----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:08:19]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.929376815000000 3.929376815000000 3.405790270000000 b 3.929376815000000 -3.929376815000000 3.405790270000000 c 3.929376815000000 3.929376815000000 -3.405790270000000 Atomic positions (fractional): *1 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *3 Te 0.80528625866777 0.67014026070931 0.47542651937708 127.600 4 Te 0.19471374133223 0.32985973929069 0.52457348062292 127.600 5 Te 0.32985973929069 0.80528625866777 0.13514599795846 127.600 6 Te 0.67014026070931 0.19471374133223 0.86485400204154 127.600 *7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.858753630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.858753630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.811580540000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 2 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 3 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 4 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 *5 Te 0.17014026070931 0.30528625866777 0.50000000000000 127.600 > 3 6 Te 0.32985973929069 0.19471374133223 0.00000000000000 127.600 > 4 7 Te 0.30528625866777 0.82985973929069 0.50000000000000 127.600 > 5 8 Te 0.19471374133223 0.67014026070931 0.00000000000000 127.600 > 6 *9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 10 Te 0.67014026070931 0.80528625866777 0.00000000000000 127.600 > 3 11 Te 0.82985973929069 0.69471374133223 0.50000000000000 127.600 > 4 12 Te 0.80528625866777 0.32985973929069 0.00000000000000 127.600 > 5 13 Te 0.69471374133223 0.17014026070931 0.50000000000000 127.600 > 6 14 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.717507260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.717507260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.623161079999999 Atomic positions (fractional): *1 Ga 0.25000000000000 0.00000000000000 0.37500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.37500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.37500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.37500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.87500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.87500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.87500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.87500000000000 69.723 > 1 9 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 2 10 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 2 11 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 2 12 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 2 13 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 2 14 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 2 15 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 2 16 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 2 17 Ga 0.00000000000000 0.25000000000000 0.12500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.12500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.12500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.12500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.62500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.62500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.62500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.62500000000000 69.723 > 1 25 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 2 26 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 2 27 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 2 28 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 2 29 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 2 30 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 2 31 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 2 32 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 2 *33 Te 0.08507013035466 0.15264312933388 0.25000000000000 127.600 > 3 34 Te 0.58507013035466 0.15264312933388 0.25000000000000 127.600 > 3 35 Te 0.08507013035466 0.65264312933389 0.25000000000000 127.600 > 3 36 Te 0.58507013035466 0.65264312933389 0.25000000000000 127.600 > 3 37 Te 0.08507013035466 0.15264312933388 0.75000000000000 127.600 > 3 38 Te 0.58507013035466 0.15264312933388 0.75000000000000 127.600 > 3 39 Te 0.08507013035466 0.65264312933389 0.75000000000000 127.600 > 3 40 Te 0.58507013035466 0.65264312933389 0.75000000000000 127.600 > 3 41 Te 0.16492986964534 0.09735687066611 0.00000000000000 127.600 > 4 42 Te 0.66492986964534 0.09735687066611 0.00000000000000 127.600 > 4 43 Te 0.16492986964534 0.59735687066611 0.00000000000000 127.600 > 4 44 Te 0.66492986964534 0.59735687066611 0.00000000000000 127.600 > 4 45 Te 0.16492986964534 0.09735687066611 0.50000000000000 127.600 > 4 46 Te 0.66492986964534 0.09735687066611 0.50000000000000 127.600 > 4 47 Te 0.16492986964534 0.59735687066611 0.50000000000000 127.600 > 4 48 Te 0.66492986964534 0.59735687066611 0.50000000000000 127.600 > 4 49 Te 0.15264312933388 0.41492986964534 0.25000000000000 127.600 > 5 50 Te 0.65264312933389 0.41492986964534 0.25000000000000 127.600 > 5 51 Te 0.15264312933388 0.91492986964534 0.25000000000000 127.600 > 5 52 Te 0.65264312933389 0.91492986964534 0.25000000000000 127.600 > 5 53 Te 0.15264312933388 0.41492986964534 0.75000000000000 127.600 > 5 54 Te 0.65264312933389 0.41492986964534 0.75000000000000 127.600 > 5 55 Te 0.15264312933388 0.91492986964534 0.75000000000000 127.600 > 5 56 Te 0.65264312933389 0.91492986964534 0.75000000000000 127.600 > 5 57 Te 0.09735687066611 0.33507013035466 0.00000000000000 127.600 > 6 58 Te 0.59735687066611 0.33507013035466 0.00000000000000 127.600 > 6 59 Te 0.09735687066611 0.83507013035466 0.00000000000000 127.600 > 6 60 Te 0.59735687066611 0.83507013035466 0.00000000000000 127.600 > 6 61 Te 0.09735687066611 0.33507013035466 0.50000000000000 127.600 > 6 62 Te 0.59735687066611 0.33507013035466 0.50000000000000 127.600 > 6 63 Te 0.09735687066611 0.83507013035466 0.50000000000000 127.600 > 6 64 Te 0.59735687066611 0.83507013035466 0.50000000000000 127.600 > 6 *65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 7 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 7 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 7 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 7 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 7 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 7 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 7 73 Te 0.33507013035466 0.40264312933389 0.00000000000000 127.600 > 3 74 Te 0.83507013035466 0.40264312933389 0.00000000000000 127.600 > 3 75 Te 0.33507013035466 0.90264312933389 0.00000000000000 127.600 > 3 76 Te 0.83507013035466 0.90264312933389 0.00000000000000 127.600 > 3 77 Te 0.33507013035466 0.40264312933389 0.50000000000000 127.600 > 3 78 Te 0.83507013035466 0.40264312933389 0.50000000000000 127.600 > 3 79 Te 0.33507013035466 0.90264312933389 0.50000000000000 127.600 > 3 80 Te 0.83507013035466 0.90264312933389 0.50000000000000 127.600 > 3 81 Te 0.41492986964534 0.34735687066611 0.25000000000000 127.600 > 4 82 Te 0.91492986964534 0.34735687066611 0.25000000000000 127.600 > 4 83 Te 0.41492986964534 0.84735687066611 0.25000000000000 127.600 > 4 84 Te 0.91492986964534 0.84735687066611 0.25000000000000 127.600 > 4 85 Te 0.41492986964534 0.34735687066611 0.75000000000000 127.600 > 4 86 Te 0.91492986964534 0.34735687066611 0.75000000000000 127.600 > 4 87 Te 0.41492986964534 0.84735687066611 0.75000000000000 127.600 > 4 88 Te 0.91492986964534 0.84735687066611 0.75000000000000 127.600 > 4 89 Te 0.40264312933389 0.16492986964534 0.00000000000000 127.600 > 5 90 Te 0.90264312933389 0.16492986964534 0.00000000000000 127.600 > 5 91 Te 0.40264312933389 0.66492986964534 0.00000000000000 127.600 > 5 92 Te 0.90264312933389 0.66492986964534 0.00000000000000 127.600 > 5 93 Te 0.40264312933389 0.16492986964534 0.50000000000000 127.600 > 5 94 Te 0.90264312933389 0.16492986964534 0.50000000000000 127.600 > 5 95 Te 0.40264312933389 0.66492986964534 0.50000000000000 127.600 > 5 96 Te 0.90264312933389 0.66492986964534 0.50000000000000 127.600 > 5 97 Te 0.34735687066611 0.08507013035466 0.25000000000000 127.600 > 6 98 Te 0.84735687066611 0.08507013035466 0.25000000000000 127.600 > 6 99 Te 0.34735687066611 0.58507013035466 0.25000000000000 127.600 > 6 100 Te 0.84735687066611 0.58507013035466 0.25000000000000 127.600 > 6 101 Te 0.34735687066611 0.08507013035466 0.75000000000000 127.600 > 6 102 Te 0.84735687066611 0.08507013035466 0.75000000000000 127.600 > 6 103 Te 0.34735687066611 0.58507013035466 0.75000000000000 127.600 > 6 104 Te 0.84735687066611 0.58507013035466 0.75000000000000 127.600 > 6 105 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 7 106 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 7 107 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 7 108 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 7 109 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 7 110 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 7 111 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 7 112 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.6964455 -0.0000167 0.0000000 0.0000167 20.6964455 0.0000000 0.0000000 0.0000000 13.5256369 -------------------------- Born effective charges -------------------------- 1 Ga 2.5987925 -1.2007220 0.0000000 1.2007220 2.5987925 0.0000000 0.0000000 0.0000000 3.5279536 2 Ga 2.5987925 -1.2007220 0.0000000 1.2007220 2.5987925 0.0000000 0.0000000 0.0000000 3.5279536 3 Te -3.7528281 0.5371156 0.0000000 -0.0788658 -1.4424012 0.0000000 0.0000000 0.0000000 -1.4556087 4 Te -3.7528281 0.5371156 0.0000000 -0.0788658 -1.4424012 0.0000000 0.0000000 0.0000000 -1.4556087 5 Te -1.4424012 0.0788658 0.0000000 -0.5371156 -3.7528281 0.0000000 0.0000000 0.0000000 -1.4556087 6 Te -1.4424012 0.0788658 0.0000000 -0.5371156 -3.7528281 0.0000000 0.0000000 0.0000000 -1.4556087 7 Te 5.1928737 1.1694812 0.0000000 -1.1694812 5.1928737 0.0000000 0.0000000 0.0000000 -1.2334723 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4782/4782 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 513 Number of blocks in projector: 513 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (513, 503), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (86, 83), data: True |-- (123, 120), data: True |-- (136, 136), data: True |-- (164, 160), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.425 Solver_block: 160 / 160 - Time: 0.296 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.734 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4782/4782 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 513 Number of blocks in projector: 513 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (513, 503), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (86, 83), data: True |-- (123, 120), data: True |-- (136, 136), data: True |-- (164, 160), 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 19:08:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:08:27]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.929376815000000 3.929376815000000 3.405790270000000 b 3.929376815000000 -3.929376815000000 3.405790270000000 c 3.929376815000000 3.929376815000000 -3.405790270000000 Atomic positions (fractional): 1 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Te 0.80528625866777 0.67014026070931 0.47542651937708 127.600 4 Te 0.19471374133223 0.32985973929069 0.52457348062292 127.600 5 Te 0.32985973929069 0.80528625866777 0.13514599795846 127.600 6 Te 0.67014026070931 0.19471374133223 0.86485400204154 127.600 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.717507260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.717507260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.623161079999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.37500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.37500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.37500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.37500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.87500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.87500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.87500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.87500000000000 69.723 > 1 9 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 10 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 11 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 12 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 13 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 14 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 15 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 16 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.12500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.12500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.12500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.12500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.62500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.62500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.62500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.62500000000000 69.723 > 1 25 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 26 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 27 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 28 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 29 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 30 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 31 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 32 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 33 Te 0.08507013035466 0.15264312933388 0.25000000000000 127.600 > 33 34 Te 0.58507013035466 0.15264312933388 0.25000000000000 127.600 > 33 35 Te 0.08507013035466 0.65264312933389 0.25000000000000 127.600 > 33 36 Te 0.58507013035466 0.65264312933389 0.25000000000000 127.600 > 33 37 Te 0.08507013035466 0.15264312933388 0.75000000000000 127.600 > 33 38 Te 0.58507013035466 0.15264312933388 0.75000000000000 127.600 > 33 39 Te 0.08507013035466 0.65264312933389 0.75000000000000 127.600 > 33 40 Te 0.58507013035466 0.65264312933389 0.75000000000000 127.600 > 33 41 Te 0.16492986964534 0.09735687066611 0.00000000000000 127.600 > 41 42 Te 0.66492986964534 0.09735687066611 0.00000000000000 127.600 > 41 43 Te 0.16492986964534 0.59735687066611 0.00000000000000 127.600 > 41 44 Te 0.66492986964534 0.59735687066611 0.00000000000000 127.600 > 41 45 Te 0.16492986964534 0.09735687066611 0.50000000000000 127.600 > 41 46 Te 0.66492986964534 0.09735687066611 0.50000000000000 127.600 > 41 47 Te 0.16492986964534 0.59735687066611 0.50000000000000 127.600 > 41 48 Te 0.66492986964534 0.59735687066611 0.50000000000000 127.600 > 41 49 Te 0.15264312933388 0.41492986964534 0.25000000000000 127.600 > 49 50 Te 0.65264312933389 0.41492986964534 0.25000000000000 127.600 > 49 51 Te 0.15264312933388 0.91492986964534 0.25000000000000 127.600 > 49 52 Te 0.65264312933389 0.91492986964534 0.25000000000000 127.600 > 49 53 Te 0.15264312933388 0.41492986964534 0.75000000000000 127.600 > 49 54 Te 0.65264312933389 0.41492986964534 0.75000000000000 127.600 > 49 55 Te 0.15264312933388 0.91492986964534 0.75000000000000 127.600 > 49 56 Te 0.65264312933389 0.91492986964534 0.75000000000000 127.600 > 49 57 Te 0.09735687066611 0.33507013035466 0.00000000000000 127.600 > 57 58 Te 0.59735687066611 0.33507013035466 0.00000000000000 127.600 > 57 59 Te 0.09735687066611 0.83507013035466 0.00000000000000 127.600 > 57 60 Te 0.59735687066611 0.83507013035466 0.00000000000000 127.600 > 57 61 Te 0.09735687066611 0.33507013035466 0.50000000000000 127.600 > 57 62 Te 0.59735687066611 0.33507013035466 0.50000000000000 127.600 > 57 63 Te 0.09735687066611 0.83507013035466 0.50000000000000 127.600 > 57 64 Te 0.59735687066611 0.83507013035466 0.50000000000000 127.600 > 57 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.33507013035466 0.40264312933389 0.00000000000000 127.600 > 33 74 Te 0.83507013035466 0.40264312933389 0.00000000000000 127.600 > 33 75 Te 0.33507013035466 0.90264312933389 0.00000000000000 127.600 > 33 76 Te 0.83507013035466 0.90264312933389 0.00000000000000 127.600 > 33 77 Te 0.33507013035466 0.40264312933389 0.50000000000000 127.600 > 33 78 Te 0.83507013035466 0.40264312933389 0.50000000000000 127.600 > 33 79 Te 0.33507013035466 0.90264312933389 0.50000000000000 127.600 > 33 80 Te 0.83507013035466 0.90264312933389 0.50000000000000 127.600 > 33 81 Te 0.41492986964534 0.34735687066611 0.25000000000000 127.600 > 41 82 Te 0.91492986964534 0.34735687066611 0.25000000000000 127.600 > 41 83 Te 0.41492986964534 0.84735687066611 0.25000000000000 127.600 > 41 84 Te 0.91492986964534 0.84735687066611 0.25000000000000 127.600 > 41 85 Te 0.41492986964534 0.34735687066611 0.75000000000000 127.600 > 41 86 Te 0.91492986964534 0.34735687066611 0.75000000000000 127.600 > 41 87 Te 0.41492986964534 0.84735687066611 0.75000000000000 127.600 > 41 88 Te 0.91492986964534 0.84735687066611 0.75000000000000 127.600 > 41 89 Te 0.40264312933389 0.16492986964534 0.00000000000000 127.600 > 49 90 Te 0.90264312933389 0.16492986964534 0.00000000000000 127.600 > 49 91 Te 0.40264312933389 0.66492986964534 0.00000000000000 127.600 > 49 92 Te 0.90264312933389 0.66492986964534 0.00000000000000 127.600 > 49 93 Te 0.40264312933389 0.16492986964534 0.50000000000000 127.600 > 49 94 Te 0.90264312933389 0.16492986964534 0.50000000000000 127.600 > 49 95 Te 0.40264312933389 0.66492986964534 0.50000000000000 127.600 > 49 96 Te 0.90264312933389 0.66492986964534 0.50000000000000 127.600 > 49 97 Te 0.34735687066611 0.08507013035466 0.25000000000000 127.600 > 57 98 Te 0.84735687066611 0.08507013035466 0.25000000000000 127.600 > 57 99 Te 0.34735687066611 0.58507013035466 0.25000000000000 127.600 > 57 100 Te 0.84735687066611 0.58507013035466 0.25000000000000 127.600 > 57 101 Te 0.34735687066611 0.08507013035466 0.75000000000000 127.600 > 57 102 Te 0.84735687066611 0.08507013035466 0.75000000000000 127.600 > 57 103 Te 0.34735687066611 0.58507013035466 0.75000000000000 127.600 > 57 104 Te 0.84735687066611 0.58507013035466 0.75000000000000 127.600 > 57 105 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 65 106 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 65 107 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 65 108 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 65 109 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 65 110 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 65 111 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 65 112 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.6964455 -0.0000167 0.0000000 0.0000167 20.6964455 0.0000000 0.0000000 0.0000000 13.5256369 -------------------------- Born effective charges -------------------------- 1 Ga 2.5987925 -1.2007220 0.0000000 1.2007220 2.5987925 0.0000000 0.0000000 0.0000000 3.5279536 2 Ga 2.5987925 -1.2007220 0.0000000 1.2007220 2.5987925 0.0000000 0.0000000 0.0000000 3.5279536 3 Te -3.7528281 0.5371156 0.0000000 -0.0788658 -1.4424012 0.0000000 0.0000000 0.0000000 -1.4556087 4 Te -3.7528281 0.5371156 0.0000000 -0.0788658 -1.4424012 0.0000000 0.0000000 0.0000000 -1.4556087 5 Te -1.4424012 0.0788658 0.0000000 -0.5371156 -3.7528281 0.0000000 0.0000000 0.0000000 -1.4556087 6 Te -1.4424012 0.0788658 0.0000000 -0.5371156 -3.7528281 0.0000000 0.0000000 0.0000000 -1.4556087 7 Te 5.1928737 1.1694812 0.0000000 -1.1694812 5.1928737 0.0000000 0.0000000 0.0000000 -1.2334723 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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: 0.00000008 (yyy) 0.00000008 (yyy) 0.00000008 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:08:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:08:35]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.929376815000000 3.929376815000000 3.405790270000000 b 3.929376815000000 -3.929376815000000 3.405790270000000 c 3.929376815000000 3.929376815000000 -3.405790270000000 Atomic positions (fractional): 1 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Te 0.80528625866777 0.67014026070931 0.47542651937708 127.600 4 Te 0.19471374133223 0.32985973929069 0.52457348062292 127.600 5 Te 0.32985973929069 0.80528625866777 0.13514599795846 127.600 6 Te 0.67014026070931 0.19471374133223 0.86485400204154 127.600 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.717507260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.717507260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.623161079999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.37500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.37500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.37500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.37500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.87500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.87500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.87500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.87500000000000 69.723 > 1 9 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 10 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 11 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 12 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 13 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 14 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 15 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 16 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.12500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.12500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.12500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.12500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.62500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.62500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.62500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.62500000000000 69.723 > 1 25 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 26 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 27 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 28 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 29 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 30 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 31 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 32 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 33 Te 0.08507013035466 0.15264312933388 0.25000000000000 127.600 > 33 34 Te 0.58507013035466 0.15264312933388 0.25000000000000 127.600 > 33 35 Te 0.08507013035466 0.65264312933389 0.25000000000000 127.600 > 33 36 Te 0.58507013035466 0.65264312933389 0.25000000000000 127.600 > 33 37 Te 0.08507013035466 0.15264312933388 0.75000000000000 127.600 > 33 38 Te 0.58507013035466 0.15264312933388 0.75000000000000 127.600 > 33 39 Te 0.08507013035466 0.65264312933389 0.75000000000000 127.600 > 33 40 Te 0.58507013035466 0.65264312933389 0.75000000000000 127.600 > 33 41 Te 0.16492986964534 0.09735687066611 0.00000000000000 127.600 > 41 42 Te 0.66492986964534 0.09735687066611 0.00000000000000 127.600 > 41 43 Te 0.16492986964534 0.59735687066611 0.00000000000000 127.600 > 41 44 Te 0.66492986964534 0.59735687066611 0.00000000000000 127.600 > 41 45 Te 0.16492986964534 0.09735687066611 0.50000000000000 127.600 > 41 46 Te 0.66492986964534 0.09735687066611 0.50000000000000 127.600 > 41 47 Te 0.16492986964534 0.59735687066611 0.50000000000000 127.600 > 41 48 Te 0.66492986964534 0.59735687066611 0.50000000000000 127.600 > 41 49 Te 0.15264312933388 0.41492986964534 0.25000000000000 127.600 > 49 50 Te 0.65264312933389 0.41492986964534 0.25000000000000 127.600 > 49 51 Te 0.15264312933388 0.91492986964534 0.25000000000000 127.600 > 49 52 Te 0.65264312933389 0.91492986964534 0.25000000000000 127.600 > 49 53 Te 0.15264312933388 0.41492986964534 0.75000000000000 127.600 > 49 54 Te 0.65264312933389 0.41492986964534 0.75000000000000 127.600 > 49 55 Te 0.15264312933388 0.91492986964534 0.75000000000000 127.600 > 49 56 Te 0.65264312933389 0.91492986964534 0.75000000000000 127.600 > 49 57 Te 0.09735687066611 0.33507013035466 0.00000000000000 127.600 > 57 58 Te 0.59735687066611 0.33507013035466 0.00000000000000 127.600 > 57 59 Te 0.09735687066611 0.83507013035466 0.00000000000000 127.600 > 57 60 Te 0.59735687066611 0.83507013035466 0.00000000000000 127.600 > 57 61 Te 0.09735687066611 0.33507013035466 0.50000000000000 127.600 > 57 62 Te 0.59735687066611 0.33507013035466 0.50000000000000 127.600 > 57 63 Te 0.09735687066611 0.83507013035466 0.50000000000000 127.600 > 57 64 Te 0.59735687066611 0.83507013035466 0.50000000000000 127.600 > 57 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.33507013035466 0.40264312933389 0.00000000000000 127.600 > 33 74 Te 0.83507013035466 0.40264312933389 0.00000000000000 127.600 > 33 75 Te 0.33507013035466 0.90264312933389 0.00000000000000 127.600 > 33 76 Te 0.83507013035466 0.90264312933389 0.00000000000000 127.600 > 33 77 Te 0.33507013035466 0.40264312933389 0.50000000000000 127.600 > 33 78 Te 0.83507013035466 0.40264312933389 0.50000000000000 127.600 > 33 79 Te 0.33507013035466 0.90264312933389 0.50000000000000 127.600 > 33 80 Te 0.83507013035466 0.90264312933389 0.50000000000000 127.600 > 33 81 Te 0.41492986964534 0.34735687066611 0.25000000000000 127.600 > 41 82 Te 0.91492986964534 0.34735687066611 0.25000000000000 127.600 > 41 83 Te 0.41492986964534 0.84735687066611 0.25000000000000 127.600 > 41 84 Te 0.91492986964534 0.84735687066611 0.25000000000000 127.600 > 41 85 Te 0.41492986964534 0.34735687066611 0.75000000000000 127.600 > 41 86 Te 0.91492986964534 0.34735687066611 0.75000000000000 127.600 > 41 87 Te 0.41492986964534 0.84735687066611 0.75000000000000 127.600 > 41 88 Te 0.91492986964534 0.84735687066611 0.75000000000000 127.600 > 41 89 Te 0.40264312933389 0.16492986964534 0.00000000000000 127.600 > 49 90 Te 0.90264312933389 0.16492986964534 0.00000000000000 127.600 > 49 91 Te 0.40264312933389 0.66492986964534 0.00000000000000 127.600 > 49 92 Te 0.90264312933389 0.66492986964534 0.00000000000000 127.600 > 49 93 Te 0.40264312933389 0.16492986964534 0.50000000000000 127.600 > 49 94 Te 0.90264312933389 0.16492986964534 0.50000000000000 127.600 > 49 95 Te 0.40264312933389 0.66492986964534 0.50000000000000 127.600 > 49 96 Te 0.90264312933389 0.66492986964534 0.50000000000000 127.600 > 49 97 Te 0.34735687066611 0.08507013035466 0.25000000000000 127.600 > 57 98 Te 0.84735687066611 0.08507013035466 0.25000000000000 127.600 > 57 99 Te 0.34735687066611 0.58507013035466 0.25000000000000 127.600 > 57 100 Te 0.84735687066611 0.58507013035466 0.25000000000000 127.600 > 57 101 Te 0.34735687066611 0.08507013035466 0.75000000000000 127.600 > 57 102 Te 0.84735687066611 0.08507013035466 0.75000000000000 127.600 > 57 103 Te 0.34735687066611 0.58507013035466 0.75000000000000 127.600 > 57 104 Te 0.84735687066611 0.58507013035466 0.75000000000000 127.600 > 57 105 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 65 106 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 65 107 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 65 108 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 65 109 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 65 110 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 65 111 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 65 112 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 20.6964455 -0.0000167 0.0000000 0.0000167 20.6964455 0.0000000 0.0000000 0.0000000 13.5256369 -------------------------- Born effective charges -------------------------- 1 Ga 2.5987925 -1.2007220 0.0000000 1.2007220 2.5987925 0.0000000 0.0000000 0.0000000 3.5279536 2 Ga 2.5987925 -1.2007220 0.0000000 1.2007220 2.5987925 0.0000000 0.0000000 0.0000000 3.5279536 3 Te -3.7528281 0.5371156 0.0000000 -0.0788658 -1.4424012 0.0000000 0.0000000 0.0000000 -1.4556087 4 Te -3.7528281 0.5371156 0.0000000 -0.0788658 -1.4424012 0.0000000 0.0000000 0.0000000 -1.4556087 5 Te -1.4424012 0.0788658 0.0000000 -0.5371156 -3.7528281 0.0000000 0.0000000 0.0000000 -1.4556087 6 Te -1.4424012 0.0788658 0.0000000 -0.5371156 -3.7528281 0.0000000 0.0000000 0.0000000 -1.4556087 7 Te 5.1928737 1.1694812 0.0000000 -1.1694812 5.1928737 0.0000000 0.0000000 0.0000000 -1.2334723 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (yyy) 0.00000008 (yyy) 0.00000008 (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 ... Generalized regular grid: [ 1 6 84 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 7 7 0 ] 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: 0.70, Number of G-points: 297, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 10.274 11.057 0.000) 15.093 0.501 ( 5.725 16.220 0.000) 17.200 0.753 ( 17.310 13.261 0.000) 21.806 1.776 ( -0.517 -3.419 0.000) 3.458 1.816 ( -8.677 -4.311 -0.000) 9.690 1.818 ( -1.302 1.225 -0.000) 1.788 1.896 ( -0.999 -7.371 0.000) 7.439 2.571 ( 0.068 0.221 0.000) 0.231 2.662 ( -0.798 -1.798 -0.000) 1.967 2.962 ( 3.237 2.817 0.000) 4.291 3.204 ( -0.053 -4.441 0.000) 4.442 3.287 ( -0.956 -1.036 -0.000) 1.410 3.506 ( 6.324 -3.189 0.000) 7.083 3.793 ( -9.283 6.153 -0.000) 11.137 4.006 ( -0.372 0.135 -0.000) 0.396 5.098 ( 0.755 0.749 0.000) 1.063 5.109 ( 1.216 1.240 0.000) 1.737 5.660 ( -0.693 -0.698 -0.000) 0.983 5.824 ( 6.373 -0.556 0.000) 6.397 6.069 ( -0.924 4.774 -0.000) 4.862 6.833 ( -1.611 -1.837 -0.000) 2.444 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -1.611 12.453 -0.000) 12.557 0.882 ( 7.327 9.500 0.000) 11.997 1.181 ( 5.269 4.847 0.000) 7.159 1.654 ( -1.487 -5.733 0.000) 5.923 1.680 ( -2.185 -1.487 -0.000) 2.643 1.693 ( 3.316 -6.625 0.000) 7.409 1.813 ( -1.448 1.127 -0.000) 1.835 2.581 ( 0.063 0.466 -0.000) 0.470 2.624 ( -0.182 -0.588 -0.000) 0.615 3.077 ( 2.569 2.155 0.000) 3.353 3.124 ( 0.093 -3.165 0.000) 3.166 3.251 ( -0.414 -0.663 -0.000) 0.782 3.491 ( 1.738 -5.244 0.000) 5.525 3.764 ( -6.511 6.377 -0.000) 9.113 4.002 ( 0.403 -0.179 0.000) 0.441 5.130 ( 0.499 0.743 0.000) 0.895 5.165 ( 1.268 1.084 0.000) 1.668 5.629 ( -0.635 -0.652 -0.000) 0.911 5.932 ( 4.691 -1.021 0.000) 4.801 6.178 ( -0.113 5.535 -0.000) 5.536 6.749 ( -1.475 -2.417 -0.000) 2.832 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 0.000 -0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 -0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 -0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.614 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/80) ======================= q-point: ( 0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 3.559 8.927 12.350) 15.649 0.584 ( -1.507 12.353 12.703) 17.783 0.813 ( -0.370 11.701 22.866) 25.689 1.721 ( -0.691 -2.277 -5.062) 5.593 1.755 ( 0.644 0.601 -5.654) 5.722 1.898 ( 0.665 -9.362 1.697) 9.537 2.001 ( -1.194 -1.582 1.576) 2.532 2.598 ( 0.162 -1.374 1.819) 2.286 2.609 ( -0.237 -0.449 -7.506) 7.523 2.929 ( -0.135 3.613 0.465) 3.645 3.154 ( -0.090 -0.903 -6.737) 6.797 3.275 ( -4.855 -1.526 -0.292) 5.098 3.467 ( 1.229 -2.043 1.708) 2.933 3.686 ( 4.037 10.164 -6.348) 12.645 3.969 ( -0.061 -0.473 -2.860) 2.900 5.079 ( -0.006 0.364 -0.227) 0.429 5.104 ( 0.002 2.211 -0.050) 2.212 5.778 ( 1.074 0.432 4.396) 4.546 5.804 ( -2.604 2.582 2.713) 4.562 6.123 ( 1.271 -3.841 5.890) 7.146 6.809 ( -0.062 -1.518 -4.306) 4.566 ======================= Grid point 8 (6/80) ======================= q-point: ( 0.15 -0.01 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 5.991 9.711 9.292) 14.715 0.916 ( 6.648 12.831 4.400) 15.106 1.122 ( 2.004 9.100 7.842) 12.179 1.625 ( 0.159 -5.500 -0.916) 5.578 1.709 ( -0.366 -7.393 1.775) 7.612 1.720 ( -3.242 -1.913 -3.826) 5.367 1.872 ( -4.194 -0.421 1.560) 4.495 2.565 ( 0.491 -1.419 -1.868) 2.397 2.601 ( -2.158 2.206 -3.947) 5.010 3.022 ( 2.422 1.849 -0.117) 3.050 3.108 ( -0.635 -1.278 -1.349) 1.964 3.210 ( 0.981 -1.383 -2.276) 2.838 3.475 ( 3.841 -3.684 3.804) 6.542 3.814 ( -2.179 1.959 -4.824) 5.644 3.960 ( 0.006 -0.395 -3.649) 3.670 5.103 ( 1.181 0.388 -0.284) 1.275 5.157 ( 0.381 1.912 0.566) 2.030 5.750 ( -1.260 -1.588 8.964) 9.190 5.860 ( 3.248 1.895 1.821) 4.178 6.166 ( -0.100 4.285 -1.284) 4.474 6.749 ( -2.138 -1.438 -4.069) 4.816 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.15 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -5.372 1.521 2.312) 6.043 1.183 ( 3.058 5.528 8.583) 10.657 1.346 ( 5.169 9.515 1.396) 10.918 1.476 ( -0.824 -6.678 -0.043) 6.728 1.543 ( -2.093 -3.821 -0.599) 4.398 1.734 ( 1.864 1.434 -0.156) 2.357 1.818 ( -1.488 -0.376 -0.112) 1.539 2.559 ( 1.659 -1.682 -1.977) 3.081 2.614 ( -2.703 3.465 -2.963) 5.300 3.060 ( 2.135 -2.697 0.062) 3.441 3.121 ( 1.875 1.005 -0.020) 2.128 3.223 ( -0.877 2.160 -1.589) 2.821 3.465 ( 1.215 -1.753 2.963) 3.651 3.756 ( -2.443 -2.149 -3.459) 4.749 3.965 ( 0.849 0.151 -3.056) 3.175 5.132 ( 0.513 0.293 -0.552) 0.808 5.189 ( 0.605 0.083 0.530) 0.809 5.708 ( -0.694 -0.342 7.851) 7.889 5.964 ( 2.549 1.568 1.834) 3.509 6.225 ( -0.076 0.361 -2.003) 2.037 6.688 ( -2.409 1.010 -3.798) 4.609 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.15 -0.01 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.737 -6.571 4.321) 8.054 1.143 ( -5.781 -4.835 8.425) 11.304 1.303 ( -3.964 -2.289 3.452) 5.734 1.594 ( 1.789 5.935 -1.733) 6.436 1.629 ( 2.417 4.803 -1.637) 5.620 1.742 ( 0.187 -0.344 -0.589) 0.707 1.790 ( -0.382 0.136 0.138) 0.428 2.552 ( 1.529 -2.124 -2.220) 3.432 2.616 ( -3.214 2.623 -2.859) 5.038 3.064 ( 1.774 -1.343 -1.133) 2.497 3.147 ( 0.161 -0.743 0.671) 1.014 3.246 ( -1.965 3.169 -0.805) 3.815 3.503 ( 2.030 2.364 0.978) 3.266 3.648 ( 1.304 -6.571 -1.327) 6.830 3.976 ( -0.105 -0.175 -3.013) 3.020 5.131 ( -0.220 -0.573 -0.287) 0.677 5.188 ( -0.150 -0.590 0.290) 0.674 5.706 ( 0.324 0.607 7.765) 7.795 6.020 ( -1.269 2.222 1.605) 3.020 6.164 ( -0.551 -4.953 -1.833) 5.310 6.701 ( -1.024 3.269 -3.869) 5.167 ======================= Grid point 11 (9/80) ======================= q-point: ( 0.15 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -3.708 -7.486 7.417) 11.172 0.876 ( -9.135 -4.388 11.549) 15.365 1.138 ( -9.218 -2.903 6.451) 11.619 1.643 ( 3.523 -0.950 -0.148) 3.652 1.722 ( 0.082 3.366 -3.478) 4.841 1.769 ( 3.179 -2.010 -0.646) 3.816 1.899 ( 1.129 6.690 1.131) 6.879 2.556 ( 1.951 -0.494 -2.273) 3.036 2.605 ( -2.165 2.041 -4.182) 5.133 3.024 ( -2.034 -1.877 -1.207) 3.019 3.139 ( -0.887 0.940 -2.760) 3.048 3.306 ( -0.292 3.706 1.429) 3.983 3.498 ( 7.434 -13.236 -2.315) 15.357 3.645 ( -0.918 6.333 0.535) 6.421 3.966 ( -0.016 -0.268 -3.088) 3.099 5.105 ( -0.346 -1.195 0.034) 1.245 5.155 ( -1.921 -0.363 0.291) 1.976 5.743 ( 1.371 0.835 8.466) 8.617 5.967 ( -4.365 -2.959 0.590) 5.306 6.069 ( -1.233 0.488 -0.075) 1.328 6.759 ( 0.765 2.081 -4.106) 4.666 ======================= Grid point 13 (10/80) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 3.683 3.742 5.400) 7.532 1.017 ( -0.788 7.380 8.085) 10.975 1.337 ( -0.557 2.701 8.737) 9.162 1.635 ( 1.976 0.565 -1.848) 2.764 1.673 ( -2.443 0.493 1.181) 2.758 1.745 ( 0.265 -5.804 1.852) 6.099 1.982 ( -1.392 -2.186 0.395) 2.622 2.399 ( 0.699 0.652 -11.523) 11.562 2.601 ( -0.010 -1.132 1.026) 1.527 2.975 ( 0.363 0.431 -1.113) 1.247 3.095 ( -0.750 3.245 -1.214) 3.545 3.241 ( -5.100 -1.184 0.709) 5.284 3.427 ( 3.818 -1.647 -0.914) 4.257 3.734 ( 1.994 0.664 -0.277) 2.120 3.878 ( -0.489 -0.594 -4.105) 4.176 5.094 ( -0.340 0.748 0.562) 0.996 5.158 ( 0.314 2.227 0.204) 2.259 5.872 ( -1.337 2.534 0.989) 3.031 5.952 ( 0.101 1.738 6.152) 6.394 6.172 ( 1.393 -2.886 5.086) 6.011 6.655 ( -0.321 -0.412 -7.498) 7.516 ======================= Grid point 14 (11/80) ======================= q-point: ( 0.31 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 10.648 2.095 -0.883) 10.888 1.199 ( 1.014 6.404 1.911) 6.759 1.300 ( -1.577 -0.202 3.879) 4.192 1.588 ( -2.297 -1.484 2.698) 3.842 1.613 ( -3.107 -2.855 0.066) 4.220 1.746 ( 1.778 1.562 6.758) 7.160 1.877 ( -3.501 -0.792 0.355) 3.607 2.412 ( 1.257 -1.084 -8.883) 9.037 2.610 ( -1.786 3.542 -1.948) 4.420 3.000 ( 2.383 -1.458 -0.738) 2.890 3.111 ( 0.089 -0.052 1.040) 1.045 3.225 ( -0.175 3.158 0.893) 3.287 3.456 ( 2.223 -1.493 -0.773) 2.787 3.729 ( -0.358 -2.581 -1.050) 2.809 3.870 ( 0.260 0.420 -4.288) 4.317 5.114 ( 0.518 0.724 0.268) 0.930 5.191 ( 0.116 0.153 0.189) 0.269 5.921 ( 0.412 0.763 5.275) 5.345 5.954 ( 1.536 0.203 6.913) 7.085 6.174 ( 0.483 -0.656 -1.805) 1.980 6.633 ( -2.918 1.972 -7.063) 7.893 ======================= Grid point 15 (12/80) ======================= q-point: ( 0.31 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -2.844 -5.234 3.823) 7.078 1.296 ( 3.874 -2.336 -0.159) 4.526 1.460 ( -2.420 0.012 -0.868) 2.570 1.498 ( 3.102 3.715 0.618) 4.879 1.598 ( -0.186 4.730 6.135) 7.748 1.748 ( -1.559 -1.220 1.893) 2.739 1.815 ( -1.201 0.366 0.814) 1.496 2.412 ( 1.838 -2.263 -7.554) 8.097 2.637 ( -3.643 3.553 -2.463) 5.654 3.006 ( 2.802 -2.777 0.358) 3.961 3.125 ( 1.014 -0.083 -0.183) 1.034 3.292 ( -0.952 3.464 0.879) 3.698 3.456 ( 0.333 -1.380 -2.962) 3.284 3.650 ( 0.052 -3.182 2.249) 3.897 3.894 ( 0.238 0.543 -4.187) 4.228 5.135 ( -0.121 0.385 0.219) 0.459 5.183 ( 0.553 -0.839 -0.168) 1.018 5.918 ( -0.624 0.614 11.375) 11.409 6.034 ( 2.621 1.294 1.062) 3.110 6.124 ( -0.089 -4.448 -2.590) 5.148 6.632 ( -3.242 4.062 -7.124) 8.818 ======================= Grid point 17 (13/80) ======================= q-point: ( 0.31 -0.02 -0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -1.241 -5.116 5.490) 7.606 1.192 ( -4.752 -3.068 4.157) 7.019 1.413 ( -4.421 0.681 4.601) 6.417 1.584 ( 1.146 1.114 -2.487) 2.957 1.682 ( 1.777 -1.319 -0.773) 2.344 1.718 ( 0.640 1.060 4.555) 4.720 1.887 ( 2.056 3.939 0.921) 4.538 2.395 ( 0.621 -1.179 -8.550) 8.653 2.610 ( -3.167 1.598 -1.847) 3.999 2.997 ( 0.412 -1.673 -1.374) 2.203 3.143 ( 1.282 -1.081 0.491) 1.748 3.327 ( -1.724 3.667 -0.062) 4.053 3.377 ( 0.210 -6.371 -2.090) 6.709 3.659 ( 2.080 1.643 2.493) 3.638 3.890 ( -0.316 -0.507 -4.083) 4.127 5.121 ( -0.460 -0.702 0.644) 1.058 5.183 ( -0.378 0.077 -0.145) 0.412 5.930 ( 0.132 0.577 10.551) 10.568 6.005 ( -0.608 -5.030 -0.958) 5.156 6.102 ( 0.240 2.320 0.631) 2.417 6.650 ( -1.988 2.557 -7.197) 7.893 ======================= Grid point 19 (14/80) ======================= q-point: ( 0.31 -0.02 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -8.307 3.222 8.533) 12.337 0.907 ( -5.953 9.137 7.753) 13.380 1.288 ( 0.435 -0.274 15.625) 15.633 1.624 ( -0.731 -0.380 -4.893) 4.962 1.661 ( -1.295 2.842 0.989) 3.276 1.899 ( 1.047 -8.306 0.153) 8.373 1.934 ( 8.209 -0.127 0.573) 8.230 2.379 ( -0.165 -0.373 -11.747) 11.754 2.630 ( 1.697 -1.839 2.186) 3.323 2.981 ( -2.747 2.056 1.188) 3.631 3.042 ( 0.259 0.631 -3.546) 3.611 3.279 ( 3.348 2.719 0.402) 4.332 3.463 ( -5.990 1.384 -6.405) 8.878 3.693 ( -0.708 -1.037 3.875) 4.073 3.889 ( 0.542 -0.213 -4.176) 4.216 5.091 ( -0.376 0.976 0.232) 1.071 5.122 ( -2.017 1.445 0.397) 2.512 5.858 ( -0.906 3.476 2.641) 4.459 5.901 ( -4.470 2.710 1.619) 5.473 6.225 ( 4.752 -5.611 9.620) 12.109 6.659 ( 1.617 -1.419 -7.983) 8.268 ======================= Grid point 20 (15/80) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 1.467 0.282 0.302) 1.524 1.218 ( -0.005 1.817 1.185) 2.169 1.420 ( -2.064 -0.139 1.704) 2.680 1.605 ( 1.080 0.219 -1.049) 1.521 1.644 ( -0.458 -0.812 0.147) 0.943 1.893 ( 0.312 0.644 4.527) 4.583 1.961 ( 0.048 -1.838 6.063) 6.336 2.177 ( 0.090 0.602 -10.915) 10.932 2.606 ( 0.016 1.236 -0.452) 1.316 2.954 ( 0.051 -0.154 -0.533) 0.557 3.135 ( -0.318 -0.352 0.431) 0.641 3.260 ( -1.382 1.037 0.111) 1.731 3.385 ( 1.297 -0.088 -0.735) 1.493 3.728 ( 0.907 -1.140 1.338) 1.978 3.801 ( -0.651 0.345 -2.564) 2.668 5.123 ( -0.222 0.342 0.453) 0.609 5.186 ( 0.209 0.203 -0.143) 0.325 5.914 ( -0.465 0.629 -0.273) 0.828 6.088 ( 0.286 1.081 1.181) 1.626 6.216 ( 0.532 -3.220 7.386) 8.074 6.512 ( -0.384 2.182 -7.294) 7.623 ======================= Grid point 21 (16/80) ======================= q-point: (-0.54 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 8.530 -1.511 -2.052) 8.902 1.197 ( 0.249 -5.326 -0.095) 5.332 1.417 ( -0.302 3.485 0.989) 3.635 1.556 ( -1.968 -2.033 -0.461) 2.867 1.679 ( 0.794 4.469 1.875) 4.911 1.891 ( -2.710 0.436 2.046) 3.424 1.922 ( -1.750 -1.117 8.831) 9.072 2.176 ( 1.378 -1.106 -10.993) 11.134 2.654 ( -2.343 4.308 -2.271) 5.405 2.962 ( 2.141 -1.561 0.616) 2.721 3.104 ( 0.412 -1.714 -0.547) 1.846 3.306 ( 2.123 1.499 1.438) 2.970 3.386 ( -0.434 -1.171 -2.756) 3.026 3.715 ( -0.004 -1.015 3.353) 3.503 3.809 ( -0.275 1.351 -3.376) 3.647 5.136 ( 0.631 0.348 0.185) 0.744 5.168 ( -0.185 -1.375 -0.781) 1.592 5.958 ( 3.779 -0.059 -0.476) 3.809 6.060 ( 0.598 -4.253 -1.915) 4.702 6.194 ( -0.707 0.590 11.375) 11.412 6.537 ( -3.776 4.637 -9.003) 10.808 ======================= Grid point 22 (17/80) ======================= q-point: (-0.54 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.031 -7.256 2.209) 7.585 1.216 ( 5.477 -2.168 -2.061) 6.241 1.445 ( -1.122 0.816 -2.392) 2.765 1.549 ( 0.682 2.474 1.369) 2.908 1.737 ( -5.546 -2.670 1.104) 6.254 1.829 ( 1.447 4.355 1.678) 4.887 1.911 ( 0.375 1.229 9.147) 9.237 2.183 ( 1.011 -1.020 -10.192) 10.292 2.650 ( -4.301 2.184 -2.200) 5.301 2.967 ( 1.499 -1.936 0.830) 2.585 3.101 ( 1.851 -0.509 -1.158) 2.242 3.325 ( -0.348 -3.045 -2.930) 4.240 3.371 ( 0.243 1.333 1.404) 1.951 3.700 ( 0.240 -0.093 4.029) 4.037 3.822 ( -0.813 0.401 -3.536) 3.650 5.132 ( 0.056 -0.703 -0.519) 0.876 5.171 ( 0.973 0.252 -0.094) 1.009 5.970 ( 0.424 -4.356 -2.051) 4.833 6.049 ( 4.073 -0.062 -0.665) 4.127 6.185 ( -1.216 0.794 11.685) 11.775 6.546 ( -4.162 3.732 -9.039) 10.628 ======================= Grid point 24 (18/80) ======================= q-point: ( 0.46 -0.04 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -1.911 8.714 -0.291) 8.926 1.161 ( -5.899 1.631 3.621) 7.111 1.390 ( 1.438 -1.832 2.716) 3.577 1.587 ( -0.792 -1.133 -1.648) 2.151 1.741 ( 6.479 2.072 1.011) 6.877 1.844 ( -1.130 -3.806 0.473) 3.999 1.940 ( -0.714 -1.339 9.452) 9.573 2.153 ( -1.158 -0.588 -11.420) 11.494 2.615 ( 2.673 -1.165 1.273) 3.181 2.990 ( -0.109 2.287 -1.303) 2.634 3.078 ( -3.633 0.348 0.919) 3.763 3.262 ( 1.265 1.546 2.873) 3.499 3.424 ( -0.317 0.524 -3.587) 3.639 3.760 ( 0.298 -0.561 2.200) 2.290 3.786 ( 0.274 0.044 -4.068) 4.077 5.113 ( -0.452 0.545 1.002) 1.227 5.172 ( -1.448 0.258 -0.004) 1.471 5.931 ( -1.198 3.931 1.823) 4.496 6.036 ( -4.761 1.129 0.865) 4.969 6.310 ( 5.880 -1.863 7.425) 9.653 6.448 ( 0.064 -3.092 -7.647) 8.248 ======================= Grid point 25 (19/80) ======================= q-point: ( 0.46 -0.04 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -7.995 0.783 3.138) 8.624 1.175 ( -2.208 5.703 2.339) 6.548 1.423 ( 2.373 -0.200 1.260) 2.694 1.555 ( 0.166 0.164 -0.885) 0.915 1.710 ( -1.184 -4.251 -1.519) 4.667 1.909 ( -0.115 -1.282 8.160) 8.261 1.927 ( 5.176 0.999 3.454) 6.303 2.143 ( -0.090 1.362 -11.246) 11.328 2.617 ( 1.236 -2.616 1.385) 3.208 2.976 ( -2.135 0.189 -0.749) 2.271 3.097 ( -0.624 3.993 0.096) 4.042 3.341 ( 1.800 1.163 1.264) 2.488 3.348 ( -3.684 -2.283 -2.530) 5.018 3.736 ( 0.464 -1.267 2.237) 2.612 3.804 ( 0.001 0.433 -3.539) 3.565 5.127 ( -0.485 0.608 0.994) 1.262 5.158 ( -0.307 1.310 -0.003) 1.346 5.951 ( -4.587 1.390 0.298) 4.802 6.020 ( -0.490 4.786 1.930) 5.184 6.300 ( 2.117 -6.522 8.377) 10.826 6.455 ( 2.851 0.392 -8.221) 8.710 ======================= Grid point 26 (20/80) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -1.166 -1.276 -1.339) 2.187 1.143 ( 0.404 -6.027 -3.718) 7.093 1.433 ( 1.523 1.238 -1.782) 2.651 1.582 ( -1.733 -1.926 1.285) 2.892 1.706 ( -0.784 5.274 0.302) 5.341 1.888 ( 1.192 -0.052 -8.050) 8.138 1.981 ( 0.866 0.385 -1.680) 1.929 2.154 ( -0.746 -1.170 11.012) 11.099 2.633 ( 0.113 3.272 -1.859) 3.765 2.956 ( -0.465 0.149 0.772) 0.913 3.084 ( 0.575 -3.858 -0.186) 3.906 3.260 ( 2.188 0.461 -0.968) 2.437 3.395 ( -2.041 -0.134 1.289) 2.418 3.754 ( -0.890 1.264 -1.314) 2.029 3.796 ( 0.635 -0.077 3.200) 3.264 5.112 ( 0.509 -0.638 -0.961) 1.261 5.163 ( -0.474 -1.870 -0.331) 1.957 5.891 ( 0.522 -1.406 -0.978) 1.790 6.019 ( -0.384 -4.950 -1.560) 5.205 6.326 ( -0.264 6.776 -5.406) 8.672 6.489 ( 0.140 -0.120 5.677) 5.680 ======================= Grid point 27 (21/80) ======================= q-point: (-0.38 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 6.418 -3.378 -2.795) 7.773 1.012 ( 5.028 -7.547 -2.560) 9.423 1.442 ( -3.216 1.385 -1.901) 3.985 1.552 ( 2.269 -0.108 1.696) 2.835 1.816 ( 0.966 1.542 -6.470) 6.721 1.890 ( -4.080 2.000 -1.597) 4.817 1.950 ( -3.290 1.365 -2.286) 4.232 2.133 ( 0.730 0.277 10.780) 10.808 2.680 ( -2.830 2.745 -2.653) 4.752 2.976 ( 1.249 -0.105 2.387) 2.696 3.024 ( 1.067 -2.231 -2.340) 3.404 3.295 ( -1.462 -2.697 -1.203) 3.295 3.365 ( 4.550 -0.598 3.090) 5.532 3.766 ( -0.667 1.378 -3.122) 3.477 3.799 ( -0.542 0.034 4.155) 4.190 5.107 ( 0.111 -1.032 -1.199) 1.586 5.133 ( 1.871 -0.982 -0.621) 2.202 5.907 ( 1.188 -3.829 -2.209) 4.577 5.926 ( 4.419 -1.880 -1.152) 4.938 6.440 ( -5.014 5.031 -10.198) 12.428 6.460 ( -1.228 1.305 10.812) 10.960 ======================= Grid point 29 (22/80) ======================= q-point: (-0.38 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.107 7.457 -3.263) 8.141 1.245 ( 1.452 2.385 -0.694) 2.877 1.433 ( 0.696 -1.324 1.788) 2.331 1.556 ( -0.039 -2.179 -0.524) 2.242 1.673 ( 0.462 2.282 0.259) 2.343 1.867 ( -2.050 -2.663 -3.338) 4.736 1.932 ( -0.904 -2.239 -8.183) 8.532 2.179 ( 1.412 0.178 11.292) 11.382 2.592 ( 0.702 -0.712 0.254) 1.031 2.981 ( 0.067 2.313 0.215) 2.324 3.147 ( -0.781 0.767 0.222) 1.117 3.307 ( 0.394 1.371 1.988) 2.447 3.358 ( 0.531 -0.397 -0.883) 1.104 3.714 ( -0.867 -0.050 -2.646) 2.785 3.812 ( 0.279 0.229 3.162) 3.182 5.133 ( 0.054 0.591 -0.193) 0.625 5.178 ( 0.367 -0.461 0.066) 0.593 5.971 ( 0.455 4.554 1.031) 4.692 6.087 ( 1.034 0.197 -1.584) 1.902 6.196 ( -2.931 -1.295 -8.984) 9.539 6.480 ( 2.068 -3.125 8.318) 9.123 ======================= Grid point 30 (23/80) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.640 5.408 -3.272) 6.354 1.258 ( -5.182 0.845 2.841) 5.970 1.409 ( 0.924 -1.673 2.246) 2.949 1.524 ( 0.521 0.072 -1.266) 1.371 1.719 ( -2.758 -3.474 -2.956) 5.330 1.801 ( 4.159 1.569 -0.955) 4.547 1.896 ( 0.989 -0.131 -9.504) 9.556 2.195 ( 0.018 -0.303 12.302) 12.305 2.607 ( 1.593 -1.498 0.755) 2.313 3.015 ( -2.246 2.227 -0.467) 3.197 3.124 ( -1.764 1.671 0.030) 2.430 3.328 ( 0.432 -2.821 -2.613) 3.869 3.369 ( 1.247 0.874 4.511) 4.761 3.717 ( -0.393 1.284 -3.646) 3.885 3.812 ( -0.360 -0.319 3.524) 3.557 5.142 ( 0.095 -0.176 -0.173) 0.265 5.170 ( -0.339 0.440 0.665) 0.866 6.049 ( -3.839 0.177 -0.495) 3.875 6.075 ( -0.838 4.252 1.646) 4.635 6.169 ( 1.390 -0.454 -11.562) 11.654 6.455 ( 3.373 -4.110 9.595) 10.970 ======================= Grid point 31 (24/80) ======================= q-point: (-0.38 -0.05 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -9.420 -0.244 2.176) 9.671 1.233 ( -0.686 -1.408 -1.316) 2.046 1.375 ( 1.413 -0.122 -3.297) 3.589 1.588 ( 2.095 0.608 1.620) 2.717 1.652 ( -1.213 1.824 -2.080) 3.021 1.872 ( 2.740 -1.311 -0.756) 3.130 1.945 ( 1.019 0.638 -10.052) 10.124 2.178 ( 0.125 -0.906 12.354) 12.388 2.592 ( 0.734 -0.942 0.239) 1.218 2.985 ( -2.599 0.590 0.545) 2.721 3.134 ( -0.280 -0.254 -0.956) 1.028 3.260 ( -0.779 -1.716 -2.208) 2.903 3.404 ( -0.344 1.199 3.096) 3.338 3.740 ( -0.227 1.240 -1.229) 1.761 3.792 ( -0.021 -0.494 2.645) 2.691 5.125 ( -0.351 -0.635 -0.697) 1.006 5.186 ( 0.217 0.160 0.548) 0.611 5.952 ( -3.726 -0.678 -0.873) 3.887 6.099 ( -0.800 -0.872 -0.874) 1.471 6.215 ( 0.701 2.911 -7.469) 8.047 6.466 ( 3.510 -1.974 7.886) 8.855 ======================= Grid point 32 (25/80) ======================= q-point: (-0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -1.709 -4.413 -9.007) 10.175 0.825 ( 1.118 -10.064 -9.515) 13.895 1.300 ( 0.047 -0.184 -20.036) 20.037 1.617 ( -0.791 -1.072 5.120) 5.291 1.635 ( 0.899 -2.444 2.641) 3.708 1.922 ( -0.980 9.006 -0.526) 9.075 2.021 ( 1.282 1.416 -0.108) 1.913 2.384 ( -0.256 -0.409 12.431) 12.440 2.652 ( -0.072 2.960 -2.730) 4.028 2.949 ( -0.095 -2.089 -1.461) 2.551 3.046 ( 0.166 -0.657 3.801) 3.861 3.269 ( 3.315 1.031 0.196) 3.478 3.401 ( -2.832 -5.709 4.140) 7.599 3.703 ( -0.508 -0.961 -3.786) 3.939 3.894 ( 0.100 0.704 4.133) 4.194 5.080 ( 0.239 -0.562 -0.409) 0.735 5.104 ( -0.228 -2.489 -0.255) 2.512 5.824 ( 1.021 -1.814 -1.743) 2.715 5.866 ( -0.796 -4.957 -2.147) 5.460 6.295 ( -0.226 7.456 -9.518) 12.093 6.678 ( 0.053 1.302 8.049) 8.154 ======================= Grid point 34 (26/80) ======================= q-point: (-0.23 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 1.299 7.077 -7.253) 10.217 1.080 ( 6.275 4.710 -6.997) 10.512 1.320 ( 3.459 -1.476 -8.760) 9.534 1.609 ( -1.165 -0.693 3.700) 3.940 1.711 ( 1.482 0.521 -4.740) 4.994 1.747 ( -4.812 0.889 1.179) 5.033 1.920 ( -1.133 -6.534 -0.717) 6.670 2.385 ( 0.905 -0.206 11.115) 11.154 2.593 ( -1.086 -0.489 -0.853) 1.465 2.996 ( 0.055 2.186 1.238) 2.513 3.103 ( 4.039 0.058 0.841) 4.126 3.323 ( 0.850 -3.929 -0.523) 4.054 3.420 ( -4.173 7.639 4.129) 9.634 3.684 ( -0.254 -1.807 -2.522) 3.113 3.887 ( 0.018 0.190 4.109) 4.114 5.109 ( 0.694 0.702 -0.517) 1.115 5.159 ( 1.740 0.593 -0.055) 1.839 5.916 ( 1.723 1.269 -5.288) 5.705 5.979 ( 3.102 3.262 -1.085) 4.630 6.118 ( -3.130 -2.730 -6.116) 7.392 6.635 ( -0.452 -2.042 7.595) 7.878 ======================= Grid point 35 (27/80) ======================= q-point: (-0.23 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.319 5.180 -5.870) 7.836 1.293 ( 2.846 6.351 -3.700) 7.882 1.393 ( 3.768 0.395 -3.004) 4.835 1.562 ( -1.515 -2.810 1.819) 3.674 1.625 ( -2.571 -4.928 -4.868) 7.388 1.739 ( -1.086 1.242 -0.327) 1.682 1.795 ( 0.880 -2.936 -0.670) 3.137 2.418 ( 1.134 0.427 9.748) 9.823 2.591 ( 0.682 0.013 0.129) 0.695 3.043 ( -0.655 2.409 0.591) 2.565 3.163 ( -1.258 0.858 -0.661) 1.660 3.244 ( 2.660 -3.647 -0.755) 4.576 3.465 ( -1.304 0.957 4.252) 4.549 3.663 ( -1.036 1.890 -2.594) 3.373 3.898 ( 0.074 0.406 4.041) 4.062 5.128 ( 0.426 -0.098 -0.124) 0.455 5.190 ( 0.034 0.613 0.330) 0.697 5.914 ( -0.387 -0.779 -11.240) 11.273 6.061 ( 0.494 -1.150 -2.100) 2.444 6.120 ( 0.143 4.770 2.068) 5.201 6.584 ( 1.118 -3.092 7.205) 7.920 ======================= Grid point 36 (28/80) ======================= q-point: (-0.23 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 3.375 -0.153 -3.953) 5.200 1.313 ( -7.720 -2.259 1.045) 8.111 1.359 ( -4.825 -5.311 -1.977) 7.442 1.538 ( 2.403 0.432 -3.130) 3.970 1.552 ( 2.483 5.580 -5.337) 8.110 1.756 ( 0.697 -0.346 -2.843) 2.948 1.811 ( 2.340 -0.482 0.352) 2.415 2.423 ( 0.196 -1.180 10.064) 10.135 2.591 ( -0.107 -0.655 0.068) 0.667 3.055 ( -2.092 1.384 0.476) 2.553 3.129 ( -1.988 0.059 -0.962) 2.209 3.221 ( 0.670 -2.564 -1.230) 2.922 3.478 ( 0.443 1.519 2.611) 3.053 3.704 ( 1.306 1.239 0.158) 1.807 3.888 ( -1.231 -0.104 3.995) 4.181 5.123 ( -0.255 -0.496 0.081) 0.564 5.195 ( -0.261 0.021 0.145) 0.299 5.914 ( 0.702 0.333 -10.826) 10.854 6.013 ( -2.996 -0.636 -2.752) 4.118 6.177 ( 0.008 0.040 2.223) 2.224 6.572 ( 2.337 -1.119 7.133) 7.589 ======================= Grid point 37 (29/80) ======================= q-point: (-0.23 -0.06 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -9.124 -6.337 -3.043) 11.518 1.046 ( -3.274 -6.784 -7.490) 10.622 1.301 ( 1.959 -1.090 -6.973) 7.324 1.620 ( 2.285 1.234 1.070) 2.809 1.680 ( -1.592 0.403 -2.649) 3.117 1.757 ( -0.822 5.801 -3.202) 6.677 1.886 ( 6.120 0.272 0.143) 6.128 2.398 ( 0.602 -1.478 11.039) 11.154 2.594 ( 0.453 1.275 -0.790) 1.567 3.015 ( -3.191 0.160 0.790) 3.291 3.075 ( 0.981 -3.399 0.938) 3.660 3.211 ( -1.182 2.208 -1.720) 3.038 3.498 ( -2.544 1.616 2.150) 3.702 3.739 ( 1.671 -1.847 1.015) 2.690 3.874 ( -0.211 0.675 4.288) 4.346 5.100 ( -0.739 -0.537 -0.142) 0.925 5.168 ( -0.568 -1.889 -0.396) 2.012 5.888 ( -2.438 -1.802 -2.505) 3.933 5.965 ( -1.113 -0.385 -7.398) 7.491 6.165 ( 1.657 0.049 -2.824) 3.275 6.626 ( 2.101 1.045 7.538) 7.895 ======================= Grid point 38 (30/80) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 -0.000 -17.146) 17.146 0.390 ( 0.000 -0.000 -17.146) 17.146 0.691 ( 0.000 -0.000 -31.743) 31.743 1.742 ( -0.000 0.000 6.134) 6.134 1.742 ( -0.000 0.000 6.134) 6.134 2.018 ( 0.000 -0.000 -1.452) 1.452 2.018 ( 0.000 -0.000 -1.452) 1.452 2.613 ( -0.000 0.000 8.036) 8.036 2.656 ( 0.000 -0.000 -1.309) 1.309 2.885 ( 0.000 -0.000 -1.069) 1.069 3.168 ( -0.000 0.000 7.440) 7.440 3.291 ( -0.000 0.000 0.434) 0.434 3.291 ( -0.000 0.000 0.434) 0.434 3.563 ( 0.000 -0.000 -7.769) 7.769 3.976 ( -0.000 0.000 2.645) 2.645 5.075 ( -0.000 0.000 0.346) 0.346 5.075 ( -0.000 0.000 0.346) 0.346 5.765 ( 0.000 -0.000 -1.475) 1.475 5.765 ( 0.000 -0.000 -1.475) 1.475 6.265 ( 0.000 -0.000 -4.689) 4.689 6.827 ( -0.000 0.000 4.354) 4.354 ======================= Grid point 39 (31/80) ======================= q-point: (-0.07 -0.07 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 4.501 12.288 -9.921) 16.422 0.686 ( 9.199 7.212 -13.460) 17.827 0.914 ( 9.796 8.588 -15.396) 20.168 1.711 ( -0.573 -2.582 4.139) 4.911 1.741 ( -2.101 -0.164 5.036) 5.460 1.871 ( -5.993 -2.799 -2.195) 6.969 1.917 ( -1.517 -6.780 -1.174) 7.046 2.586 ( -0.589 -1.144 6.601) 6.725 2.590 ( -0.913 -0.449 -0.994) 1.422 2.965 ( 3.014 2.816 -0.375) 4.142 3.135 ( -0.600 -1.257 5.017) 5.207 3.277 ( 2.211 -3.853 0.274) 4.451 3.569 ( 5.373 -5.041 -2.665) 7.835 3.667 ( -5.908 12.041 7.391) 15.313 3.967 ( -0.090 -0.238 3.075) 3.085 5.094 ( 0.780 0.692 0.332) 1.094 5.115 ( 1.377 1.466 -0.322) 2.037 5.770 ( -1.077 -0.193 -6.830) 6.917 5.848 ( 5.536 0.180 -2.426) 6.047 6.086 ( -2.664 1.308 -2.826) 4.098 6.788 ( -1.565 -1.786 4.247) 4.866 ======================= Grid point 40 (32/80) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.934 9.715 -5.207) 11.062 1.016 ( 5.595 8.967 -10.728) 15.060 1.210 ( 5.064 3.751 -2.704) 6.858 1.622 ( -0.837 -5.889 2.167) 6.330 1.664 ( -1.568 -1.516 0.995) 2.398 1.723 ( 1.612 -6.015 -1.996) 6.539 1.807 ( -2.076 1.313 0.657) 2.542 2.565 ( -0.259 0.350 5.490) 5.508 2.583 ( 0.309 0.050 -0.070) 0.320 3.078 ( 0.989 2.738 0.313) 2.928 3.109 ( 1.944 -1.782 1.083) 2.850 3.229 ( 0.456 -2.721 0.904) 2.904 3.529 ( 0.576 -4.137 -2.134) 4.690 3.719 ( -5.274 6.066 3.416) 8.734 3.966 ( 0.615 -0.147 3.092) 3.156 5.124 ( 0.582 0.525 0.506) 0.933 5.173 ( 1.055 1.148 -0.582) 1.664 5.723 ( -1.128 -0.976 -8.248) 8.382 5.955 ( 4.573 -0.841 -2.019) 5.069 6.159 ( -0.176 5.290 1.619) 5.535 6.707 ( -1.414 -2.314 3.969) 4.807 ======================= Grid point 41 (33/80) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 -0.000 -3.091) 3.091 1.222 ( 0.000 0.000 -10.773) 10.773 1.376 ( -0.000 -0.000 -3.731) 3.731 1.495 ( 0.000 0.000 1.900) 1.900 1.513 ( -0.000 -0.000 2.128) 2.128 1.755 ( 0.000 0.000 0.962) 0.962 1.801 ( -0.000 -0.000 0.814) 0.814 2.571 ( -0.000 -0.000 4.677) 4.677 2.591 ( -0.000 -0.000 -0.262) 0.262 3.080 ( 0.000 0.000 0.210) 0.210 3.162 ( -0.000 0.000 -1.133) 1.133 3.204 ( 0.000 -0.000 2.245) 2.245 3.472 ( 0.000 0.000 -2.209) 2.209 3.722 ( -0.000 -0.000 2.983) 2.983 3.979 ( -0.000 -0.000 2.828) 2.828 5.136 ( 0.000 0.000 0.660) 0.660 5.197 ( 0.000 0.000 -0.337) 0.337 5.699 ( 0.000 0.000 -7.636) 7.636 5.996 ( 0.000 0.000 -2.134) 2.134 6.224 ( 0.000 0.000 1.922) 1.922 6.660 ( 0.000 0.000 3.750) 3.750 ======================= Grid point 45 (34/80) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.290 15.681 -0.000) 15.684 0.366 ( 6.980 16.309 0.000) 17.740 0.544 ( -3.687 24.018 -0.000) 24.299 1.792 ( -1.046 -2.342 -0.000) 2.565 1.823 ( 0.943 0.429 0.000) 1.036 1.865 ( 0.961 -10.698 0.000) 10.741 1.977 ( -1.485 -1.923 -0.000) 2.429 2.569 ( 0.045 -0.114 0.000) 0.122 2.695 ( -0.621 -0.105 -0.000) 0.630 2.925 ( -0.228 4.124 -0.000) 4.130 3.278 ( -6.265 -1.787 -0.000) 6.515 3.300 ( -0.023 -1.034 0.000) 1.035 3.356 ( 0.736 -4.771 0.000) 4.827 3.850 ( 6.253 0.090 0.000) 6.253 4.007 ( 0.312 -0.047 0.000) 0.315 5.082 ( -0.009 0.221 -0.000) 0.221 5.102 ( 0.014 1.911 -0.000) 1.911 5.668 ( -0.002 -0.774 0.000) 0.774 5.783 ( -3.537 3.001 -0.000) 4.639 6.067 ( 2.731 3.327 0.000) 4.304 6.854 ( -0.063 -1.568 0.000) 1.570 ======================= Grid point 46 (35/80) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 5.708 13.660 0.000) 14.804 0.862 ( 4.720 16.035 0.000) 16.715 1.035 ( 6.675 11.860 0.000) 13.610 1.644 ( 1.048 -9.812 0.000) 9.868 1.685 ( -1.617 -4.779 -0.000) 5.046 1.780 ( -7.080 -3.696 -0.000) 7.987 1.838 ( -0.635 0.398 -0.000) 0.749 2.569 ( 0.835 -0.736 0.000) 1.113 2.658 ( -2.900 1.688 -0.000) 3.356 3.023 ( 1.857 2.440 0.000) 3.066 3.119 ( -0.051 -3.419 0.000) 3.420 3.270 ( -1.047 -0.223 -0.000) 1.070 3.403 ( 5.954 -4.303 0.000) 7.346 3.874 ( -2.129 0.201 -0.000) 2.138 4.006 ( -0.579 -0.255 -0.000) 0.633 5.106 ( 1.441 0.307 0.000) 1.473 5.150 ( 0.211 1.919 -0.000) 1.931 5.642 ( -0.525 -0.860 -0.000) 1.008 5.840 ( 2.670 2.318 0.000) 3.536 6.184 ( 0.040 4.800 -0.000) 4.800 6.792 ( -2.178 -1.556 -0.000) 2.677 ======================= Grid point 47 (36/80) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -6.526 1.551 -0.000) 6.708 1.079 ( 1.911 8.026 -0.000) 8.250 1.320 ( 2.621 8.527 0.000) 8.921 1.485 ( 1.569 -6.596 0.000) 6.780 1.552 ( -1.174 -2.980 -0.000) 3.203 1.742 ( 2.126 2.101 0.000) 2.989 1.816 ( -0.598 -0.923 -0.000) 1.100 2.570 ( 1.543 -1.623 0.000) 2.239 2.654 ( -3.049 3.368 -0.000) 4.543 3.058 ( 2.373 -3.036 0.000) 3.853 3.121 ( 1.327 1.791 0.000) 2.229 3.257 ( -1.346 1.325 -0.000) 1.889 3.416 ( 2.186 -1.820 0.000) 2.845 3.798 ( -2.466 -2.745 -0.000) 3.690 4.001 ( 0.453 0.244 0.000) 0.515 5.139 ( 0.688 0.167 0.000) 0.708 5.181 ( 0.720 0.123 0.000) 0.730 5.619 ( -0.457 -0.136 -0.000) 0.477 5.944 ( 2.206 1.894 0.000) 2.908 6.248 ( -0.142 0.474 -0.000) 0.495 6.728 ( -2.446 0.975 -0.000) 2.633 ======================= Grid point 48 (37/80) ======================= q-point: ( 0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -2.919 -6.984 -0.000) 7.569 1.040 ( -7.363 -4.248 -0.000) 8.501 1.266 ( -3.483 -2.331 -0.000) 4.191 1.616 ( 2.213 5.827 0.000) 6.233 1.647 ( 1.873 5.476 0.000) 5.787 1.753 ( -1.605 0.676 -0.000) 1.741 1.786 ( 0.967 -2.089 0.000) 2.302 2.565 ( 1.608 -1.909 0.000) 2.496 2.655 ( -3.185 3.072 -0.000) 4.425 3.077 ( 2.769 -0.383 0.000) 2.795 3.140 ( -1.048 -0.593 -0.000) 1.205 3.260 ( -1.315 1.570 -0.000) 2.048 3.479 ( 2.109 4.157 0.000) 4.662 3.671 ( 1.733 -8.304 0.000) 8.483 4.010 ( -0.174 -0.013 -0.000) 0.175 5.135 ( -0.085 -0.978 0.000) 0.982 5.185 ( -0.204 -0.491 -0.000) 0.532 5.620 ( 0.138 0.472 0.000) 0.491 6.002 ( -1.552 2.754 -0.000) 3.162 6.185 ( -0.669 -5.020 0.000) 5.064 6.742 ( -0.996 3.355 -0.000) 3.500 ======================= Grid point 49 (38/80) ======================= q-point: ( 0.08 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -6.457 -6.359 -0.000) 9.062 0.713 ( -12.139 -5.682 -0.000) 13.403 1.071 ( -11.440 -5.352 -0.000) 12.630 1.647 ( 4.773 -0.911 0.000) 4.859 1.766 ( 0.694 4.361 -0.000) 4.415 1.775 ( 2.422 -2.219 0.000) 3.285 1.884 ( 1.018 6.261 -0.000) 6.344 2.563 ( 1.040 -0.848 0.000) 1.342 2.667 ( -1.435 2.949 -0.000) 3.280 3.038 ( -3.564 -1.352 -0.000) 3.812 3.192 ( 2.029 3.231 0.000) 3.816 3.273 ( 0.040 1.041 -0.000) 1.042 3.511 ( 5.921 -14.658 0.000) 15.809 3.653 ( 1.673 7.798 -0.000) 7.975 4.002 ( -0.000 -0.232 0.000) 0.232 5.105 ( -0.153 -1.380 0.000) 1.388 5.151 ( -2.024 -0.271 -0.000) 2.042 5.642 ( 0.848 0.525 0.000) 0.997 5.959 ( -5.089 -1.746 -0.000) 5.381 6.075 ( -1.628 -0.533 -0.000) 1.713 6.803 ( 0.847 2.117 0.000) 2.280 ======================= Grid point 51 (39/80) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 6.065 8.734 6.110) 12.263 0.829 ( 0.390 11.281 9.273) 14.609 1.105 ( -0.166 12.952 10.446) 16.641 1.629 ( -0.461 -5.743 -0.393) 5.775 1.729 ( -1.471 -4.944 0.304) 5.167 1.759 ( -0.102 -0.689 -5.068) 5.115 1.954 ( -1.711 -2.728 2.144) 3.869 2.554 ( 0.342 -2.562 -1.018) 2.778 2.637 ( -0.018 2.843 -5.863) 6.515 3.002 ( -0.324 2.737 -1.374) 3.079 3.139 ( -1.549 -0.987 -3.128) 3.627 3.234 ( -6.096 -1.368 -0.190) 6.250 3.396 ( 3.294 -2.958 4.076) 6.018 3.781 ( 5.139 0.035 -3.620) 6.286 3.959 ( -0.138 -0.356 -3.359) 3.381 5.089 ( -0.036 0.458 0.068) 0.464 5.153 ( 0.048 2.119 0.308) 2.142 5.758 ( 0.529 -1.742 8.954) 9.137 5.866 ( -3.875 3.223 0.737) 5.094 6.138 ( 3.119 2.877 -0.464) 4.268 6.779 ( -0.362 -0.824 -4.116) 4.214 ======================= Grid point 52 (40/80) ======================= q-point: ( 0.24 -0.10 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 6.938 8.818 2.866) 11.581 1.164 ( 7.174 10.586 1.018) 12.828 1.227 ( -4.897 0.381 2.584) 5.550 1.527 ( -2.751 -2.441 2.919) 4.695 1.597 ( -2.716 -3.387 1.039) 4.464 1.693 ( 0.851 -0.233 -1.295) 1.567 1.857 ( -2.064 -1.286 1.613) 2.918 2.517 ( 1.966 -3.116 -1.838) 4.117 2.686 ( -3.531 5.455 -4.163) 7.718 3.009 ( 1.743 -3.087 -0.013) 3.545 3.103 ( 0.148 1.416 -0.442) 1.491 3.233 ( -0.090 2.606 -1.852) 3.198 3.418 ( 2.694 -1.432 3.933) 4.978 3.780 ( 0.765 -4.669 -2.793) 5.494 3.960 ( -0.255 0.762 -3.890) 3.973 5.112 ( 1.122 0.430 -0.030) 1.202 5.181 ( 0.071 0.201 0.542) 0.582 5.723 ( -0.632 -0.663 8.260) 8.311 5.916 ( 1.238 3.054 0.872) 3.409 6.220 ( 0.878 0.238 -2.008) 2.204 6.749 ( -2.890 1.752 -3.845) 5.119 ======================= Grid point 53 (41/80) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -5.947 -4.983 1.982) 8.008 1.245 ( -2.984 0.330 4.426) 5.348 1.390 ( -4.012 -1.209 3.539) 5.485 1.536 ( 6.086 6.552 -1.864) 9.135 1.554 ( 1.383 4.528 -0.607) 4.773 1.739 ( 0.337 -1.132 -0.698) 1.372 1.798 ( -0.433 -0.956 1.014) 1.459 2.502 ( 2.919 -3.362 -1.753) 4.785 2.708 ( -4.895 4.662 -3.349) 7.544 2.999 ( 3.721 -2.753 0.273) 4.637 3.137 ( -0.015 0.664 -0.941) 1.152 3.289 ( -1.394 3.599 -0.556) 3.899 3.458 ( 2.425 0.839 2.345) 3.476 3.646 ( -0.485 -7.615 -1.432) 7.764 3.977 ( -0.407 1.004 -3.395) 3.564 5.134 ( 0.067 -0.283 -0.078) 0.301 5.178 ( 0.964 -0.804 0.474) 1.342 5.710 ( -0.535 0.471 7.707) 7.740 6.013 ( 1.476 2.888 0.837) 3.350 6.177 ( -0.516 -4.299 -2.142) 4.830 6.748 ( -3.161 4.107 -3.829) 6.444 ======================= Grid point 55 (42/80) ======================= q-point: ( 0.24 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -4.766 -2.592 3.346) 6.374 1.073 ( -9.315 -1.666 7.072) 11.814 1.292 ( -5.883 0.725 4.578) 7.489 1.617 ( -0.270 -2.774 -0.605) 2.852 1.700 ( 2.773 0.001 -0.817) 2.891 1.716 ( 1.412 0.833 -2.562) 3.042 1.861 ( 2.541 3.628 1.484) 4.672 2.505 ( 2.935 -1.784 -2.170) 4.063 2.681 ( -4.897 3.118 -4.063) 7.086 3.040 ( 1.657 -0.758 -2.492) 3.087 3.131 ( 1.250 -1.031 0.535) 1.707 3.316 ( -1.841 3.020 1.161) 3.723 3.418 ( 0.413 -10.151 -1.481) 10.266 3.617 ( 3.212 4.643 1.326) 5.800 3.971 ( -0.636 -0.320 -3.269) 3.346 5.111 ( -0.250 -1.112 0.349) 1.192 5.182 ( -0.363 -0.065 0.212) 0.425 5.721 ( 0.538 0.621 8.062) 8.103 6.027 ( -1.951 -4.848 -0.670) 5.269 6.104 ( -0.900 3.000 -0.577) 3.185 6.769 ( -1.796 2.490 -3.948) 5.001 ======================= Grid point 58 (43/80) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 5.222 2.168 1.839) 5.946 1.165 ( 0.604 6.958 3.611) 7.863 1.377 ( -3.633 0.786 2.485) 4.471 1.632 ( -0.551 -1.681 -1.237) 2.158 1.644 ( 0.627 -0.792 0.410) 1.090 1.717 ( -0.632 1.320 7.118) 7.267 1.927 ( -0.446 -3.042 0.896) 3.203 2.387 ( 0.568 -1.975 -8.105) 8.362 2.635 ( 0.110 4.398 -2.840) 5.236 2.976 ( -0.181 -0.737 -1.536) 1.713 3.119 ( -0.933 -0.833 0.948) 1.570 3.256 ( -3.482 2.342 0.194) 4.200 3.401 ( 2.901 -0.023 -0.099) 2.903 3.707 ( 2.222 -2.928 0.175) 3.679 3.876 ( -0.657 0.575 -4.220) 4.310 5.109 ( -0.214 0.604 0.682) 0.936 5.188 ( 0.206 0.418 0.128) 0.483 5.923 ( -1.379 2.074 -0.291) 2.508 5.945 ( -0.108 -0.974 10.669) 10.714 6.150 ( 1.863 -0.936 -0.755) 2.218 6.674 ( -0.542 2.305 -7.016) 7.405 ======================= Grid point 59 (44/80) ======================= q-point: ( 0.39 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 6.442 -1.551 -3.634) 7.557 1.186 ( -1.255 -4.331 0.792) 4.578 1.405 ( 3.175 6.359 0.195) 7.110 1.553 ( -3.905 -1.084 1.451) 4.304 1.621 ( -1.489 3.638 2.963) 4.923 1.770 ( -0.257 0.346 5.329) 5.346 1.852 ( -1.654 -1.456 1.801) 2.845 2.359 ( 2.486 -3.107 -6.172) 7.343 2.720 ( -3.434 5.642 -3.997) 7.720 2.948 ( 2.230 -3.055 0.805) 3.866 3.121 ( -0.356 1.184 -1.132) 1.676 3.284 ( 1.182 2.007 0.572) 2.398 3.438 ( 1.049 -1.134 -1.442) 2.113 3.652 ( 0.200 -3.796 2.181) 4.383 3.897 ( -0.581 2.119 -4.830) 5.306 5.128 ( 0.653 0.573 0.440) 0.974 5.176 ( 0.044 -1.390 0.168) 1.401 5.931 ( -0.435 0.747 10.184) 10.220 5.977 ( 2.120 1.264 0.810) 2.597 6.120 ( 0.508 -4.084 -2.828) 4.994 6.707 ( -3.328 4.648 -6.911) 8.969 ======================= Grid point 60 (45/80) ======================= q-point: ( 0.39 -0.11 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -2.648 -4.648 2.438) 5.879 1.248 ( 1.683 -1.479 -0.901) 2.415 1.473 ( -1.867 -1.442 0.186) 2.366 1.555 ( 1.412 3.592 -1.360) 4.092 1.690 ( -2.131 0.909 4.587) 5.139 1.718 ( -1.974 0.486 3.349) 3.917 1.834 ( 2.711 1.204 1.279) 3.231 2.356 ( 2.600 -2.307 -5.925) 6.869 2.713 ( -5.657 3.152 -3.814) 7.516 2.955 ( 3.232 -1.910 0.373) 3.772 3.124 ( -0.532 0.069 -1.086) 1.211 3.355 ( 0.151 1.131 -0.128) 1.148 3.386 ( -0.078 -3.539 -2.392) 4.272 3.614 ( 1.382 0.143 4.138) 4.365 3.908 ( -1.493 0.563 -4.586) 4.856 5.129 ( -0.310 -0.769 0.593) 1.019 5.174 ( 1.125 0.070 0.029) 1.128 5.934 ( -0.642 0.700 11.592) 11.630 6.020 ( -0.598 -4.453 -2.415) 5.101 6.067 ( 2.872 1.598 -1.054) 3.452 6.717 ( -4.056 3.287 -6.983) 8.719 ======================= Grid point 64 (46/80) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 1.024 -0.514 -0.512) 1.255 1.193 ( -0.057 -5.715 -1.790) 5.989 1.436 ( -1.167 2.118 1.334) 2.762 1.584 ( -0.096 -2.077 -1.188) 2.394 1.687 ( -1.538 5.290 1.336) 5.669 1.896 ( 1.658 -1.120 2.337) 3.077 1.939 ( 0.868 1.044 8.836) 8.940 2.164 ( -0.505 -1.663 -9.734) 9.888 2.681 ( 0.231 5.087 -2.833) 5.827 2.941 ( -0.287 -1.164 0.636) 1.357 3.099 ( 0.129 -1.572 -1.086) 1.915 3.278 ( -0.452 0.149 -0.651) 0.807 3.388 ( 0.312 -0.708 -0.668) 1.022 3.708 ( 0.584 -0.547 3.618) 3.706 3.820 ( -0.508 1.607 -3.435) 3.826 5.125 ( 0.162 -0.058 -0.172) 0.243 5.173 ( -0.143 -1.381 -0.467) 1.465 5.917 ( -0.277 -0.225 -1.564) 1.604 6.051 ( 0.247 -4.159 -1.621) 4.471 6.198 ( 0.309 0.967 11.350) 11.395 6.586 ( -0.307 4.678 -8.559) 9.759 ======================= Grid point 65 (47/80) ======================= q-point: (-0.45 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 3.435 -4.969 -0.546) 6.066 1.049 ( 6.779 -5.765 -1.876) 9.094 1.481 ( -1.557 1.278 -2.210) 2.991 1.531 ( 0.807 0.281 0.804) 1.173 1.801 ( -0.247 5.479 2.213) 5.914 1.888 ( -6.360 -1.565 2.677) 7.075 1.916 ( -0.233 1.844 8.360) 8.564 2.147 ( 2.079 -1.380 -9.502) 9.824 2.743 ( -3.681 3.431 -3.353) 6.047 2.929 ( 1.616 -1.301 2.018) 2.894 3.085 ( -0.106 -0.054 -3.273) 3.275 3.322 ( 3.162 -0.081 0.135) 3.166 3.331 ( 0.138 -3.149 -1.005) 3.309 3.705 ( -0.365 -0.009 4.479) 4.494 3.845 ( -1.205 1.587 -4.172) 4.623 5.132 ( 0.021 -0.936 -0.823) 1.246 5.144 ( 1.296 -0.404 -0.384) 1.411 5.954 ( 3.581 -0.543 -2.056) 4.165 5.960 ( 0.857 -3.898 -2.510) 4.714 6.213 ( -1.068 0.871 12.385) 12.462 6.642 ( -4.182 4.403 -8.824) 10.712 ======================= Grid point 68 (48/80) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -6.183 0.540 3.617) 7.184 1.219 ( -1.647 5.517 -0.287) 5.765 1.375 ( 1.440 0.437 1.308) 1.994 1.555 ( 0.226 -1.495 -1.578) 2.185 1.744 ( -0.568 -2.071 -0.001) 2.148 1.798 ( 3.853 0.943 0.966) 4.083 1.914 ( 0.192 -1.814 12.084) 12.221 2.150 ( -0.510 0.617 -12.086) 12.113 2.596 ( 0.608 -0.550 0.431) 0.926 3.027 ( -2.100 1.056 -0.813) 2.487 3.119 ( -1.772 3.439 0.523) 3.904 3.284 ( 2.315 -0.133 3.262) 4.002 3.406 ( -0.314 -2.112 -4.652) 5.119 3.742 ( -0.697 -0.774 2.777) 2.965 3.800 ( 0.071 1.024 -3.919) 4.052 5.128 ( 0.056 0.697 0.998) 1.219 5.174 ( -0.758 0.040 -0.643) 0.994 6.026 ( -1.201 4.053 2.384) 4.853 6.066 ( -4.140 1.653 -0.094) 4.459 6.241 ( 3.165 -4.286 10.196) 11.504 6.400 ( 1.696 -0.904 -10.125) 10.305 ======================= Grid point 70 (49/80) ======================= q-point: (-0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.758 -2.379 -2.555) 3.573 0.959 ( 0.600 -9.757 -3.324) 10.325 1.476 ( 1.328 2.439 -0.581) 2.837 1.534 ( -1.514 -2.146 1.778) 3.171 1.799 ( -0.089 0.387 -11.818) 11.825 1.925 ( -0.579 5.538 -0.998) 5.657 2.000 ( 1.531 1.429 1.829) 2.781 2.131 ( -0.662 -1.104 10.669) 10.747 2.713 ( 0.037 3.504 -3.107) 4.683 2.963 ( -0.378 0.408 1.912) 1.991 3.013 ( 0.374 -2.350 -2.282) 3.297 3.268 ( 1.391 0.366 -0.195) 1.452 3.343 ( -1.304 -4.532 1.514) 4.953 3.780 ( -0.233 1.199 -3.485) 3.693 3.803 ( 0.167 0.497 4.385) 4.416 5.098 ( 0.410 -0.544 -1.244) 1.419 5.117 ( -0.399 -2.093 -0.962) 2.338 5.862 ( 0.362 -1.141 -1.939) 2.279 5.906 ( -0.332 -4.858 -1.919) 5.234 6.463 ( 0.069 3.919 6.132) 7.278 6.512 ( -0.099 3.211 -4.777) 5.757 ======================= Grid point 73 (50/80) ======================= q-point: (-0.30 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.313 5.491 -5.130) 7.521 1.300 ( 1.474 2.251 2.401) 3.606 1.389 ( 0.648 -1.558 1.439) 2.218 1.531 ( -0.812 -0.848 0.432) 1.250 1.733 ( 1.037 2.860 -0.022) 3.042 1.794 ( -2.281 -2.897 -2.021) 4.205 1.882 ( -0.151 -2.249 -12.394) 12.597 2.176 ( 1.452 -0.570 12.838) 12.932 2.591 ( 0.110 0.524 -0.048) 0.538 3.039 ( -0.071 2.774 -0.112) 2.778 3.169 ( -0.852 1.466 0.155) 1.703 3.281 ( 2.060 -2.335 -2.638) 4.081 3.366 ( -1.104 -0.522 4.259) 4.430 3.729 ( -0.583 1.144 -3.367) 3.604 3.815 ( 0.215 0.280 3.721) 3.738 5.138 ( 0.271 -0.201 -0.577) 0.668 5.175 ( -0.046 0.200 0.781) 0.808 6.075 ( 0.671 3.912 0.708) 4.032 6.097 ( 0.437 1.136 -1.339) 1.810 6.166 ( -1.999 -1.426 -10.610) 10.891 6.406 ( 1.280 -3.154 9.526) 10.116 ======================= Grid point 74 (51/80) ======================= q-point: (-0.30 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.325 1.069 -3.848) 4.007 1.250 ( -5.841 -1.497 3.331) 6.888 1.372 ( -0.460 -1.288 -0.136) 1.374 1.540 ( 1.988 1.035 0.777) 2.373 1.699 ( -3.169 1.541 -3.871) 5.235 1.807 ( 2.433 -1.070 0.083) 2.659 1.906 ( 2.892 0.681 -11.724) 12.094 2.171 ( 0.449 -1.462 13.530) 13.616 2.591 ( -0.536 -0.156 -0.043) 0.560 3.045 ( -2.532 0.417 0.422) 2.601 3.155 ( -1.929 -0.036 -1.175) 2.259 3.266 ( 0.521 -1.631 -3.006) 3.459 3.385 ( 2.197 1.208 4.881) 5.488 3.742 ( -0.066 0.813 -2.876) 2.989 3.806 ( -1.066 -0.384 3.698) 3.868 5.132 ( -0.213 -0.458 -0.809) 0.954 5.181 ( 0.205 0.215 1.008) 1.051 6.043 ( -4.098 -0.569 -2.024) 4.605 6.120 ( -1.064 -0.473 -0.672) 1.345 6.184 ( 2.125 1.967 -8.566) 9.042 6.395 ( 2.527 -1.309 9.484) 9.902 ======================= Grid point 76 (52/80) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 -0.000 -10.830) 10.830 0.690 ( 0.000 -0.000 -10.830) 10.830 1.307 ( 0.000 -0.000 -26.461) 26.461 1.601 ( -0.000 0.000 6.428) 6.428 1.601 ( -0.000 0.000 6.428) 6.428 2.036 ( 0.000 -0.000 -0.178) 0.178 2.036 ( 0.000 -0.000 -0.178) 0.178 2.381 ( -0.000 0.000 13.065) 13.065 2.695 ( 0.000 -0.000 -2.414) 2.414 2.921 ( 0.000 -0.000 -2.518) 2.518 3.045 ( -0.000 0.000 4.501) 4.501 3.280 ( -0.000 0.000 0.491) 0.491 3.280 ( -0.000 0.000 0.491) 0.491 3.700 ( 0.000 -0.000 -5.352) 5.352 3.902 ( -0.000 0.000 4.162) 4.162 5.073 ( 0.000 -0.000 -0.352) 0.352 5.073 ( 0.000 -0.000 -0.352) 0.352 5.803 ( 0.000 -0.000 -2.067) 2.067 5.803 ( 0.000 -0.000 -2.067) 2.067 6.398 ( 0.000 -0.000 -7.661) 7.661 6.694 ( -0.000 0.000 8.212) 8.212 ======================= Grid point 78 (53/80) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -1.176 6.774 -6.032) 9.146 1.197 ( 6.532 6.164 -3.746) 9.731 1.308 ( 3.166 0.749 -6.063) 6.881 1.582 ( -1.166 -2.303 1.316) 2.897 1.681 ( -1.813 -4.240 -3.906) 6.043 1.767 ( -0.521 -2.352 -2.001) 3.132 1.790 ( -1.647 -0.022 0.266) 1.669 2.394 ( 0.554 1.045 10.412) 10.479 2.588 ( -0.098 -0.062 -0.330) 0.350 3.052 ( -0.425 2.154 1.531) 2.677 3.106 ( 4.463 0.811 -0.537) 4.568 3.235 ( 0.182 -3.404 -1.382) 3.678 3.509 ( -1.735 -0.113 4.307) 4.644 3.691 ( -1.882 1.999 -1.459) 3.109 3.887 ( 0.820 -0.053 4.169) 4.250 5.117 ( 0.682 0.169 0.001) 0.702 5.182 ( 0.647 1.139 -0.078) 1.313 5.924 ( 0.125 -0.208 -8.920) 8.923 6.014 ( 3.299 -0.635 -3.947) 5.183 6.128 ( -1.221 3.617 0.434) 3.843 6.586 ( -1.227 -2.039 7.438) 7.809 ======================= Grid point 79 (54/80) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 0.000 -0.000 -5.222) 5.222 1.415 ( 0.000 -0.000 1.590) 1.590 1.421 ( -0.000 0.000 2.321) 2.321 1.496 ( 0.000 -0.000 -1.514) 1.514 1.522 ( 0.000 0.000 -14.014) 14.014 1.742 ( 0.000 0.000 -0.048) 0.048 1.785 ( -0.000 -0.000 0.420) 0.420 2.418 ( -0.000 -0.000 9.909) 9.909 2.597 ( -0.000 -0.000 -0.253) 0.253 3.076 ( 0.000 0.000 0.176) 0.176 3.186 ( -0.000 0.000 -0.861) 0.861 3.188 ( 0.000 -0.000 -1.072) 1.072 3.462 ( 0.000 0.000 3.805) 3.805 3.691 ( -0.000 -0.000 -0.985) 0.985 3.905 ( 0.000 -0.000 3.970) 3.970 5.125 ( 0.000 0.000 0.146) 0.146 5.198 ( 0.000 0.000 0.434) 0.434 5.904 ( 0.000 0.000 -11.218) 11.218 6.049 ( 0.000 0.000 -2.637) 2.637 6.177 ( 0.000 0.000 2.218) 2.218 6.546 ( 0.000 0.000 7.068) 7.068 ======================= Grid point 89 (55/80) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.991 15.069 -0.000) 15.102 0.675 ( 8.683 12.550 0.000) 15.261 0.988 ( -1.631 17.203 -0.000) 17.281 1.637 ( -0.144 -8.901 0.000) 8.903 1.726 ( -2.211 -3.656 -0.000) 4.272 1.830 ( 1.578 0.012 0.000) 1.578 1.915 ( -3.509 -3.898 -0.000) 5.245 2.555 ( 0.219 -1.326 0.000) 1.344 2.709 ( -0.224 1.923 -0.000) 1.936 3.019 ( -0.812 4.395 -0.000) 4.469 3.189 ( -8.952 -6.426 -0.000) 11.019 3.283 ( 3.835 -1.451 0.000) 4.101 3.284 ( -0.118 -0.057 -0.000) 0.131 3.830 ( 6.462 -2.399 0.000) 6.893 4.001 ( 0.462 -0.306 0.000) 0.554 5.088 ( 0.049 0.282 -0.000) 0.286 5.148 ( -0.020 2.095 -0.000) 2.095 5.648 ( -0.008 -0.944 0.000) 0.944 5.859 ( -4.273 3.817 -0.000) 5.730 6.148 ( 3.696 3.657 0.000) 5.200 6.823 ( -0.376 -0.943 -0.000) 1.015 ======================= Grid point 90 (56/80) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 2.966 12.730 -0.000) 13.071 1.154 ( 10.314 11.192 0.000) 15.219 1.199 ( -4.936 2.683 -0.000) 5.618 1.491 ( -1.326 -3.313 -0.000) 3.568 1.588 ( -2.291 -3.946 -0.000) 4.563 1.725 ( -2.045 -1.342 -0.000) 2.446 1.829 ( -0.358 -1.318 0.000) 1.365 2.532 ( 1.761 -2.760 0.000) 3.274 2.733 ( -4.036 5.065 -0.000) 6.476 3.007 ( 1.517 -3.724 0.000) 4.021 3.112 ( -0.300 2.575 -0.000) 2.593 3.289 ( -1.446 2.135 -0.000) 2.579 3.336 ( 4.738 -1.992 0.000) 5.139 3.813 ( 1.445 -5.643 0.000) 5.825 4.007 ( -0.586 0.794 -0.000) 0.987 5.113 ( 1.453 0.256 0.000) 1.475 5.175 ( -0.019 0.192 -0.000) 0.193 5.630 ( -0.416 -0.197 -0.000) 0.460 5.906 ( 0.574 3.574 -0.000) 3.620 6.243 ( 0.966 0.411 0.000) 1.050 6.790 ( -2.912 1.675 -0.000) 3.359 ======================= Grid point 91 (57/80) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -7.492 -4.101 -0.000) 8.541 1.182 ( -5.683 1.811 -0.000) 5.965 1.353 ( -4.760 -1.350 -0.000) 4.948 1.559 ( 6.906 7.524 0.000) 10.213 1.563 ( 2.417 3.837 0.000) 4.535 1.760 ( 0.888 -0.307 0.000) 0.940 1.776 ( -0.059 -2.627 0.000) 2.628 2.516 ( 2.749 -3.113 0.000) 4.153 2.745 ( -4.770 4.542 -0.000) 6.587 2.996 ( 4.067 -2.621 0.000) 4.838 3.151 ( -0.437 1.066 -0.000) 1.153 3.303 ( -2.460 2.685 -0.000) 3.641 3.418 ( 3.875 1.990 0.000) 4.356 3.667 ( -0.272 -9.098 0.000) 9.102 4.017 ( -0.824 1.220 -0.000) 1.472 5.135 ( 0.164 -0.728 0.000) 0.747 5.171 ( 1.197 -0.700 0.000) 1.387 5.624 ( -0.469 0.481 -0.000) 0.672 6.004 ( 0.941 3.576 -0.000) 3.697 6.201 ( -0.689 -4.265 0.000) 4.320 6.789 ( -3.135 4.143 -0.000) 5.195 ======================= Grid point 93 (58/80) ======================= q-point: ( 0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -7.084 -0.029 -0.000) 7.084 0.969 ( -11.778 -1.815 -0.000) 11.917 1.247 ( -6.195 0.194 -0.000) 6.198 1.623 ( -1.194 -4.034 -0.000) 4.207 1.708 ( 3.355 -1.057 0.000) 3.517 1.755 ( 0.754 2.701 0.000) 2.805 1.838 ( 3.511 2.883 0.000) 4.543 2.523 ( 2.730 -1.652 0.000) 3.191 2.729 ( -4.310 3.512 -0.000) 5.560 3.074 ( 4.330 0.091 0.000) 4.331 3.127 ( -0.603 -0.791 -0.000) 0.995 3.295 ( -2.116 1.359 -0.000) 2.515 3.433 ( 0.629 -11.839 0.000) 11.855 3.604 ( 3.762 6.610 0.000) 7.606 4.009 ( -0.840 -0.130 -0.000) 0.850 5.107 ( -0.082 -1.299 0.000) 1.302 5.179 ( -0.359 -0.114 -0.000) 0.376 5.630 ( 0.202 0.410 0.000) 0.457 6.033 ( -2.378 -3.822 -0.000) 4.501 6.113 ( -1.102 2.518 -0.000) 2.749 6.811 ( -1.736 2.488 -0.000) 3.034 ======================= Grid point 96 (59/80) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 8.429 6.902 0.062) 10.895 1.072 ( 1.704 11.533 5.474) 12.880 1.302 ( -0.907 5.359 3.949) 6.719 1.566 ( -1.578 0.310 3.103) 3.495 1.646 ( -2.553 -3.186 -0.102) 4.084 1.726 ( -1.988 -2.486 -4.081) 5.176 1.890 ( -0.563 -3.179 2.666) 4.186 2.489 ( 0.400 -3.567 -2.099) 4.158 2.727 ( 0.454 5.384 -4.743) 7.190 3.015 ( -1.878 -3.264 -1.861) 4.201 3.106 ( -0.643 0.773 -0.133) 1.014 3.256 ( -3.611 2.206 -0.301) 4.243 3.368 ( 2.093 0.577 3.120) 3.801 3.723 ( 4.400 -5.023 -1.306) 6.804 3.964 ( -0.194 1.143 -3.744) 3.920 5.097 ( 0.054 0.350 0.401) 0.535 5.181 ( -0.020 0.359 0.372) 0.517 5.729 ( 0.108 -0.715 8.360) 8.391 5.934 ( -2.972 3.016 -0.350) 4.249 6.178 ( 3.050 0.307 -1.452) 3.392 6.790 ( -0.628 2.054 -3.891) 4.444 ======================= Grid point 97 (60/80) ======================= q-point: ( 0.32 -0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -7.796 -4.326 -1.101) 8.983 1.199 ( 7.432 3.188 -3.235) 8.710 1.379 ( 4.365 8.592 3.083) 10.118 1.504 ( -3.640 0.029 1.416) 3.906 1.576 ( -3.556 1.359 2.269) 4.432 1.706 ( 2.801 0.903 0.427) 2.974 1.814 ( -0.860 -2.727 1.921) 3.445 2.440 ( 2.535 -3.790 -2.006) 4.981 2.804 ( -3.819 4.766 -3.273) 6.929 2.932 ( 2.431 -3.391 0.533) 4.206 3.152 ( -1.295 2.761 -1.707) 3.495 3.286 ( 1.645 2.222 -0.903) 2.908 3.419 ( 0.746 1.098 3.074) 3.348 3.639 ( 1.427 -7.942 -0.599) 8.091 3.998 ( -1.199 2.596 -4.166) 5.053 5.120 ( 1.163 0.256 0.325) 1.234 5.165 ( 0.085 -1.578 0.662) 1.713 5.723 ( -0.573 0.533 7.872) 7.910 5.982 ( 0.914 3.094 -0.301) 3.240 6.179 ( 0.498 -3.578 -2.367) 4.319 6.820 ( -3.160 4.496 -3.741) 6.648 ======================= Grid point 98 (61/80) ======================= q-point: ( 0.32 -0.18 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -6.676 -1.086 -0.506) 6.783 1.248 ( -5.613 0.676 1.580) 5.870 1.399 ( -4.341 0.824 4.678) 6.435 1.598 ( 2.834 0.039 -2.610) 3.853 1.646 ( 2.184 1.656 0.700) 2.829 1.696 ( -0.442 -1.717 -0.956) 2.015 1.798 ( 2.932 0.794 2.248) 3.779 2.435 ( 3.402 -2.492 -1.989) 4.662 2.793 ( -4.912 3.256 -3.094) 6.656 2.951 ( 4.563 -1.914 0.030) 4.948 3.151 ( -2.305 0.764 -1.500) 2.854 3.359 ( -1.433 2.109 -0.021) 2.550 3.427 ( 0.322 -6.333 -1.402) 6.494 3.534 ( 3.353 1.029 3.197) 4.746 4.001 ( -2.255 1.021 -3.807) 4.541 5.115 ( -0.199 -1.146 0.605) 1.311 5.168 ( 1.485 -0.104 0.399) 1.541 5.722 ( -0.593 0.576 7.812) 7.856 6.059 ( -0.785 -2.276 -1.071) 2.635 6.096 ( 1.006 0.893 -1.616) 2.102 6.832 ( -3.810 3.116 -3.809) 6.224 ======================= Grid point 102 (62/80) ======================= q-point: ( 0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 4.619 1.724 -1.651) 5.199 1.236 ( -0.520 -3.935 -2.394) 4.635 1.401 ( -3.374 4.056 1.591) 5.511 1.613 ( -0.334 -2.201 -1.125) 2.494 1.649 ( -1.730 4.183 2.043) 4.967 1.758 ( 1.361 2.042 7.758) 8.137 1.859 ( 0.905 -2.910 1.662) 3.471 2.330 ( 0.014 -2.992 -5.729) 6.464 2.756 ( 0.390 6.008 -4.264) 7.378 2.927 ( -0.456 -3.313 0.709) 3.419 3.127 ( 0.005 1.853 -1.597) 2.446 3.285 ( -2.264 0.321 -0.101) 2.289 3.412 ( 1.606 -0.447 -1.082) 1.987 3.635 ( 1.254 -2.908 3.175) 4.485 3.910 ( -0.389 2.556 -4.957) 5.591 5.119 ( -0.001 0.303 0.687) 0.751 5.176 ( 0.015 -1.341 0.205) 1.357 5.939 ( -0.417 0.543 8.863) 8.890 5.960 ( -0.670 1.306 0.774) 1.660 6.100 ( 1.348 -3.570 -2.359) 4.486 6.750 ( -0.348 4.622 -6.777) 8.211 ======================= Grid point 103 (63/80) ======================= q-point: (-0.52 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -2.096 -5.505 -2.218) 6.295 1.113 ( 8.247 -2.639 -4.401) 9.713 1.515 ( 1.418 3.609 -0.117) 3.879 1.533 ( -2.370 -0.631 -1.697) 2.983 1.737 ( -2.222 5.330 7.034) 9.101 1.767 ( 0.145 0.259 2.432) 2.450 1.818 ( -2.606 -1.721 3.895) 4.992 2.301 ( 2.359 -2.194 -5.088) 6.022 2.817 ( -3.641 3.217 -3.335) 5.892 2.893 ( 2.173 -1.775 1.157) 3.035 3.154 ( -1.860 1.696 -3.047) 3.952 3.318 ( 3.249 1.431 -0.285) 3.561 3.368 ( 0.732 -4.961 -1.786) 5.324 3.609 ( -0.301 -0.339 4.627) 4.649 3.946 ( -1.764 2.025 -5.370) 6.004 5.133 ( 0.170 -0.453 0.540) 0.725 5.146 ( 1.037 -0.771 0.348) 1.338 5.951 ( -0.729 0.860 11.381) 11.437 6.001 ( 2.481 0.974 -2.134) 3.415 6.028 ( 0.039 -3.799 -3.193) 4.963 6.805 ( -3.643 3.872 -6.580) 8.459 ======================= Grid point 108 (64/80) ======================= q-point: (-0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.203 -1.637 -1.598) 2.296 1.000 ( -0.026 -10.103 -1.817) 10.265 1.488 ( 0.382 1.960 -0.773) 2.142 1.534 ( -0.684 -2.191 -1.194) 2.587 1.828 ( -1.937 6.124 3.398) 7.267 1.898 ( 2.076 2.217 5.128) 5.960 1.961 ( 0.457 0.320 6.171) 6.196 2.122 ( -0.445 -2.085 -9.607) 9.840 2.783 ( 0.113 3.788 -3.558) 5.198 2.913 ( -0.133 -1.165 2.382) 2.655 3.090 ( 0.069 0.561 -4.328) 4.365 3.276 ( -0.254 -0.105 -0.448) 0.526 3.331 ( 0.229 -4.000 -0.266) 4.015 3.707 ( 0.105 0.257 4.561) 4.570 3.862 ( -0.118 1.904 -4.399) 4.795 5.122 ( 0.254 -0.228 -0.710) 0.788 5.138 ( -0.246 -1.582 -0.764) 1.774 5.909 ( -0.112 -0.362 -2.708) 2.734 5.953 ( 0.114 -4.122 -2.723) 4.942 6.224 ( 0.055 1.092 12.494) 12.542 6.692 ( -0.064 4.575 -8.384) 9.551 ======================= Grid point 114 (65/80) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 -0.000 -3.130) 3.130 0.832 ( 0.000 -0.000 -3.130) 3.130 1.508 ( -0.000 0.000 1.977) 1.977 1.508 ( -0.000 0.000 1.977) 1.977 1.784 ( 0.000 -0.000 -18.694) 18.694 2.020 ( -0.000 0.000 1.818) 1.818 2.020 ( -0.000 0.000 1.818) 1.818 2.107 ( -0.000 0.000 12.217) 12.217 2.754 ( 0.000 -0.000 -3.137) 3.137 2.965 ( -0.000 0.000 3.350) 3.350 2.994 ( 0.000 -0.000 -4.427) 4.427 3.273 ( -0.000 0.000 0.123) 0.123 3.273 ( -0.000 0.000 0.123) 0.123 3.796 ( 0.000 -0.000 -4.069) 4.069 3.809 ( -0.000 0.000 4.648) 4.648 5.092 ( 0.000 -0.000 -1.328) 1.328 5.092 ( 0.000 -0.000 -1.328) 1.328 5.849 ( 0.000 -0.000 -2.312) 2.312 5.849 ( 0.000 -0.000 -2.312) 2.312 6.489 ( -0.000 0.000 11.151) 11.151 6.572 ( 0.000 -0.000 -8.572) 8.572 ======================= Grid point 117 (66/80) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 0.000 -5.915) 5.915 1.329 ( -0.000 -0.000 5.308) 5.308 1.373 ( -0.000 0.000 1.378) 1.378 1.517 ( 0.000 -0.000 -0.223) 0.223 1.756 ( -0.000 0.000 -0.829) 0.829 1.783 ( -0.000 0.000 -0.051) 0.051 1.851 ( 0.000 0.000 -15.847) 15.847 2.165 ( -0.000 0.000 13.836) 13.836 2.600 ( 0.000 0.000 -0.080) 0.080 3.074 ( 0.000 0.000 -0.008) 0.008 3.202 ( -0.000 0.000 -0.323) 0.323 3.240 ( 0.000 -0.000 -4.145) 4.145 3.349 ( 0.000 0.000 5.883) 5.883 3.743 ( 0.000 0.000 -3.357) 3.357 3.821 ( 0.000 -0.000 3.925) 3.925 5.134 ( 0.000 0.000 -0.788) 0.788 5.179 ( 0.000 0.000 1.160) 1.160 6.097 ( -0.000 -0.000 -1.840) 1.840 6.137 ( -0.000 -0.000 1.551) 1.551 6.146 ( 0.000 0.000 -11.362) 11.362 6.369 ( 0.000 0.000 9.701) 9.701 ======================= Grid point 134 (67/80) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 10.672 9.067 0.000) 14.003 0.970 ( 1.701 13.787 -0.000) 13.891 1.257 ( -0.029 8.071 -0.000) 8.071 1.537 ( -3.447 -0.391 -0.000) 3.469 1.647 ( -3.138 -3.577 -0.000) 4.758 1.816 ( -4.400 -5.212 -0.000) 6.821 1.818 ( 1.719 -1.242 0.000) 2.121 2.507 ( 0.310 -3.168 0.000) 3.183 2.782 ( 0.556 4.640 -0.000) 4.674 3.035 ( -3.950 -6.388 -0.000) 7.510 3.120 ( 0.037 3.752 -0.000) 3.752 3.272 ( -1.034 0.122 -0.000) 1.042 3.308 ( -0.172 2.378 -0.000) 2.384 3.740 ( 5.347 -6.003 0.000) 8.039 4.009 ( 0.188 1.367 -0.000) 1.380 5.093 ( 0.161 0.159 0.000) 0.226 5.177 ( -0.111 0.324 -0.000) 0.343 5.635 ( -0.011 -0.212 0.000) 0.212 5.937 ( -3.478 3.492 -0.000) 4.928 6.196 ( 3.528 0.507 0.000) 3.564 6.832 ( -0.665 1.965 -0.000) 2.074 ======================= Grid point 135 (68/80) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -9.506 -3.046 -0.000) 9.983 1.258 ( -1.027 8.739 -0.000) 8.800 1.315 ( 11.308 3.757 0.000) 11.916 1.502 ( -4.718 3.285 -0.000) 5.749 1.537 ( -0.470 -0.531 -0.000) 0.710 1.719 ( 2.453 0.219 0.000) 2.463 1.783 ( -0.375 -2.813 0.000) 2.838 2.459 ( 2.337 -3.756 0.000) 4.423 2.838 ( -3.737 3.496 -0.000) 5.117 2.928 ( 2.368 -2.691 0.000) 3.584 3.174 ( -1.886 2.887 -0.000) 3.449 3.321 ( 4.656 0.599 0.000) 4.694 3.353 ( -2.009 3.535 -0.000) 4.065 3.649 ( 2.062 -9.288 0.000) 9.514 4.046 ( -1.507 2.720 -0.000) 3.110 5.116 ( 1.484 0.050 0.000) 1.485 5.156 ( 0.032 -1.704 0.000) 1.705 5.635 ( -0.486 0.641 -0.000) 0.805 5.985 ( 0.292 3.795 -0.000) 3.806 6.206 ( 0.490 -3.415 0.000) 3.450 6.860 ( -3.114 4.442 -0.000) 5.425 ======================= Grid point 136 (69/80) ======================= q-point: ( 0.25 -0.25 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -8.427 1.373 -0.000) 8.538 1.203 ( -10.041 1.076 -0.000) 10.098 1.358 ( -3.986 1.098 -0.000) 4.135 1.631 ( 2.279 -1.119 0.000) 2.538 1.634 ( 3.600 0.130 0.000) 3.602 1.738 ( 0.787 0.712 0.000) 1.061 1.746 ( 3.553 -0.770 0.000) 3.636 2.454 ( 3.473 -2.356 0.000) 4.197 2.826 ( -3.786 3.004 -0.000) 4.833 2.952 ( 4.556 -1.738 0.000) 4.876 3.173 ( -2.411 1.185 -0.000) 2.686 3.356 ( -3.364 2.005 -0.000) 3.916 3.441 ( 0.042 -8.671 0.000) 8.671 3.498 ( 5.475 2.851 0.000) 6.173 4.045 ( -2.630 1.275 -0.000) 2.922 5.108 ( -0.064 -1.352 0.000) 1.353 5.163 ( 1.668 -0.167 0.000) 1.676 5.635 ( -0.631 0.485 -0.000) 0.796 6.069 ( -0.802 -0.444 -0.000) 0.916 6.117 ( 0.182 -0.310 0.000) 0.360 6.872 ( -3.713 3.069 -0.000) 4.818 ======================= Grid point 140 (70/80) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 7.879 5.413 -3.970) 10.351 1.279 ( 1.444 3.600 -0.606) 3.926 1.355 ( -4.698 3.274 2.741) 6.349 1.587 ( -3.449 0.551 1.996) 4.023 1.629 ( 1.886 2.073 2.929) 4.054 1.668 ( -2.483 -2.223 -1.682) 3.733 1.819 ( 0.666 -3.552 2.350) 4.311 2.409 ( 0.167 -3.740 -2.135) 4.309 2.843 ( 0.963 4.908 -3.443) 6.072 2.913 ( -1.260 -4.710 0.571) 4.909 3.169 ( 0.456 3.869 -2.350) 4.550 3.284 ( -3.340 0.606 0.119) 3.397 3.409 ( 0.802 2.111 1.617) 2.778 3.590 ( 2.950 -6.701 0.887) 7.376 4.013 ( -0.067 3.227 -4.258) 5.343 5.103 ( 0.156 0.147 0.702) 0.734 5.167 ( -0.124 -1.610 0.558) 1.709 5.729 ( 0.027 0.613 7.930) 7.954 5.992 ( -2.061 2.518 -1.318) 3.511 6.150 ( 2.245 -2.628 -2.022) 4.004 6.862 ( -0.407 4.334 -3.709) 5.719 ======================= Grid point 141 (71/80) ======================= q-point: ( 0.40 -0.26 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -6.712 -2.988 -3.740) 8.244 1.228 ( 6.560 -0.322 -6.233) 9.055 1.493 ( -3.021 1.751 4.674) 5.835 1.543 ( 0.791 3.278 -0.492) 3.408 1.628 ( -1.184 2.870 2.708) 4.119 1.713 ( 0.063 -0.589 2.094) 2.176 1.755 ( 0.883 -2.159 2.031) 3.093 2.370 ( 2.502 -2.566 -1.836) 4.027 2.845 ( 0.531 -0.764 0.474) 1.044 2.909 ( -1.026 1.243 -2.179) 2.710 3.206 ( -2.772 2.157 -1.824) 3.958 3.334 ( 4.108 2.313 -1.144) 4.851 3.401 ( 0.349 -4.842 -1.307) 5.027 3.514 ( -0.381 -1.322 4.195) 4.415 4.055 ( -2.365 2.404 -4.459) 5.591 5.118 ( 0.186 -0.833 0.731) 1.124 5.132 ( 1.410 -0.788 0.794) 1.800 5.738 ( -0.719 0.706 7.861) 7.925 6.044 ( 1.273 2.548 -1.645) 3.289 6.096 ( -0.378 -3.583 -2.636) 4.465 6.912 ( -3.286 3.552 -3.563) 6.009 ======================= Grid point 147 (72/80) ======================= q-point: (-0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 2.357 0.067 -4.789) 5.338 1.067 ( -1.720 -8.868 -4.716) 10.190 1.503 ( -0.711 3.876 -0.516) 3.975 1.565 ( -0.021 -1.903 -1.457) 2.397 1.759 ( -0.159 1.842 3.038) 3.556 1.782 ( -1.507 3.110 5.868) 6.811 1.835 ( 2.071 0.578 5.843) 6.226 2.274 ( -0.107 -2.149 -4.932) 5.381 2.859 ( 0.791 2.861 -2.903) 4.153 2.868 ( -0.777 -1.442 1.241) 2.055 3.180 ( 0.212 2.720 -3.953) 4.803 3.285 ( -1.533 -0.188 -0.341) 1.582 3.348 ( 1.275 -4.543 -1.250) 4.881 3.611 ( 0.146 0.141 4.581) 4.586 3.969 ( -0.074 2.460 -5.652) 6.165 5.122 ( 0.088 0.064 0.595) 0.605 5.142 ( -0.082 -1.576 0.423) 1.634 5.958 ( -0.134 1.038 8.896) 8.957 5.979 ( -0.510 0.508 -0.376) 0.812 6.021 ( 0.693 -3.279 -3.462) 4.818 6.848 ( -0.064 3.940 -6.311) 7.440 ======================= Grid point 153 (73/80) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 -0.000 -2.123) 2.123 0.872 ( 0.000 -0.000 -2.123) 2.123 1.508 ( 0.000 -0.000 -1.311) 1.311 1.508 ( 0.000 -0.000 -1.311) 1.311 1.890 ( -0.000 0.000 8.280) 8.280 1.957 ( -0.000 0.000 4.259) 4.259 1.957 ( -0.000 0.000 4.259) 4.259 2.089 ( 0.000 -0.000 -10.663) 10.663 2.824 ( 0.000 -0.000 -3.477) 3.477 2.900 ( -0.000 0.000 2.850) 2.850 3.103 ( 0.000 -0.000 -5.728) 5.728 3.275 ( 0.000 -0.000 -0.268) 0.268 3.275 ( 0.000 -0.000 -0.268) 0.268 3.711 ( -0.000 0.000 4.667) 4.667 3.885 ( 0.000 -0.000 -4.694) 4.694 5.119 ( 0.000 -0.000 -0.927) 0.927 5.119 ( 0.000 -0.000 -0.927) 0.927 5.905 ( 0.000 -0.000 -3.199) 3.199 5.905 ( 0.000 -0.000 -3.199) 3.199 6.236 ( -0.000 0.000 12.683) 12.683 6.746 ( 0.000 -0.000 -7.870) 7.870 ======================= Grid point 179 (74/80) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 9.890 6.697 0.000) 11.944 1.239 ( 1.995 11.336 -0.000) 11.510 1.341 ( -4.405 0.135 -0.000) 4.407 1.580 ( -2.268 3.126 -0.000) 3.862 1.582 ( -3.209 -2.431 -0.000) 4.026 1.709 ( -2.069 -4.210 -0.000) 4.691 1.777 ( 1.306 -2.543 0.000) 2.859 2.430 ( 0.203 -3.826 0.000) 3.832 2.879 ( 1.946 2.636 0.000) 3.276 2.909 ( -2.367 -3.550 -0.000) 4.266 3.204 ( 1.072 3.674 0.000) 3.827 3.283 ( -3.828 0.780 -0.000) 3.906 3.377 ( -0.106 3.787 -0.000) 3.789 3.585 ( 3.870 -8.247 0.000) 9.110 4.062 ( 0.119 3.479 -0.000) 3.481 5.095 ( 0.236 -0.013 0.000) 0.236 5.160 ( -0.199 -1.768 0.000) 1.780 5.641 ( -0.005 0.728 -0.000) 0.728 6.007 ( -2.438 3.078 -0.000) 3.927 6.173 ( 2.618 -2.305 0.000) 3.488 6.901 ( -0.435 4.218 -0.000) 4.240 ======================= Grid point 180 (75/80) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -8.202 -0.904 -0.000) 8.251 1.342 ( 7.051 -0.775 0.000) 7.093 1.383 ( -6.580 3.619 -0.000) 7.510 1.560 ( 3.067 1.436 0.000) 3.387 1.580 ( -1.378 3.489 -0.000) 3.751 1.709 ( 1.640 -1.541 0.000) 2.250 1.725 ( 0.444 -2.019 0.000) 2.067 2.388 ( 2.493 -2.635 0.000) 3.627 2.837 ( 1.437 -1.476 0.000) 2.060 2.936 ( -1.529 1.540 -0.000) 2.170 3.226 ( -2.641 1.922 -0.000) 3.267 3.353 ( 5.516 1.557 0.000) 5.731 3.423 ( -2.562 2.632 -0.000) 3.673 3.454 ( 0.904 -7.729 0.000) 7.782 4.107 ( -2.644 2.566 -0.000) 3.684 5.109 ( 0.185 -1.141 0.000) 1.156 5.122 ( 1.648 -0.719 0.000) 1.798 5.651 ( -0.675 0.677 -0.000) 0.955 6.062 ( 0.722 3.182 -0.000) 3.263 6.125 ( -0.537 -3.508 0.000) 3.549 6.950 ( -3.155 3.442 -0.000) 4.669 ======================= Grid point 186 (76/80) ======================= q-point: ( 0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 4.545 2.404 -6.452) 8.250 1.188 ( -3.606 -6.482 -6.238) 9.692 1.495 ( -0.198 5.925 2.050) 6.272 1.579 ( -0.824 -1.126 0.887) 1.653 1.674 ( -2.494 2.073 3.028) 4.437 1.682 ( 2.321 2.273 3.904) 5.079 1.745 ( 0.496 -3.101 2.509) 4.019 2.341 ( 0.007 -2.442 -1.823) 3.047 2.833 ( 0.023 -2.280 1.136) 2.548 2.926 ( 0.001 2.429 -2.431) 3.436 3.246 ( 1.343 3.038 -2.127) 3.944 3.291 ( -3.149 -0.019 -0.282) 3.162 3.382 ( 1.665 -4.572 -1.970) 5.249 3.518 ( 0.238 0.422 4.160) 4.188 4.083 ( -0.005 2.894 -4.687) 5.508 5.104 ( 0.142 0.013 0.904) 0.916 5.126 ( -0.134 -1.828 0.844) 2.018 5.747 ( 0.003 0.796 7.905) 7.945 6.039 ( -1.094 1.770 -2.383) 3.163 6.089 ( 1.135 -2.560 -2.642) 3.850 6.951 ( -0.075 3.517 -3.419) 4.906 ======================= Grid point 192 (77/80) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 -0.000 -6.010) 6.010 0.957 ( 0.000 -0.000 -6.010) 6.010 1.543 ( 0.000 -0.000 -1.781) 1.781 1.543 ( 0.000 -0.000 -1.781) 1.781 1.758 ( -0.000 0.000 4.572) 4.572 1.844 ( -0.000 0.000 6.295) 6.295 1.844 ( -0.000 0.000 6.295) 6.295 2.247 ( 0.000 -0.000 -4.901) 4.901 2.847 ( -0.000 0.000 2.193) 2.193 2.896 ( 0.000 -0.000 -3.188) 3.188 3.222 ( 0.000 -0.000 -5.323) 5.323 3.282 ( 0.000 -0.000 -0.293) 0.293 3.282 ( 0.000 -0.000 -0.293) 0.293 3.615 ( -0.000 0.000 4.397) 4.397 3.997 ( 0.000 -0.000 -5.916) 5.916 5.123 ( -0.000 0.000 0.533) 0.533 5.123 ( -0.000 0.000 0.533) 0.533 5.972 ( -0.000 0.000 12.022) 12.022 5.983 ( 0.000 -0.000 -4.009) 4.009 5.983 ( 0.000 -0.000 -4.009) 4.009 6.893 ( 0.000 -0.000 -5.986) 5.986 ======================= Grid point 226 (78/80) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 6.059 3.201 0.000) 6.852 1.275 ( -5.528 -5.017 -0.000) 7.465 1.441 ( 1.549 7.527 -0.000) 7.684 1.546 ( -2.054 -1.046 -0.000) 2.305 1.640 ( -0.636 2.204 -0.000) 2.294 1.663 ( 0.274 -0.362 0.000) 0.454 1.715 ( 0.508 -3.110 0.000) 3.151 2.359 ( 0.044 -2.551 0.000) 2.551 2.821 ( -0.002 -2.338 0.000) 2.338 2.953 ( 0.039 1.926 -0.000) 1.927 3.266 ( 2.411 2.028 0.000) 3.150 3.295 ( -4.136 0.108 -0.000) 4.137 3.423 ( 1.838 -5.889 0.000) 6.169 3.452 ( -0.020 2.850 -0.000) 2.850 4.137 ( 0.029 3.073 -0.000) 3.073 5.093 ( 0.180 -0.074 0.000) 0.194 5.116 ( -0.172 -1.958 0.000) 1.966 5.659 ( -0.001 0.774 -0.000) 0.774 6.065 ( -1.289 2.270 -0.000) 2.611 6.119 ( 1.330 -2.310 0.000) 2.666 6.988 ( -0.081 3.360 -0.000) 3.361 ======================= Grid point 232 (79/80) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 -0.000 -7.465) 7.465 1.106 ( 0.000 -0.000 -7.465) 7.465 1.566 ( -0.000 0.000 0.335) 0.335 1.566 ( -0.000 0.000 0.335) 0.335 1.689 ( -0.000 0.000 2.075) 2.075 1.712 ( -0.000 0.000 5.243) 5.243 1.712 ( -0.000 0.000 5.243) 5.243 2.314 ( 0.000 -0.000 -1.757) 1.757 2.810 ( -0.000 0.000 1.206) 1.206 2.951 ( 0.000 -0.000 -1.945) 1.945 3.286 ( 0.000 -0.000 -0.113) 0.113 3.286 ( 0.000 -0.000 -0.113) 0.113 3.319 ( 0.000 -0.000 -3.800) 3.800 3.530 ( -0.000 0.000 3.536) 3.536 4.117 ( 0.000 -0.000 -4.872) 4.872 5.104 ( -0.000 0.000 0.971) 0.971 5.104 ( -0.000 0.000 0.971) 0.971 5.756 ( -0.000 0.000 7.940) 7.940 6.059 ( 0.000 -0.000 -2.908) 2.908 6.059 ( 0.000 -0.000 -2.908) 2.908 6.991 ( 0.000 -0.000 -3.237) 3.237 ======================= Grid point 273 (80/80) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.000 0.000 -0.000) 0.000 1.208 ( 0.000 -0.000 0.000) 0.000 1.535 ( 0.000 0.000 -0.000) 0.000 1.535 ( 0.000 -0.000 0.000) 0.000 1.664 ( 0.000 0.000 -0.000) 0.000 1.664 ( 0.000 -0.000 0.000) 0.000 1.668 ( -0.000 0.000 0.000) 0.000 2.331 ( 0.000 -0.000 -0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.287 ( -0.000 0.000 -0.000) 0.000 3.287 ( 0.000 -0.000 0.000) 0.000 3.366 ( 0.000 -0.000 0.000) 0.000 3.484 ( 0.000 -0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.092 ( -0.000 0.000 0.000) 0.000 5.668 ( 0.000 -0.000 -0.000) 0.000 6.092 ( -0.000 0.000 0.000) 0.000 6.092 ( 0.000 -0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10584 10.0 104.088 104.088 111.515 0.000 0.000 -0.000 3/10584 20.0 33.766 33.766 38.724 0.000 0.000 -0.000 3/10584 30.0 20.917 20.917 24.689 0.000 0.000 -0.000 3/10584 40.0 14.924 14.924 18.298 0.000 0.000 -0.000 3/10584 50.0 11.543 11.543 14.581 0.000 0.000 -0.000 3/10584 60.0 9.410 9.410 12.160 0.000 0.000 -0.000 3/10584 70.0 7.950 7.950 10.462 0.000 0.000 -0.000 3/10584 80.0 6.892 6.892 9.205 0.000 0.000 -0.000 3/10584 90.0 6.089 6.089 8.234 0.000 0.000 -0.000 3/10584 100.0 5.458 5.458 7.459 0.000 0.000 -0.000 3/10584 110.0 4.950 4.950 6.824 0.000 0.000 -0.000 3/10584 120.0 4.530 4.530 6.293 0.000 0.000 -0.000 3/10584 130.0 4.178 4.178 5.842 0.000 0.000 -0.000 3/10584 140.0 3.878 3.878 5.454 0.000 0.000 -0.000 3/10584 150.0 3.619 3.619 5.115 0.000 0.000 -0.000 3/10584 160.0 3.394 3.394 4.816 0.000 0.000 -0.000 3/10584 170.0 3.195 3.195 4.552 0.000 0.000 -0.000 3/10584 180.0 3.019 3.019 4.315 0.000 0.000 -0.000 3/10584 190.0 2.861 2.861 4.102 0.000 0.000 -0.000 3/10584 200.0 2.719 2.719 3.909 0.000 0.000 -0.000 3/10584 210.0 2.591 2.591 3.734 0.000 0.000 -0.000 3/10584 220.0 2.475 2.475 3.573 0.000 0.000 -0.000 3/10584 230.0 2.369 2.369 3.427 0.000 0.000 -0.000 3/10584 240.0 2.271 2.271 3.291 0.000 0.000 -0.000 3/10584 250.0 2.181 2.181 3.167 0.000 0.000 -0.000 3/10584 260.0 2.099 2.099 3.051 0.000 0.000 -0.000 3/10584 270.0 2.022 2.022 2.943 0.000 0.000 -0.000 3/10584 280.0 1.951 1.951 2.843 0.000 0.000 -0.000 3/10584 290.0 1.884 1.884 2.750 0.000 0.000 -0.000 3/10584 300.0 1.822 1.822 2.662 0.000 0.000 -0.000 3/10584 310.0 1.764 1.764 2.580 0.000 0.000 -0.000 3/10584 320.0 1.710 1.710 2.503 0.000 0.000 -0.000 3/10584 330.0 1.659 1.659 2.430 0.000 0.000 -0.000 3/10584 340.0 1.611 1.611 2.361 0.000 0.000 -0.000 3/10584 350.0 1.565 1.565 2.296 0.000 0.000 -0.000 3/10584 360.0 1.523 1.523 2.235 0.000 0.000 -0.000 3/10584 370.0 1.482 1.482 2.177 0.000 0.000 -0.000 3/10584 380.0 1.444 1.444 2.122 0.000 0.000 -0.000 3/10584 390.0 1.407 1.407 2.069 0.000 0.000 -0.000 3/10584 400.0 1.372 1.372 2.019 0.000 0.000 -0.000 3/10584 410.0 1.339 1.339 1.972 0.000 0.000 -0.000 3/10584 420.0 1.308 1.308 1.926 0.000 0.000 -0.000 3/10584 430.0 1.278 1.278 1.883 0.000 0.000 -0.000 3/10584 440.0 1.249 1.249 1.841 0.000 0.000 -0.000 3/10584 450.0 1.222 1.222 1.802 0.000 0.000 -0.000 3/10584 460.0 1.195 1.195 1.764 0.000 0.000 -0.000 3/10584 470.0 1.170 1.170 1.727 0.000 0.000 -0.000 3/10584 480.0 1.146 1.146 1.692 0.000 0.000 -0.000 3/10584 490.0 1.123 1.123 1.659 0.000 0.000 -0.000 3/10584 500.0 1.101 1.101 1.627 0.000 0.000 -0.000 3/10584 510.0 1.080 1.080 1.596 0.000 0.000 -0.000 3/10584 520.0 1.059 1.059 1.566 0.000 0.000 -0.000 3/10584 530.0 1.039 1.039 1.537 0.000 0.000 -0.000 3/10584 540.0 1.020 1.020 1.509 0.000 0.000 -0.000 3/10584 550.0 1.002 1.002 1.482 0.000 0.000 -0.000 3/10584 560.0 0.984 0.984 1.457 0.000 0.000 -0.000 3/10584 570.0 0.967 0.967 1.432 0.000 0.000 -0.000 3/10584 580.0 0.951 0.951 1.408 0.000 0.000 -0.000 3/10584 590.0 0.935 0.935 1.384 0.000 0.000 -0.000 3/10584 600.0 0.919 0.919 1.362 0.000 0.000 -0.000 3/10584 610.0 0.904 0.904 1.340 0.000 0.000 -0.000 3/10584 620.0 0.890 0.890 1.319 0.000 0.000 -0.000 3/10584 630.0 0.876 0.876 1.298 0.000 0.000 -0.000 3/10584 640.0 0.863 0.863 1.279 0.000 0.000 -0.000 3/10584 650.0 0.849 0.849 1.259 0.000 0.000 -0.000 3/10584 660.0 0.837 0.837 1.241 0.000 0.000 -0.000 3/10584 670.0 0.824 0.824 1.223 0.000 0.000 -0.000 3/10584 680.0 0.812 0.812 1.205 0.000 0.000 -0.000 3/10584 690.0 0.801 0.801 1.188 0.000 0.000 -0.000 3/10584 700.0 0.789 0.789 1.171 0.000 0.000 -0.000 3/10584 710.0 0.778 0.778 1.155 0.000 0.000 -0.000 3/10584 720.0 0.768 0.768 1.139 0.000 0.000 -0.000 3/10584 730.0 0.757 0.757 1.124 0.000 0.000 -0.000 3/10584 740.0 0.747 0.747 1.109 0.000 0.000 -0.000 3/10584 750.0 0.737 0.737 1.095 0.000 0.000 -0.000 3/10584 760.0 0.728 0.728 1.080 0.000 0.000 -0.000 3/10584 770.0 0.718 0.718 1.067 0.000 0.000 -0.000 3/10584 780.0 0.709 0.709 1.053 0.000 0.000 -0.000 3/10584 790.0 0.700 0.700 1.040 0.000 0.000 -0.000 3/10584 800.0 0.691 0.691 1.027 0.000 0.000 -0.000 3/10584 810.0 0.683 0.683 1.015 0.000 0.000 -0.000 3/10584 820.0 0.675 0.675 1.003 0.000 0.000 -0.000 3/10584 830.0 0.667 0.667 0.991 0.000 0.000 -0.000 3/10584 840.0 0.659 0.659 0.979 0.000 0.000 -0.000 3/10584 850.0 0.651 0.651 0.968 0.000 0.000 -0.000 3/10584 860.0 0.644 0.644 0.957 0.000 0.000 -0.000 3/10584 870.0 0.636 0.636 0.946 0.000 0.000 -0.000 3/10584 880.0 0.629 0.629 0.935 0.000 0.000 -0.000 3/10584 890.0 0.622 0.622 0.925 0.000 0.000 -0.000 3/10584 900.0 0.615 0.615 0.915 0.000 0.000 -0.000 3/10584 910.0 0.609 0.609 0.905 0.000 0.000 -0.000 3/10584 920.0 0.602 0.602 0.895 0.000 0.000 -0.000 3/10584 930.0 0.596 0.596 0.886 0.000 0.000 -0.000 3/10584 940.0 0.589 0.589 0.877 0.000 0.000 -0.000 3/10584 950.0 0.583 0.583 0.868 0.000 0.000 -0.000 3/10584 960.0 0.577 0.577 0.859 0.000 0.000 -0.000 3/10584 970.0 0.571 0.571 0.850 0.000 0.000 -0.000 3/10584 980.0 0.565 0.565 0.841 0.000 0.000 -0.000 3/10584 990.0 0.560 0.560 0.833 0.000 0.000 -0.000 3/10584 1000.0 0.554 0.554 0.825 0.000 0.000 -0.000 3/10584 Thermal conductivity related properties were written into "kappa-m1684.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:08:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|