000 2.118) 3.200 24.068 ( 1.318 0.000 -1.592) 2.067 24.312 ( 0.902 0.000 1.770) 1.986 24.365 ( 0.419 0.000 -3.463) 3.488 26.849 ( -4.614 0.000 1.697) 4.916 26.887 ( -5.039 0.000 -2.121) 5.467 27.247 ( 1.296 0.000 3.960) 4.166 27.329 ( 0.038 0.000 -3.991) 3.992 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -2.232 0.000 13.160) 13.348 1.362 ( -5.703 0.000 5.345) 7.816 1.549 ( -12.148 0.000 -17.224) 21.077 1.767 ( -15.619 0.000 -23.356) 28.098 3.818 ( 10.861 0.000 12.523) 16.577 3.870 ( 6.083 0.000 7.180) 9.410 4.638 ( 18.176 0.000 -0.177) 18.177 4.749 ( 26.045 0.000 -12.046) 28.696 5.376 ( -9.095 0.000 26.671) 28.179 5.621 ( -9.672 0.000 8.422) 12.825 5.846 ( -2.750 0.000 -12.342) 12.644 5.923 ( -7.982 0.000 -25.328) 26.556 7.063 ( 5.161 0.000 7.251) 8.901 7.180 ( 1.259 0.000 -3.203) 3.441 7.728 ( 10.993 0.000 6.969) 13.016 7.859 ( 8.954 0.000 -5.420) 10.466 8.326 ( -13.878 0.000 4.042) 14.454 8.430 ( -14.101 0.000 -5.926) 15.295 9.075 ( -3.656 0.000 1.944) 4.141 9.120 ( -5.095 0.000 -2.409) 5.636 13.161 ( 4.500 0.000 1.462) 4.731 13.209 ( 2.041 0.000 -3.327) 3.903 15.441 ( 8.546 0.000 7.563) 11.412 15.578 ( 2.905 0.000 -5.771) 6.461 16.145 ( 2.971 0.000 2.687) 4.005 16.229 ( -0.272 0.000 -5.493) 5.500 16.905 ( -4.918 0.000 4.310) 6.539 16.948 ( -6.146 0.000 -0.109) 6.147 24.074 ( 2.024 0.000 1.214) 2.360 24.093 ( 1.016 0.000 -0.517) 1.140 24.323 ( 0.364 0.000 0.972) 1.038 24.356 ( -1.042 0.000 -2.223) 2.455 26.778 ( -2.275 0.000 0.453) 2.319 26.801 ( -3.302 0.000 -1.795) 3.758 27.274 ( 1.390 0.000 2.430) 2.799 27.321 ( -0.744 0.000 -2.077) 2.206 ======================= Grid point 368 (69/84) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -7.958 0.000 8.290) 11.492 1.194 ( 7.958 0.000 8.290) 11.492 1.523 ( -7.545 0.000 -22.894) 24.105 1.523 ( 7.545 0.000 -22.894) 24.105 3.918 ( -1.295 0.000 7.619) 7.728 3.918 ( 1.295 0.000 7.619) 7.728 4.994 ( -12.523 0.000 3.953) 13.132 4.994 ( 12.523 0.000 3.953) 13.132 5.339 ( -15.321 0.000 6.741) 16.738 5.339 ( 15.321 0.000 6.741) 16.738 5.834 ( -1.628 0.000 -16.132) 16.214 5.834 ( 1.628 0.000 -16.132) 16.214 7.159 ( -3.461 0.000 4.029) 5.312 7.159 ( 3.461 0.000 4.029) 5.312 7.936 ( -6.900 0.000 4.381) 8.173 7.936 ( 6.900 0.000 4.381) 8.173 8.188 ( -6.421 0.000 -5.513) 8.463 8.188 ( 6.421 0.000 -5.513) 8.463 9.052 ( -1.317 0.000 -0.505) 1.410 9.052 ( 1.317 0.000 -0.505) 1.410 13.218 ( -1.181 0.000 -0.807) 1.431 13.218 ( 1.181 0.000 -0.807) 1.431 15.569 ( -3.709 0.000 1.637) 4.054 15.569 ( 3.709 0.000 1.637) 4.054 16.206 ( -2.350 0.000 -1.890) 3.016 16.206 ( 2.350 0.000 -1.890) 3.016 16.865 ( -1.366 0.000 1.588) 2.095 16.865 ( 1.366 0.000 1.588) 2.095 24.100 ( -0.443 0.000 0.415) 0.607 24.100 ( 0.443 0.000 0.415) 0.607 24.335 ( -0.879 0.000 -0.563) 1.043 24.335 ( 0.879 0.000 -0.563) 1.043 26.761 ( -0.596 0.000 -0.850) 1.038 26.761 ( 0.596 0.000 -0.850) 1.038 27.301 ( -1.206 0.000 0.243) 1.230 27.301 ( 1.206 0.000 0.243) 1.230 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.10 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -1.194 -1.194 22.292) 22.356 1.920 ( 8.736 8.736 22.018) 25.248 2.021 ( 5.737 5.737 1.832) 8.318 2.200 ( 9.391 9.391 -7.244) 15.128 2.717 ( -7.652 -7.652 -6.501) 12.625 2.993 ( -1.445 -1.445 -24.630) 24.715 3.769 ( 6.063 6.063 24.560) 26.013 4.278 ( 5.351 5.351 -25.815) 26.902 5.463 ( -2.418 -2.418 19.171) 19.473 5.765 ( -1.913 -1.913 -10.070) 10.427 6.355 ( -7.285 -7.285 11.496) 15.437 6.531 ( -9.943 -9.943 -6.197) 15.366 7.002 ( 1.735 1.735 5.683) 6.190 7.114 ( 5.175 5.175 1.959) 7.577 7.179 ( 4.365 4.365 -4.519) 7.651 7.358 ( 3.632 3.632 -14.964) 15.822 8.942 ( -7.422 -7.422 6.342) 12.264 9.034 ( -6.809 -6.809 -2.686) 9.997 9.339 ( -0.204 -0.204 2.605) 2.621 9.392 ( -0.422 -0.422 -2.839) 2.901 12.767 ( 7.058 7.058 6.202) 11.751 12.926 ( 6.980 6.980 -9.952) 14.018 14.937 ( 4.059 4.059 15.841) 16.849 15.234 ( 2.906 2.906 -13.740) 14.342 16.109 ( -0.139 -0.139 5.796) 5.799 16.241 ( -0.319 -0.319 -7.536) 7.550 17.281 ( -2.604 -2.604 3.636) 5.175 17.309 ( -4.677 -4.677 1.250) 6.731 23.975 ( -0.079 -0.079 3.422) 3.424 24.050 ( 0.660 0.660 -3.625) 3.743 24.242 ( 1.540 1.540 1.787) 2.817 24.291 ( 3.083 3.083 -2.878) 5.224 27.030 ( -3.053 -3.053 1.671) 4.630 27.051 ( -1.823 -1.823 -0.535) 2.633 27.217 ( -0.522 -0.522 3.137) 3.223 27.291 ( 0.206 0.206 -4.126) 4.136 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -9.371 4.268 19.250) 21.831 1.821 ( -9.629 15.320 7.533) 19.600 2.166 ( -6.860 -0.215 -4.552) 8.235 2.439 ( -2.997 6.629 -14.970) 16.644 2.698 ( 22.771 -4.437 18.210) 29.493 3.170 ( 21.303 -5.145 -23.191) 31.908 3.928 ( 9.623 5.728 22.561) 25.187 4.399 ( 6.093 6.856 -23.610) 25.329 5.398 ( -3.892 -7.985 20.497) 22.339 5.716 ( -2.536 -5.960 -9.126) 11.191 6.196 ( -8.652 2.416 6.453) 11.061 6.333 ( -8.388 -5.373 -7.170) 12.273 7.009 ( 0.020 4.257 5.744) 7.149 7.193 ( 0.731 7.799 -10.840) 13.374 7.304 ( 9.294 0.762 6.723) 11.496 7.488 ( 8.563 -0.619 -11.480) 14.336 8.766 ( -9.814 -6.740 6.772) 13.697 8.868 ( -9.565 -5.712 -3.363) 11.637 9.287 ( -5.025 -2.196 2.106) 5.874 9.331 ( -5.540 -2.761 -2.278) 6.596 12.946 ( 9.918 8.034 5.426) 13.869 13.090 ( 8.401 8.100 -9.090) 14.792 15.055 ( 7.460 1.175 13.799) 15.731 15.320 ( 5.573 0.789 -12.657) 13.853 16.107 ( 0.085 0.280 5.733) 5.740 16.236 ( -0.174 -0.092 -7.193) 7.196 17.191 ( -6.575 -1.339 4.015) 7.819 17.207 ( -4.681 -0.796 2.011) 5.156 23.990 ( 1.569 0.507 3.296) 3.685 24.063 ( 0.784 1.376 -3.410) 3.760 24.280 ( 1.791 0.006 2.446) 3.031 24.345 ( 1.940 1.085 -3.876) 4.468 26.950 ( -4.586 -0.625 2.233) 5.139 26.989 ( -4.208 -0.296 -1.797) 4.585 27.215 ( 0.465 -0.936 3.886) 4.024 27.299 ( 0.528 -1.600 -4.396) 4.708 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -7.474 7.855 12.692) 16.692 1.611 ( -10.351 11.245 3.638) 15.711 1.899 ( -15.835 1.831 -4.640) 16.603 2.200 ( -15.132 12.578 -21.417) 29.084 3.301 ( 28.805 -7.965 20.669) 36.337 3.655 ( 20.942 -2.565 -10.466) 23.552 4.186 ( 17.672 2.186 11.168) 21.019 4.522 ( 6.776 7.922 -18.075) 20.866 5.314 ( -4.212 -11.974 21.552) 25.012 5.676 ( -1.491 -9.748 -11.583) 15.212 6.001 ( -10.054 6.934 6.686) 13.924 6.211 ( -4.634 4.674 -11.852) 13.557 7.024 ( 1.825 3.619 6.505) 7.664 7.200 ( 0.629 6.120 -9.858) 11.620 7.506 ( 10.365 -0.382 7.958) 13.073 7.672 ( 9.315 -0.484 -8.394) 12.548 8.543 ( -12.491 -6.190 6.073) 15.206 8.650 ( -12.112 -5.043 -4.347) 13.821 9.152 ( -7.580 -3.574 2.080) 8.635 9.196 ( -7.175 -4.339 -2.298) 8.694 13.135 ( 8.314 9.258 3.666) 12.972 13.237 ( 5.863 9.566 -6.568) 13.001 15.223 ( 8.901 -2.016 11.159) 14.416 15.441 ( 5.796 -2.299 -10.495) 12.208 16.121 ( 1.562 1.475 5.035) 5.474 16.237 ( 0.396 0.755 -6.624) 6.678 17.057 ( -6.555 1.523 5.002) 8.385 17.098 ( -5.964 1.169 0.596) 6.107 24.032 ( 2.402 0.551 2.476) 3.493 24.083 ( 1.144 1.362 -2.184) 2.817 24.306 ( 0.784 -0.561 2.065) 2.279 24.363 ( -0.126 -0.276 -3.429) 3.442 26.860 ( -4.017 1.034 1.584) 4.440 26.897 ( -4.565 0.921 -2.120) 5.116 27.233 ( 1.238 -1.256 3.557) 3.971 27.307 ( 0.096 -2.029 -3.570) 4.107 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -1.857 12.021 6.652) 13.864 1.436 ( -6.923 8.581 6.812) 12.960 1.628 ( -8.574 6.233 -12.370) 16.290 1.889 ( -14.968 14.315 -22.795) 30.799 3.740 ( 14.423 -6.532 17.124) 23.322 3.910 ( 5.427 2.093 3.209) 6.643 4.602 ( 19.175 -6.285 -2.824) 20.376 4.706 ( 11.573 -1.911 -10.117) 15.490 5.248 ( -1.236 -6.318 21.089) 22.050 5.598 ( -8.815 -8.173 -9.321) 15.211 5.867 ( -0.591 10.788 2.967) 11.204 6.105 ( -6.502 10.181 -15.741) 19.842 7.091 ( 4.615 2.466 7.311) 8.990 7.216 ( 0.295 3.523 -3.959) 5.308 7.714 ( 10.389 -1.217 7.598) 12.929 7.855 ( 8.620 -0.432 -5.413) 10.188 8.277 ( -13.027 -4.904 3.904) 14.457 8.391 ( -13.201 -3.833 -6.521) 15.215 9.023 ( -4.401 -5.078 1.666) 6.923 9.064 ( -5.568 -5.473 -2.267) 8.130 13.268 ( 4.876 10.270 1.472) 11.463 13.319 ( 2.306 10.527 -3.600) 11.361 15.392 ( 7.429 -4.615 7.274) 11.375 15.523 ( 1.791 -5.140 -5.585) 7.798 16.174 ( 3.514 2.906 2.328) 5.120 16.249 ( 0.450 2.083 -4.963) 5.401 16.942 ( -4.344 3.229 4.020) 6.742 16.979 ( -5.447 2.702 0.264) 6.086 24.079 ( 2.073 0.510 1.511) 2.615 24.105 ( 0.789 1.031 -0.792) 1.521 24.315 ( 0.281 -0.793 0.939) 1.260 24.347 ( -1.202 -0.849 -2.155) 2.610 26.798 ( -2.033 1.878 0.376) 2.793 26.819 ( -3.004 1.724 -1.710) 3.863 27.260 ( 1.345 -1.375 2.185) 2.911 27.302 ( -0.568 -1.819 -1.861) 2.663 ======================= Grid point 379 (74/84) ======================= q-point: (-0.50 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -3.964 10.618 8.111) 13.937 1.317 ( 3.964 10.618 8.111) 13.937 1.639 ( -8.529 11.866 -21.439) 25.945 1.639 ( 8.529 11.866 -21.439) 25.945 3.917 ( -4.136 -0.559 10.096) 10.924 3.917 ( 4.136 -0.559 10.096) 10.924 4.834 ( -3.414 -13.580 -3.575) 14.452 4.834 ( 3.414 -13.580 -3.575) 14.452 5.355 ( -12.182 1.604 8.114) 14.724 5.355 ( 12.182 1.604 8.114) 14.724 5.956 ( -7.413 10.418 -11.853) 17.435 5.956 ( 7.413 10.418 -11.853) 17.435 7.184 ( -3.684 2.231 3.815) 5.753 7.184 ( 3.684 2.231 3.815) 5.753 7.913 ( -7.318 -2.176 5.989) 9.703 7.913 ( 7.318 -2.176 5.989) 9.703 8.162 ( -6.754 -2.651 -7.182) 10.209 8.162 ( 6.754 -2.651 -7.182) 10.209 8.991 ( -1.237 -5.876 -0.524) 6.027 8.991 ( 1.237 -5.876 -0.524) 6.027 13.330 ( -1.258 10.738 -0.913) 10.849 13.330 ( 1.258 10.738 -0.913) 10.849 15.505 ( -3.490 -5.925 1.313) 7.000 15.505 ( 3.490 -5.925 1.313) 7.000 16.237 ( -2.026 3.087 -1.658) 4.048 16.237 ( 2.026 3.087 -1.658) 4.048 16.906 ( -1.140 3.553 1.735) 4.115 16.906 ( 1.140 3.553 1.735) 4.115 24.108 ( -0.623 0.681 0.472) 1.037 24.108 ( 0.623 0.681 0.472) 1.037 24.325 ( -0.838 -0.931 -0.605) 1.391 24.325 ( 0.838 -0.931 -0.605) 1.391 26.782 ( -0.542 2.078 -0.820) 2.299 26.782 ( 0.542 2.078 -0.820) 2.299 27.285 ( -1.085 -1.537 0.221) 1.895 27.285 ( 1.085 -1.537 0.221) 1.895 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -4.218 -4.218 13.134) 14.426 1.892 ( -10.245 -10.245 -18.839) 23.766 2.352 ( 9.876 9.876 20.744) 25.007 2.556 ( 5.682 5.682 26.404) 27.599 2.799 ( 12.268 12.268 -20.727) 27.029 3.093 ( 5.630 5.630 -25.317) 26.540 4.089 ( 9.671 9.671 23.932) 27.565 4.565 ( 8.648 8.648 -22.899) 25.961 5.217 ( -8.644 -8.644 20.481) 23.852 5.570 ( -7.535 -7.535 -13.034) 16.836 6.215 ( -3.813 -3.813 2.829) 6.090 6.261 ( 1.664 1.664 -0.835) 2.497 7.080 ( 1.915 1.915 10.089) 10.447 7.342 ( 5.939 5.939 -2.657) 8.810 7.370 ( 4.589 4.589 -6.129) 8.927 7.497 ( 3.797 3.797 -10.198) 11.525 8.593 ( -10.042 -10.042 8.115) 16.357 8.719 ( -8.950 -8.950 -4.364) 13.389 9.200 ( -6.471 -6.471 1.279) 9.240 9.230 ( -7.157 -7.157 -1.674) 10.259 13.153 ( 11.637 11.637 4.895) 17.170 13.290 ( 10.745 10.745 -8.912) 17.617 15.096 ( 3.004 3.004 13.087) 13.760 15.346 ( 1.653 1.653 -11.854) 12.082 16.122 ( 1.448 1.448 5.323) 5.703 16.241 ( 0.788 0.788 -6.613) 6.706 17.150 ( -2.749 -2.749 4.594) 6.019 17.179 ( -2.139 -2.139 1.414) 3.339 24.012 ( 1.584 1.584 3.365) 4.043 24.091 ( 1.263 1.263 -3.926) 4.313 24.286 ( 0.451 0.451 3.173) 3.237 24.360 ( 0.192 0.192 -3.915) 3.925 26.926 ( -1.753 -1.753 2.142) 3.276 26.969 ( -1.853 -1.853 -2.247) 3.452 27.199 ( -0.361 -0.361 3.278) 3.318 27.269 ( -1.071 -1.071 -3.548) 3.858 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.30 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -2.062 2.483 3.249) 4.579 1.683 ( -7.442 -3.114 -15.495) 17.470 2.182 ( -14.440 24.733 21.282) 35.682 2.615 ( -12.384 24.341 -18.174) 32.805 3.096 ( 25.124 -10.812 18.968) 33.285 3.526 ( 25.647 -10.041 -20.476) 34.319 4.272 ( 6.966 4.333 21.313) 22.837 4.702 ( 3.760 8.354 -19.166) 21.243 5.112 ( -0.277 -5.864 18.068) 18.998 5.463 ( -1.834 -8.815 -15.165) 17.636 6.134 ( -3.511 5.241 9.537) 11.434 6.304 ( 1.584 4.765 -6.450) 8.174 7.100 ( 0.939 3.200 10.317) 10.843 7.358 ( -2.008 8.589 -13.285) 15.946 7.514 ( 8.951 1.682 6.373) 11.116 7.659 ( 9.764 -0.457 -8.109) 12.701 8.371 ( -11.962 -10.587 8.099) 17.910 8.514 ( -11.256 -8.282 -5.781) 15.123 9.038 ( -9.008 -7.627 0.962) 11.842 9.066 ( -8.574 -8.485 -1.663) 12.177 13.379 ( 10.188 14.125 3.564) 17.777 13.486 ( 8.114 14.125 -7.142) 17.787 15.174 ( 4.645 -2.581 10.833) 12.066 15.379 ( 1.374 -3.702 -9.619) 10.398 16.173 ( 3.676 3.824 4.136) 6.726 16.270 ( 2.117 2.670 -5.652) 6.600 17.083 ( -3.832 0.677 4.542) 5.981 17.119 ( -3.786 0.504 0.791) 3.901 24.051 ( 2.165 1.243 2.861) 3.797 24.114 ( 0.999 1.489 -2.901) 3.410 24.293 ( 0.159 -0.740 2.362) 2.480 24.351 ( -1.056 -0.986 -3.116) 3.435 26.884 ( -2.168 1.204 1.362) 2.829 26.919 ( -2.867 1.045 -2.137) 3.725 27.204 ( 0.764 -1.428 2.638) 3.095 27.258 ( -0.199 -2.452 -2.607) 3.585 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 1.189 6.141 3.802) 7.320 1.670 ( 4.116 12.375 -12.364) 17.971 1.896 ( -11.256 20.911 13.369) 27.253 2.307 ( -16.738 24.670 -22.915) 37.602 3.553 ( 19.214 -12.209 22.675) 32.131 3.910 ( 9.036 -3.400 -5.650) 11.186 4.359 ( 4.557 -15.790 5.960) 17.482 4.688 ( -5.107 -2.573 -18.508) 19.371 5.223 ( 10.288 4.548 16.594) 20.047 5.495 ( 2.329 1.062 -8.232) 8.621 6.097 ( 0.954 10.663 7.343) 12.982 6.299 ( -2.669 9.230 -10.683) 14.368 7.142 ( 3.509 2.041 8.922) 9.802 7.311 ( -2.814 5.393 -6.420) 8.844 7.692 ( 8.492 -0.706 8.132) 11.779 7.844 ( 7.999 -0.391 -4.894) 9.386 8.131 ( -10.867 -9.525 4.128) 15.029 8.281 ( -11.378 -6.938 -8.453) 15.781 8.878 ( -5.966 -9.109 1.005) 10.935 8.908 ( -6.575 -9.706 -1.887) 11.875 13.545 ( 6.124 16.386 1.501) 17.558 13.602 ( 3.390 16.704 -4.207) 17.556 15.271 ( 4.675 -7.069 6.452) 10.652 15.389 ( -0.641 -7.861 -5.224) 9.460 16.262 ( 4.634 5.767 1.812) 7.617 16.317 ( 2.097 4.791 -3.757) 6.439 17.008 ( -3.135 2.696 3.568) 5.461 17.035 ( -4.062 2.364 0.769) 4.763 24.094 ( 2.011 0.912 1.970) 2.959 24.129 ( 0.412 1.277 -1.159) 1.773 24.293 ( -0.001 -1.348 0.809) 1.572 24.323 ( -1.498 -1.500 -1.971) 2.895 26.848 ( -1.213 3.012 0.279) 3.259 26.866 ( -2.097 2.890 -1.549) 3.892 27.224 ( 1.094 -2.056 1.591) 2.820 27.254 ( -0.302 -2.695 -1.344) 3.027 ======================= Grid point 390 (78/84) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -9.147 14.542 11.173) 20.493 1.571 ( 9.147 14.542 11.173) 20.493 1.981 ( -14.520 20.723 -20.704) 32.695 1.981 ( 14.520 20.723 -20.704) 32.695 3.860 ( -10.849 -6.327 18.076) 22.011 3.860 ( 10.849 -6.327 18.076) 22.011 4.526 ( -9.950 -16.052 -16.264) 24.924 4.526 ( 9.950 -16.052 -16.264) 24.924 5.437 ( -8.472 7.793 9.506) 14.929 5.437 ( 8.472 7.793 9.506) 14.929 6.192 ( -6.996 12.243 -6.996) 15.741 6.192 ( 6.996 12.243 -6.996) 15.741 7.233 ( -4.859 2.051 3.858) 6.535 7.233 ( 4.859 2.051 3.858) 6.535 7.857 ( -7.562 -3.205 8.833) 12.061 7.857 ( 7.562 -3.205 8.833) 12.061 8.082 ( -7.456 -5.097 -10.800) 14.079 8.082 ( 7.456 -5.097 -10.800) 14.079 8.826 ( -1.006 -10.204 -0.531) 10.268 8.826 ( 1.006 -10.204 -0.531) 10.268 13.622 ( -1.448 17.432 -1.142) 17.530 13.622 ( 1.448 17.432 -1.142) 17.530 15.351 ( -3.052 -8.999 0.615) 9.522 15.351 ( 3.052 -8.999 0.615) 9.522 16.329 ( -1.453 6.074 -1.029) 6.329 16.329 ( 1.453 6.074 -1.029) 6.329 16.980 ( -0.825 3.158 1.900) 3.777 16.980 ( 0.825 3.158 1.900) 3.777 24.125 ( -0.912 0.952 0.642) 1.467 24.125 ( 0.912 0.952 0.642) 1.467 24.299 ( -0.754 -1.572 -0.737) 1.893 24.299 ( 0.754 -1.572 -0.736) 1.893 26.840 ( -0.452 3.545 -0.727) 3.647 26.840 ( 0.453 3.545 -0.727) 3.647 27.244 ( -0.790 -2.435 0.164) 2.565 27.244 ( 0.790 -2.435 0.164) 2.565 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.30 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 1.583 1.583 3.078) 3.807 1.723 ( 8.671 8.671 -17.334) 21.233 2.615 ( 3.132 3.132 22.592) 23.022 2.784 ( 4.262 4.262 20.718) 21.577 3.171 ( 5.476 5.476 -19.897) 21.350 3.347 ( 5.856 5.856 -22.280) 23.769 4.248 ( -7.722 -7.722 25.114) 27.386 4.758 ( -5.252 -5.252 -24.795) 25.883 5.148 ( 10.063 10.063 17.155) 22.289 5.450 ( 9.033 9.033 -11.371) 17.102 6.209 ( 2.655 2.655 12.293) 12.853 6.405 ( 4.990 4.990 -7.147) 10.044 7.138 ( 0.778 0.778 13.127) 13.173 7.474 ( 0.778 0.778 -18.879) 18.911 7.580 ( 4.793 4.793 6.996) 9.741 7.701 ( 6.001 6.001 -4.435) 9.575 8.134 ( -12.395 -12.395 9.927) 20.145 8.324 ( -10.322 -10.322 -8.247) 16.766 8.857 ( -9.889 -9.889 0.265) 13.988 8.875 ( -9.847 -9.847 -1.324) 13.989 13.664 ( 13.361 13.361 3.001) 19.132 13.761 ( 12.324 12.324 -6.805) 18.710 15.131 ( -1.501 -1.501 9.133) 9.377 15.300 ( -4.052 -4.052 -7.857) 9.725 16.274 ( 6.096 6.096 2.911) 9.099 16.344 ( 4.527 4.527 -4.184) 7.648 17.075 ( -1.431 -1.431 4.048) 4.526 17.108 ( -1.667 -1.667 0.723) 2.466 24.080 ( 1.641 1.641 2.779) 3.621 24.139 ( 1.015 1.015 -2.626) 2.992 24.277 ( -0.787 -0.787 1.862) 2.169 24.324 ( -1.639 -1.639 -2.459) 3.379 26.904 ( 0.669 0.669 0.951) 1.341 26.932 ( 0.185 0.185 -1.941) 1.959 27.183 ( -0.515 -0.515 1.719) 1.867 27.218 ( -1.396 -1.396 -1.629) 2.560 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.40 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 10.405 11.116 12.604) 19.765 1.978 ( 14.129 18.228 -19.741) 30.358 2.341 ( -15.899 21.731 19.895) 33.479 2.791 ( -15.902 20.449 -20.427) 32.989 3.275 ( 17.694 -13.102 21.178) 30.549 3.739 ( 18.085 -13.412 -18.905) 29.399 4.024 ( -11.064 -16.985 20.355) 28.727 4.532 ( -15.010 -12.722 -26.622) 33.104 5.442 ( 16.056 16.525 17.236) 28.774 5.687 ( 9.362 16.833 -5.215) 19.955 6.276 ( 5.462 6.993 10.138) 13.473 6.481 ( 1.694 8.855 -9.126) 12.829 7.156 ( 1.781 -0.713 11.667) 11.823 7.402 ( -7.010 2.992 -9.694) 12.332 7.676 ( 4.023 -2.591 8.139) 9.441 7.854 ( 6.757 0.864 -6.056) 9.115 7.912 ( -7.854 -10.025 6.609) 14.348 8.125 ( -8.502 -7.776 -10.998) 15.928 8.674 ( -7.364 -10.730 0.414) 13.020 8.693 ( -7.597 -11.014 -1.456) 13.459 13.889 ( 8.580 16.977 1.501) 19.081 13.951 ( 6.044 17.016 -4.676) 18.653 15.121 ( 0.609 -7.620 5.238) 9.267 15.221 ( -3.737 -8.639 -4.805) 10.568 16.401 ( 5.870 7.885 1.492) 9.943 16.438 ( 4.118 6.952 -2.233) 8.383 17.034 ( -2.234 -0.298 3.157) 3.879 17.057 ( -3.039 -0.487 0.863) 3.196 24.114 ( 1.698 1.097 2.188) 2.979 24.152 ( 0.195 0.996 -1.113) 1.506 24.263 ( -0.458 -1.532 0.490) 1.673 24.290 ( -1.632 -1.783 -1.752) 2.985 26.912 ( 0.287 3.193 0.240) 3.215 26.928 ( -0.459 3.031 -1.343) 3.347 27.182 ( 0.319 -1.968 0.919) 2.195 27.200 ( -0.541 -2.551 -0.781) 2.722 ======================= Grid point 401 (81/84) ======================= q-point: (-0.50 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -16.120 18.734 18.019) 30.586 1.906 ( 16.120 18.734 18.019) 30.586 2.418 ( -18.588 21.930 -23.071) 36.860 2.418 ( 18.588 21.930 -23.071) 36.860 3.640 ( -17.067 -15.019 25.276) 33.996 3.640 ( 17.067 -15.019 25.276) 33.996 4.197 ( -17.787 -17.054 -25.208) 35.251 4.197 ( 17.787 -17.054 -25.208) 35.251 5.700 ( -7.754 18.240 10.594) 22.473 5.700 ( 7.754 18.240 10.594) 22.473 6.429 ( -7.099 10.970 -4.478) 13.813 6.429 ( 7.099 10.970 -4.478) 13.813 7.241 ( -7.078 -1.605 5.434) 9.066 7.241 ( 7.078 -1.605 5.434) 9.066 7.762 ( -5.510 -7.860 4.484) 10.595 7.762 ( 5.510 -7.860 4.484) 10.595 7.996 ( -5.511 -1.544 -9.382) 10.990 7.996 ( 5.511 -1.544 -9.382) 10.990 8.601 ( -0.746 -11.618 -0.491) 11.653 8.601 ( 0.746 -11.618 -0.491) 11.653 13.995 ( -1.673 18.918 -1.300) 19.037 13.995 ( 1.673 18.918 -1.300) 19.037 15.155 ( -2.642 -10.405 -0.124) 10.736 15.155 ( 2.642 -10.405 -0.124) 10.736 16.477 ( -0.931 8.433 -0.189) 8.487 16.477 ( 0.931 8.433 -0.189) 8.487 17.012 ( -0.686 -0.274 1.797) 1.943 17.012 ( 0.686 -0.274 1.797) 1.943 24.144 ( -1.064 0.894 0.933) 1.674 24.144 ( 1.064 0.894 0.933) 1.674 24.265 ( -0.696 -1.766 -0.982) 2.137 24.265 ( 0.696 -1.766 -0.982) 2.137 26.919 ( -0.393 4.101 -0.567) 4.159 26.919 ( 0.393 4.101 -0.567) 4.159 27.191 ( -0.456 -2.721 0.080) 2.760 27.191 ( 0.456 -2.721 0.080) 2.760 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 17.872 17.872 20.643) 32.633 2.373 ( 19.401 19.401 -20.433) 34.210 2.690 ( 2.343 2.343 18.598) 18.891 2.843 ( -0.914 -0.914 18.817) 18.861 3.312 ( 2.326 2.326 -19.404) 19.681 3.473 ( -0.068 -0.068 -20.965) 20.966 3.677 ( -17.167 -17.167 23.604) 33.860 4.215 ( -18.061 -18.061 -27.728) 37.699 5.819 ( 18.962 18.962 17.782) 32.176 6.069 ( 16.613 16.613 -4.899) 24.000 6.386 ( 5.732 5.732 14.933) 16.991 6.637 ( 5.517 5.517 -9.390) 12.208 7.130 ( -0.915 -0.915 11.088) 11.164 7.417 ( -4.403 -4.403 -14.587) 15.860 7.497 ( -9.808 -9.808 12.495) 18.669 7.706 ( -9.516 -9.516 -4.903) 14.322 7.953 ( 5.698 5.698 -0.246) 8.062 8.037 ( -0.025 -0.025 -7.760) 7.760 8.471 ( -8.610 -8.610 0.274) 12.179 8.489 ( -8.786 -8.786 -1.394) 12.503 14.196 ( 12.780 12.780 1.109) 18.107 14.249 ( 11.585 11.585 -4.217) 16.917 14.979 ( -5.863 -5.863 3.310) 8.928 15.050 ( -7.991 -7.991 -3.894) 11.954 16.562 ( 7.486 7.486 1.279) 10.663 16.581 ( 6.671 6.671 -0.676) 9.458 16.999 ( -2.726 -2.726 2.498) 4.593 17.016 ( -3.202 -3.202 0.822) 4.602 24.138 ( 1.208 1.208 2.060) 2.676 24.167 ( 0.326 0.326 -0.162) 0.488 24.236 ( -1.002 -1.002 -0.333) 1.456 24.255 ( -1.552 -1.552 -1.641) 2.740 26.970 ( 2.401 2.401 0.086) 3.396 26.981 ( 2.016 2.016 -0.953) 3.006 27.148 ( -1.338 -1.338 0.353) 1.924 27.156 ( -1.769 -1.769 -0.345) 2.526 ======================= Grid point 412 (83/84) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -19.809 21.094 23.554) 37.312 2.311 ( 19.809 21.094 23.554) 37.312 2.823 ( -15.633 15.545 -19.070) 29.150 2.823 ( 15.633 15.545 -19.070) 29.150 3.317 ( -14.063 -13.530 20.043) 27.974 3.317 ( 14.063 -13.530 20.043) 27.974 3.828 ( -20.000 -19.652 -27.051) 38.961 3.828 ( 20.000 -19.652 -27.051) 38.961 6.124 ( -9.356 22.069 12.841) 27.193 6.124 ( 9.356 22.069 12.841) 27.193 6.606 ( -10.522 5.146 -1.051) 11.760 6.606 ( 10.522 5.146 -1.051) 11.760 7.186 ( -8.554 -2.326 5.129) 10.241 7.186 ( 8.554 -2.326 5.129) 10.241 7.525 ( -6.725 -14.343 -6.606) 17.163 7.525 ( 6.725 -14.343 -6.606) 17.163 8.045 ( -1.897 5.453 -2.697) 6.373 8.045 ( 1.897 5.453 -2.697) 6.373 8.378 ( -0.767 -10.309 -0.690) 10.361 8.378 ( 0.767 -10.309 -0.690) 10.361 14.359 ( -1.875 16.945 -1.202) 17.091 14.359 ( 1.875 16.945 -1.202) 17.091 14.932 ( -2.318 -11.823 -0.816) 12.076 14.932 ( 2.318 -11.823 -0.815) 12.076 16.658 ( -0.559 9.213 0.711) 9.258 16.658 ( 0.559 9.213 0.711) 9.258 16.964 ( -0.594 -4.486 1.363) 4.726 16.964 ( 0.594 -4.486 1.363) 4.726 24.160 ( -0.912 0.758 1.466) 1.885 24.160 ( 0.912 0.758 1.466) 1.885 24.232 ( -0.622 -1.417 -1.485) 2.145 24.232 ( 0.622 -1.417 -1.485) 2.145 27.000 ( -0.297 3.881 -0.362) 3.909 27.000 ( 0.298 3.881 -0.362) 3.909 27.135 ( -0.180 -2.902 -0.041) 2.908 27.135 ( 0.180 -2.902 -0.041) 2.908 ======================= Grid point 428 (84/84) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -0.000 -0.000 24.551) 24.551 2.679 ( 0.000 0.000 24.551) 24.551 2.791 ( -0.000 -0.000 19.660) 19.660 2.791 ( 0.000 0.000 19.660) 19.660 3.373 ( 0.000 0.000 -21.207) 21.207 3.373 ( 0.000 0.000 -21.207) 21.207 3.470 ( -0.000 -0.000 -24.704) 24.704 3.470 ( 0.000 0.000 -24.704) 24.704 6.448 ( -0.000 -0.000 16.266) 16.266 6.448 ( 0.000 0.000 16.266) 16.266 6.592 ( 0.000 0.000 5.291) 5.291 6.592 ( 0.000 0.000 5.291) 5.291 7.210 ( -0.000 -0.000 -3.383) 3.383 7.210 ( 0.000 0.000 -3.383) 3.383 7.298 ( -0.000 -0.000 -8.830) 8.830 7.298 ( 0.000 0.000 -8.830) 8.830 8.172 ( 0.000 0.000 0.584) 0.584 8.172 ( 0.000 0.000 0.584) 0.584 8.205 ( -0.000 -0.000 -2.779) 2.779 8.205 ( -0.000 -0.000 -2.779) 2.779 14.650 ( -0.000 -0.000 1.035) 1.035 14.650 ( 0.000 0.000 1.035) 1.035 14.694 ( -0.000 -0.000 -3.255) 3.255 14.694 ( 0.000 0.000 -3.255) 3.255 16.815 ( -0.000 -0.000 3.068) 3.068 16.815 ( 0.000 0.000 3.068) 3.068 16.855 ( -0.000 -0.000 -0.840) 0.840 16.855 ( 0.000 0.000 -0.840) 0.840 24.170 ( -0.000 -0.000 2.211) 2.211 24.170 ( 0.000 0.000 2.211) 2.211 24.215 ( -0.000 -0.000 -2.222) 2.222 24.215 ( 0.000 0.000 -2.222) 2.222 27.069 ( -0.000 -0.000 0.143) 0.143 27.069 ( 0.000 0.000 0.143) 0.143 27.076 ( -0.000 -0.000 -0.509) 0.509 27.076 ( 0.000 0.000 -0.509) 0.509 =================== 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 3/25200 10.0 127.826 127.826 239.524 0.000 -0.000 0.000 3/25200 20.0 59.802 59.802 98.851 -0.000 -0.000 0.000 3/25200 30.0 42.919 42.919 72.408 -0.000 -0.000 0.000 3/25200 40.0 33.425 33.425 56.896 -0.000 -0.000 0.000 3/25200 50.0 27.301 27.301 46.514 -0.000 -0.000 0.000 3/25200 60.0 23.049 23.049 39.174 -0.000 -0.000 0.000 3/25200 70.0 19.928 19.928 33.740 -0.000 -0.000 0.000 3/25200 80.0 17.540 17.540 29.570 -0.000 -0.000 0.000 3/25200 90.0 15.652 15.652 26.274 -0.000 -0.000 0.000 3/25200 100.0 14.121 14.121 23.608 -0.000 -0.000 0.000 3/25200 110.0 12.853 12.853 21.410 -0.000 -0.000 0.000 3/25200 120.0 11.786 11.786 19.569 -0.000 -0.000 0.000 3/25200 130.0 10.876 10.876 18.007 -0.000 -0.000 0.000 3/25200 140.0 10.092 10.092 16.667 -0.000 -0.000 0.000 3/25200 150.0 9.410 9.410 15.506 -0.000 -0.000 0.000 3/25200 160.0 8.812 8.812 14.491 -0.000 -0.000 0.000 3/25200 170.0 8.284 8.284 13.598 -0.000 -0.000 0.000 3/25200 180.0 7.814 7.814 12.807 -0.000 -0.000 0.000 3/25200 190.0 7.393 7.393 12.101 -0.000 -0.000 0.000 3/25200 200.0 7.015 7.015 11.468 -0.000 -0.000 0.000 3/25200 210.0 6.674 6.674 10.898 -0.000 -0.000 0.000 3/25200 220.0 6.364 6.364 10.381 -0.000 -0.000 0.000 3/25200 230.0 6.081 6.081 9.911 -0.000 -0.000 0.000 3/25200 240.0 5.822 5.822 9.481 -0.000 -0.000 0.000 3/25200 250.0 5.585 5.585 9.087 -0.000 -0.000 0.000 3/25200 260.0 5.366 5.366 8.725 -0.000 -0.000 0.000 3/25200 270.0 5.164 5.164 8.391 -0.000 -0.000 0.000 3/25200 280.0 4.976 4.976 8.081 -0.000 -0.000 0.000 3/25200 290.0 4.802 4.802 7.794 -0.000 -0.000 0.000 3/25200 300.0 4.639 4.639 7.526 -0.000 -0.000 0.000 3/25200 310.0 4.488 4.488 7.276 -0.000 -0.000 0.000 3/25200 320.0 4.346 4.346 7.043 -0.000 -0.000 0.000 3/25200 330.0 4.212 4.212 6.824 -0.000 -0.000 0.000 3/25200 340.0 4.087 4.087 6.619 -0.000 -0.000 0.000 3/25200 350.0 3.969 3.969 6.425 -0.000 -0.000 0.000 3/25200 360.0 3.858 3.858 6.243 -0.000 -0.000 0.000 3/25200 370.0 3.753 3.753 6.071 -0.000 -0.000 0.000 3/25200 380.0 3.653 3.653 5.908 -0.000 -0.000 0.000 3/25200 390.0 3.559 3.559 5.754 -0.000 -0.000 0.000 3/25200 400.0 3.469 3.469 5.607 -0.000 -0.000 0.000 3/25200 410.0 3.384 3.384 5.468 -0.000 -0.000 0.000 3/25200 420.0 3.303 3.303 5.336 -0.000 -0.000 0.000 3/25200 430.0 3.226 3.226 5.210 -0.000 -0.000 0.000 3/25200 440.0 3.152 3.152 5.090 -0.000 -0.000 0.000 3/25200 450.0 3.082 3.082 4.976 -0.000 -0.000 0.000 3/25200 460.0 3.015 3.015 4.866 -0.000 -0.000 0.000 3/25200 470.0 2.950 2.950 4.761 -0.000 -0.000 0.000 3/25200 480.0 2.889 2.889 4.661 -0.000 -0.000 0.000 3/25200 490.0 2.830 2.830 4.565 -0.000 -0.000 0.000 3/25200 500.0 2.773 2.773 4.473 -0.000 -0.000 0.000 3/25200 510.0 2.719 2.719 4.384 -0.000 -0.000 0.000 3/25200 520.0 2.666 2.666 4.299 -0.000 -0.000 0.000 3/25200 530.0 2.616 2.616 4.217 -0.000 -0.000 0.000 3/25200 540.0 2.567 2.567 4.139 -0.000 -0.000 0.000 3/25200 550.0 2.521 2.521 4.063 -0.000 -0.000 0.000 3/25200 560.0 2.476 2.476 3.990 -0.000 -0.000 0.000 3/25200 570.0 2.432 2.432 3.919 -0.000 -0.000 0.000 3/25200 580.0 2.390 2.390 3.851 -0.000 -0.000 0.000 3/25200 590.0 2.350 2.350 3.785 -0.000 -0.000 0.000 3/25200 600.0 2.311 2.311 3.722 -0.000 -0.000 0.000 3/25200 610.0 2.273 2.273 3.661 -0.000 -0.000 0.000 3/25200 620.0 2.236 2.236 3.601 -0.000 -0.000 0.000 3/25200 630.0 2.201 2.201 3.544 -0.000 -0.000 0.000 3/25200 640.0 2.166 2.166 3.488 -0.000 -0.000 0.000 3/25200 650.0 2.133 2.133 3.434 -0.000 -0.000 0.000 3/25200 660.0 2.101 2.101 3.382 -0.000 -0.000 0.000 3/25200 670.0 2.070 2.070 3.331 -0.000 -0.000 0.000 3/25200 680.0 2.039 2.039 3.282 -0.000 -0.000 0.000 3/25200 690.0 2.010 2.010 3.234 -0.000 -0.000 0.000 3/25200 700.0 1.981 1.981 3.188 -0.000 -0.000 0.000 3/25200 710.0 1.953 1.953 3.143 -0.000 -0.000 0.000 3/25200 720.0 1.926 1.926 3.099 -0.000 -0.000 0.000 3/25200 730.0 1.900 1.900 3.057 -0.000 -0.000 0.000 3/25200 740.0 1.874 1.874 3.015 -0.000 -0.000 0.000 3/25200 750.0 1.849 1.849 2.975 -0.000 -0.000 0.000 3/25200 760.0 1.825 1.825 2.936 -0.000 -0.000 0.000 3/25200 770.0 1.801 1.801 2.897 -0.000 -0.000 0.000 3/25200 780.0 1.778 1.778 2.860 -0.000 -0.000 0.000 3/25200 790.0 1.756 1.756 2.824 -0.000 -0.000 0.000 3/25200 800.0 1.734 1.734 2.789 -0.000 -0.000 0.000 3/25200 810.0 1.713 1.713 2.754 -0.000 -0.000 0.000 3/25200 820.0 1.692 1.692 2.720 -0.000 -0.000 0.000 3/25200 830.0 1.671 1.671 2.688 -0.000 -0.000 0.000 3/25200 840.0 1.652 1.652 2.656 -0.000 -0.000 0.000 3/25200 850.0 1.632 1.632 2.624 -0.000 -0.000 0.000 3/25200 860.0 1.613 1.613 2.594 -0.000 -0.000 0.000 3/25200 870.0 1.595 1.595 2.564 -0.000 -0.000 0.000 3/25200 880.0 1.577 1.577 2.535 -0.000 -0.000 0.000 3/25200 890.0 1.559 1.559 2.506 -0.000 -0.000 0.000 3/25200 900.0 1.542 1.542 2.478 -0.000 -0.000 0.000 3/25200 910.0 1.525 1.525 2.451 -0.000 -0.000 0.000 3/25200 920.0 1.508 1.508 2.424 -0.000 -0.000 0.000 3/25200 930.0 1.492 1.492 2.398 -0.000 -0.000 0.000 3/25200 940.0 1.476 1.476 2.373 -0.000 -0.000 0.000 3/25200 950.0 1.461 1.461 2.348 -0.000 -0.000 0.000 3/25200 960.0 1.446 1.446 2.323 -0.000 -0.000 0.000 3/25200 970.0 1.431 1.431 2.299 -0.000 -0.000 0.000 3/25200 980.0 1.416 1.416 2.276 -0.000 -0.000 0.000 3/25200 990.0 1.402 1.402 2.253 -0.000 -0.000 0.000 3/25200 1000.0 1.388 1.388 2.230 -0.000 -0.000 0.000 3/25200 Thermal conductivity related properties were written into "kappa-m10107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:34:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|