----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:29:34]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.212661365000000 -4.087319965000000 0.000000000000000 b 5.212661365000000 4.087319965000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.236727680000000 Atomic positions (fractional): *1 K 0.17788303589417 0.47771401191811 0.75000000000000 39.098 2 K 0.82211696410583 0.52228598808189 0.25000000000000 39.098 3 K 0.52228598808189 0.82211696410583 0.75000000000000 39.098 4 K 0.47771401191811 0.17788303589417 0.25000000000000 39.098 *5 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 6 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 *7 Sb 0.73408599959257 0.26591400040743 0.75000000000000 121.760 8 Sb 0.26591400040743 0.73408599959257 0.25000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.425322730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.174639930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.236727680000000 Atomic positions (fractional): *1 K 0.32779852390614 0.14991548801197 0.75000000000000 39.098 > 1 2 K 0.67220147609386 0.85008451198803 0.25000000000000 39.098 > 2 3 K 0.67220147609386 0.14991548801197 0.75000000000000 39.098 > 3 4 K 0.32779852390614 0.85008451198803 0.25000000000000 39.098 > 4 5 K 0.82779852390614 0.64991548801197 0.75000000000000 39.098 > 1 6 K 0.17220147609386 0.35008451198803 0.25000000000000 39.098 > 2 7 K 0.17220147609386 0.64991548801197 0.75000000000000 39.098 > 3 8 K 0.82779852390614 0.35008451198803 0.25000000000000 39.098 > 4 *9 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 5 10 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 6 11 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 5 12 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 6 *13 Sb 0.50000000000000 0.76591400040743 0.75000000000000 121.760 > 7 14 Sb 0.50000000000000 0.23408599959257 0.25000000000000 121.760 > 8 15 Sb 0.00000000000000 0.26591400040743 0.75000000000000 121.760 > 7 16 Sb 0.00000000000000 0.73408599959257 0.25000000000000 121.760 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.850645459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.349279859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.473455360000001 Atomic positions (fractional): *1 K 0.16389926195307 0.07495774400598 0.37500000000000 39.098 > 1 2 K 0.66389926195307 0.07495774400598 0.37500000000000 39.098 > 1 3 K 0.16389926195307 0.57495774400598 0.37500000000000 39.098 > 1 4 K 0.66389926195307 0.57495774400598 0.37500000000000 39.098 > 1 5 K 0.16389926195307 0.07495774400598 0.87500000000000 39.098 > 1 6 K 0.66389926195307 0.07495774400598 0.87500000000000 39.098 > 1 7 K 0.16389926195307 0.57495774400598 0.87500000000000 39.098 > 1 8 K 0.66389926195307 0.57495774400598 0.87500000000000 39.098 > 1 9 K 0.33610073804693 0.42504225599402 0.12500000000000 39.098 > 2 10 K 0.83610073804693 0.42504225599402 0.12500000000000 39.098 > 2 11 K 0.33610073804693 0.92504225599402 0.12500000000000 39.098 > 2 12 K 0.83610073804693 0.92504225599402 0.12500000000000 39.098 > 2 13 K 0.33610073804693 0.42504225599402 0.62500000000000 39.098 > 2 14 K 0.83610073804693 0.42504225599402 0.62500000000000 39.098 > 2 15 K 0.33610073804693 0.92504225599402 0.62500000000000 39.098 > 2 16 K 0.83610073804693 0.92504225599402 0.62500000000000 39.098 > 2 17 K 0.33610073804693 0.07495774400598 0.37500000000000 39.098 > 3 18 K 0.83610073804693 0.07495774400598 0.37500000000000 39.098 > 3 19 K 0.33610073804693 0.57495774400598 0.37500000000000 39.098 > 3 20 K 0.83610073804693 0.57495774400598 0.37500000000000 39.098 > 3 21 K 0.33610073804693 0.07495774400598 0.87500000000000 39.098 > 3 22 K 0.83610073804693 0.07495774400598 0.87500000000000 39.098 > 3 23 K 0.33610073804693 0.57495774400598 0.87500000000000 39.098 > 3 24 K 0.83610073804693 0.57495774400598 0.87500000000000 39.098 > 3 25 K 0.16389926195307 0.42504225599402 0.12500000000000 39.098 > 4 26 K 0.66389926195307 0.42504225599402 0.12500000000000 39.098 > 4 27 K 0.16389926195307 0.92504225599402 0.12500000000000 39.098 > 4 28 K 0.66389926195307 0.92504225599402 0.12500000000000 39.098 > 4 29 K 0.16389926195307 0.42504225599402 0.62500000000000 39.098 > 4 30 K 0.66389926195307 0.42504225599402 0.62500000000000 39.098 > 4 31 K 0.16389926195307 0.92504225599402 0.62500000000000 39.098 > 4 32 K 0.66389926195307 0.92504225599402 0.62500000000000 39.098 > 4 33 K 0.41389926195307 0.32495774400598 0.37500000000000 39.098 > 1 34 K 0.91389926195307 0.32495774400598 0.37500000000000 39.098 > 1 35 K 0.41389926195307 0.82495774400598 0.37500000000000 39.098 > 1 36 K 0.91389926195307 0.82495774400598 0.37500000000000 39.098 > 1 37 K 0.41389926195307 0.32495774400598 0.87500000000000 39.098 > 1 38 K 0.91389926195307 0.32495774400598 0.87500000000000 39.098 > 1 39 K 0.41389926195307 0.82495774400598 0.87500000000000 39.098 > 1 40 K 0.91389926195307 0.82495774400598 0.87500000000000 39.098 > 1 41 K 0.08610073804693 0.17504225599402 0.12500000000000 39.098 > 2 42 K 0.58610073804693 0.17504225599402 0.12500000000000 39.098 > 2 43 K 0.08610073804693 0.67504225599402 0.12500000000000 39.098 > 2 44 K 0.58610073804693 0.67504225599402 0.12500000000000 39.098 > 2 45 K 0.08610073804693 0.17504225599402 0.62500000000000 39.098 > 2 46 K 0.58610073804693 0.17504225599402 0.62500000000000 39.098 > 2 47 K 0.08610073804693 0.67504225599402 0.62500000000000 39.098 > 2 48 K 0.58610073804693 0.67504225599402 0.62500000000000 39.098 > 2 49 K 0.08610073804693 0.32495774400598 0.37500000000000 39.098 > 3 50 K 0.58610073804693 0.32495774400598 0.37500000000000 39.098 > 3 51 K 0.08610073804693 0.82495774400598 0.37500000000000 39.098 > 3 52 K 0.58610073804693 0.82495774400598 0.37500000000000 39.098 > 3 53 K 0.08610073804693 0.32495774400598 0.87500000000000 39.098 > 3 54 K 0.58610073804693 0.32495774400598 0.87500000000000 39.098 > 3 55 K 0.08610073804693 0.82495774400598 0.87500000000000 39.098 > 3 56 K 0.58610073804693 0.82495774400598 0.87500000000000 39.098 > 3 57 K 0.41389926195307 0.17504225599402 0.12500000000000 39.098 > 4 58 K 0.91389926195307 0.17504225599402 0.12500000000000 39.098 > 4 59 K 0.41389926195307 0.67504225599402 0.12500000000000 39.098 > 4 60 K 0.91389926195307 0.67504225599402 0.12500000000000 39.098 > 4 61 K 0.41389926195307 0.17504225599402 0.62500000000000 39.098 > 4 62 K 0.91389926195307 0.17504225599402 0.62500000000000 39.098 > 4 63 K 0.41389926195307 0.67504225599402 0.62500000000000 39.098 > 4 64 K 0.91389926195307 0.67504225599402 0.62500000000000 39.098 > 4 *65 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 5 66 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 5 67 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 5 68 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 5 69 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 5 70 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 5 71 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 5 72 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 5 73 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 6 74 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 6 75 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 6 76 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 6 77 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 6 78 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 6 79 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 6 80 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 6 81 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 5 82 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 5 83 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 5 84 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 5 85 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 5 86 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 5 87 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 5 88 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 5 89 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 6 90 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 6 91 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 6 92 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 6 93 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 6 94 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 6 95 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 6 96 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 6 *97 Sb 0.25000000000000 0.38295700020372 0.37500000000000 121.760 > 7 98 Sb 0.75000000000000 0.38295700020372 0.37500000000000 121.760 > 7 99 Sb 0.25000000000000 0.88295700020372 0.37500000000000 121.760 > 7 100 Sb 0.75000000000000 0.88295700020372 0.37500000000000 121.760 > 7 101 Sb 0.25000000000000 0.38295700020372 0.87500000000000 121.760 > 7 102 Sb 0.75000000000000 0.38295700020372 0.87500000000000 121.760 > 7 103 Sb 0.25000000000000 0.88295700020372 0.87500000000000 121.760 > 7 104 Sb 0.75000000000000 0.88295700020372 0.87500000000000 121.760 > 7 105 Sb 0.25000000000000 0.11704299979628 0.12500000000000 121.760 > 8 106 Sb 0.75000000000000 0.11704299979628 0.12500000000000 121.760 > 8 107 Sb 0.25000000000000 0.61704299979628 0.12500000000000 121.760 > 8 108 Sb 0.75000000000000 0.61704299979628 0.12500000000000 121.760 > 8 109 Sb 0.25000000000000 0.11704299979628 0.62500000000000 121.760 > 8 110 Sb 0.75000000000000 0.11704299979628 0.62500000000000 121.760 > 8 111 Sb 0.25000000000000 0.61704299979628 0.62500000000000 121.760 > 8 112 Sb 0.75000000000000 0.61704299979628 0.62500000000000 121.760 > 8 113 Sb 0.00000000000000 0.13295700020372 0.37500000000000 121.760 > 7 114 Sb 0.50000000000000 0.13295700020372 0.37500000000000 121.760 > 7 115 Sb 0.00000000000000 0.63295700020372 0.37500000000000 121.760 > 7 116 Sb 0.50000000000000 0.63295700020372 0.37500000000000 121.760 > 7 117 Sb 0.00000000000000 0.13295700020372 0.87500000000000 121.760 > 7 118 Sb 0.50000000000000 0.13295700020372 0.87500000000000 121.760 > 7 119 Sb 0.00000000000000 0.63295700020372 0.87500000000000 121.760 > 7 120 Sb 0.50000000000000 0.63295700020372 0.87500000000000 121.760 > 7 121 Sb 0.00000000000000 0.36704299979628 0.12500000000000 121.760 > 8 122 Sb 0.50000000000000 0.36704299979628 0.12500000000000 121.760 > 8 123 Sb 0.00000000000000 0.86704299979628 0.12500000000000 121.760 > 8 124 Sb 0.50000000000000 0.86704299979628 0.12500000000000 121.760 > 8 125 Sb 0.00000000000000 0.36704299979628 0.62500000000000 121.760 > 8 126 Sb 0.50000000000000 0.36704299979628 0.62500000000000 121.760 > 8 127 Sb 0.00000000000000 0.86704299979628 0.62500000000000 121.760 > 8 128 Sb 0.50000000000000 0.86704299979628 0.62500000000000 121.760 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7409808 0.0000000 0.0000000 0.0000000 8.8082817 0.0000000 0.0000000 0.0000000 10.4662231 -------------------------- Born effective charges -------------------------- 1 K 1.1617833 0.0379959 0.0000000 0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 2 K 1.1617833 0.0379959 0.0000000 0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 3 K 1.1617833 -0.0379959 0.0000000 -0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 4 K 1.1617833 -0.0379959 0.0000000 -0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 5 Ag -0.6708471 0.0000000 0.0000000 0.0000000 0.5690784 -0.6784364 0.0000000 -1.4995698 0.4844300 6 Ag -0.6708471 0.0000000 0.0000000 0.0000000 0.5690784 0.6784364 0.0000000 1.4995698 0.4844300 7 Sb -1.6527195 0.0000000 0.0000000 0.0000000 -2.8962538 0.0000000 0.0000000 0.0000000 -2.7075576 8 Sb -1.6527195 0.0000000 0.0000000 0.0000000 -2.8962538 0.0000000 0.0000000 0.0000000 -2.7075576 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.687 Solver_block: 160 / 160 - Time: 0.458 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yz) -0.00000000 (yz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yz) -0.00000000 (yz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:29:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:43]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.212661365000000 -4.087319965000000 0.000000000000000 b 5.212661365000000 4.087319965000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.236727680000000 Atomic positions (fractional): 1 K 0.17788303589417 0.47771401191811 0.75000000000000 39.098 2 K 0.82211696410583 0.52228598808189 0.25000000000000 39.098 3 K 0.52228598808189 0.82211696410583 0.75000000000000 39.098 4 K 0.47771401191811 0.17788303589417 0.25000000000000 39.098 5 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 6 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 7 Sb 0.73408599959257 0.26591400040743 0.75000000000000 121.760 8 Sb 0.26591400040743 0.73408599959257 0.25000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.850645459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.349279859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.473455360000001 Atomic positions (fractional): 1 K 0.16389926195307 0.07495774400598 0.37500000000000 39.098 > 1 2 K 0.66389926195307 0.07495774400598 0.37500000000000 39.098 > 1 3 K 0.16389926195307 0.57495774400598 0.37500000000000 39.098 > 1 4 K 0.66389926195307 0.57495774400598 0.37500000000000 39.098 > 1 5 K 0.16389926195307 0.07495774400598 0.87500000000000 39.098 > 1 6 K 0.66389926195307 0.07495774400598 0.87500000000000 39.098 > 1 7 K 0.16389926195307 0.57495774400598 0.87500000000000 39.098 > 1 8 K 0.66389926195307 0.57495774400598 0.87500000000000 39.098 > 1 9 K 0.33610073804693 0.42504225599402 0.12500000000000 39.098 > 9 10 K 0.83610073804693 0.42504225599402 0.12500000000000 39.098 > 9 11 K 0.33610073804693 0.92504225599402 0.12500000000000 39.098 > 9 12 K 0.83610073804693 0.92504225599402 0.12500000000000 39.098 > 9 13 K 0.33610073804693 0.42504225599402 0.62500000000000 39.098 > 9 14 K 0.83610073804693 0.42504225599402 0.62500000000000 39.098 > 9 15 K 0.33610073804693 0.92504225599402 0.62500000000000 39.098 > 9 16 K 0.83610073804693 0.92504225599402 0.62500000000000 39.098 > 9 17 K 0.33610073804693 0.07495774400598 0.37500000000000 39.098 > 17 18 K 0.83610073804693 0.07495774400598 0.37500000000000 39.098 > 17 19 K 0.33610073804693 0.57495774400598 0.37500000000000 39.098 > 17 20 K 0.83610073804693 0.57495774400598 0.37500000000000 39.098 > 17 21 K 0.33610073804693 0.07495774400598 0.87500000000000 39.098 > 17 22 K 0.83610073804693 0.07495774400598 0.87500000000000 39.098 > 17 23 K 0.33610073804693 0.57495774400598 0.87500000000000 39.098 > 17 24 K 0.83610073804693 0.57495774400598 0.87500000000000 39.098 > 17 25 K 0.16389926195307 0.42504225599402 0.12500000000000 39.098 > 25 26 K 0.66389926195307 0.42504225599402 0.12500000000000 39.098 > 25 27 K 0.16389926195307 0.92504225599402 0.12500000000000 39.098 > 25 28 K 0.66389926195307 0.92504225599402 0.12500000000000 39.098 > 25 29 K 0.16389926195307 0.42504225599402 0.62500000000000 39.098 > 25 30 K 0.66389926195307 0.42504225599402 0.62500000000000 39.098 > 25 31 K 0.16389926195307 0.92504225599402 0.62500000000000 39.098 > 25 32 K 0.66389926195307 0.92504225599402 0.62500000000000 39.098 > 25 33 K 0.41389926195307 0.32495774400598 0.37500000000000 39.098 > 1 34 K 0.91389926195307 0.32495774400598 0.37500000000000 39.098 > 1 35 K 0.41389926195307 0.82495774400598 0.37500000000000 39.098 > 1 36 K 0.91389926195307 0.82495774400598 0.37500000000000 39.098 > 1 37 K 0.41389926195307 0.32495774400598 0.87500000000000 39.098 > 1 38 K 0.91389926195307 0.32495774400598 0.87500000000000 39.098 > 1 39 K 0.41389926195307 0.82495774400598 0.87500000000000 39.098 > 1 40 K 0.91389926195307 0.82495774400598 0.87500000000000 39.098 > 1 41 K 0.08610073804693 0.17504225599402 0.12500000000000 39.098 > 9 42 K 0.58610073804693 0.17504225599402 0.12500000000000 39.098 > 9 43 K 0.08610073804693 0.67504225599402 0.12500000000000 39.098 > 9 44 K 0.58610073804693 0.67504225599402 0.12500000000000 39.098 > 9 45 K 0.08610073804693 0.17504225599402 0.62500000000000 39.098 > 9 46 K 0.58610073804693 0.17504225599402 0.62500000000000 39.098 > 9 47 K 0.08610073804693 0.67504225599402 0.62500000000000 39.098 > 9 48 K 0.58610073804693 0.67504225599402 0.62500000000000 39.098 > 9 49 K 0.08610073804693 0.32495774400598 0.37500000000000 39.098 > 17 50 K 0.58610073804693 0.32495774400598 0.37500000000000 39.098 > 17 51 K 0.08610073804693 0.82495774400598 0.37500000000000 39.098 > 17 52 K 0.58610073804693 0.82495774400598 0.37500000000000 39.098 > 17 53 K 0.08610073804693 0.32495774400598 0.87500000000000 39.098 > 17 54 K 0.58610073804693 0.32495774400598 0.87500000000000 39.098 > 17 55 K 0.08610073804693 0.82495774400598 0.87500000000000 39.098 > 17 56 K 0.58610073804693 0.82495774400598 0.87500000000000 39.098 > 17 57 K 0.41389926195307 0.17504225599402 0.12500000000000 39.098 > 25 58 K 0.91389926195307 0.17504225599402 0.12500000000000 39.098 > 25 59 K 0.41389926195307 0.67504225599402 0.12500000000000 39.098 > 25 60 K 0.91389926195307 0.67504225599402 0.12500000000000 39.098 > 25 61 K 0.41389926195307 0.17504225599402 0.62500000000000 39.098 > 25 62 K 0.91389926195307 0.17504225599402 0.62500000000000 39.098 > 25 63 K 0.41389926195307 0.67504225599402 0.62500000000000 39.098 > 25 64 K 0.91389926195307 0.67504225599402 0.62500000000000 39.098 > 25 65 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 65 66 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 65 67 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 65 68 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 65 69 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 65 70 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 65 71 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 65 72 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 65 73 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 73 74 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 73 75 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 73 76 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 73 77 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 73 78 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 73 79 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 73 80 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 73 81 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 65 82 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 65 83 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 65 84 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 65 85 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 65 86 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 65 87 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 65 88 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 65 89 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 73 90 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 73 91 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 73 92 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 73 93 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 73 94 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 73 95 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 73 96 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 73 97 Sb 0.25000000000000 0.38295700020372 0.37500000000000 121.760 > 97 98 Sb 0.75000000000000 0.38295700020372 0.37500000000000 121.760 > 97 99 Sb 0.25000000000000 0.88295700020372 0.37500000000000 121.760 > 97 100 Sb 0.75000000000000 0.88295700020372 0.37500000000000 121.760 > 97 101 Sb 0.25000000000000 0.38295700020372 0.87500000000000 121.760 > 97 102 Sb 0.75000000000000 0.38295700020372 0.87500000000000 121.760 > 97 103 Sb 0.25000000000000 0.88295700020372 0.87500000000000 121.760 > 97 104 Sb 0.75000000000000 0.88295700020372 0.87500000000000 121.760 > 97 105 Sb 0.25000000000000 0.11704299979628 0.12500000000000 121.760 > 105 106 Sb 0.75000000000000 0.11704299979628 0.12500000000000 121.760 > 105 107 Sb 0.25000000000000 0.61704299979628 0.12500000000000 121.760 > 105 108 Sb 0.75000000000000 0.61704299979628 0.12500000000000 121.760 > 105 109 Sb 0.25000000000000 0.11704299979628 0.62500000000000 121.760 > 105 110 Sb 0.75000000000000 0.11704299979628 0.62500000000000 121.760 > 105 111 Sb 0.25000000000000 0.61704299979628 0.62500000000000 121.760 > 105 112 Sb 0.75000000000000 0.61704299979628 0.62500000000000 121.760 > 105 113 Sb 0.00000000000000 0.13295700020372 0.37500000000000 121.760 > 97 114 Sb 0.50000000000000 0.13295700020372 0.37500000000000 121.760 > 97 115 Sb 0.00000000000000 0.63295700020372 0.37500000000000 121.760 > 97 116 Sb 0.50000000000000 0.63295700020372 0.37500000000000 121.760 > 97 117 Sb 0.00000000000000 0.13295700020372 0.87500000000000 121.760 > 97 118 Sb 0.50000000000000 0.13295700020372 0.87500000000000 121.760 > 97 119 Sb 0.00000000000000 0.63295700020372 0.87500000000000 121.760 > 97 120 Sb 0.50000000000000 0.63295700020372 0.87500000000000 121.760 > 97 121 Sb 0.00000000000000 0.36704299979628 0.12500000000000 121.760 > 105 122 Sb 0.50000000000000 0.36704299979628 0.12500000000000 121.760 > 105 123 Sb 0.00000000000000 0.86704299979628 0.12500000000000 121.760 > 105 124 Sb 0.50000000000000 0.86704299979628 0.12500000000000 121.760 > 105 125 Sb 0.00000000000000 0.36704299979628 0.62500000000000 121.760 > 105 126 Sb 0.50000000000000 0.36704299979628 0.62500000000000 121.760 > 105 127 Sb 0.00000000000000 0.86704299979628 0.62500000000000 121.760 > 105 128 Sb 0.50000000000000 0.86704299979628 0.62500000000000 121.760 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7409808 0.0000000 0.0000000 0.0000000 8.8082817 0.0000000 0.0000000 0.0000000 10.4662231 -------------------------- Born effective charges -------------------------- 1 K 1.1617833 0.0379959 0.0000000 0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 2 K 1.1617833 0.0379959 0.0000000 0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 3 K 1.1617833 -0.0379959 0.0000000 -0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 4 K 1.1617833 -0.0379959 0.0000000 -0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 5 Ag -0.6708471 0.0000000 0.0000000 0.0000000 0.5690784 -0.6784364 0.0000000 -1.4995698 0.4844300 6 Ag -0.6708471 0.0000000 0.0000000 0.0000000 0.5690784 0.6784364 0.0000000 1.4995698 0.4844300 7 Sb -1.6527195 0.0000000 0.0000000 0.0000000 -2.8962538 0.0000000 0.0000000 0.0000000 -2.7075576 8 Sb -1.6527195 0.0000000 0.0000000 0.0000000 -2.8962538 0.0000000 0.0000000 0.0000000 -2.7075576 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:29:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:54]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.212661365000000 -4.087319965000000 0.000000000000000 b 5.212661365000000 4.087319965000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.236727680000000 Atomic positions (fractional): 1 K 0.17788303589417 0.47771401191811 0.75000000000000 39.098 2 K 0.82211696410583 0.52228598808189 0.25000000000000 39.098 3 K 0.52228598808189 0.82211696410583 0.75000000000000 39.098 4 K 0.47771401191811 0.17788303589417 0.25000000000000 39.098 5 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 6 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 7 Sb 0.73408599959257 0.26591400040743 0.75000000000000 121.760 8 Sb 0.26591400040743 0.73408599959257 0.25000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.850645459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.349279859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.473455360000001 Atomic positions (fractional): 1 K 0.16389926195307 0.07495774400598 0.37500000000000 39.098 > 1 2 K 0.66389926195307 0.07495774400598 0.37500000000000 39.098 > 1 3 K 0.16389926195307 0.57495774400598 0.37500000000000 39.098 > 1 4 K 0.66389926195307 0.57495774400598 0.37500000000000 39.098 > 1 5 K 0.16389926195307 0.07495774400598 0.87500000000000 39.098 > 1 6 K 0.66389926195307 0.07495774400598 0.87500000000000 39.098 > 1 7 K 0.16389926195307 0.57495774400598 0.87500000000000 39.098 > 1 8 K 0.66389926195307 0.57495774400598 0.87500000000000 39.098 > 1 9 K 0.33610073804693 0.42504225599402 0.12500000000000 39.098 > 9 10 K 0.83610073804693 0.42504225599402 0.12500000000000 39.098 > 9 11 K 0.33610073804693 0.92504225599402 0.12500000000000 39.098 > 9 12 K 0.83610073804693 0.92504225599402 0.12500000000000 39.098 > 9 13 K 0.33610073804693 0.42504225599402 0.62500000000000 39.098 > 9 14 K 0.83610073804693 0.42504225599402 0.62500000000000 39.098 > 9 15 K 0.33610073804693 0.92504225599402 0.62500000000000 39.098 > 9 16 K 0.83610073804693 0.92504225599402 0.62500000000000 39.098 > 9 17 K 0.33610073804693 0.07495774400598 0.37500000000000 39.098 > 17 18 K 0.83610073804693 0.07495774400598 0.37500000000000 39.098 > 17 19 K 0.33610073804693 0.57495774400598 0.37500000000000 39.098 > 17 20 K 0.83610073804693 0.57495774400598 0.37500000000000 39.098 > 17 21 K 0.33610073804693 0.07495774400598 0.87500000000000 39.098 > 17 22 K 0.83610073804693 0.07495774400598 0.87500000000000 39.098 > 17 23 K 0.33610073804693 0.57495774400598 0.87500000000000 39.098 > 17 24 K 0.83610073804693 0.57495774400598 0.87500000000000 39.098 > 17 25 K 0.16389926195307 0.42504225599402 0.12500000000000 39.098 > 25 26 K 0.66389926195307 0.42504225599402 0.12500000000000 39.098 > 25 27 K 0.16389926195307 0.92504225599402 0.12500000000000 39.098 > 25 28 K 0.66389926195307 0.92504225599402 0.12500000000000 39.098 > 25 29 K 0.16389926195307 0.42504225599402 0.62500000000000 39.098 > 25 30 K 0.66389926195307 0.42504225599402 0.62500000000000 39.098 > 25 31 K 0.16389926195307 0.92504225599402 0.62500000000000 39.098 > 25 32 K 0.66389926195307 0.92504225599402 0.62500000000000 39.098 > 25 33 K 0.41389926195307 0.32495774400598 0.37500000000000 39.098 > 1 34 K 0.91389926195307 0.32495774400598 0.37500000000000 39.098 > 1 35 K 0.41389926195307 0.82495774400598 0.37500000000000 39.098 > 1 36 K 0.91389926195307 0.82495774400598 0.37500000000000 39.098 > 1 37 K 0.41389926195307 0.32495774400598 0.87500000000000 39.098 > 1 38 K 0.91389926195307 0.32495774400598 0.87500000000000 39.098 > 1 39 K 0.41389926195307 0.82495774400598 0.87500000000000 39.098 > 1 40 K 0.91389926195307 0.82495774400598 0.87500000000000 39.098 > 1 41 K 0.08610073804693 0.17504225599402 0.12500000000000 39.098 > 9 42 K 0.58610073804693 0.17504225599402 0.12500000000000 39.098 > 9 43 K 0.08610073804693 0.67504225599402 0.12500000000000 39.098 > 9 44 K 0.58610073804693 0.67504225599402 0.12500000000000 39.098 > 9 45 K 0.08610073804693 0.17504225599402 0.62500000000000 39.098 > 9 46 K 0.58610073804693 0.17504225599402 0.62500000000000 39.098 > 9 47 K 0.08610073804693 0.67504225599402 0.62500000000000 39.098 > 9 48 K 0.58610073804693 0.67504225599402 0.62500000000000 39.098 > 9 49 K 0.08610073804693 0.32495774400598 0.37500000000000 39.098 > 17 50 K 0.58610073804693 0.32495774400598 0.37500000000000 39.098 > 17 51 K 0.08610073804693 0.82495774400598 0.37500000000000 39.098 > 17 52 K 0.58610073804693 0.82495774400598 0.37500000000000 39.098 > 17 53 K 0.08610073804693 0.32495774400598 0.87500000000000 39.098 > 17 54 K 0.58610073804693 0.32495774400598 0.87500000000000 39.098 > 17 55 K 0.08610073804693 0.82495774400598 0.87500000000000 39.098 > 17 56 K 0.58610073804693 0.82495774400598 0.87500000000000 39.098 > 17 57 K 0.41389926195307 0.17504225599402 0.12500000000000 39.098 > 25 58 K 0.91389926195307 0.17504225599402 0.12500000000000 39.098 > 25 59 K 0.41389926195307 0.67504225599402 0.12500000000000 39.098 > 25 60 K 0.91389926195307 0.67504225599402 0.12500000000000 39.098 > 25 61 K 0.41389926195307 0.17504225599402 0.62500000000000 39.098 > 25 62 K 0.91389926195307 0.17504225599402 0.62500000000000 39.098 > 25 63 K 0.41389926195307 0.67504225599402 0.62500000000000 39.098 > 25 64 K 0.91389926195307 0.67504225599402 0.62500000000000 39.098 > 25 65 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 65 66 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 65 67 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 65 68 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 65 69 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 65 70 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 65 71 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 65 72 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 65 73 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 73 74 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 73 75 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 73 76 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 73 77 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 73 78 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 73 79 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 73 80 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 73 81 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 65 82 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 65 83 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 65 84 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 65 85 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 65 86 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 65 87 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 65 88 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 65 89 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 73 90 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 73 91 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 73 92 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 73 93 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 73 94 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 73 95 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 73 96 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 73 97 Sb 0.25000000000000 0.38295700020372 0.37500000000000 121.760 > 97 98 Sb 0.75000000000000 0.38295700020372 0.37500000000000 121.760 > 97 99 Sb 0.25000000000000 0.88295700020372 0.37500000000000 121.760 > 97 100 Sb 0.75000000000000 0.88295700020372 0.37500000000000 121.760 > 97 101 Sb 0.25000000000000 0.38295700020372 0.87500000000000 121.760 > 97 102 Sb 0.75000000000000 0.38295700020372 0.87500000000000 121.760 > 97 103 Sb 0.25000000000000 0.88295700020372 0.87500000000000 121.760 > 97 104 Sb 0.75000000000000 0.88295700020372 0.87500000000000 121.760 > 97 105 Sb 0.25000000000000 0.11704299979628 0.12500000000000 121.760 > 105 106 Sb 0.75000000000000 0.11704299979628 0.12500000000000 121.760 > 105 107 Sb 0.25000000000000 0.61704299979628 0.12500000000000 121.760 > 105 108 Sb 0.75000000000000 0.61704299979628 0.12500000000000 121.760 > 105 109 Sb 0.25000000000000 0.11704299979628 0.62500000000000 121.760 > 105 110 Sb 0.75000000000000 0.11704299979628 0.62500000000000 121.760 > 105 111 Sb 0.25000000000000 0.61704299979628 0.62500000000000 121.760 > 105 112 Sb 0.75000000000000 0.61704299979628 0.62500000000000 121.760 > 105 113 Sb 0.00000000000000 0.13295700020372 0.37500000000000 121.760 > 97 114 Sb 0.50000000000000 0.13295700020372 0.37500000000000 121.760 > 97 115 Sb 0.00000000000000 0.63295700020372 0.37500000000000 121.760 > 97 116 Sb 0.50000000000000 0.63295700020372 0.37500000000000 121.760 > 97 117 Sb 0.00000000000000 0.13295700020372 0.87500000000000 121.760 > 97 118 Sb 0.50000000000000 0.13295700020372 0.87500000000000 121.760 > 97 119 Sb 0.00000000000000 0.63295700020372 0.87500000000000 121.760 > 97 120 Sb 0.50000000000000 0.63295700020372 0.87500000000000 121.760 > 97 121 Sb 0.00000000000000 0.36704299979628 0.12500000000000 121.760 > 105 122 Sb 0.50000000000000 0.36704299979628 0.12500000000000 121.760 > 105 123 Sb 0.00000000000000 0.86704299979628 0.12500000000000 121.760 > 105 124 Sb 0.50000000000000 0.86704299979628 0.12500000000000 121.760 > 105 125 Sb 0.00000000000000 0.36704299979628 0.62500000000000 121.760 > 105 126 Sb 0.50000000000000 0.36704299979628 0.62500000000000 121.760 > 105 127 Sb 0.00000000000000 0.86704299979628 0.62500000000000 121.760 > 105 128 Sb 0.50000000000000 0.86704299979628 0.62500000000000 121.760 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7409808 0.0000000 0.0000000 0.0000000 8.8082817 0.0000000 0.0000000 0.0000000 10.4662231 -------------------------- Born effective charges -------------------------- 1 K 1.1617833 0.0379959 0.0000000 0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 2 K 1.1617833 0.0379959 0.0000000 0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 3 K 1.1617833 -0.0379959 0.0000000 -0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 4 K 1.1617833 -0.0379959 0.0000000 -0.2331628 1.1635877 0.0000000 0.0000000 0.0000000 1.1115638 5 Ag -0.6708471 0.0000000 0.0000000 0.0000000 0.5690784 -0.6784364 0.0000000 -1.4995698 0.4844300 6 Ag -0.6708471 0.0000000 0.0000000 0.0000000 0.5690784 0.6784364 0.0000000 1.4995698 0.4844300 7 Sb -1.6527195 0.0000000 0.0000000 0.0000000 -2.8962538 0.0000000 0.0000000 0.0000000 -2.7075576 8 Sb -1.6527195 0.0000000 0.0000000 0.0000000 -2.8962538 0.0000000 0.0000000 0.0000000 -2.7075576 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 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 1.692 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 19.806 -7.893 0.000) 21.320 0.376 ( 5.926 -19.253 0.000) 20.145 0.521 ( 11.383 -23.857 0.000) 26.434 1.702 ( -0.116 0.509 0.000) 0.522 1.709 ( -1.400 0.075 0.000) 1.402 1.768 ( 3.345 2.816 0.000) 4.373 1.899 ( 4.959 -2.005 0.000) 5.349 1.917 ( 0.059 -0.467 0.000) 0.471 2.206 ( -5.524 -0.832 0.000) 5.587 2.409 ( -2.651 5.343 0.000) 5.964 2.519 ( -4.964 -3.307 0.000) 5.965 2.634 ( -2.646 8.737 0.000) 9.129 2.636 ( -15.622 -7.064 0.000) 17.145 3.010 ( 1.549 -9.159 0.000) 9.289 3.040 ( 4.544 6.764 0.000) 8.149 3.041 ( 3.232 -5.036 0.000) 5.984 3.358 ( -12.237 2.290 0.000) 12.450 3.692 ( 3.250 -0.313 0.000) 3.265 3.720 ( 11.553 10.520 0.000) 15.624 3.843 ( 10.423 -1.972 0.000) 10.608 3.925 ( -1.066 2.527 0.000) 2.742 4.435 ( 0.740 2.891 0.000) 2.984 5.099 ( 0.138 -0.475 0.000) 0.495 6.046 ( -5.750 -3.829 0.000) 6.908 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 17.470 -8.177 0.000) 19.289 0.719 ( 5.266 -16.472 0.000) 17.294 0.979 ( 8.979 -19.105 0.000) 21.109 1.691 ( -0.160 0.720 0.000) 0.738 1.691 ( -0.661 0.480 0.000) 0.817 1.741 ( 2.547 5.094 0.000) 5.696 1.929 ( 0.141 -0.862 0.000) 0.873 2.035 ( 8.293 -3.925 0.000) 9.175 2.148 ( -7.437 -2.621 0.000) 7.885 2.276 ( -3.154 6.972 0.000) 7.652 2.421 ( -7.686 3.962 0.000) 8.647 2.471 ( -2.743 7.560 0.000) 8.042 2.634 ( -3.659 -6.330 0.000) 7.312 2.978 ( 4.529 8.214 0.000) 9.380 3.150 ( 2.367 -4.852 0.000) 5.398 3.174 ( -10.817 2.826 0.000) 11.181 3.192 ( 2.963 -10.094 0.000) 10.520 3.629 ( -1.029 5.255 0.000) 5.355 3.791 ( 6.561 -0.818 0.000) 6.611 3.849 ( -1.986 4.864 0.000) 5.253 4.000 ( 4.605 -5.716 0.000) 7.340 4.383 ( 0.513 4.655 0.000) 4.684 5.110 ( 0.183 -0.646 0.000) 0.671 6.032 ( -2.815 -1.189 0.000) 3.056 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 3.528 -10.617 0.000) 11.188 1.008 ( 12.202 -6.408 0.000) 13.782 1.288 ( 4.265 -9.979 0.000) 10.853 1.668 ( -1.518 1.568 0.000) 2.183 1.679 ( -0.108 0.508 0.000) 0.519 1.698 ( 1.570 2.553 0.000) 2.997 1.949 ( 0.418 -1.618 0.000) 1.671 2.097 ( -2.830 -1.587 0.000) 3.245 2.129 ( -2.788 7.036 0.000) 7.568 2.202 ( 3.497 -4.641 0.000) 5.811 2.289 ( -1.968 4.475 0.000) 4.889 2.355 ( -1.597 3.872 0.000) 4.189 2.691 ( -3.912 -6.477 0.000) 7.567 2.903 ( 3.289 7.398 0.000) 8.096 3.035 ( -5.221 2.028 0.000) 5.601 3.230 ( 1.282 -2.648 0.000) 2.943 3.385 ( 3.254 -9.815 0.000) 10.341 3.541 ( -2.458 2.898 0.000) 3.800 3.731 ( -2.664 6.851 0.000) 7.351 3.873 ( 3.910 -1.297 0.000) 4.119 4.109 ( 1.810 -3.069 0.000) 3.563 4.320 ( 0.196 3.439 0.000) 3.444 5.121 ( 0.122 -0.440 0.000) 0.456 6.018 ( -1.386 -0.324 0.000) 1.423 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 -0.000 0.000) 0.000 1.637 ( 0.000 -0.000 0.000) 0.000 1.674 ( 0.000 -0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 -0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 -0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 -0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 -0.000 0.000) 0.000 3.500 ( 0.000 -0.000 0.000) 0.000 3.539 ( -0.000 0.000 0.000) 0.000 3.604 ( 0.000 -0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 -0.000 0.000) 0.000 4.296 ( 0.000 -0.000 0.000) 0.000 5.125 ( 0.000 -0.000 0.000) 0.000 6.012 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 11.563 0.000 0.000) 11.563 0.329 ( 13.360 0.000 0.000) 13.360 0.740 ( 28.109 0.000 0.000) 28.109 1.671 ( -1.678 -0.000 0.000) 1.678 1.704 ( -0.250 -0.000 0.000) 0.250 1.840 ( 2.570 0.000 0.000) 2.570 1.915 ( 0.114 0.000 0.000) 0.114 1.949 ( 5.004 0.000 0.000) 5.004 2.073 ( -6.244 -0.000 0.000) 6.244 2.397 ( -5.757 -0.000 0.000) 5.757 2.467 ( -3.551 -0.000 0.000) 3.551 2.487 ( 4.417 0.000 0.000) 4.417 2.669 ( -4.938 -0.000 0.000) 4.938 2.949 ( 3.200 0.000 0.000) 3.200 3.067 ( 6.457 0.000 0.000) 6.457 3.110 ( 2.024 0.000 0.000) 2.024 3.223 ( -11.876 -0.000 0.000) 11.876 3.577 ( -9.468 -0.000 0.000) 9.468 3.852 ( 8.100 0.000 0.000) 8.100 3.925 ( -2.128 -0.000 0.000) 2.128 4.145 ( -0.262 -0.000 0.000) 0.262 4.486 ( 1.739 0.000 0.000) 1.739 5.098 ( 0.278 0.000 0.000) 0.278 5.914 ( -0.356 -0.000 0.000) 0.356 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 7.964 -18.227 0.000) 19.891 0.585 ( 10.110 -11.596 0.000) 15.384 1.062 ( 21.119 -2.406 0.000) 21.255 1.658 ( -4.831 -1.995 0.000) 5.226 1.697 ( -0.319 0.438 0.000) 0.542 1.793 ( -6.007 1.662 0.000) 6.233 1.920 ( 0.179 -0.484 0.000) 0.516 2.038 ( 4.757 -1.515 0.000) 4.992 2.086 ( 5.166 -1.805 0.000) 5.473 2.299 ( -5.928 2.668 0.000) 6.501 2.411 ( -3.059 1.201 0.000) 3.286 2.536 ( 0.076 -1.559 0.000) 1.561 2.541 ( -4.379 7.311 0.000) 8.522 3.070 ( 2.921 -8.802 0.000) 9.274 3.086 ( -6.589 2.399 0.000) 7.012 3.116 ( 1.389 2.796 0.000) 3.122 3.162 ( 6.283 -1.650 0.000) 6.496 3.521 ( -10.038 -6.495 0.000) 11.956 3.875 ( -3.039 2.413 0.000) 3.881 3.902 ( 4.679 3.833 0.000) 6.048 4.085 ( 5.009 4.587 0.000) 6.792 4.461 ( 0.648 4.230 0.000) 4.279 5.105 ( 0.322 -0.397 0.000) 0.512 5.952 ( -2.104 -4.046 0.000) 4.560 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 6.780 -11.565 0.000) 13.406 0.934 ( 6.264 -15.831 0.000) 17.025 1.277 ( 7.439 -1.220 0.000) 7.539 1.595 ( -9.983 -2.990 0.000) 10.421 1.685 ( -0.288 0.555 0.000) 0.625 1.725 ( -1.569 0.570 0.000) 1.669 1.934 ( 0.381 -1.033 0.000) 1.101 2.053 ( -1.079 1.959 0.000) 2.236 2.187 ( -4.001 4.211 0.000) 5.809 2.200 ( 6.878 -1.959 0.000) 7.152 2.381 ( -4.319 5.768 0.000) 7.205 2.397 ( 4.319 1.122 0.000) 4.463 2.565 ( -0.762 -2.779 0.000) 2.882 2.987 ( -2.591 2.452 0.000) 3.567 3.076 ( 2.215 5.356 0.000) 5.796 3.237 ( 4.102 -3.947 0.000) 5.693 3.270 ( 3.725 -7.381 0.000) 8.267 3.495 ( -6.390 -2.888 0.000) 7.012 3.780 ( -3.713 4.576 0.000) 5.893 3.893 ( 1.556 1.294 0.000) 2.024 4.116 ( 3.234 -0.228 0.000) 3.242 4.388 ( -0.423 4.887 0.000) 4.905 5.115 ( 0.246 -0.486 0.000) 0.545 5.977 ( -1.555 -2.428 0.000) 2.883 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 3.081 -5.478 0.000) 6.285 1.133 ( -3.281 0.309 0.000) 3.295 1.288 ( -4.612 -7.441 0.000) 8.755 1.577 ( -2.618 -3.295 0.000) 4.209 1.675 ( -0.182 0.282 0.000) 0.335 1.709 ( -0.178 0.859 0.000) 0.877 1.966 ( 0.922 -2.126 0.000) 2.317 2.016 ( -3.499 -2.383 0.000) 4.234 2.079 ( -1.151 5.234 0.000) 5.359 2.284 ( -4.063 0.001 0.000) 4.063 2.286 ( 5.963 1.767 0.000) 6.219 2.417 ( 6.313 6.403 0.000) 8.992 2.605 ( -3.061 -6.110 0.000) 6.834 2.961 ( 4.107 3.414 0.000) 5.341 3.019 ( 1.673 3.632 0.000) 3.999 3.295 ( 3.837 1.312 0.000) 4.056 3.452 ( 2.266 -9.850 0.000) 10.107 3.477 ( -1.736 -1.787 0.000) 2.492 3.650 ( -4.000 6.125 0.000) 7.316 3.884 ( -2.845 -0.276 0.000) 2.858 4.137 ( 0.094 0.229 0.000) 0.247 4.324 ( 0.060 2.748 0.000) 2.748 5.124 ( 0.110 -0.248 0.000) 0.271 5.996 ( -0.389 -1.673 0.000) 1.717 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -17.528 6.343 0.000) 18.640 1.088 ( -0.494 5.214 0.000) 5.238 1.366 ( 0.778 0.364 0.000) 0.859 1.600 ( -1.567 -3.209 0.000) 3.571 1.673 ( -0.055 -0.228 0.000) 0.234 1.694 ( 0.061 0.841 0.000) 0.843 1.975 ( -0.422 2.204 0.000) 2.244 2.030 ( -4.576 -4.026 0.000) 6.095 2.071 ( 2.747 -4.122 0.000) 4.953 2.282 ( -2.556 -4.704 0.000) 5.354 2.282 ( 2.504 4.659 0.000) 5.289 2.372 ( 5.407 5.820 0.000) 7.944 2.683 ( -2.832 -8.285 0.000) 8.756 2.900 ( 2.196 8.075 0.000) 8.368 3.084 ( 8.494 -2.511 0.000) 8.857 3.293 ( 2.661 4.031 0.000) 4.830 3.477 ( -3.761 7.532 0.000) 8.419 3.508 ( 0.142 -2.903 0.000) 2.907 3.637 ( 1.466 -8.493 0.000) 8.619 3.819 ( -6.995 0.950 0.000) 7.059 4.128 ( -0.679 0.365 0.000) 0.771 4.301 ( 0.376 0.783 0.000) 0.869 5.125 ( -0.009 0.177 0.000) 0.177 6.021 ( 0.599 -1.378 0.000) 1.502 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -17.929 8.394 0.000) 19.796 0.920 ( -1.602 14.027 0.000) 14.118 1.243 ( -0.002 16.266 0.000) 16.266 1.641 ( -1.382 -4.308 0.000) 4.524 1.680 ( 0.025 -0.677 0.000) 0.677 1.687 ( 0.023 -0.094 0.000) 0.097 1.944 ( -0.103 1.368 0.000) 1.372 1.990 ( -5.069 1.159 0.000) 5.200 2.193 ( 1.951 -7.033 0.000) 7.298 2.243 ( 2.126 2.892 0.000) 3.590 2.364 ( -0.402 -8.132 0.000) 8.142 2.443 ( 6.748 -5.334 0.000) 8.602 2.769 ( 0.732 -1.140 0.000) 1.355 2.801 ( -2.753 0.970 0.000) 2.919 3.237 ( 1.623 6.591 0.000) 6.788 3.252 ( 9.960 -3.937 0.000) 10.710 3.304 ( -3.175 8.966 0.000) 9.511 3.548 ( -1.139 -2.671 0.000) 2.904 3.706 ( -8.430 1.026 0.000) 8.492 3.775 ( 0.929 -7.155 0.000) 7.215 4.088 ( 0.088 5.058 0.000) 5.059 4.317 ( -0.036 -2.859 0.000) 2.859 5.118 ( -0.054 0.575 0.000) 0.577 6.051 ( 0.980 -1.252 0.000) 1.590 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 0.000 10.355 0.000) 10.355 0.650 ( 0.000 19.048 0.000) 19.048 0.906 ( 0.000 26.091 0.000) 26.091 1.692 ( -0.000 -0.792 0.000) 0.792 1.697 ( -0.000 -4.057 0.000) 4.057 1.699 ( -0.000 -1.234 0.000) 1.234 1.915 ( 0.000 3.638 0.000) 3.638 1.927 ( 0.000 0.832 0.000) 0.832 2.237 ( 0.000 0.399 0.000) 0.399 2.318 ( -0.000 -7.565 0.000) 7.565 2.504 ( -0.000 -9.628 0.000) 9.628 2.599 ( -0.000 -0.894 0.000) 0.894 2.735 ( -0.000 -5.118 0.000) 5.118 2.855 ( -0.000 -5.401 0.000) 5.401 3.133 ( 0.000 8.063 0.000) 8.063 3.142 ( 0.000 9.154 0.000) 9.154 3.397 ( -0.000 -4.451 0.000) 4.451 3.562 ( -0.000 -0.869 0.000) 0.869 3.623 ( 0.000 0.504 0.000) 0.504 3.873 ( -0.000 -4.970 0.000) 4.970 3.974 ( 0.000 9.660 0.000) 9.660 4.376 ( -0.000 -4.238 0.000) 4.238 5.108 ( 0.000 0.713 0.000) 0.713 6.078 ( -0.000 -1.171 0.000) 1.171 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 11.555 0.000 0.000) 11.555 0.631 ( 11.535 0.000 0.000) 11.535 1.268 ( 14.739 0.000 0.000) 14.739 1.512 ( -14.644 -0.000 0.000) 14.644 1.696 ( -0.404 -0.000 0.000) 0.404 1.736 ( -3.312 -0.000 0.000) 3.312 1.919 ( 0.231 0.000 0.000) 0.231 2.127 ( 3.073 0.000 0.000) 3.073 2.158 ( 12.106 0.000 0.000) 12.106 2.232 ( -7.399 -0.000 0.000) 7.399 2.352 ( -5.700 -0.000 0.000) 5.700 2.556 ( -4.159 -0.000 0.000) 4.159 2.572 ( 4.868 0.000 0.000) 4.868 3.028 ( 3.039 0.000 0.000) 3.039 3.054 ( -1.542 -0.000 0.000) 1.542 3.163 ( 1.858 0.000 0.000) 1.858 3.237 ( 7.392 0.000 0.000) 7.392 3.343 ( -7.796 -0.000 0.000) 7.796 3.851 ( -3.950 -0.000 0.000) 3.950 3.970 ( 1.618 0.000 0.000) 1.618 4.146 ( 0.297 0.000 0.000) 0.297 4.497 ( -1.123 -0.000 0.000) 1.123 5.106 ( 0.378 0.000 0.000) 0.378 5.905 ( -0.356 -0.000 0.000) 0.356 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 8.598 -12.552 0.000) 15.214 0.818 ( 8.721 -7.079 0.000) 11.232 1.298 ( -13.604 1.807 0.000) 13.724 1.435 ( 2.950 -4.046 0.000) 5.007 1.688 ( -0.373 0.348 0.000) 0.510 1.714 ( -0.824 -0.086 0.000) 0.829 1.926 ( 0.393 -0.590 0.000) 0.709 2.083 ( -3.521 4.495 0.000) 5.710 2.147 ( -6.360 -0.155 0.000) 6.362 2.297 ( 6.804 -1.108 0.000) 6.894 2.341 ( 0.138 -4.319 0.000) 4.322 2.446 ( -3.273 7.353 0.000) 8.049 2.641 ( 8.143 2.039 0.000) 8.394 3.023 ( 2.145 3.399 0.000) 4.019 3.134 ( 2.234 -8.366 0.000) 8.659 3.158 ( 0.929 2.536 0.000) 2.700 3.324 ( 6.973 0.222 0.000) 6.977 3.347 ( -2.966 -6.491 0.000) 7.137 3.782 ( -4.620 2.224 0.000) 5.128 3.941 ( -1.267 3.404 0.000) 3.632 4.148 ( 1.212 0.245 0.000) 1.237 4.442 ( -2.187 3.710 0.000) 4.307 5.113 ( 0.308 -0.289 0.000) 0.423 5.922 ( -0.629 -2.434 0.000) 2.514 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 4.731 -7.153 0.000) 8.576 1.054 ( -6.611 -2.577 0.000) 7.096 1.100 ( -4.907 -8.341 0.000) 9.677 1.518 ( 1.226 -2.673 0.000) 2.941 1.678 ( -0.251 0.405 0.000) 0.477 1.710 ( -0.300 -0.070 0.000) 0.308 1.949 ( 0.900 -1.467 0.000) 1.721 1.979 ( -3.181 2.219 0.000) 3.879 2.095 ( -3.480 -0.879 0.000) 3.590 2.287 ( -3.106 7.525 0.000) 8.141 2.358 ( -0.414 -3.086 0.000) 3.114 2.427 ( 2.579 -2.531 0.000) 3.614 2.658 ( 5.126 6.893 0.000) 8.590 3.044 ( 7.098 0.726 0.000) 7.135 3.119 ( 1.813 4.627 0.000) 4.970 3.304 ( 1.675 -9.913 0.000) 10.054 3.391 ( 5.831 0.960 0.000) 5.909 3.410 ( -0.948 -4.278 0.000) 4.382 3.675 ( -4.953 4.140 0.000) 6.455 3.860 ( -3.956 2.739 0.000) 4.812 4.152 ( 0.283 1.149 0.000) 1.184 4.361 ( -1.482 3.000 0.000) 3.346 5.121 ( 0.165 -0.327 0.000) 0.366 5.956 ( -0.360 -2.693 0.000) 2.717 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -12.602 6.377 0.000) 14.124 1.122 ( 1.136 -1.384 0.000) 1.791 1.309 ( 2.079 -9.337 0.000) 9.565 1.551 ( -0.569 -1.728 0.000) 1.820 1.672 ( -0.099 0.129 0.000) 0.162 1.705 ( -0.090 0.405 0.000) 0.415 1.949 ( -1.623 -1.401 0.000) 2.144 1.984 ( 0.400 -1.033 0.000) 1.107 2.090 ( 2.289 0.752 0.000) 2.409 2.177 ( -4.478 -0.937 0.000) 4.575 2.361 ( 0.344 2.778 0.000) 2.800 2.501 ( 0.613 -4.579 0.000) 4.620 2.568 ( 0.261 6.817 0.000) 6.822 3.049 ( 1.590 7.418 0.000) 7.587 3.152 ( 7.678 -2.074 0.000) 7.953 3.398 ( 4.145 2.912 0.000) 5.066 3.460 ( -0.114 -3.308 0.000) 3.310 3.490 ( 0.820 -6.467 0.000) 6.518 3.548 ( -4.084 2.844 0.000) 4.976 3.763 ( -5.493 2.399 0.000) 5.994 4.125 ( -0.614 1.168 0.000) 1.319 4.325 ( 0.040 1.255 0.000) 1.255 5.125 ( 0.042 -0.113 0.000) 0.121 5.994 ( 0.083 -2.453 0.000) 2.454 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 9.596 0.000) 9.596 1.080 ( 0.000 7.320 0.000) 7.320 1.389 ( 0.000 1.716 0.000) 1.716 1.579 ( -0.000 -2.804 0.000) 2.804 1.673 ( -0.000 -0.325 0.000) 0.325 1.695 ( 0.000 0.832 0.000) 0.832 1.959 ( -0.000 -1.088 0.000) 1.088 1.970 ( 0.000 2.115 0.000) 2.115 2.123 ( -0.000 -3.457 0.000) 3.457 2.232 ( -0.000 -7.827 0.000) 7.827 2.306 ( 0.000 4.004 0.000) 4.004 2.456 ( 0.000 3.486 0.000) 3.486 2.631 ( -0.000 -8.627 0.000) 8.627 2.932 ( 0.000 8.870 0.000) 8.870 3.256 ( -0.000 -4.088 0.000) 4.088 3.361 ( 0.000 6.042 0.000) 6.042 3.396 ( 0.000 7.193 0.000) 7.193 3.506 ( -0.000 -2.676 0.000) 2.676 3.655 ( -0.000 -9.014 0.000) 9.014 3.678 ( 0.000 2.841 0.000) 2.841 4.118 ( -0.000 -0.192 0.000) 0.192 4.307 ( 0.000 0.977 0.000) 0.977 5.125 ( 0.000 0.250 0.000) 0.250 6.030 ( -0.000 -2.008 0.000) 2.008 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 8.037 0.000 0.000) 8.037 0.865 ( 7.498 0.000 0.000) 7.498 1.102 ( -16.260 -0.000 0.000) 16.260 1.475 ( 4.071 0.000 0.000) 4.071 1.687 ( -0.322 -0.000 0.000) 0.322 1.705 ( -0.379 -0.000 0.000) 0.379 1.927 ( 0.553 0.000 0.000) 0.553 2.065 ( -6.015 -0.000 0.000) 6.015 2.082 ( -4.389 -0.000 0.000) 4.389 2.208 ( -5.217 -0.000 0.000) 5.217 2.430 ( 7.650 0.000 0.000) 7.650 2.478 ( -2.254 -0.000 0.000) 2.254 2.758 ( 7.916 0.000 0.000) 7.916 3.086 ( 1.681 0.000 0.000) 1.681 3.106 ( 4.617 0.000 0.000) 4.617 3.183 ( 1.059 0.000 0.000) 1.059 3.286 ( 1.872 0.000 0.000) 1.872 3.413 ( 7.110 0.000 0.000) 7.110 3.739 ( -5.259 -0.000 0.000) 5.259 3.944 ( -3.039 -0.000 0.000) 3.039 4.155 ( 0.350 0.000 0.000) 0.350 4.437 ( -3.274 -0.000 0.000) 3.274 5.114 ( 0.257 0.000 0.000) 0.257 5.899 ( -0.136 -0.000 0.000) 0.136 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -10.133 1.009 0.000) 10.183 0.950 ( 3.556 -9.637 0.000) 10.272 0.975 ( 3.699 -4.722 0.000) 5.999 1.513 ( 1.371 -0.722 0.000) 1.549 1.681 ( -0.172 0.293 0.000) 0.339 1.704 ( -0.145 -0.226 0.000) 0.269 1.943 ( 1.062 -0.844 0.000) 1.357 1.992 ( -2.521 3.754 0.000) 4.522 2.018 ( -3.854 -1.840 0.000) 4.271 2.223 ( -2.970 -6.772 0.000) 7.395 2.392 ( -1.171 7.671 0.000) 7.760 2.482 ( 2.736 1.390 0.000) 3.068 2.801 ( 3.607 4.144 0.000) 5.494 3.146 ( 5.356 1.402 0.000) 5.536 3.171 ( 0.803 -8.169 0.000) 8.208 3.187 ( 1.428 1.749 0.000) 2.258 3.347 ( 1.183 -3.563 0.000) 3.755 3.486 ( 6.094 1.109 0.000) 6.194 3.660 ( -5.249 2.004 0.000) 5.618 3.871 ( -3.104 3.976 0.000) 5.044 4.165 ( 0.295 -0.284 0.000) 0.409 4.380 ( -2.071 2.408 0.000) 3.176 5.118 ( 0.124 -0.214 0.000) 0.247 5.915 ( -0.104 -2.054 0.000) 2.057 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 4.021 0.000) 4.021 1.076 ( -0.000 -5.172 0.000) 5.172 1.151 ( -0.000 -12.432 0.000) 12.432 1.531 ( -0.000 -0.791 0.000) 0.791 1.675 ( 0.000 0.348 0.000) 0.348 1.706 ( -0.000 -0.075 0.000) 0.075 1.939 ( 0.000 1.224 0.000) 1.224 1.969 ( -0.000 -1.284 0.000) 1.284 2.041 ( -0.000 -4.390 0.000) 4.390 2.248 ( 0.000 9.222 0.000) 9.222 2.318 ( -0.000 -7.173 0.000) 7.173 2.467 ( 0.000 1.759 0.000) 1.759 2.720 ( 0.000 8.646 0.000) 8.646 3.152 ( 0.000 4.479 0.000) 4.479 3.180 ( -0.000 -0.675 0.000) 0.675 3.324 ( -0.000 -10.390 0.000) 10.390 3.406 ( -0.000 -3.588 0.000) 3.588 3.508 ( 0.000 2.211 0.000) 2.211 3.569 ( 0.000 3.961 0.000) 3.961 3.781 ( 0.000 4.263 0.000) 4.263 4.152 ( 0.000 2.138 0.000) 2.138 4.339 ( 0.000 1.201 0.000) 1.201 5.123 ( -0.000 -0.261 0.000) 0.261 5.953 ( -0.000 -2.823 0.000) 2.823 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.973 ( -0.000 -0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.889 ( -0.000 -0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.898 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 13.770) 13.770 0.433 ( 0.000 0.000 21.241) 21.241 0.559 ( 0.000 0.000 26.480) 26.480 1.628 ( 0.000 0.000 -6.036) 6.036 1.668 ( 0.000 0.000 -2.322) 2.322 1.798 ( 0.000 0.000 1.953) 1.953 1.844 ( 0.000 0.000 -0.447) 0.447 1.900 ( 0.000 0.000 -1.911) 1.911 2.222 ( 0.000 0.000 -1.563) 1.563 2.331 ( 0.000 0.000 -3.711) 3.711 2.487 ( 0.000 0.000 -2.231) 2.231 2.708 ( 0.000 0.000 -3.111) 3.111 2.723 ( 0.000 0.000 -11.560) 11.560 2.801 ( 0.000 0.000 -2.549) 2.549 3.008 ( 0.000 0.000 1.114) 1.114 3.078 ( 0.000 0.000 9.683) 9.683 3.546 ( 0.000 0.000 5.757) 5.757 3.621 ( 0.000 0.000 4.872) 4.872 3.660 ( 0.000 0.000 0.322) 0.322 3.749 ( 0.000 0.000 3.791) 3.791 3.905 ( 0.000 0.000 -4.229) 4.229 4.392 ( 0.000 0.000 -5.789) 5.789 5.391 ( 0.000 0.000 3.259) 3.259 5.902 ( 0.000 0.000 -1.665) 1.665 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 4.699 -4.671 12.449) 14.103 0.471 ( 19.379 -3.425 8.955) 21.621 0.829 ( 4.473 -18.908 19.112) 27.254 1.634 ( 0.061 -0.530 -5.389) 5.415 1.674 ( 0.236 0.207 -3.018) 3.034 1.791 ( 2.202 2.659 1.384) 3.719 1.884 ( 3.114 -2.198 -0.882) 3.912 1.907 ( 1.152 -0.726 -1.434) 1.978 2.182 ( -5.875 -1.328 -1.543) 6.218 2.383 ( 0.094 -1.467 -5.721) 5.907 2.459 ( -7.772 0.431 -3.704) 8.621 2.597 ( 0.669 8.738 -2.713) 9.174 2.623 ( -3.741 3.059 3.212) 5.802 2.844 ( 3.163 -3.694 -9.135) 10.348 3.035 ( 3.060 -0.530 -0.165) 3.110 3.169 ( 0.348 -3.005 4.424) 5.359 3.412 ( -12.092 2.631 4.653) 13.221 3.650 ( 1.957 -0.866 0.596) 2.221 3.725 ( 8.375 1.452 1.904) 8.711 3.864 ( 4.098 -7.687 2.536) 9.073 3.890 ( -0.737 1.320 -3.225) 3.562 4.380 ( 0.939 2.363 -5.245) 5.829 5.278 ( -1.896 6.828 9.064) 11.505 5.958 ( -1.406 -4.512 -4.963) 6.853 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 4.913 -14.899 -1.255) 15.738 0.776 ( 18.650 -5.106 4.826) 19.929 1.143 ( 4.878 -13.079 10.460) 17.443 1.633 ( -0.801 0.188 -4.401) 4.477 1.666 ( 0.383 1.168 -2.688) 2.956 1.770 ( 2.359 3.579 1.955) 4.711 1.915 ( 0.309 -0.959 -1.625) 1.912 2.007 ( 6.976 -2.523 -2.276) 7.760 2.138 ( -6.284 -3.083 -0.690) 7.034 2.309 ( -5.786 3.684 2.450) 7.283 2.352 ( -3.077 2.695 -5.710) 7.024 2.474 ( -1.085 7.323 1.538) 7.561 2.630 ( -1.509 -5.006 0.268) 5.236 2.898 ( 2.898 1.911 -6.997) 7.811 3.123 ( 2.891 -5.260 -5.458) 8.113 3.186 ( -0.711 -0.131 3.558) 3.631 3.229 ( -8.586 2.636 3.520) 9.646 3.653 ( -0.990 1.101 2.150) 2.610 3.783 ( 2.517 1.536 -1.133) 3.158 3.855 ( 1.354 1.791 0.558) 2.313 4.025 ( 3.201 -6.789 2.409) 7.883 4.343 ( 0.975 3.792 -3.773) 5.437 5.197 ( -0.572 2.391 7.039) 7.456 5.982 ( -1.775 -1.596 -4.319) 4.935 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 3.692 -13.114 -5.042) 14.527 1.041 ( 11.944 -4.344 2.594) 12.971 1.308 ( 2.427 -2.546 0.554) 3.561 1.611 ( -1.447 0.812 -3.240) 3.640 1.650 ( 0.210 1.232 -3.151) 3.390 1.746 ( 1.288 2.245 3.269) 4.170 1.932 ( 0.168 -0.803 -2.443) 2.577 2.048 ( 1.098 3.167 -2.687) 4.296 2.146 ( -4.342 -4.388 0.875) 6.235 2.270 ( -1.407 -4.391 5.354) 7.066 2.278 ( -1.282 2.807 -2.188) 3.783 2.369 ( 2.489 6.061 2.530) 7.024 2.702 ( -2.490 -6.887 1.053) 7.399 2.867 ( 2.645 5.465 -3.472) 6.994 3.048 ( -7.007 3.102 2.292) 7.998 3.225 ( 0.902 -1.428 -1.381) 2.181 3.267 ( 3.460 -5.312 -8.184) 10.352 3.616 ( -2.112 0.332 4.036) 4.567 3.721 ( -1.926 4.626 -0.279) 5.019 3.886 ( 3.031 -0.186 0.718) 3.120 4.131 ( 1.247 -3.205 2.021) 3.989 4.301 ( 0.716 2.395 -1.729) 3.039 5.173 ( -0.105 0.630 4.808) 4.850 5.978 ( -1.088 -0.406 -3.775) 3.949 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 -0.000 -4.028) 4.028 1.151 ( 0.000 0.000 0.384) 0.384 1.324 ( 0.000 -0.000 -4.371) 4.371 1.589 ( 0.000 0.000 -2.615) 2.615 1.641 ( 0.000 -0.000 -3.381) 3.381 1.736 ( 0.000 0.000 4.001) 4.001 1.942 ( 0.000 -0.000 -3.588) 3.588 2.016 ( 0.000 0.000 -0.763) 0.763 2.153 ( 0.000 -0.000 2.473) 2.473 2.241 ( 0.000 -0.000 -1.763) 1.763 2.327 ( -0.000 -0.000 5.645) 5.645 2.336 ( 0.000 0.000 2.567) 2.567 2.754 ( 0.000 0.000 2.922) 2.922 2.829 ( 0.000 -0.000 -2.539) 2.539 2.974 ( 0.000 0.000 0.518) 0.518 3.243 ( 0.000 0.000 -2.204) 2.204 3.340 ( 0.000 -0.000 -10.773) 10.773 3.612 ( 0.000 -0.000 2.481) 2.481 3.650 ( 0.000 0.000 3.887) 3.887 3.907 ( 0.000 0.000 -0.421) 0.421 4.158 ( 0.000 -0.000 1.790) 1.790 4.290 ( 0.000 -0.000 -0.529) 0.529 5.168 ( 0.000 0.000 4.108) 4.108 5.974 ( 0.000 -0.000 -3.643) 3.643 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 6.194 0.000 18.219) 19.243 0.571 ( 9.846 0.000 15.361) 18.246 0.830 ( 21.954 0.000 10.099) 24.165 1.618 ( -1.426 -0.000 -4.857) 5.062 1.682 ( 0.634 0.000 -2.108) 2.201 1.857 ( 2.611 0.000 1.303) 2.919 1.892 ( 0.948 0.000 -1.873) 2.099 1.935 ( 5.532 0.000 -0.870) 5.600 2.075 ( -6.178 -0.000 0.170) 6.180 2.357 ( -8.545 -0.000 -2.221) 8.829 2.395 ( 1.858 0.000 -6.205) 6.477 2.580 ( -5.877 -0.000 3.959) 7.086 2.706 ( -0.351 -0.000 0.753) 0.831 2.798 ( 1.349 0.000 -10.391) 10.478 3.118 ( 3.193 0.000 6.131) 6.913 3.142 ( 4.595 0.000 -0.951) 4.692 3.288 ( -11.069 -0.000 5.328) 12.285 3.576 ( -6.902 -0.000 0.873) 6.957 3.854 ( 3.535 0.000 -2.641) 4.412 3.899 ( 2.663 0.000 0.208) 2.671 3.903 ( 8.991 0.000 -6.369) 11.018 4.416 ( 1.679 0.000 -5.408) 5.663 5.299 ( -4.779 -0.000 8.939) 10.137 5.897 ( -0.391 -0.000 -1.712) 1.756 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 9.128 -2.618 8.532) 12.765 0.827 ( 8.512 -11.272 11.921) 18.483 1.120 ( 16.611 -4.678 6.164) 18.325 1.601 ( -3.683 -1.233 -4.678) 6.081 1.684 ( 0.191 0.504 -1.716) 1.798 1.817 ( -4.996 1.437 2.104) 5.608 1.906 ( 0.115 -0.883 -1.418) 1.674 2.036 ( 5.463 -1.569 -0.245) 5.689 2.072 ( 4.938 -0.802 -1.043) 5.111 2.255 ( -7.866 0.337 -2.267) 8.193 2.375 ( -1.034 3.482 -6.019) 7.030 2.517 ( -4.775 -0.035 5.157) 7.028 2.628 ( 1.645 5.784 0.908) 6.081 2.883 ( 1.039 -5.401 -10.464) 11.821 3.112 ( -1.310 2.493 1.116) 3.029 3.181 ( -1.534 0.359 2.746) 3.166 3.213 ( 3.000 -0.389 3.111) 4.339 3.546 ( -7.772 -6.476 2.481) 10.417 3.825 ( -1.567 2.502 -4.142) 5.087 3.910 ( 3.537 3.272 0.019) 4.818 4.027 ( 5.691 -2.631 -1.734) 6.505 4.409 ( 0.862 2.964 -4.526) 5.478 5.224 ( -1.924 2.602 8.490) 9.086 5.921 ( -1.306 -2.998 -2.738) 4.265 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 7.497 -10.149 -1.282) 12.683 1.071 ( 6.972 -7.687 6.461) 12.225 1.307 ( 4.156 -1.340 2.562) 5.063 1.563 ( -5.492 -2.223 -2.512) 6.435 1.673 ( 0.051 1.071 -2.057) 2.319 1.747 ( -4.371 -0.298 2.599) 5.094 1.924 ( 0.246 -1.005 -1.479) 1.805 2.059 ( -0.375 1.357 0.614) 1.536 2.143 ( 1.224 3.012 -2.352) 4.013 2.204 ( 1.343 -2.811 -0.358) 3.136 2.296 ( -1.773 3.374 -3.606) 5.247 2.481 ( 0.752 0.212 4.817) 4.880 2.615 ( 2.255 0.150 1.872) 2.934 2.944 ( 1.819 0.563 -6.893) 7.152 3.023 ( -3.608 1.734 1.100) 4.151 3.232 ( 3.268 -0.992 -2.130) 4.025 3.258 ( 4.256 -1.783 -1.050) 4.733 3.544 ( -6.079 -3.837 3.961) 8.207 3.755 ( -2.521 3.294 -2.124) 4.660 3.902 ( 0.663 0.947 0.525) 1.269 4.113 ( 2.504 -2.052 0.175) 3.242 4.358 ( -0.030 3.693 -2.686) 4.567 5.184 ( -0.448 1.156 5.945) 6.073 5.944 ( -1.162 -2.046 -3.145) 3.928 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 3.772 -7.423 -3.982) 9.230 1.180 ( -1.228 2.532 2.848) 4.004 1.271 ( -5.621 -1.804 -1.759) 6.159 1.565 ( -0.924 -2.001 -0.869) 2.369 1.654 ( 0.022 1.208 -3.410) 3.617 1.715 ( -2.192 -0.421 2.533) 3.376 1.936 ( 0.115 -0.456 -2.806) 2.845 2.021 ( -2.693 1.105 -0.396) 2.938 2.116 ( -0.272 -2.335 4.228) 4.837 2.233 ( -2.775 -1.085 -3.593) 4.668 2.283 ( 4.442 1.689 -0.439) 4.772 2.496 ( 4.567 4.417 4.768) 7.944 2.646 ( -1.570 -3.778 3.088) 5.126 2.942 ( 4.169 4.426 -2.350) 6.519 2.990 ( 2.348 0.363 0.398) 2.409 3.265 ( 2.424 0.815 -3.116) 4.031 3.336 ( 1.356 -1.428 -8.448) 8.674 3.548 ( -2.197 -4.460 3.973) 6.364 3.677 ( -1.836 2.821 1.830) 3.832 3.885 ( -2.849 0.022 -0.112) 2.852 4.143 ( -0.693 -0.632 0.655) 1.144 4.316 ( 0.457 1.974 -0.722) 2.150 5.170 ( -0.084 0.361 4.397) 4.412 5.961 ( -0.280 -1.411 -3.388) 3.681 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -14.064 5.764 3.294) 15.552 1.051 ( -1.297 8.170 -2.477) 8.635 1.298 ( 0.961 -2.182 -5.367) 5.873 1.587 ( -0.371 -1.999 -1.019) 2.274 1.645 ( 0.233 0.139 -3.391) 3.401 1.703 ( -1.324 -0.774 2.535) 2.962 1.943 ( 0.022 0.278 -3.406) 3.417 1.989 ( -2.199 -1.282 -1.392) 2.901 2.190 ( -0.576 -6.280 6.662) 9.174 2.232 ( -2.622 -2.005 -3.488) 4.803 2.281 ( 3.407 2.706 -0.672) 4.403 2.442 ( 4.503 7.760 5.933) 10.756 2.704 ( -2.842 -6.950 1.474) 7.652 2.873 ( 1.754 7.908 -1.432) 8.226 3.101 ( 9.760 -3.325 2.106) 10.524 3.257 ( 0.524 2.901 -4.877) 5.699 3.316 ( -0.611 3.698 -8.362) 9.164 3.607 ( -0.306 -2.611 2.411) 3.567 3.659 ( -0.597 -3.643 2.928) 4.712 3.831 ( -5.413 0.092 0.908) 5.489 4.138 ( -1.300 -0.719 0.938) 1.757 4.296 ( 0.471 1.654 -0.379) 1.761 5.168 ( -0.012 -0.093 4.110) 4.111 5.982 ( 0.524 -1.086 -3.736) 3.925 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -14.477 7.979 7.556) 18.175 0.839 ( -1.286 16.266 -4.736) 16.990 1.280 ( -0.046 6.715 1.781) 6.947 1.615 ( -0.496 -2.052 -2.073) 2.959 1.651 ( 0.195 -0.553 -3.270) 3.322 1.708 ( -0.886 -1.668 2.123) 2.842 1.930 ( -0.006 1.068 -2.162) 2.411 1.967 ( -3.664 0.760 -2.001) 4.244 2.207 ( 0.333 0.651 -3.021) 3.109 2.271 ( 0.218 -4.345 5.967) 7.385 2.343 ( 2.543 -4.996 -1.056) 5.704 2.439 ( 4.508 -0.498 0.584) 4.573 2.747 ( 1.102 5.458 -0.894) 5.640 2.787 ( -3.433 -3.490 -1.357) 5.081 3.176 ( -1.903 5.591 -8.401) 10.269 3.246 ( 1.705 4.183 -1.182) 4.669 3.296 ( 10.013 -3.951 3.694) 11.381 3.627 ( -0.569 -1.198 5.057) 5.228 3.684 ( -7.010 -2.508 -1.275) 7.554 3.803 ( -0.814 -3.156 1.754) 3.702 4.113 ( -0.136 3.989 2.099) 4.510 4.289 ( -0.193 -1.272 -2.496) 2.808 5.175 ( 0.057 -0.934 5.145) 5.230 6.003 ( 0.745 -0.582 -4.343) 4.444 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.000 8.328 11.122) 13.895 0.562 ( 0.000 17.404 -0.817) 17.423 1.093 ( 0.000 16.510 11.756) 20.267 1.632 ( -0.000 -0.590 -3.934) 3.978 1.665 ( -0.000 -0.895 -3.356) 3.473 1.736 ( -0.000 -2.767 1.817) 3.310 1.904 ( 0.000 3.070 -0.915) 3.203 1.915 ( 0.000 0.977 -1.647) 1.915 2.214 ( -0.000 -0.366 -2.415) 2.443 2.361 ( -0.000 -6.078 2.792) 6.689 2.466 ( -0.000 -7.895 -2.809) 8.380 2.494 ( -0.000 -1.509 -9.099) 9.224 2.651 ( 0.000 5.312 0.929) 5.393 2.824 ( -0.000 -2.455 -3.733) 4.468 3.072 ( 0.000 5.521 -5.174) 7.566 3.202 ( 0.000 2.113 2.249) 3.086 3.453 ( -0.000 -4.844 5.133) 7.058 3.631 ( -0.000 -0.219 5.471) 5.476 3.633 ( -0.000 -0.328 0.496) 0.595 3.858 ( -0.000 -3.212 -1.832) 3.698 4.005 ( 0.000 9.611 2.762) 10.000 4.328 ( -0.000 -3.396 -4.431) 5.582 5.205 ( -0.000 -3.303 7.554) 8.244 6.009 ( 0.000 0.944 -5.455) 5.536 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 8.919 0.000 13.266) 15.985 0.792 ( 8.909 0.000 13.288) 15.998 1.284 ( 13.326 0.000 1.840) 13.452 1.504 ( -10.364 -0.000 -1.157) 10.429 1.687 ( -0.170 -0.000 -1.122) 1.135 1.739 ( -5.915 -0.000 1.020) 6.003 1.903 ( 0.368 0.000 -1.639) 1.680 2.126 ( 3.846 0.000 -0.154) 3.849 2.154 ( 0.881 0.000 -2.008) 2.193 2.160 ( 3.328 0.000 -2.079) 3.924 2.402 ( -0.642 -0.000 -6.396) 6.428 2.445 ( -5.792 -0.000 5.359) 7.891 2.713 ( 2.823 0.000 4.461) 5.279 2.835 ( 1.610 0.000 -12.612) 12.715 3.117 ( -2.484 -0.000 6.605) 7.056 3.225 ( 2.509 0.000 -0.735) 2.614 3.227 ( 5.158 0.000 -0.447) 5.177 3.392 ( -6.293 -0.000 5.297) 8.225 3.809 ( -3.515 -0.000 -4.147) 5.436 3.996 ( 1.682 0.000 2.435) 2.959 4.043 ( 3.358 0.000 -6.816) 7.598 4.436 ( -0.658 -0.000 -5.009) 5.052 5.219 ( -1.988 -0.000 8.319) 8.553 5.887 ( -0.394 -0.000 -1.807) 1.849 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 8.891 -1.466 5.883) 10.762 1.002 ( 6.389 -9.943 11.222) 16.298 1.323 ( -9.654 2.621 2.184) 10.240 1.448 ( 1.634 -4.275 1.240) 4.742 1.682 ( -0.242 0.310 -1.080) 1.149 1.696 ( -2.250 -0.373 -0.890) 2.448 1.913 ( 0.429 -0.746 -1.437) 1.675 2.063 ( -5.560 1.177 -2.389) 6.165 2.124 ( -3.258 1.060 0.043) 3.426 2.292 ( 9.344 0.968 -1.441) 9.504 2.350 ( -0.552 4.423 -4.404) 6.266 2.409 ( -3.420 -3.268 4.814) 6.749 2.730 ( 6.894 3.868 2.286) 8.229 2.923 ( 2.688 -5.672 -9.438) 11.334 3.052 ( 0.654 4.631 3.816) 6.037 3.270 ( 3.811 -1.121 -3.420) 5.242 3.291 ( 3.494 0.099 1.115) 3.669 3.393 ( -3.423 -5.900 5.127) 8.533 3.751 ( -4.045 1.368 -2.974) 5.204 3.950 ( -0.621 4.428 0.372) 4.486 4.106 ( 1.553 -2.404 -2.594) 3.862 4.396 ( -2.002 2.523 -4.048) 5.173 5.193 ( -0.796 0.881 6.728) 6.832 5.900 ( -0.524 -1.976 -2.216) 3.015 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 5.701 -6.036 -0.820) 8.343 1.128 ( -13.634 2.879 4.567) 14.664 1.196 ( 3.811 -6.523 6.184) 9.763 1.525 ( 1.053 -2.626 0.602) 2.892 1.669 ( -0.391 0.866 -2.954) 3.103 1.687 ( -0.977 -0.592 0.160) 1.154 1.933 ( 0.473 -0.687 -1.975) 2.144 1.989 ( -3.392 0.860 0.831) 3.597 2.071 ( -3.901 -1.445 -1.157) 4.318 2.246 ( -0.642 5.652 -2.264) 6.122 2.363 ( 2.871 0.472 -0.645) 2.980 2.458 ( -0.788 -4.992 3.255) 6.011 2.731 ( 4.459 6.270 2.875) 8.214 3.019 ( 3.211 -0.784 -4.657) 5.711 3.049 ( 6.575 0.700 1.131) 6.708 3.315 ( 2.786 0.705 -5.401) 6.117 3.334 ( 2.117 -1.261 -2.035) 3.196 3.449 ( -0.871 -4.838 3.885) 6.266 3.677 ( -4.034 1.728 -0.082) 4.389 3.868 ( -3.257 3.118 0.518) 4.538 4.134 ( -0.336 0.104 -1.380) 1.424 4.340 ( -1.157 1.460 -1.926) 2.680 5.176 ( -0.192 0.575 5.074) 5.110 5.928 ( -0.273 -2.265 -2.755) 3.577 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -9.906 6.389 6.844) 13.631 1.089 ( 1.208 -2.914 -2.174) 3.831 1.289 ( 1.816 -1.809 -1.999) 3.251 1.556 ( -0.276 -1.444 0.428) 1.531 1.653 ( -0.065 0.622 -3.756) 3.808 1.685 ( -0.499 -0.380 1.262) 1.409 1.938 ( -0.076 -0.345 -1.692) 1.729 1.960 ( -1.578 0.003 -1.660) 2.290 2.093 ( -1.200 -5.137 -1.238) 5.419 2.185 ( -0.747 0.563 2.358) 2.537 2.358 ( 1.116 2.956 -0.671) 3.230 2.537 ( -0.121 -5.992 2.746) 6.592 2.645 ( 0.667 8.026 5.336) 9.661 3.005 ( 1.496 5.926 -1.948) 6.415 3.164 ( 7.472 -2.875 0.626) 8.031 3.315 ( 1.514 2.512 -6.970) 7.562 3.360 ( 1.455 1.234 -5.735) 6.044 3.526 ( -0.401 -5.707 1.178) 5.842 3.616 ( -3.003 0.136 3.643) 4.723 3.783 ( -3.946 1.747 1.860) 4.699 4.113 ( -1.079 0.235 -0.834) 1.384 4.324 ( 0.196 0.716 -0.191) 0.767 5.169 ( -0.034 0.243 4.136) 4.143 5.960 ( 0.094 -2.060 -3.294) 3.886 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 8.964 8.837) 12.588 1.041 ( 0.000 9.680 -3.236) 10.206 1.323 ( -0.000 -0.740 -5.214) 5.266 1.579 ( -0.000 -1.951 -0.161) 1.958 1.648 ( -0.000 -0.018 -3.290) 3.290 1.689 ( -0.000 -0.569 1.653) 1.748 1.943 ( 0.000 0.736 -3.120) 3.206 1.947 ( -0.000 -0.648 -1.134) 1.306 2.170 ( -0.000 -4.851 -4.357) 6.521 2.209 ( -0.000 -3.598 6.012) 7.006 2.325 ( 0.000 1.272 0.842) 1.526 2.516 ( 0.000 6.751 5.693) 8.831 2.651 ( -0.000 -7.469 1.270) 7.576 2.896 ( 0.000 8.741 -1.805) 8.925 3.236 ( 0.000 2.027 -8.359) 8.601 3.311 ( -0.000 -1.931 2.455) 3.123 3.324 ( 0.000 4.109 -4.071) 5.785 3.591 ( -0.000 -3.482 -3.342) 4.827 3.607 ( -0.000 -1.037 5.499) 5.596 3.753 ( -0.000 -1.586 3.971) 4.276 4.119 ( -0.000 -1.432 -0.024) 1.432 4.304 ( 0.000 2.004 -0.200) 2.014 5.168 ( -0.000 -0.136 4.111) 4.114 5.990 ( -0.000 -1.570 -3.831) 4.140 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 6.813 0.000 9.814) 11.947 0.979 ( 6.104 0.000 9.994) 11.711 1.174 ( -13.689 -0.000 6.587) 15.191 1.475 ( 3.800 0.000 0.061) 3.801 1.675 ( -0.737 -0.000 -1.861) 2.001 1.681 ( -0.450 -0.000 -1.400) 1.471 1.912 ( 0.422 0.000 -1.431) 1.492 1.995 ( -5.161 -0.000 -4.357) 6.754 2.101 ( -3.931 -0.000 1.775) 4.314 2.298 ( -4.851 -0.000 5.839) 7.591 2.393 ( -0.188 -0.000 -5.169) 5.172 2.419 ( 6.450 0.000 -0.694) 6.487 2.878 ( 8.560 0.000 7.054) 11.092 2.879 ( 1.962 0.000 -12.826) 12.975 3.117 ( 1.562 0.000 2.367) 2.836 3.274 ( 2.674 0.000 -1.184) 2.924 3.332 ( 0.304 0.000 7.049) 7.056 3.361 ( 5.748 0.000 -4.333) 7.198 3.706 ( -4.910 -0.000 -3.119) 5.817 3.978 ( -2.479 -0.000 2.835) 3.766 4.095 ( 1.286 0.000 -4.956) 5.120 4.383 ( -3.246 -0.000 -4.857) 5.842 5.191 ( -0.597 -0.000 6.568) 6.595 5.880 ( -0.158 -0.000 -1.881) 1.888 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 3.973 -0.934 4.584) 6.138 1.022 ( -8.491 1.670 8.306) 11.995 1.120 ( 2.595 -7.793 9.536) 12.585 1.514 ( 1.268 -1.062 0.099) 1.657 1.670 ( -0.401 0.088 -3.130) 3.157 1.676 ( -0.175 -0.038 -0.535) 0.564 1.925 ( 0.560 -0.921 -1.700) 2.012 1.955 ( -2.677 -0.886 -3.271) 4.319 2.030 ( -2.962 2.387 2.019) 4.307 2.295 ( -2.526 -5.208 5.447) 7.949 2.340 ( -0.196 5.951 -3.269) 6.793 2.465 ( 2.219 1.002 -1.461) 2.840 2.857 ( 2.383 4.291 -3.080) 5.795 3.013 ( 3.238 -4.348 0.282) 5.429 3.131 ( 3.696 0.614 -1.143) 3.917 3.325 ( 1.853 -1.347 -1.939) 3.001 3.344 ( 0.671 -0.748 4.868) 4.971 3.431 ( 4.324 -0.596 -3.879) 5.840 3.640 ( -4.631 0.774 -1.713) 4.998 3.900 ( -2.334 4.970 2.046) 5.860 4.127 ( 0.362 -1.391 -3.136) 3.450 4.336 ( -2.044 0.981 -3.926) 4.534 5.182 ( -0.192 0.439 5.716) 5.736 5.893 ( -0.094 -1.742 -2.143) 2.763 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 4.517 8.718) 9.819 1.029 ( -0.000 -4.975 -0.656) 5.018 1.246 ( -0.000 -5.802 5.508) 8.000 1.537 ( -0.000 -1.099 0.527) 1.218 1.661 ( 0.000 0.574 -3.852) 3.895 1.678 ( -0.000 -0.251 0.254) 0.357 1.943 ( 0.000 0.914 0.096) 0.919 1.944 ( -0.000 -0.856 -2.536) 2.677 2.013 ( -0.000 -3.338 -1.464) 3.645 2.238 ( 0.000 6.106 -0.034) 6.106 2.367 ( -0.000 -4.150 2.917) 5.073 2.461 ( -0.000 -0.615 0.179) 0.640 2.782 ( 0.000 7.431 1.922) 7.676 3.067 ( 0.000 0.377 -1.909) 1.946 3.173 ( -0.000 -1.820 -1.482) 2.347 3.347 ( 0.000 0.065 -3.949) 3.949 3.369 ( -0.000 -1.531 -0.591) 1.641 3.470 ( -0.000 -1.400 -1.827) 2.301 3.596 ( 0.000 0.512 1.515) 1.599 3.806 ( 0.000 4.420 2.026) 4.863 4.124 ( 0.000 1.452 -2.318) 2.735 4.323 ( -0.000 -0.428 -1.525) 1.584 5.174 ( 0.000 0.438 4.765) 4.785 5.926 ( -0.000 -2.398 -2.688) 3.603 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -0.000 -0.000 9.896) 9.896 0.989 ( 0.000 0.000 8.665) 8.665 1.057 ( 0.000 0.000 8.604) 8.604 1.514 ( 0.000 0.000 -0.230) 0.230 1.668 ( 0.000 0.000 -3.082) 3.082 1.675 ( 0.000 0.000 -0.757) 0.757 1.921 ( 0.000 0.000 -3.374) 3.374 1.927 ( -0.000 -0.000 -2.014) 2.014 2.040 ( 0.000 0.000 2.263) 2.263 2.228 ( 0.000 0.000 6.885) 6.885 2.390 ( 0.000 0.000 -3.945) 3.945 2.488 ( 0.000 0.000 -2.045) 2.045 2.906 ( 0.000 0.000 -12.713) 12.713 2.993 ( 0.000 0.000 11.131) 11.131 3.152 ( 0.000 0.000 -3.581) 3.581 3.331 ( 0.000 0.000 0.057) 0.057 3.342 ( 0.000 0.000 6.003) 6.003 3.465 ( -0.000 -0.000 -6.463) 6.463 3.611 ( 0.000 0.000 -1.930) 1.930 3.934 ( -0.000 -0.000 3.517) 3.517 4.110 ( 0.000 0.000 -4.317) 4.317 4.331 ( 0.000 0.000 -5.071) 5.071 5.184 ( 0.000 0.000 5.970) 5.970 5.878 ( 0.000 0.000 -1.908) 1.908 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 13.544) 13.544 0.844 ( 0.000 0.000 19.647) 19.647 1.029 ( 0.000 0.000 19.645) 19.645 1.481 ( 0.000 0.000 -8.552) 8.552 1.606 ( 0.000 0.000 -3.575) 3.575 1.827 ( 0.000 0.000 0.981) 0.981 1.833 ( 0.000 0.000 -0.562) 0.562 1.841 ( 0.000 0.000 -4.112) 4.112 2.169 ( 0.000 0.000 -3.511) 3.511 2.270 ( 0.000 0.000 -1.920) 1.920 2.432 ( 0.000 0.000 -3.095) 3.095 2.482 ( 0.000 0.000 -11.895) 11.895 2.672 ( 0.000 0.000 0.128) 0.128 2.764 ( 0.000 0.000 -0.035) 0.035 2.985 ( 0.000 0.000 -2.913) 2.913 3.306 ( 0.000 0.000 12.203) 12.203 3.618 ( 0.000 0.000 -6.399) 6.399 3.674 ( 0.000 0.000 6.318) 6.318 3.729 ( 0.000 0.000 5.163) 5.163 3.831 ( 0.000 0.000 -1.135) 1.135 3.834 ( 0.000 0.000 4.122) 4.122 4.236 ( 0.000 0.000 -9.317) 9.317 5.475 ( 0.000 0.000 4.846) 4.846 5.853 ( 0.000 0.000 -3.168) 3.168 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 10.791 -2.971 11.787) 16.254 0.759 ( 3.757 6.402 18.770) 20.184 1.173 ( 2.325 -10.112 14.259) 17.634 1.502 ( 0.641 -1.682 -7.704) 7.911 1.599 ( 0.851 1.326 -4.291) 4.571 1.813 ( 1.868 2.030 0.601) 2.824 1.846 ( 0.386 -0.429 -3.623) 3.669 1.880 ( 3.465 -1.807 -0.566) 3.949 2.145 ( -3.088 -0.290 -2.335) 3.882 2.284 ( -1.278 -1.153 -2.961) 3.424 2.400 ( -5.410 -1.032 -3.405) 6.475 2.484 ( 2.668 2.083 -7.097) 7.863 2.694 ( -0.667 -0.793 0.584) 1.190 2.722 ( -0.542 0.206 0.567) 0.811 2.997 ( 2.700 1.631 -3.337) 4.592 3.281 ( -0.941 2.603 7.181) 7.696 3.503 ( -10.502 2.031 2.824) 11.063 3.706 ( 0.523 -0.791 0.727) 1.195 3.725 ( 0.275 0.050 -0.198) 0.343 3.842 ( 3.613 1.004 0.748) 3.824 3.938 ( 2.757 -7.644 3.744) 8.947 4.243 ( 1.917 0.804 -7.823) 8.095 5.425 ( -1.153 4.400 6.445) 7.888 5.869 ( -0.473 -1.751 -4.367) 4.729 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 3.823 -2.270 11.476) 12.307 0.909 ( 13.971 -4.388 8.171) 16.769 1.304 ( 1.960 -2.246 5.057) 5.870 1.529 ( -0.468 -1.658 -5.425) 5.692 1.596 ( 1.410 0.997 -4.168) 4.512 1.810 ( 2.724 1.937 1.908) 3.849 1.854 ( 0.602 0.283 -4.247) 4.299 1.965 ( 5.735 -1.229 -1.565) 6.070 2.122 ( -3.194 -2.216 -1.066) 4.031 2.254 ( -2.757 1.022 -3.638) 4.678 2.360 ( -6.051 -3.476 1.901) 7.232 2.475 ( 2.922 4.423 -2.436) 5.834 2.691 ( -2.699 -4.188 5.301) 7.275 2.758 ( 1.235 -1.606 -4.381) 4.827 3.009 ( 2.631 0.358 -5.552) 6.154 3.221 ( -1.499 2.760 0.853) 3.255 3.338 ( -8.208 4.153 6.026) 10.997 3.702 ( -2.424 0.004 2.229) 3.293 3.732 ( 0.146 -0.196 -3.720) 3.728 3.868 ( 3.610 1.454 0.240) 3.900 4.084 ( 1.823 -6.995 3.112) 7.870 4.253 ( 2.320 1.281 -4.505) 5.227 5.346 ( -0.934 3.778 7.440) 8.396 5.881 ( -0.903 -0.870 -5.512) 5.653 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 3.573 -7.435 2.672) 8.671 1.114 ( 8.047 -3.146 4.582) 9.780 1.295 ( 1.477 4.120 -1.366) 4.585 1.545 ( -0.383 -0.868 -3.087) 3.229 1.589 ( 0.136 1.156 -2.803) 3.035 1.815 ( 2.129 1.386 3.723) 4.507 1.853 ( 0.041 0.038 -5.121) 5.121 2.012 ( 2.542 1.731 -1.069) 3.256 2.149 ( -2.012 -4.357 -0.554) 4.831 2.217 ( 0.003 1.233 -2.770) 3.032 2.365 ( -5.908 -5.834 2.125) 8.571 2.415 ( 3.208 6.549 1.132) 7.379 2.751 ( -2.189 -5.191 -0.087) 5.634 2.792 ( 1.488 -1.471 0.932) 2.290 3.042 ( 1.054 -1.184 -6.614) 6.801 3.161 ( -3.075 1.932 -1.753) 4.032 3.214 ( -1.071 3.495 4.141) 5.524 3.662 ( -1.897 1.401 0.985) 2.555 3.726 ( -0.894 0.073 -0.144) 0.908 3.881 ( 1.921 1.114 -1.483) 2.670 4.178 ( 0.565 -3.066 2.386) 3.926 4.265 ( 1.664 0.119 -1.534) 2.267 5.295 ( -0.397 1.824 7.007) 7.251 5.878 ( -0.691 -0.146 -5.948) 5.989 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 -0.000 -1.646) 1.646 1.149 ( 0.000 0.000 -0.015) 0.015 1.288 ( 0.000 -0.000 1.188) 1.188 1.544 ( 0.000 0.000 -1.937) 1.937 1.578 ( 0.000 -0.000 -2.755) 2.755 1.816 ( 0.000 0.000 3.361) 3.361 1.856 ( 0.000 -0.000 -4.487) 4.487 2.007 ( 0.000 0.000 0.020) 0.020 2.176 ( 0.000 0.000 -0.047) 0.047 2.203 ( 0.000 -0.000 -1.220) 1.220 2.371 ( -0.000 -0.000 0.200) 0.200 2.393 ( 0.000 0.000 0.402) 0.402 2.769 ( 0.000 0.000 -3.450) 3.450 2.824 ( 0.000 0.000 3.012) 3.012 3.067 ( 0.000 -0.000 7.060) 7.060 3.113 ( 0.000 0.000 -10.466) 10.466 3.189 ( 0.000 -0.000 -0.861) 0.861 3.635 ( 0.000 -0.000 0.183) 0.183 3.718 ( 0.000 0.000 2.165) 2.165 3.883 ( 0.000 0.000 -2.298) 2.298 4.201 ( 0.000 -0.000 2.227) 2.227 4.278 ( 0.000 0.000 -0.567) 0.567 5.279 ( 0.000 0.000 6.678) 6.678 5.874 ( 0.000 0.000 -6.062) 6.062 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 13.881 0.000 9.300) 16.709 0.888 ( 3.594 0.000 18.622) 18.966 1.122 ( 8.005 0.000 15.549) 17.489 1.494 ( -0.014 -0.000 -7.117) 7.117 1.625 ( 1.397 0.000 -3.408) 3.683 1.838 ( 0.333 0.000 -3.754) 3.768 1.882 ( 3.479 0.000 1.092) 3.646 1.918 ( 6.640 0.000 -0.775) 6.686 2.078 ( -5.208 -0.000 0.130) 5.210 2.288 ( 1.226 0.000 -4.102) 4.281 2.306 ( -7.788 -0.000 -2.996) 8.345 2.519 ( 1.117 0.000 -9.137) 9.205 2.683 ( -4.454 -0.000 0.496) 4.482 2.701 ( 1.593 0.000 -0.023) 1.593 3.071 ( 4.542 0.000 -4.828) 6.629 3.276 ( -3.169 -0.000 7.306) 7.963 3.411 ( -7.062 -0.000 6.898) 9.872 3.626 ( -6.176 -0.000 3.089) 6.906 3.735 ( -0.624 -0.000 -7.094) 7.122 3.892 ( 2.841 0.000 2.018) 3.485 3.950 ( 6.784 0.000 3.325) 7.556 4.281 ( 2.830 0.000 -7.660) 8.166 5.440 ( -2.509 -0.000 6.084) 6.581 5.847 ( -0.501 -0.000 -3.268) 3.307 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 6.098 6.030 15.795) 17.973 1.016 ( 11.064 -3.380 7.913) 14.016 1.287 ( 6.547 -4.770 8.573) 11.795 1.495 ( -1.341 -1.296 -5.302) 5.621 1.632 ( 1.227 1.074 -3.297) 3.679 1.838 ( -0.323 0.461 -2.564) 2.625 1.887 ( -1.689 0.016 1.589) 2.319 2.025 ( 7.786 -1.115 -0.823) 7.908 2.058 ( 1.857 0.133 -0.208) 1.874 2.220 ( -7.580 -1.479 -1.868) 7.946 2.288 ( 0.281 1.455 -2.330) 2.761 2.541 ( 1.710 -1.019 -6.889) 7.171 2.623 ( -3.834 1.006 3.335) 5.180 2.734 ( 1.166 -2.216 -3.016) 3.920 3.078 ( 3.191 3.644 -3.881) 6.207 3.221 ( -4.051 1.359 0.668) 4.324 3.333 ( -2.165 2.754 8.682) 9.362 3.605 ( -5.467 -5.218 2.852) 8.078 3.721 ( -1.506 -0.115 -6.075) 6.260 3.911 ( 1.655 1.130 0.281) 2.024 4.047 ( 4.227 -3.318 2.552) 5.949 4.301 ( 1.875 1.180 -5.749) 6.161 5.383 ( -2.049 2.917 7.223) 8.055 5.852 ( -0.793 -1.276 -4.094) 4.361 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 6.432 -0.257 9.228) 11.252 1.173 ( 7.020 -1.841 4.303) 8.437 1.346 ( -0.143 1.893 0.614) 1.995 1.519 ( 0.211 -2.516 -1.260) 2.821 1.619 ( 0.232 1.978 -2.997) 3.598 1.809 ( -4.355 -0.807 2.827) 5.255 1.865 ( -0.883 0.514 -3.711) 3.849 2.068 ( 1.209 2.058 -0.013) 2.387 2.121 ( 6.404 -0.152 -0.275) 6.412 2.183 ( -5.335 -3.598 -0.903) 6.498 2.269 ( 0.073 0.800 0.032) 0.804 2.541 ( 2.431 4.269 -2.209) 5.386 2.620 ( -1.969 -5.860 2.268) 6.584 2.806 ( 4.060 -2.705 -4.949) 6.950 3.061 ( 1.540 2.163 -1.237) 2.929 3.164 ( -0.856 1.320 -2.483) 2.940 3.277 ( 0.723 3.923 4.160) 5.763 3.610 ( -4.746 -2.967 2.263) 6.037 3.708 ( -1.354 -0.530 -2.661) 3.033 3.900 ( -0.477 1.105 -0.968) 1.545 4.133 ( 1.091 -3.266 1.696) 3.839 4.297 ( 0.830 1.040 -3.037) 3.316 5.321 ( -0.985 2.480 7.301) 7.774 5.860 ( -0.706 -0.985 -5.056) 5.199 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 4.421 -3.008 1.809) 5.645 1.206 ( 1.627 4.009 -0.629) 4.372 1.273 ( -5.379 2.957 3.340) 6.988 1.550 ( 0.756 -0.483 -0.624) 1.093 1.585 ( -0.301 1.279 -3.181) 3.441 1.778 ( -3.688 -1.713 3.408) 5.305 1.855 ( 0.159 0.208 -5.103) 5.109 2.021 ( -1.928 2.618 0.402) 3.276 2.171 ( -3.682 -2.044 -2.227) 4.764 2.205 ( 2.866 -3.504 3.645) 5.812 2.266 ( 0.956 1.034 -0.922) 1.683 2.527 ( 4.148 3.378 -2.129) 5.757 2.678 ( -2.304 -4.324 0.022) 4.899 2.901 ( 6.990 -0.388 -2.085) 7.304 3.077 ( 3.575 -0.510 5.290) 6.405 3.138 ( -0.001 2.530 -7.486) 7.902 3.225 ( 0.812 3.620 -0.110) 3.711 3.598 ( -2.874 -2.341 1.002) 3.840 3.706 ( -0.906 -0.967 0.692) 1.494 3.870 ( -2.345 0.538 -1.711) 2.952 4.166 ( -1.802 -1.846 1.633) 3.053 4.297 ( 0.902 0.450 -1.081) 1.478 5.286 ( -0.322 1.112 6.806) 6.903 5.868 ( -0.134 -0.739 -5.723) 5.772 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.778 7.200 -0.123) 7.243 1.098 ( -8.362 7.785 6.666) 13.228 1.212 ( 0.712 -4.059 -2.398) 4.768 1.559 ( 0.539 0.193 -2.266) 2.337 1.581 ( 0.116 -0.143 -2.556) 2.562 1.766 ( -2.307 -1.189 3.432) 4.303 1.856 ( 0.046 0.142 -5.146) 5.148 1.969 ( -2.695 0.326 -0.500) 2.760 2.153 ( -4.351 -1.667 -3.555) 5.861 2.260 ( 3.342 2.010 -0.921) 4.008 2.300 ( 1.121 -5.240 3.665) 6.492 2.517 ( 4.712 4.936 -0.086) 6.824 2.710 ( -2.283 -3.801 -1.447) 4.664 2.923 ( 3.419 7.393 6.234) 10.257 3.060 ( -1.549 3.157 -8.632) 9.321 3.186 ( 5.501 -1.295 -1.870) 5.952 3.212 ( 4.392 -1.300 2.322) 5.135 3.623 ( -1.405 -3.896 0.117) 4.143 3.712 ( -1.281 -1.427 1.432) 2.393 3.833 ( -3.081 -0.254 -1.333) 3.366 4.163 ( -2.550 -1.559 1.556) 3.369 4.288 ( 0.706 2.382 -0.403) 2.517 5.279 ( 0.010 -0.493 6.713) 6.731 5.880 ( 0.399 -0.668 -6.150) 6.199 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.411 9.568 5.116) 10.941 0.863 ( -8.274 8.479 9.809) 15.380 1.286 ( 0.276 -2.982 -0.877) 3.121 1.554 ( 0.199 1.026 -4.084) 4.215 1.579 ( -0.463 0.191 -3.457) 3.493 1.760 ( -1.376 -1.077 2.998) 3.470 1.853 ( 0.013 0.114 -5.074) 5.075 1.930 ( -2.842 0.887 -1.463) 3.317 2.132 ( -1.408 -0.950 -3.664) 4.038 2.299 ( 4.281 -0.726 -1.139) 4.489 2.374 ( -1.610 -4.346 0.835) 4.709 2.493 ( 4.072 5.322 2.408) 7.120 2.731 ( -2.001 -2.068 -3.238) 4.332 2.810 ( 0.735 8.121 7.982) 11.411 3.002 ( -1.245 2.211 -8.206) 8.589 3.206 ( 0.894 -0.508 -1.549) 1.859 3.391 ( 11.154 -4.704 4.515) 12.920 3.650 ( -5.927 -3.921 -1.093) 7.190 3.718 ( -0.356 -1.174 2.932) 3.178 3.811 ( -1.640 -0.665 -1.616) 2.397 4.151 ( -1.272 0.964 1.225) 2.012 4.242 ( -0.094 3.440 -1.477) 3.745 5.302 ( 0.195 -2.468 7.195) 7.609 5.894 ( 0.463 -0.282 -6.275) 6.298 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 7.174 13.079) 14.917 0.704 ( 0.000 3.070 13.106) 13.461 1.280 ( 0.000 4.244 6.526) 7.785 1.530 ( 0.000 2.164 -6.414) 6.769 1.576 ( -0.000 -0.669 -4.861) 4.907 1.772 ( -0.000 -1.698 1.822) 2.491 1.851 ( 0.000 0.250 -4.610) 4.617 1.887 ( 0.000 1.904 -0.649) 2.011 2.146 ( -0.000 -1.361 -3.755) 3.994 2.343 ( 0.000 1.967 -2.092) 2.872 2.405 ( -0.000 -3.582 -4.067) 5.419 2.456 ( 0.000 1.860 1.136) 2.180 2.725 ( 0.000 1.119 -4.298) 4.441 2.727 ( 0.000 3.053 6.700) 7.363 2.974 ( 0.000 0.224 -4.690) 4.696 3.238 ( -0.000 -2.942 2.865) 4.106 3.579 ( -0.000 -4.914 6.812) 8.400 3.606 ( -0.000 -1.255 -4.074) 4.263 3.735 ( -0.000 -0.585 4.334) 4.374 3.811 ( -0.000 -0.571 -2.449) 2.515 4.066 ( 0.000 8.672 2.899) 9.144 4.219 ( -0.000 -0.553 -5.647) 5.674 5.358 ( -0.000 -4.488 7.449) 8.697 5.894 ( 0.000 0.828 -5.844) 5.902 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 5.719 0.000 15.814) 16.816 1.051 ( 7.603 0.000 10.748) 13.165 1.351 ( 8.399 0.000 4.899) 9.723 1.457 ( -3.251 -0.000 -3.284) 4.621 1.649 ( 0.423 0.000 -2.405) 2.442 1.792 ( -8.544 -0.000 3.990) 9.430 1.849 ( 0.554 0.000 -3.849) 3.889 2.105 ( -8.336 -0.000 -1.320) 8.440 2.122 ( 5.228 0.000 -0.191) 5.231 2.151 ( 11.456 0.000 -0.582) 11.471 2.314 ( 0.467 0.000 -2.655) 2.696 2.517 ( -1.770 -0.000 -0.618) 1.875 2.605 ( -1.125 -0.000 -6.737) 6.831 2.743 ( 3.444 0.000 -0.338) 3.461 3.155 ( 2.610 0.000 -4.936) 5.583 3.190 ( -1.880 -0.000 -0.539) 1.956 3.339 ( -0.690 -0.000 11.568) 11.589 3.487 ( -4.585 -0.000 3.128) 5.551 3.694 ( -2.428 -0.000 -6.797) 7.218 3.952 ( 2.205 0.000 -2.453) 3.299 4.054 ( 1.545 0.000 3.022) 3.395 4.321 ( -0.154 -0.000 -5.975) 5.977 5.378 ( -2.269 -0.000 7.346) 7.688 5.833 ( -0.514 -0.000 -3.473) 3.510 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 6.549 5.496 12.825) 15.414 1.201 ( 5.230 -4.283 7.976) 10.456 1.368 ( -2.950 2.963 1.900) 4.593 1.478 ( 1.779 -3.689 1.533) 4.373 1.642 ( -0.644 1.131 -2.231) 2.583 1.713 ( -5.864 -1.742 2.706) 6.689 1.859 ( 0.319 -0.349 -4.077) 4.104 2.027 ( -6.979 -2.045 -0.832) 7.320 2.144 ( 0.180 1.960 1.402) 2.417 2.247 ( 6.623 3.502 -1.795) 7.704 2.304 ( 2.063 1.073 -1.178) 2.607 2.514 ( -2.855 -2.703 5.257) 6.565 2.610 ( 2.345 -0.331 -10.132) 10.405 2.830 ( 7.477 -2.462 -2.515) 8.264 3.142 ( 2.759 4.143 1.097) 5.097 3.179 ( 1.102 0.624 -4.217) 4.403 3.329 ( 0.622 1.552 5.459) 5.710 3.488 ( -3.716 -4.685 3.605) 6.982 3.670 ( -2.677 -1.058 -4.845) 5.636 3.935 ( 0.263 3.719 -1.765) 4.124 4.093 ( -0.177 -3.149 1.084) 3.335 4.303 ( -1.725 0.346 -4.782) 5.095 5.340 ( -1.365 1.685 7.487) 7.795 5.836 ( -0.438 -0.989 -4.011) 4.154 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 5.257 1.237 7.156) 8.965 1.231 ( -5.362 3.202 4.812) 7.883 1.301 ( 1.719 1.897 4.878) 5.509 1.539 ( 0.852 -2.003 0.673) 2.278 1.601 ( -1.378 1.629 -2.967) 3.655 1.704 ( -2.196 -2.534 1.395) 3.632 1.863 ( 0.272 0.237 -4.785) 4.798 1.993 ( -5.188 -2.148 -0.948) 5.694 2.085 ( -3.372 1.382 2.656) 4.509 2.236 ( 2.106 2.208 1.288) 3.313 2.332 ( 3.495 1.421 -2.104) 4.320 2.531 ( -1.545 -3.294 3.257) 4.883 2.654 ( 2.360 -0.316 -7.861) 8.214 2.967 ( 7.851 -2.313 -3.540) 8.917 3.142 ( 4.148 1.771 5.380) 7.021 3.187 ( 3.589 1.683 -5.919) 7.124 3.295 ( 0.509 3.824 1.079) 4.006 3.510 ( -3.317 -3.647 1.812) 5.252 3.661 ( -2.858 -1.893 -1.665) 3.811 3.868 ( -1.795 3.146 -0.732) 3.695 4.118 ( -1.949 -1.451 0.094) 2.432 4.293 ( -0.715 -1.331 -2.603) 3.010 5.302 ( -0.529 1.617 7.115) 7.316 5.850 ( -0.166 -1.218 -4.882) 5.035 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.584 3.628 4.997) 6.202 1.099 ( -4.470 2.692 6.143) 8.060 1.253 ( 1.323 5.864 -0.568) 6.038 1.561 ( 0.038 -0.440 -0.220) 0.494 1.583 ( 0.088 0.045 -3.055) 3.057 1.721 ( -1.004 -2.037 2.155) 3.131 1.862 ( 0.345 0.411 -5.112) 5.140 1.950 ( -2.699 0.846 -0.393) 2.856 2.062 ( -2.759 -2.961 -0.529) 4.082 2.251 ( 1.011 -1.527 3.436) 3.894 2.334 ( 1.752 1.907 -1.505) 2.995 2.580 ( 0.770 -3.533 1.040) 3.763 2.658 ( 0.036 1.525 -3.937) 4.222 3.046 ( 3.625 1.977 -3.439) 5.374 3.108 ( -1.056 5.542 2.267) 6.080 3.245 ( 1.331 2.862 -4.531) 5.522 3.271 ( 9.327 -1.959 2.834) 9.943 3.521 ( -4.820 -3.744 -1.192) 6.219 3.661 ( -2.024 -2.317 0.798) 3.178 3.813 ( -1.471 1.207 0.179) 1.911 4.109 ( -2.009 -1.312 0.794) 2.528 4.311 ( 0.315 -0.550 -1.182) 1.341 5.280 ( -0.121 0.717 6.711) 6.750 5.869 ( 0.099 -1.194 -5.701) 5.825 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 8.116 11.969) 14.461 0.995 ( 0.000 10.463 -0.327) 10.468 1.237 ( -0.000 -2.664 -2.564) 3.697 1.563 ( 0.000 0.097 -1.632) 1.635 1.582 ( 0.000 0.286 -3.217) 3.230 1.738 ( -0.000 -1.004 3.101) 3.259 1.857 ( 0.000 0.399 -5.253) 5.268 1.923 ( 0.000 0.498 -1.026) 1.141 2.092 ( -0.000 -2.656 -2.940) 3.962 2.294 ( -0.000 -2.900 2.571) 3.875 2.331 ( -0.000 -0.218 -0.428) 0.481 2.599 ( 0.000 4.648 -0.197) 4.652 2.661 ( -0.000 -4.581 -0.274) 4.589 2.958 ( 0.000 10.117 9.291) 13.736 3.037 ( 0.000 2.850 -10.040) 10.437 3.222 ( 0.000 1.412 -4.635) 4.845 3.416 ( -0.000 -5.007 6.536) 8.234 3.519 ( -0.000 -3.540 -4.171) 5.471 3.688 ( -0.000 -2.342 2.477) 3.409 3.797 ( -0.000 -0.107 -0.445) 0.458 4.122 ( -0.000 -1.963 0.849) 2.139 4.300 ( 0.000 2.568 -0.403) 2.600 5.279 ( -0.000 -0.707 6.747) 6.784 5.886 ( -0.000 -0.956 -6.240) 6.312 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 4.747 0.000 12.833) 13.683 1.198 ( 4.557 0.000 10.385) 11.341 1.327 ( -6.773 -0.000 7.520) 10.121 1.482 ( 2.883 0.000 0.809) 2.994 1.628 ( -2.855 -0.000 -1.664) 3.304 1.660 ( -0.790 -0.000 -0.741) 1.084 1.862 ( 0.475 0.000 -3.895) 3.924 1.932 ( -5.537 -0.000 -1.685) 5.787 2.148 ( -2.477 -0.000 2.755) 3.705 2.324 ( 0.893 0.000 -1.669) 1.893 2.346 ( 2.867 0.000 -1.343) 3.166 2.465 ( -1.180 -0.000 5.540) 5.665 2.626 ( 1.875 0.000 -11.812) 11.960 2.914 ( 9.130 0.000 -2.562) 9.483 3.186 ( 0.704 0.000 -1.326) 1.502 3.239 ( 5.091 0.000 -2.269) 5.574 3.344 ( 0.991 0.000 7.699) 7.763 3.421 ( -1.383 -0.000 1.798) 2.268 3.622 ( -3.528 -0.000 -5.027) 6.141 3.996 ( 1.353 0.000 -4.523) 4.721 4.036 ( -2.251 -0.000 2.684) 3.503 4.270 ( -3.514 -0.000 -5.755) 6.743 5.338 ( -1.067 -0.000 7.597) 7.672 5.824 ( -0.225 -0.000 -3.631) 3.638 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 3.065 4.859 10.677) 12.124 1.222 ( -3.721 2.822 10.414) 11.414 1.309 ( 1.369 -3.614 8.692) 9.512 1.520 ( 0.948 -1.648 0.567) 1.984 1.598 ( -1.376 0.599 -3.299) 3.625 1.663 ( -0.287 -1.034 -0.714) 1.290 1.867 ( 0.283 -0.074 -4.188) 4.198 1.899 ( -3.116 -2.254 -2.164) 4.412 2.092 ( -2.305 2.844 3.960) 5.393 2.302 ( 0.804 3.465 -0.442) 3.585 2.366 ( 0.669 -0.621 -0.310) 0.964 2.471 ( -0.673 -1.682 3.905) 4.305 2.661 ( 1.226 -1.576 -11.273) 11.448 3.022 ( 5.811 -1.382 -4.915) 7.735 3.188 ( 0.802 0.784 2.391) 2.641 3.284 ( 6.058 1.725 -0.593) 6.326 3.345 ( 0.665 1.959 2.078) 2.933 3.429 ( -1.821 -2.415 0.934) 3.166 3.593 ( -3.137 -1.620 -3.011) 4.640 3.922 ( -0.982 5.648 -0.444) 5.750 4.072 ( -0.813 -2.606 -1.600) 3.164 4.246 ( -1.993 -2.069 -4.622) 5.442 5.319 ( -0.429 1.168 7.441) 7.544 5.831 ( -0.095 -0.977 -4.034) 4.152 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 1.532 6.194) 6.381 1.132 ( 0.000 5.265 11.594) 12.733 1.334 ( 0.000 2.199 3.414) 4.061 1.548 ( -0.000 -1.221 0.446) 1.300 1.583 ( 0.000 0.168 -3.366) 3.370 1.684 ( -0.000 -1.966 0.389) 2.004 1.870 ( 0.000 0.149 -4.663) 4.665 1.918 ( -0.000 -2.415 -2.485) 3.465 2.036 ( 0.000 1.739 3.699) 4.087 2.261 ( 0.000 1.939 2.061) 2.830 2.369 ( 0.000 1.153 -1.933) 2.250 2.510 ( -0.000 -4.232 3.883) 5.744 2.682 ( 0.000 0.178 -8.919) 8.921 3.074 ( -0.000 -0.722 -8.092) 8.124 3.173 ( 0.000 2.519 6.367) 6.847 3.303 ( 0.000 3.645 -1.223) 3.845 3.327 ( -0.000 -0.409 2.200) 2.238 3.436 ( -0.000 -1.798 -2.741) 3.278 3.606 ( -0.000 -2.655 -0.600) 2.722 3.840 ( 0.000 3.692 0.716) 3.761 4.084 ( -0.000 -0.520 -1.112) 1.227 4.282 ( -0.000 -3.072 -2.547) 3.990 5.296 ( 0.000 1.356 7.041) 7.170 5.849 ( -0.000 -1.362 -4.865) 5.052 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 0.000 12.124) 12.124 1.221 ( -0.000 -0.000 12.602) 12.602 1.256 ( 0.000 0.000 10.091) 10.091 1.512 ( 0.000 0.000 0.184) 0.184 1.596 ( -0.000 -0.000 -3.651) 3.651 1.654 ( 0.000 0.000 -1.188) 1.188 1.861 ( 0.000 0.000 -2.725) 2.725 1.869 ( 0.000 0.000 -3.707) 3.707 2.103 ( 0.000 0.000 3.801) 3.801 2.338 ( 0.000 0.000 -1.141) 1.141 2.353 ( 0.000 0.000 3.283) 3.283 2.461 ( 0.000 0.000 1.560) 1.560 2.651 ( 0.000 0.000 -12.165) 12.165 3.050 ( 0.000 0.000 -6.455) 6.455 3.197 ( -0.000 -0.000 4.327) 4.327 3.337 ( 0.000 0.000 0.651) 0.651 3.372 ( -0.000 -0.000 2.119) 2.119 3.397 ( 0.000 0.000 -0.688) 0.688 3.557 ( 0.000 0.000 -3.297) 3.297 3.998 ( -0.000 -0.000 2.544) 2.544 4.013 ( 0.000 0.000 -4.979) 4.979 4.212 ( 0.000 0.000 -6.051) 6.051 5.325 ( 0.000 0.000 7.584) 7.584 5.822 ( 0.000 0.000 -3.688) 3.688 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 0.000 12.910) 12.910 1.212 ( 0.000 0.000 16.882) 16.882 1.289 ( 0.000 0.000 -10.452) 10.452 1.324 ( 0.000 0.000 9.883) 9.883 1.533 ( 0.000 0.000 -3.584) 3.584 1.723 ( 0.000 0.000 -8.001) 8.001 1.826 ( 0.000 0.000 -0.126) 0.126 1.837 ( 0.000 0.000 0.014) 0.014 2.110 ( 0.000 0.000 -1.472) 1.472 2.260 ( 0.000 0.000 0.864) 0.864 2.268 ( 0.000 0.000 -9.040) 9.040 2.366 ( 0.000 0.000 -3.455) 3.455 2.714 ( 0.000 0.000 3.660) 3.660 2.846 ( 0.000 0.000 8.759) 8.759 2.905 ( 0.000 0.000 -4.777) 4.777 3.388 ( 0.000 0.000 -13.007) 13.007 3.567 ( 0.000 0.000 11.331) 11.331 3.781 ( 0.000 0.000 4.044) 4.044 3.810 ( 0.000 0.000 2.663) 2.663 3.858 ( 0.000 0.000 2.569) 2.569 3.895 ( 0.000 0.000 1.619) 1.619 4.032 ( 0.000 0.000 -10.832) 10.832 5.577 ( 0.000 0.000 5.272) 5.272 5.777 ( 0.000 0.000 -4.350) 4.350 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 7.219 -3.409 11.648) 14.121 1.119 ( 1.760 8.593 16.174) 18.399 1.324 ( 1.382 -2.322 -8.677) 9.088 1.396 ( 1.959 -2.798 6.831) 7.637 1.511 ( 0.878 2.193 -4.184) 4.805 1.731 ( 0.155 -0.517 -7.295) 7.315 1.832 ( 2.637 0.755 0.901) 2.887 1.872 ( 2.923 -1.555 -0.471) 3.344 2.103 ( -0.472 0.198 -0.958) 1.086 2.243 ( -3.165 -0.048 -3.879) 5.007 2.295 ( 0.311 -3.403 -3.551) 4.928 2.377 ( -0.972 -1.693 -3.750) 4.228 2.716 ( 0.639 0.406 2.972) 3.067 2.829 ( -3.684 -2.388 6.576) 7.907 2.927 ( 3.301 1.163 -1.416) 3.775 3.353 ( -4.638 1.862 -7.081) 8.667 3.511 ( -0.786 4.101 5.224) 6.688 3.700 ( -5.695 2.629 1.305) 6.407 3.781 ( -3.907 -1.181 2.314) 4.692 3.861 ( 4.656 3.991 -0.312) 6.140 4.001 ( 3.079 -7.240 2.280) 8.191 4.097 ( 3.915 -3.292 -5.725) 7.677 5.549 ( -0.765 2.686 6.023) 6.639 5.775 ( -0.436 0.057 -5.048) 5.067 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 2.819 2.954 12.069) 12.741 1.100 ( 8.557 -1.866 10.780) 13.890 1.324 ( -0.750 3.649 -3.632) 5.203 1.445 ( 4.050 -0.592 -3.820) 5.599 1.523 ( 1.019 -1.203 -0.854) 1.793 1.736 ( 0.095 0.057 -6.744) 6.745 1.862 ( 4.038 0.775 2.601) 4.865 1.943 ( 5.224 -0.829 -0.939) 5.372 2.101 ( -0.229 -0.707 -0.366) 0.828 2.202 ( -3.772 -0.388 -2.323) 4.447 2.349 ( -2.333 -4.171 -2.821) 5.550 2.391 ( 0.236 -1.154 -4.213) 4.375 2.707 ( -0.422 1.018 1.362) 1.753 2.837 ( -3.317 -2.968 0.936) 4.548 2.949 ( 2.033 -0.812 4.598) 5.093 3.233 ( -5.992 3.909 -0.949) 7.217 3.431 ( -2.602 4.218 3.578) 6.112 3.642 ( -1.195 -1.252 -4.913) 5.209 3.745 ( -2.680 1.122 2.185) 3.636 3.850 ( 2.716 3.101 -1.889) 4.534 4.137 ( 1.835 -6.080 1.973) 6.650 4.187 ( 3.361 -2.301 -1.906) 4.498 5.492 ( -0.869 3.126 7.149) 7.851 5.763 ( -0.702 0.535 -6.246) 6.308 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 2.086 0.656 7.856) 8.155 1.206 ( 0.437 2.063 2.166) 3.023 1.280 ( 5.319 -0.241 1.826) 5.629 1.491 ( 1.870 -0.357 -3.074) 3.616 1.545 ( 0.342 -0.445 -0.408) 0.694 1.733 ( 0.008 0.270 -6.643) 6.649 1.893 ( 2.860 0.902 3.898) 4.918 2.000 ( 3.516 0.759 -0.550) 3.639 2.127 ( 0.596 -2.135 -1.070) 2.461 2.180 ( -0.932 -0.877 -1.148) 1.719 2.360 ( -4.360 -3.294 -1.485) 5.663 2.404 ( 1.177 1.535 -2.072) 2.835 2.687 ( -0.385 0.117 -1.649) 1.698 2.817 ( -3.460 0.033 -5.193) 6.240 2.999 ( -0.058 -2.928 5.108) 5.888 3.123 ( -3.514 2.440 -1.464) 4.522 3.357 ( -0.033 2.154 8.240) 8.516 3.665 ( -1.791 -0.041 -3.467) 3.903 3.700 ( 0.323 -0.410 0.487) 0.714 3.829 ( 0.787 2.530 -3.401) 4.311 4.219 ( 0.643 -2.580 1.563) 3.084 4.246 ( 1.696 -1.597 -0.402) 2.364 5.444 ( -0.493 1.889 7.684) 7.929 5.746 ( -0.524 0.545 -7.070) 7.111 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 -0.000 4.007) 4.007 1.163 ( 0.000 0.000 0.146) 0.146 1.341 ( 0.000 -0.000 3.797) 3.797 1.503 ( 0.000 0.000 -2.379) 2.379 1.548 ( 0.000 -0.000 0.371) 0.371 1.731 ( 0.000 -0.000 -6.580) 6.580 1.902 ( 0.000 0.000 3.967) 3.967 2.012 ( 0.000 -0.000 0.010) 0.010 2.152 ( 0.000 -0.000 -1.708) 1.708 2.190 ( 0.000 0.000 -0.838) 0.838 2.359 ( 0.000 -0.000 -0.359) 0.359 2.388 ( 0.000 0.000 -0.132) 0.132 2.694 ( 0.000 0.000 -3.442) 3.442 2.783 ( 0.000 -0.000 -6.863) 6.863 3.019 ( 0.000 -0.000 1.050) 1.050 3.083 ( 0.000 -0.000 -1.875) 1.875 3.352 ( 0.000 0.000 12.387) 12.387 3.632 ( 0.000 -0.000 -0.406) 0.406 3.730 ( 0.000 0.000 -0.706) 0.706 3.805 ( 0.000 -0.000 -5.444) 5.444 4.240 ( 0.000 -0.000 1.597) 1.597 4.270 ( 0.000 0.000 -0.273) 0.273 5.426 ( 0.000 -0.000 7.790) 7.790 5.738 ( 0.000 -0.000 -7.343) 7.343 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 10.665 0.000 9.092) 14.015 1.234 ( 1.768 0.000 14.416) 14.524 1.346 ( 3.218 0.000 -6.353) 7.122 1.366 ( 3.366 0.000 8.450) 9.095 1.554 ( 1.762 0.000 -3.499) 3.918 1.729 ( 0.499 0.000 -7.431) 7.447 1.898 ( 4.704 0.000 0.454) 4.726 1.905 ( 6.794 0.000 -0.497) 6.813 2.082 ( -2.675 -0.000 0.524) 2.726 2.222 ( -4.103 -0.000 -5.544) 6.897 2.243 ( -0.064 -0.000 -0.238) 0.247 2.359 ( -0.123 -0.000 -5.823) 5.825 2.729 ( 0.715 0.000 2.762) 2.853 2.759 ( -4.443 -0.000 6.193) 7.622 2.983 ( 3.665 0.000 -2.724) 4.566 3.297 ( -6.567 -0.000 -7.063) 9.644 3.543 ( -1.012 -0.000 5.200) 5.297 3.663 ( -7.436 -0.000 0.173) 7.438 3.682 ( -3.552 -0.000 4.407) 5.660 3.913 ( -0.276 -0.000 -1.163) 1.195 4.013 ( 6.618 0.000 2.754) 7.168 4.135 ( 5.561 0.000 -6.004) 8.184 5.557 ( -1.526 -0.000 5.720) 5.920 5.768 ( -0.702 -0.000 -4.519) 4.573 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 6.914 2.144 8.713) 11.328 1.212 ( 5.648 3.707 12.183) 13.931 1.353 ( 1.173 1.343 -3.507) 3.935 1.467 ( 2.940 -3.514 4.499) 6.421 1.555 ( 2.394 2.289 -4.315) 5.440 1.738 ( 0.440 -0.108 -6.729) 6.744 1.935 ( 1.989 0.935 2.500) 3.328 2.009 ( 7.940 -0.573 -0.874) 8.008 2.064 ( 0.097 -0.395 0.904) 0.991 2.166 ( -4.036 -0.539 -3.243) 5.206 2.265 ( -0.479 -1.677 -0.508) 1.816 2.379 ( 1.192 -2.089 -7.113) 7.509 2.713 ( -2.640 0.443 3.434) 4.354 2.744 ( -1.617 -2.296 3.937) 4.836 3.004 ( 3.041 2.203 -1.921) 4.218 3.205 ( -5.714 1.793 -3.366) 6.870 3.479 ( -1.749 4.860 4.447) 6.816 3.597 ( -2.845 -1.632 -4.001) 5.173 3.683 ( -3.689 -3.238 4.585) 6.717 3.896 ( -0.463 1.510 -2.518) 2.972 4.101 ( 3.501 -2.899 2.510) 5.192 4.201 ( 3.169 -1.249 -3.814) 5.113 5.519 ( -1.520 2.115 6.529) 7.029 5.758 ( -0.823 0.094 -5.200) 5.265 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 4.310 5.711 10.092) 12.371 1.260 ( 2.905 2.033 3.570) 5.032 1.340 ( 2.938 1.374 0.491) 3.280 1.525 ( 2.185 -0.422 1.512) 2.690 1.552 ( 1.151 1.312 -3.449) 3.865 1.740 ( 0.269 0.356 -6.519) 6.534 1.902 ( -4.804 0.188 4.469) 6.564 2.056 ( 0.770 1.924 -1.416) 2.509 2.114 ( 4.984 -0.966 -0.252) 5.083 2.167 ( 0.737 -2.317 -1.367) 2.789 2.276 ( -0.843 -1.135 0.995) 1.729 2.431 ( 1.852 -1.086 -6.330) 6.684 2.671 ( -2.847 -0.235 1.433) 3.196 2.768 ( 0.112 -1.722 -0.791) 1.898 3.012 ( 3.193 1.035 -0.076) 3.357 3.125 ( -2.055 2.061 -2.079) 3.576 3.402 ( 0.049 3.180 6.410) 7.156 3.617 ( -1.621 -2.950 -3.900) 5.152 3.675 ( -2.711 -1.321 2.515) 3.927 3.857 ( -1.185 2.109 -3.400) 4.172 4.173 ( 0.284 -3.253 2.025) 3.842 4.246 ( 1.006 -1.484 -2.015) 2.697 5.468 ( -0.940 2.305 7.335) 7.746 5.746 ( -0.611 0.297 -6.245) 6.282 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.299 3.844 5.714) 7.636 1.209 ( 0.757 4.692 0.286) 4.761 1.357 ( 0.264 2.094 4.768) 5.214 1.525 ( 0.094 2.125 -2.529) 3.305 1.550 ( 0.584 -0.133 0.707) 0.927 1.736 ( 0.217 0.485 -6.579) 6.601 1.851 ( -4.868 -1.829 3.983) 6.550 2.013 ( -3.174 1.213 -2.045) 3.966 2.147 ( -0.912 -0.032 0.181) 0.930 2.220 ( 3.938 0.657 -1.334) 4.209 2.298 ( 0.107 -2.927 3.459) 4.532 2.451 ( 2.780 1.359 -4.195) 5.213 2.661 ( -2.092 -1.893 -1.019) 3.000 2.804 ( 3.405 -0.205 -7.255) 8.017 3.048 ( 4.112 0.158 0.004) 4.115 3.101 ( 1.826 0.860 -1.687) 2.630 3.378 ( 1.080 2.073 11.139) 11.382 3.607 ( -2.666 -0.993 0.246) 2.855 3.695 ( -1.144 -3.219 -1.405) 3.694 3.807 ( -1.888 1.905 -4.623) 5.345 4.204 ( -1.854 -2.241 2.042) 3.554 4.273 ( 0.354 -0.950 -1.324) 1.668 5.433 ( -0.337 1.171 7.715) 7.811 5.738 ( -0.125 0.055 -7.059) 7.060 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.089 4.799 4.686) 6.795 1.188 ( 1.530 -0.741 -0.788) 1.874 1.256 ( -5.603 5.817 8.053) 11.405 1.500 ( 0.001 1.659 -3.269) 3.666 1.549 ( -0.301 0.550 -0.322) 0.705 1.733 ( 0.193 0.163 -6.553) 6.558 1.837 ( -3.029 -1.817 3.124) 4.716 1.955 ( -3.941 0.478 -1.723) 4.328 2.116 ( -2.517 0.506 0.867) 2.710 2.240 ( 3.432 1.661 -1.446) 4.078 2.348 ( -0.342 -2.694 1.348) 3.032 2.465 ( 3.780 2.149 -3.988) 5.900 2.675 ( -0.472 -1.751 -0.902) 2.025 2.838 ( 1.652 -0.083 -8.553) 8.712 3.090 ( 4.682 2.684 3.830) 6.617 3.145 ( 5.144 -0.479 -0.030) 5.167 3.350 ( 0.879 0.828 9.378) 9.455 3.631 ( -1.162 -4.599 0.844) 4.818 3.705 ( -1.320 0.600 -2.501) 2.891 3.769 ( -2.737 -1.184 -4.459) 5.364 4.202 ( -2.425 -0.930 2.256) 3.440 4.276 ( 0.278 1.430 -0.992) 1.762 5.427 ( 0.078 -0.617 7.856) 7.881 5.743 ( 0.288 -0.517 -7.426) 7.450 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.384 1.747 9.505) 9.671 1.083 ( -5.638 6.910 11.130) 14.262 1.252 ( 0.627 -5.209 -2.948) 6.018 1.453 ( -1.151 3.719 -6.423) 7.510 1.533 ( -0.435 0.877 0.028) 0.979 1.734 ( 0.049 -0.059 -6.665) 6.665 1.824 ( -1.688 -0.269 3.105) 3.544 1.908 ( -2.601 0.583 -1.034) 2.859 2.091 ( -1.097 -0.277 0.342) 1.182 2.262 ( 3.361 0.824 -3.487) 4.913 2.356 ( -1.950 -0.299 -1.070) 2.244 2.467 ( 2.963 3.247 -3.982) 5.931 2.694 ( -0.317 -1.173 0.446) 1.294 2.855 ( 0.265 -0.974 -6.299) 6.380 3.035 ( 1.414 8.291 11.740) 14.442 3.225 ( 2.988 -3.884 3.141) 5.821 3.426 ( 5.638 -3.208 -0.605) 6.515 3.656 ( -2.367 -1.028 0.057) 2.582 3.704 ( -0.407 -3.119 -4.416) 5.421 3.768 ( -2.317 -2.497 -0.626) 3.464 4.174 ( -1.906 1.344 1.541) 2.796 4.230 ( 0.006 4.907 -0.449) 4.927 5.453 ( 0.255 -2.490 7.736) 8.131 5.758 ( 0.339 -0.880 -7.185) 7.246 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 6.730 12.576) 14.264 0.997 ( -0.000 -5.016 14.477) 15.321 1.347 ( -0.000 -5.799 -0.856) 5.862 1.375 ( 0.000 4.613 -9.018) 10.129 1.510 ( 0.000 1.651 -0.016) 1.651 1.735 ( 0.000 0.074 -6.878) 6.878 1.813 ( 0.000 0.069 2.237) 2.238 1.877 ( 0.000 1.276 -0.530) 1.382 2.095 ( -0.000 -0.798 -0.624) 1.013 2.280 ( 0.000 0.546 -7.725) 7.744 2.324 ( 0.000 2.063 0.240) 2.076 2.430 ( 0.000 3.674 -3.425) 5.022 2.704 ( -0.000 -0.604 2.021) 2.110 2.877 ( -0.000 -1.525 -5.035) 5.261 2.924 ( 0.000 6.169 12.319) 13.777 3.322 ( -0.000 -5.578 2.620) 6.163 3.487 ( -0.000 -0.256 -4.707) 4.714 3.704 ( -0.000 -4.215 5.303) 6.774 3.735 ( -0.000 -4.090 -6.103) 7.347 3.792 ( -0.000 -1.740 1.208) 2.119 4.107 ( 0.000 6.628 1.079) 6.715 4.140 ( 0.000 5.166 -1.713) 5.443 5.503 ( -0.000 -3.526 7.071) 7.901 5.773 ( -0.000 -0.616 -6.279) 6.309 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 7.371 0.000 5.453) 9.169 1.291 ( 2.848 0.000 10.044) 10.440 1.403 ( 1.749 0.000 0.328) 1.780 1.458 ( 3.444 0.000 4.857) 5.955 1.597 ( 1.264 0.000 -2.687) 2.969 1.745 ( 0.751 0.000 -6.594) 6.636 1.885 ( -7.080 -0.000 5.000) 8.667 2.074 ( -6.032 -0.000 -2.981) 6.728 2.123 ( 6.171 0.000 0.434) 6.186 2.139 ( 9.306 0.000 -0.191) 9.308 2.279 ( 2.328 0.000 -1.059) 2.557 2.371 ( 1.233 0.000 -7.332) 7.435 2.660 ( -3.557 -0.000 5.985) 6.962 2.739 ( 1.151 0.000 0.442) 1.233 3.063 ( 3.409 0.000 -3.359) 4.786 3.157 ( -3.908 -0.000 -3.227) 5.068 3.512 ( -4.907 -0.000 -0.292) 4.915 3.530 ( -0.297 -0.000 0.015) 0.298 3.611 ( -2.447 -0.000 6.179) 6.646 3.904 ( -0.203 -0.000 -3.458) 3.464 4.109 ( 1.151 0.000 2.408) 2.668 4.216 ( 0.616 0.000 -4.224) 4.269 5.516 ( -1.631 -0.000 6.537) 6.737 5.749 ( -0.736 -0.000 -4.865) 4.921 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 4.985 5.958 8.774) 11.719 1.324 ( 3.244 1.164 4.148) 5.393 1.399 ( 2.797 1.784 2.986) 4.463 1.520 ( 1.424 -2.180 2.857) 3.866 1.594 ( 0.551 1.572 -2.579) 3.071 1.750 ( 0.443 0.356 -5.836) 5.864 1.805 ( -7.887 -1.407 5.093) 9.493 2.002 ( -7.247 -1.622 -2.506) 7.837 2.172 ( 3.087 1.335 1.370) 3.631 2.229 ( 7.153 1.537 -0.579) 7.339 2.289 ( 1.154 1.074 -0.005) 1.576 2.421 ( 2.165 -2.824 -7.428) 8.236 2.625 ( -2.969 -0.258 5.175) 5.971 2.780 ( 4.454 -1.026 -2.457) 5.189 3.083 ( 3.489 2.336 -2.714) 5.000 3.132 ( 0.506 0.215 -2.362) 2.425 3.440 ( -1.421 2.174 2.655) 3.714 3.550 ( -1.400 -2.712 -2.626) 4.026 3.607 ( -2.667 -2.283 5.596) 6.606 3.882 ( -0.455 2.425 -3.871) 4.591 4.126 ( -1.344 -2.167 1.839) 3.144 4.219 ( -1.553 -1.574 -3.431) 4.082 5.486 ( -1.113 1.511 7.064) 7.309 5.741 ( -0.525 0.031 -5.416) 5.442 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.947 6.644 8.100) 11.195 1.302 ( 1.936 4.875 2.388) 5.764 1.408 ( 1.455 2.849 5.509) 6.370 1.545 ( -0.494 0.435 -0.496) 0.824 1.562 ( -0.343 1.329 -0.322) 1.410 1.749 ( -0.417 -0.399 -4.108) 4.148 1.754 ( -3.966 -1.782 1.494) 4.597 1.946 ( -6.413 -1.682 -3.765) 7.624 2.156 ( -0.701 2.220 3.774) 4.434 2.279 ( 3.538 0.058 0.224) 3.546 2.290 ( 1.421 0.682 0.424) 1.632 2.480 ( 2.019 -1.375 -6.937) 7.354 2.610 ( -1.469 -1.521 3.235) 3.865 2.848 ( 3.875 -0.080 -7.607) 8.537 3.105 ( 4.074 0.285 -1.514) 4.355 3.157 ( 5.371 1.126 -1.868) 5.797 3.419 ( 0.890 0.640 6.775) 6.863 3.553 ( -3.338 -0.446 2.769) 4.360 3.617 ( -2.576 -3.656 -1.292) 4.655 3.827 ( -1.048 3.168 -3.689) 4.975 4.138 ( -2.690 -2.636 1.794) 4.171 4.238 ( -1.109 -3.066 -2.811) 4.305 5.451 ( -0.492 1.674 7.538) 7.737 5.737 ( -0.188 -0.014 -6.337) 6.339 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 2.201 6.015 4.818) 8.015 1.243 ( 1.871 5.316 3.209) 6.485 1.307 ( -3.367 7.184 7.286) 10.772 1.527 ( 0.732 1.107 -2.190) 2.561 1.553 ( -0.681 0.491 -0.275) 0.883 1.743 ( 0.356 0.703 -6.373) 6.421 1.767 ( -1.698 -3.355 2.274) 4.394 1.907 ( -3.447 -1.167 -3.718) 5.202 2.109 ( -1.257 1.760 4.701) 5.175 2.293 ( 1.615 1.211 -2.438) 3.165 2.317 ( 0.510 -1.496 2.792) 3.209 2.515 ( 1.860 -0.192 -6.533) 6.795 2.630 ( -0.678 -2.510 1.902) 3.222 2.865 ( 1.030 1.203 -9.395) 9.527 3.145 ( 2.577 0.116 -0.424) 2.614 3.236 ( 7.478 0.323 -1.009) 7.552 3.404 ( 1.737 3.503 10.618) 11.315 3.522 ( -5.206 -3.617 2.082) 6.672 3.650 ( -1.671 -4.073 -1.802) 4.757 3.768 ( -0.907 2.876 -4.723) 5.604 4.148 ( -1.940 -2.436 2.902) 4.257 4.274 ( -0.078 -1.945 -2.540) 3.200 5.428 ( -0.103 0.738 7.815) 7.850 5.738 ( 0.059 -0.321 -7.155) 7.162 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.000 6.519 4.723) 8.050 1.162 ( 0.000 7.331 11.485) 13.626 1.214 ( 0.000 0.160 -0.992) 1.005 1.502 ( 0.000 3.001 -4.725) 5.598 1.539 ( 0.000 0.432 -0.081) 0.440 1.737 ( 0.000 0.364 -6.634) 6.644 1.799 ( -0.000 -1.884 2.724) 3.312 1.897 ( -0.000 -0.060 -2.015) 2.016 2.083 ( 0.000 0.459 2.724) 2.762 2.292 ( 0.000 0.454 -3.857) 3.884 2.335 ( -0.000 -0.809 2.210) 2.353 2.521 ( 0.000 1.300 -6.068) 6.206 2.663 ( -0.000 -2.274 1.243) 2.592 2.854 ( 0.000 0.582 -7.920) 7.942 3.156 ( 0.000 2.780 4.618) 5.390 3.222 ( 0.000 3.833 7.652) 8.558 3.431 ( -0.000 -2.545 -3.218) 4.103 3.549 ( -0.000 -5.530 6.250) 8.346 3.704 ( -0.000 -3.879 -0.902) 3.983 3.720 ( 0.000 2.425 -7.074) 7.478 4.164 ( -0.000 -0.988 3.125) 3.278 4.280 ( 0.000 1.387 -1.695) 2.191 5.428 ( -0.000 -0.883 7.923) 7.972 5.747 ( -0.000 -0.738 -7.510) 7.546 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 5.053 0.000 4.844) 7.000 1.367 ( 3.455 0.000 7.473) 8.233 1.443 ( 1.512 0.000 5.827) 6.020 1.513 ( 1.155 0.000 2.265) 2.543 1.604 ( -1.095 -0.000 -1.409) 1.785 1.698 ( -6.764 -0.000 5.223) 8.546 1.763 ( 0.718 0.000 -5.866) 5.909 1.901 ( -6.701 -0.000 -2.293) 7.083 2.203 ( -0.057 -0.000 2.580) 2.581 2.304 ( 3.016 0.000 -2.450) 3.886 2.315 ( 1.018 0.000 0.344) 1.075 2.420 ( 2.137 0.000 -7.421) 7.722 2.597 ( -1.671 -0.000 6.612) 6.820 2.834 ( 5.410 0.000 -4.800) 7.233 3.124 ( 1.157 0.000 -2.383) 2.648 3.183 ( 6.827 0.000 -3.271) 7.571 3.425 ( -2.721 -0.000 -0.396) 2.749 3.514 ( -1.310 -0.000 -4.111) 4.315 3.569 ( -0.897 -0.000 10.724) 10.762 3.906 ( 0.254 0.000 -5.073) 5.080 4.080 ( -2.753 -0.000 1.767) 3.271 4.171 ( -3.584 -0.000 -3.914) 5.307 5.486 ( -0.845 -0.000 7.105) 7.156 5.736 ( -0.349 -0.000 -5.137) 5.149 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 2.582 6.577 8.894) 11.359 1.394 ( 2.852 3.144 5.903) 7.271 1.462 ( 1.578 0.922 6.466) 6.719 1.535 ( -0.110 -1.107 0.804) 1.373 1.561 ( -3.248 0.983 -0.126) 3.396 1.664 ( -2.062 -2.361 1.859) 3.644 1.768 ( 0.777 0.518 -5.732) 5.808 1.846 ( -4.627 -1.732 -3.483) 6.045 2.178 ( -1.092 1.820 4.345) 4.835 2.311 ( 1.030 1.304 1.114) 2.001 2.323 ( 1.157 0.506 -2.945) 3.205 2.463 ( 0.815 -2.561 -7.919) 8.363 2.584 ( -0.692 -0.363 6.511) 6.557 2.887 ( 2.460 0.008 -7.850) 8.226 3.148 ( 2.817 0.059 -1.659) 3.270 3.255 ( 6.816 1.278 -3.428) 7.736 3.399 ( -2.687 -0.940 0.923) 2.992 3.519 ( -1.142 -2.390 -2.866) 3.903 3.557 ( -1.270 0.608 9.714) 9.816 3.874 ( -0.211 3.623 -4.215) 5.562 4.069 ( -2.237 -2.136 0.936) 3.232 4.162 ( -2.032 -3.791 -3.666) 5.652 5.469 ( -0.362 1.199 7.364) 7.469 5.734 ( -0.139 -0.080 -5.565) 5.568 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 6.887 7.760) 10.375 1.351 ( 0.000 4.957 9.642) 10.842 1.393 ( 0.000 7.220 1.958) 7.480 1.543 ( -0.000 -0.465 0.218) 0.513 1.547 ( 0.000 0.018 -0.864) 0.864 1.701 ( -0.000 -3.645 1.639) 3.997 1.761 ( 0.000 1.044 -6.183) 6.271 1.851 ( -0.000 -2.587 -4.161) 4.899 2.136 ( 0.000 2.527 5.689) 6.225 2.309 ( -0.000 -0.143 2.602) 2.606 2.319 ( 0.000 0.985 -3.049) 3.204 2.505 ( -0.000 -2.104 -7.995) 8.268 2.595 ( -0.000 -1.537 4.772) 5.013 2.890 ( 0.000 1.062 -9.465) 9.524 3.166 ( 0.000 0.291 -1.379) 1.409 3.298 ( 0.000 0.517 -5.274) 5.300 3.402 ( -0.000 -3.327 4.619) 5.693 3.502 ( 0.000 4.301 10.356) 11.214 3.571 ( -0.000 -4.393 -2.875) 5.250 3.814 ( 0.000 3.651 -3.531) 5.080 4.093 ( -0.000 -2.848 1.898) 3.423 4.221 ( -0.000 -4.460 -3.499) 5.668 5.445 ( 0.000 1.462 7.631) 7.770 5.735 ( -0.000 -0.166 -6.400) 6.402 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 0.000 6.347) 6.347 1.447 ( 0.000 0.000 11.366) 11.366 1.450 ( -0.000 -0.000 9.064) 9.064 1.522 ( 0.000 0.000 0.751) 0.751 1.538 ( -0.000 -0.000 -1.910) 1.910 1.637 ( 0.000 0.000 0.161) 0.161 1.781 ( -0.000 -0.000 -5.206) 5.206 1.800 ( 0.000 0.000 -3.797) 3.797 2.185 ( 0.000 0.000 4.209) 4.209 2.332 ( 0.000 0.000 0.138) 0.138 2.333 ( 0.000 0.000 -2.944) 2.944 2.442 ( 0.000 0.000 -8.036) 8.036 2.577 ( 0.000 0.000 7.688) 7.688 2.902 ( 0.000 0.000 -8.008) 8.008 3.168 ( -0.000 -0.000 -1.520) 1.520 3.323 ( 0.000 0.000 -5.954) 5.954 3.361 ( 0.000 0.000 1.902) 1.902 3.485 ( 0.000 0.000 -3.767) 3.767 3.562 ( -0.000 -0.000 11.511) 11.511 3.910 ( 0.000 0.000 -5.668) 5.668 4.035 ( -0.000 -0.000 1.220) 1.220 4.110 ( 0.000 0.000 -3.850) 3.850 5.476 ( 0.000 0.000 7.293) 7.293 5.732 ( 0.000 0.000 -5.232) 5.232 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 0.000 0.000 -11.845) 11.845 1.065 ( 0.000 0.000 11.845) 11.845 1.456 ( 0.000 0.000 -4.175) 4.175 1.456 ( 0.000 0.000 4.175) 4.175 1.514 ( 0.000 0.000 -12.647) 12.647 1.514 ( 0.000 0.000 12.647) 12.647 1.830 ( 0.000 0.000 -0.500) 0.500 1.830 ( 0.000 0.000 0.500) 0.500 2.134 ( 0.000 0.000 -4.058) 4.058 2.134 ( 0.000 0.000 4.058) 4.058 2.300 ( 0.000 0.000 -2.904) 2.904 2.300 ( 0.000 0.000 2.904) 2.904 2.804 ( 0.000 0.000 -5.062) 5.062 2.804 ( 0.000 0.000 5.062) 5.062 3.094 ( 0.000 0.000 -14.778) 14.778 3.094 ( 0.000 0.000 14.778) 14.778 3.801 ( 0.000 0.000 -11.464) 11.464 3.801 ( 0.000 0.000 11.464) 11.464 3.830 ( 0.000 0.000 -0.735) 0.735 3.830 ( 0.000 0.000 0.735) 0.735 3.902 ( 0.000 0.000 -1.443) 1.443 3.902 ( 0.000 0.000 1.443) 1.443 5.682 ( 0.000 0.000 -5.073) 5.073 5.682 ( 0.000 0.000 5.073) 5.073 ======================= Grid point 270 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 4.132 -3.226 -10.817) 12.020 1.121 ( 4.132 -3.226 10.817) 12.020 1.373 ( 1.410 8.083 -8.447) 11.776 1.373 ( 1.410 8.083 8.447) 11.776 1.565 ( 0.489 -2.810 -8.213) 8.694 1.565 ( 0.489 -2.810 8.213) 8.694 1.854 ( 2.756 -0.860 -1.228) 3.137 1.854 ( 2.756 -0.860 1.228) 3.137 2.133 ( -0.334 -0.241 -4.140) 4.160 2.133 ( -0.334 -0.241 4.140) 4.160 2.310 ( -1.366 -2.207 -2.690) 3.738 2.310 ( -1.366 -2.207 2.690) 3.738 2.796 ( -0.176 0.897 -4.602) 4.692 2.796 ( -0.176 0.897 4.602) 4.692 3.111 ( -1.113 -2.755 -13.621) 13.942 3.111 ( -1.113 -2.755 13.621) 13.942 3.657 ( -5.390 6.762 -6.213) 10.648 3.657 ( -5.390 6.762 6.213) 10.648 3.825 ( 0.454 1.360 -2.358) 2.760 3.825 ( 0.454 1.360 2.358) 2.760 4.033 ( 4.316 -6.588 -1.457) 8.010 4.033 ( 4.316 -6.588 1.457) 8.010 5.667 ( -0.555 1.397 -5.678) 5.874 5.667 ( -0.555 1.397 5.678) 5.874 ======================= Grid point 272 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 1.070 1.671 -8.269) 8.504 1.196 ( 1.070 1.671 8.269) 8.504 1.311 ( 5.722 2.068 -9.091) 10.939 1.311 ( 5.722 2.068 9.091) 10.939 1.596 ( 0.417 -0.718 -6.435) 6.489 1.596 ( 0.417 -0.718 6.435) 6.489 1.913 ( 4.755 -0.430 -2.199) 5.257 1.913 ( 4.755 -0.430 2.199) 5.257 2.135 ( -0.926 -0.948 -3.587) 3.824 2.135 ( -0.926 -0.948 3.587) 3.824 2.330 ( -1.566 -2.709 -1.672) 3.548 2.330 ( -1.566 -2.709 1.672) 3.548 2.768 ( -1.185 1.918 -4.172) 4.742 2.768 ( -1.185 1.918 4.172) 4.742 3.130 ( -3.587 -2.403 -8.875) 9.869 3.130 ( -3.587 -2.403 8.875) 9.869 3.527 ( -1.843 3.211 -6.062) 7.103 3.527 ( -1.843 3.211 6.062) 7.103 3.800 ( -0.059 2.251 -2.975) 3.731 3.800 ( -0.059 2.251 2.975) 3.731 4.164 ( 2.741 -4.666 -0.870) 5.481 4.164 ( 2.741 -4.666 0.870) 5.481 5.632 ( -0.747 1.925 -6.815) 7.121 5.632 ( -0.747 1.925 6.815) 7.121 ======================= Grid point 274 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.333 4.002 -6.530) 7.666 1.138 ( 0.333 4.002 6.530) 7.666 1.393 ( 4.017 -1.991 -6.398) 7.813 1.393 ( 4.017 -1.991 6.398) 7.813 1.604 ( 0.254 -0.010 -5.545) 5.551 1.604 ( 0.254 -0.010 5.545) 5.551 1.965 ( 3.923 0.922 -2.994) 5.021 1.965 ( 3.923 0.922 2.994) 5.021 2.143 ( -1.005 -1.704 -2.388) 3.101 2.143 ( -1.005 -1.704 2.388) 3.101 2.356 ( -0.294 -2.205 -1.701) 2.800 2.356 ( -0.294 -2.205 1.701) 2.800 2.712 ( -2.288 2.206 -3.807) 4.959 2.712 ( -2.288 2.206 3.807) 4.959 3.088 ( -4.056 0.767 -2.700) 4.932 3.088 ( -4.056 0.767 2.700) 4.932 3.528 ( 1.714 -2.153 -8.452) 8.889 3.528 ( 1.714 -2.153 8.452) 8.889 3.755 ( -0.819 2.778 -3.717) 4.712 3.755 ( -0.819 2.778 3.717) 4.712 4.239 ( 1.133 -2.230 -0.535) 2.558 4.239 ( 1.133 -2.230 0.535) 2.558 5.598 ( -0.494 1.316 -7.639) 7.768 5.598 ( -0.494 1.316 7.639) 7.768 ======================= Grid point 276 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 0.000 -5.147) 5.147 1.108 ( 0.000 -0.000 5.147) 5.147 1.435 ( 0.000 0.000 -4.641) 4.641 1.435 ( 0.000 -0.000 4.641) 4.641 1.605 ( 0.000 -0.000 -5.171) 5.171 1.605 ( 0.000 0.000 5.171) 5.171 1.979 ( -0.000 -0.000 -3.345) 3.345 1.979 ( 0.000 0.000 3.345) 3.345 2.153 ( 0.000 0.000 -1.979) 1.979 2.153 ( -0.000 -0.000 1.979) 1.979 2.377 ( -0.000 0.000 -1.346) 1.346 2.377 ( 0.000 -0.000 1.346) 1.346 2.674 ( 0.000 -0.000 -2.413) 2.413 2.674 ( 0.000 0.000 2.413) 2.413 3.052 ( -0.000 -0.000 -1.477) 1.477 3.052 ( 0.000 -0.000 1.477) 1.477 3.572 ( 0.000 -0.000 -7.853) 7.853 3.572 ( 0.000 -0.000 7.853) 7.853 3.718 ( 0.000 0.000 -0.963) 0.963 3.718 ( 0.000 0.000 0.963) 0.963 4.262 ( 0.000 0.000 -0.646) 0.646 4.262 ( 0.000 -0.000 0.646) 0.646 5.584 ( 0.000 -0.000 -7.911) 7.911 5.584 ( 0.000 -0.000 7.911) 7.911 ======================= Grid point 288 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 6.228 0.000 -8.684) 10.686 1.165 ( 6.228 0.000 8.684) 10.686 1.482 ( 1.972 0.000 -3.969) 4.432 1.482 ( 1.972 0.000 3.969) 4.432 1.533 ( 1.643 0.000 -12.079) 12.190 1.533 ( 1.643 0.000 12.079) 12.190 1.901 ( 5.963 0.000 -0.025) 5.963 1.901 ( 5.963 0.000 0.025) 5.963 2.120 ( -1.632 -0.000 -3.681) 4.027 2.120 ( -1.632 -0.000 3.681) 4.027 2.274 ( -1.267 -0.000 -3.008) 3.264 2.274 ( -1.267 -0.000 3.008) 3.264 2.796 ( -1.100 -0.000 -2.989) 3.185 2.796 ( -1.100 -0.000 2.989) 3.185 3.078 ( -1.031 -0.000 -11.558) 11.604 3.078 ( -1.031 -0.000 11.558) 11.604 3.629 ( -7.230 -0.000 -3.363) 7.974 3.629 ( -7.230 -0.000 3.363) 7.974 3.822 ( -1.241 -0.000 -7.168) 7.275 3.822 ( -1.241 -0.000 7.168) 7.275 4.060 ( 6.662 0.000 -2.241) 7.029 4.060 ( 6.662 0.000 2.241) 7.029 5.668 ( -1.023 -0.000 -5.334) 5.431 5.668 ( -1.023 -0.000 5.334) 5.431 ======================= Grid point 290 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 4.152 0.120 -5.927) 7.238 1.237 ( 4.152 0.120 5.927) 7.238 1.443 ( 3.851 5.618 -7.780) 10.340 1.443 ( 3.851 5.618 7.780) 10.340 1.587 ( 1.213 -1.757 -7.390) 7.692 1.587 ( 1.213 -1.757 7.390) 7.692 1.981 ( 6.111 0.079 -1.959) 6.418 1.981 ( 6.111 0.079 1.959) 6.418 2.101 ( -1.810 -0.710 -2.818) 3.424 2.101 ( -1.810 -0.710 2.818) 3.424 2.282 ( 0.065 -1.831 -2.668) 3.236 2.282 ( 0.065 -1.831 2.668) 3.236 2.769 ( -2.347 0.905 -2.216) 3.352 2.769 ( -2.347 0.905 2.216) 3.352 3.075 ( -1.162 -0.945 -7.887) 8.028 3.075 ( -1.162 -0.945 7.887) 8.028 3.536 ( -3.719 1.872 -2.540) 4.877 3.536 ( -3.719 1.872 2.540) 4.877 3.805 ( -1.626 0.330 -6.174) 6.393 3.805 ( -1.626 0.330 6.174) 6.393 4.146 ( 3.378 -2.597 -2.141) 4.769 4.146 ( 3.378 -2.597 2.141) 4.769 5.645 ( -1.092 1.177 -6.013) 6.223 5.645 ( -1.092 1.177 6.013) 6.223 ======================= Grid point 292 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 2.067 5.131 -4.957) 7.428 1.230 ( 2.067 5.131 4.957) 7.428 1.443 ( 4.309 1.499 -6.634) 8.052 1.443 ( 4.309 1.499 6.634) 8.052 1.609 ( 0.556 -0.050 -5.774) 5.801 1.609 ( 0.556 -0.050 5.774) 5.801 1.995 ( -2.941 0.448 -4.397) 5.309 1.995 ( -2.941 0.448 4.397) 5.309 2.129 ( 4.144 -0.707 -1.797) 4.572 2.129 ( 4.144 -0.707 1.797) 4.572 2.325 ( 1.397 -2.437 -3.967) 4.860 2.325 ( 1.397 -2.437 3.967) 4.860 2.715 ( -2.357 1.868 -3.248) 4.426 2.715 ( -2.357 1.868 3.248) 4.426 3.069 ( -0.604 0.364 -3.690) 3.756 3.069 ( -0.604 0.364 3.690) 3.756 3.514 ( 0.288 -1.697 -5.319) 5.590 3.514 ( 0.288 -1.697 5.319) 5.590 3.767 ( -2.222 1.672 -5.321) 6.004 3.767 ( -2.222 1.672 5.321) 6.004 4.210 ( 0.448 -2.786 -1.729) 3.310 4.210 ( 0.448 -2.786 1.729) 3.310 5.613 ( -0.740 1.450 -6.995) 7.182 5.613 ( -0.740 1.450 6.995) 7.182 ======================= Grid point 294 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 2.032 5.493 -4.567) 7.427 1.167 ( 2.032 5.493 4.567) 7.427 1.458 ( 1.249 1.775 -4.505) 5.000 1.458 ( 1.249 1.775 4.505) 5.000 1.609 ( 0.133 0.372 -5.246) 5.261 1.609 ( 0.133 0.372 5.246) 5.261 1.939 ( -5.295 -0.561 -4.584) 7.026 1.939 ( -5.295 -0.561 4.584) 7.026 2.178 ( 2.910 0.535 -2.438) 3.833 2.178 ( 2.910 0.535 2.438) 3.833 2.373 ( 1.053 -1.286 -3.850) 4.193 2.373 ( 1.053 -1.286 3.850) 4.193 2.681 ( 0.548 0.540 -3.802) 3.879 2.681 ( 0.548 0.540 3.802) 3.879 3.070 ( 2.545 0.200 -1.458) 2.939 3.070 ( 2.545 0.200 1.458) 2.939 3.565 ( 1.057 -2.257 -6.150) 6.636 3.565 ( 1.057 -2.257 6.150) 6.636 3.707 ( -2.848 1.498 -3.877) 5.039 3.707 ( -2.848 1.498 3.877) 5.039 4.243 ( -0.891 -1.902 -1.751) 2.734 4.243 ( -0.891 -1.902 1.751) 2.734 5.589 ( -0.226 0.738 -7.719) 7.757 5.589 ( -0.226 0.738 7.719) 7.757 ======================= Grid point 296 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.373 2.039 -5.214) 5.764 1.127 ( 1.373 2.039 5.214) 5.764 1.406 ( -2.166 4.188 -6.341) 7.902 1.406 ( -2.166 4.188 6.341) 7.902 1.604 ( -0.055 0.271 -5.531) 5.538 1.604 ( -0.055 0.271 5.531) 5.538 1.899 ( -3.961 -1.376 -3.220) 5.287 1.899 ( -3.961 -1.376 3.220) 5.287 2.180 ( 0.677 1.736 -4.237) 4.628 2.180 ( 0.677 1.736 4.237) 4.628 2.387 ( 0.928 0.590 -3.179) 3.364 2.387 ( 0.928 0.590 3.179) 3.364 2.707 ( 1.594 -1.434 -4.254) 4.764 2.707 ( 1.594 -1.434 4.254) 4.764 3.135 ( 6.103 -1.504 -1.617) 6.490 3.135 ( 6.103 -1.504 1.617) 6.490 3.552 ( -1.212 3.504 -9.345) 10.053 3.552 ( -1.212 3.504 9.345) 10.053 3.696 ( -1.964 -3.801 -2.800) 5.113 3.696 ( -1.964 -3.801 2.800) 5.113 4.246 ( -1.042 0.114 -1.951) 2.215 4.246 ( -1.042 0.114 1.951) 2.215 5.587 ( 0.178 -0.557 -7.993) 8.015 5.587 ( 0.178 -0.557 7.993) 8.015 ======================= Grid point 298 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.732 -3.095 -7.581) 8.222 1.146 ( 0.732 -3.095 7.581) 8.222 1.292 ( -3.292 5.771 -9.430) 11.536 1.292 ( -3.292 5.771 9.430) 11.536 1.600 ( -0.065 0.248 -6.001) 6.006 1.600 ( -0.065 0.248 6.001) 6.006 1.876 ( -2.119 -0.163 -2.120) 3.002 1.876 ( -2.119 -0.163 2.120) 3.002 2.156 ( 0.005 1.448 -5.562) 5.748 2.156 ( 0.005 1.448 5.562) 5.748 2.382 ( 1.071 1.704 -3.435) 3.981 2.382 ( 1.071 1.704 3.435) 3.981 2.747 ( 0.553 -1.947 -4.358) 4.805 2.747 ( 0.553 -1.947 4.358) 4.805 3.216 ( 4.427 1.422 -5.755) 7.399 3.216 ( 4.427 1.422 5.755) 7.399 3.502 ( -0.159 -0.493 -9.118) 9.133 3.502 ( -0.159 -0.493 9.118) 9.133 3.738 ( -1.671 -4.103 -2.670) 5.172 3.738 ( -1.671 -4.103 2.670) 5.172 4.209 ( -0.894 3.375 -1.624) 3.851 4.209 ( -0.894 3.375 1.624) 3.851 5.609 ( 0.288 -1.762 -7.677) 7.881 5.609 ( 0.288 -1.762 7.677) 7.881 ======================= Grid point 300 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 6.063 -11.128) 12.673 1.172 ( 0.000 6.063 11.128) 12.673 1.239 ( -0.000 -7.607 -9.085) 11.849 1.239 ( -0.000 -7.607 9.085) 11.849 1.591 ( 0.000 1.030 -6.709) 6.788 1.591 ( 0.000 1.030 6.709) 6.788 1.855 ( 0.000 1.055 -1.755) 2.048 1.855 ( 0.000 1.055 1.755) 2.048 2.141 ( 0.000 0.623 -5.203) 5.240 2.141 ( 0.000 0.623 5.203) 5.240 2.357 ( 0.000 2.527 -3.015) 3.934 2.357 ( 0.000 2.527 3.015) 3.934 2.777 ( -0.000 -1.612 -4.679) 4.949 2.777 ( -0.000 -1.612 4.679) 4.949 3.181 ( 0.000 4.857 -12.299) 13.224 3.181 ( 0.000 4.857 12.299) 13.224 3.574 ( -0.000 -6.968 -8.800) 11.224 3.574 ( -0.000 -6.968 8.800) 11.224 3.782 ( -0.000 -3.059 -2.278) 3.813 3.782 ( -0.000 -3.059 2.278) 3.813 4.123 ( 0.000 6.712 -0.738) 6.753 4.123 ( 0.000 6.712 0.738) 6.753 5.642 ( -0.000 -2.136 -6.754) 7.084 5.642 ( -0.000 -2.136 6.754) 7.084 ======================= Grid point 306 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 4.591 0.000 -3.505) 5.776 1.294 ( 4.591 0.000 3.505) 5.776 1.528 ( 1.616 0.000 -0.987) 1.894 1.528 ( 1.616 0.000 0.987) 1.894 1.585 ( 2.195 0.000 -7.973) 8.270 1.585 ( 2.195 0.000 7.973) 8.270 1.986 ( -4.820 -0.000 -5.031) 6.968 1.986 ( -4.820 -0.000 5.031) 6.968 2.136 ( 7.235 0.000 -0.527) 7.254 2.136 ( 7.235 0.000 0.527) 7.254 2.280 ( 1.858 0.000 -1.783) 2.575 2.280 ( 1.858 0.000 1.783) 2.575 2.745 ( -2.407 -0.000 -1.174) 2.678 2.745 ( -2.407 -0.000 1.174) 2.678 3.066 ( 0.466 0.000 -4.091) 4.117 3.066 ( 0.466 0.000 4.091) 4.117 3.500 ( -3.638 -0.000 -0.065) 3.639 3.500 ( -3.638 -0.000 0.065) 3.639 3.790 ( -1.167 -0.000 -7.918) 8.004 3.790 ( -1.167 -0.000 7.918) 8.004 4.154 ( 0.898 0.000 -2.266) 2.437 4.154 ( 0.898 0.000 2.266) 2.437 5.641 ( -1.096 -0.000 -5.870) 5.972 5.641 ( -1.096 -0.000 5.870) 5.972 ======================= Grid point 308 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 4.007 2.801 -2.233) 5.375 1.329 ( 4.007 2.801 2.233) 5.375 1.519 ( 2.147 2.580 -5.009) 6.029 1.519 ( 2.147 2.580 5.009) 6.029 1.615 ( 1.016 -0.353 -6.402) 6.492 1.615 ( 1.016 -0.353 6.402) 6.492 1.918 ( -7.276 -0.931 -5.470) 9.150 1.918 ( -7.276 -0.931 5.470) 9.150 2.203 ( 4.921 1.152 -1.771) 5.355 2.203 ( 4.921 1.152 1.771) 5.355 2.319 ( 2.354 -1.344 -3.064) 4.091 2.319 ( 2.354 -1.344 3.064) 4.091 2.717 ( -0.789 1.017 -4.007) 4.209 2.717 ( -0.789 1.017 4.007) 4.209 3.082 ( 2.082 0.089 -2.155) 2.998 3.082 ( 2.082 0.089 2.155) 2.998 3.478 ( -1.563 -1.775 -2.555) 3.482 3.478 ( -1.563 -1.775 2.555) 3.482 3.768 ( -1.185 1.328 -7.492) 7.701 3.768 ( -1.185 1.328 7.492) 7.701 4.165 ( -1.665 -2.128 -2.152) 3.454 4.165 ( -1.665 -2.128 2.152) 3.454 5.622 ( -0.764 0.891 -6.427) 6.533 5.622 ( -0.764 0.891 6.427) 6.533 ======================= Grid point 310 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 3.620 6.623 -3.081) 8.153 1.300 ( 3.620 6.623 3.081) 8.153 1.505 ( 0.814 2.277 -3.430) 4.197 1.505 ( 0.814 2.277 3.430) 4.197 1.620 ( 0.378 0.585 -5.782) 5.823 1.620 ( 0.378 0.585 5.782) 5.823 1.849 ( -6.473 -1.535 -5.399) 8.568 1.849 ( -6.473 -1.535 5.399) 8.568 2.225 ( 2.058 1.292 -3.194) 4.013 2.225 ( 2.058 1.292 3.194) 4.013 2.364 ( 1.121 -1.597 -4.680) 5.071 2.364 ( 1.121 -1.597 4.680) 5.071 2.702 ( 0.913 0.948 -6.195) 6.333 2.702 ( 0.913 0.948 6.195) 6.333 3.114 ( 4.140 0.254 -1.921) 4.571 3.114 ( 4.140 0.254 1.921) 4.571 3.515 ( -0.607 -4.224 -3.925) 5.798 3.515 ( -0.607 -4.224 3.925) 5.798 3.716 ( -1.620 3.218 -7.058) 7.925 3.716 ( -1.620 3.218 7.058) 7.925 4.183 ( -2.137 -3.365 -2.592) 4.755 4.183 ( -2.137 -3.365 2.592) 4.755 5.600 ( -0.323 1.021 -7.226) 7.305 5.600 ( -0.323 1.021 7.226) 7.305 ======================= Grid point 312 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 2.148 7.231 -4.045) 8.559 1.225 ( 2.148 7.231 4.045) 8.559 1.453 ( -1.145 4.072 -5.773) 7.157 1.453 ( -1.145 4.072 5.773) 7.157 1.611 ( 0.092 0.692 -5.941) 5.982 1.611 ( 0.092 0.692 5.941) 5.982 1.827 ( -2.763 -2.694 -3.695) 5.343 1.827 ( -2.763 -2.694 3.695) 5.343 2.214 ( 0.331 1.907 -5.070) 5.427 2.214 ( 0.331 1.907 5.070) 5.427 2.394 ( 0.600 -0.921 -5.000) 5.120 2.394 ( 0.600 -0.921 5.000) 5.120 2.708 ( 0.744 -0.255 -5.937) 5.989 2.708 ( 0.744 -0.255 5.937) 5.989 3.178 ( 4.488 -1.464 -3.288) 5.753 3.178 ( 4.488 -1.464 3.288) 5.753 3.575 ( -0.084 -3.506 -1.911) 3.994 3.575 ( -0.084 -3.506 1.911) 3.994 3.635 ( -2.436 3.560 -6.464) 7.771 3.635 ( -2.436 3.560 6.464) 7.771 4.213 ( -0.999 -2.731 -3.345) 4.433 4.213 ( -0.999 -2.731 3.345) 4.433 5.587 ( -0.022 0.350 -7.871) 7.878 5.587 ( -0.022 0.350 7.871) 7.878 ======================= Grid point 314 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 0.000 3.181 -5.135) 6.040 1.152 ( 0.000 3.181 5.135) 6.040 1.367 ( 0.000 5.806 -8.720) 10.476 1.367 ( 0.000 5.806 8.720) 10.476 1.604 ( 0.000 0.359 -5.943) 5.954 1.604 ( 0.000 0.359 5.943) 5.954 1.849 ( -0.000 -1.830 -2.440) 3.050 1.849 ( -0.000 -1.830 2.440) 3.050 2.183 ( 0.000 2.059 -6.193) 6.526 2.183 ( 0.000 2.059 6.193) 6.526 2.403 ( 0.000 0.254 -4.879) 4.885 2.403 ( 0.000 0.254 4.879) 4.885 2.725 ( -0.000 -1.349 -4.868) 5.052 2.725 ( -0.000 -1.349 4.868) 5.052 3.241 ( -0.000 -2.090 -4.648) 5.096 3.241 ( -0.000 -2.090 4.648) 5.096 3.535 ( 0.000 4.822 -10.519) 11.572 3.535 ( 0.000 4.822 10.519) 11.572 3.654 ( -0.000 -5.051 -4.017) 6.453 3.654 ( -0.000 -5.051 4.017) 6.453 4.231 ( 0.000 0.026 -3.144) 3.144 4.231 ( 0.000 0.026 3.144) 3.144 5.590 ( -0.000 -0.795 -8.077) 8.116 5.590 ( -0.000 -0.795 8.077) 8.116 ======================= Grid point 324 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 4.875 0.000 -0.767) 4.935 1.405 ( 4.875 0.000 0.767) 4.935 1.555 ( 0.354 0.000 -0.927) 0.992 1.555 ( 0.354 0.000 0.927) 0.992 1.626 ( 1.293 0.000 -7.221) 7.336 1.626 ( 1.292 0.000 7.221) 7.336 1.820 ( -7.400 -0.000 -5.741) 9.366 1.820 ( -7.400 -0.000 5.741) 9.366 2.252 ( 1.838 0.000 -2.509) 3.110 2.252 ( 1.838 0.000 2.509) 3.110 2.333 ( 1.350 0.000 -1.832) 2.276 2.333 ( 1.350 0.000 1.832) 2.276 2.727 ( 0.687 0.000 -6.014) 6.053 2.727 ( 0.687 0.000 6.014) 6.053 3.122 ( 4.285 0.000 -2.087) 4.766 3.122 ( 4.285 0.000 2.087) 4.766 3.440 ( -1.736 -0.000 -2.297) 2.879 3.440 ( -1.736 -0.000 2.297) 2.879 3.772 ( -0.369 -0.000 -8.521) 8.529 3.772 ( -0.369 -0.000 8.521) 8.529 4.114 ( -3.341 -0.000 -1.928) 3.857 4.114 ( -3.341 -0.000 1.928) 3.857 5.621 ( -0.551 -0.000 -6.298) 6.322 5.621 ( -0.551 -0.000 6.298) 6.322 ======================= Grid point 326 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 4.285 4.070 -1.761) 6.166 1.434 ( 4.285 4.070 1.761) 6.166 1.537 ( -0.875 1.650 -1.487) 2.387 1.537 ( -0.875 1.650 1.487) 2.387 1.636 ( 0.751 0.573 -7.173) 7.235 1.636 ( 0.751 0.573 7.173) 7.235 1.752 ( -5.062 -1.560 -5.609) 7.715 1.752 ( -5.062 -1.560 5.609) 7.715 2.257 ( 0.492 0.822 -3.554) 3.681 2.257 ( 0.492 0.822 3.554) 3.681 2.352 ( 0.487 -1.130 -3.356) 3.574 2.352 ( 0.487 -1.130 3.356) 3.574 2.727 ( 0.553 0.915 -7.736) 7.809 2.727 ( 0.553 0.915 7.736) 7.809 3.171 ( 3.920 0.473 -3.637) 5.368 3.171 ( 3.920 0.473 3.637) 5.368 3.445 ( -1.208 -2.877 -3.388) 4.606 3.445 ( -1.208 -2.877 3.388) 4.606 3.751 ( -0.308 2.293 -8.171) 8.492 3.751 ( -0.308 2.293 8.171) 8.492 4.101 ( -2.344 -3.106 -2.319) 4.530 4.101 ( -2.344 -3.106 2.319) 4.530 5.610 ( -0.233 0.705 -6.688) 6.729 5.610 ( -0.233 0.705 6.688) 6.729 ======================= Grid point 328 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 8.046 -4.404) 9.172 1.365 ( 0.000 8.046 4.404) 9.172 1.497 ( 0.000 2.576 -4.621) 5.290 1.497 ( 0.000 2.576 4.621) 5.290 1.626 ( 0.000 1.034 -6.808) 6.886 1.626 ( 0.000 1.034 6.808) 6.886 1.761 ( -0.000 -3.193 -4.291) 5.349 1.761 ( -0.000 -3.193 4.291) 5.349 2.243 ( 0.000 1.472 -4.646) 4.873 2.243 ( 0.000 1.472 4.646) 4.873 2.377 ( -0.000 -1.564 -4.697) 4.951 2.377 ( -0.000 -1.564 4.697) 4.951 2.716 ( 0.000 0.743 -7.531) 7.567 2.716 ( 0.000 0.743 7.531) 7.567 3.193 ( -0.000 -0.178 -3.980) 3.984 3.193 ( -0.000 -0.178 3.980) 3.984 3.496 ( -0.000 -4.695 -4.443) 6.464 3.496 ( -0.000 -4.695 4.443) 6.464 3.697 ( 0.000 4.332 -8.085) 9.173 3.697 ( 0.000 4.332 8.085) 9.173 4.149 ( -0.000 -4.345 -3.433) 5.537 4.149 ( -0.000 -4.345 3.433) 5.537 5.596 ( 0.000 0.855 -7.338) 7.387 5.596 ( 0.000 0.855 7.338) 7.387 ======================= Grid point 344 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 6.61e-05 6.61e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.000 0.000 -1.986) 1.986 1.505 ( -0.000 -0.000 1.986) 1.986 1.534 ( 0.000 0.000 -0.184) 0.184 1.534 ( -0.000 -0.000 0.184) 0.184 1.648 ( -0.000 -0.000 -8.309) 8.309 1.648 ( 0.000 0.000 8.309) 8.309 1.703 ( 0.000 0.000 -5.547) 5.547 1.703 ( -0.000 -0.000 5.547) 5.547 2.265 ( 0.000 0.000 -3.719) 3.719 2.265 ( 0.000 0.000 3.719) 3.719 2.345 ( 0.000 0.000 -1.905) 1.905 2.345 ( -0.000 -0.000 1.905) 1.905 2.738 ( 0.000 0.000 -8.229) 8.229 2.738 ( 0.000 0.000 8.229) 8.229 3.203 ( 0.000 0.000 -4.797) 4.797 3.203 ( -0.000 -0.000 4.797) 4.797 3.413 ( 0.000 0.000 -3.209) 3.209 3.413 ( 0.000 0.000 3.209) 3.209 3.768 ( 0.000 0.000 -8.729) 8.729 3.768 ( -0.000 -0.000 8.729) 8.729 4.058 ( -0.000 -0.000 -1.519) 1.519 4.058 ( 0.000 0.000 1.519) 1.519 5.614 ( 0.000 0.000 -6.450) 6.450 5.614 ( 0.000 0.000 6.450) 6.450 =================== 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 3/12288 10.0 200.244 197.017 165.157 0.000 0.000 0.000 3/12288 20.0 36.349 31.902 34.511 0.000 0.000 0.000 3/12288 30.0 14.551 12.675 15.047 0.000 0.000 0.000 3/12288 40.0 8.440 7.433 9.192 0.000 0.000 0.000 3/12288 50.0 5.879 5.230 6.623 0.000 0.000 0.000 3/12288 60.0 4.521 4.050 5.217 0.000 0.000 0.000 3/12288 70.0 3.687 3.319 4.331 0.000 0.000 0.000 3/12288 80.0 3.123 2.821 3.720 0.000 0.000 0.000 3/12288 90.0 2.714 2.458 3.269 0.000 0.000 0.000 3/12288 100.0 2.404 2.181 2.921 0.000 0.000 0.000 3/12288 110.0 2.160 1.963 2.643 0.000 0.000 0.000 3/12288 120.0 1.962 1.785 2.415 0.000 0.000 0.000 3/12288 130.0 1.799 1.638 2.225 0.000 0.000 0.000 3/12288 140.0 1.662 1.514 2.063 0.000 0.000 0.000 3/12288 150.0 1.544 1.408 1.924 0.000 0.000 0.000 3/12288 160.0 1.442 1.316 1.802 0.000 0.000 0.000 3/12288 170.0 1.354 1.235 1.695 0.000 0.000 0.000 3/12288 180.0 1.275 1.164 1.601 0.000 0.000 0.000 3/12288 190.0 1.206 1.101 1.516 0.000 0.000 0.000 3/12288 200.0 1.143 1.044 1.440 0.000 0.000 0.000 3/12288 210.0 1.087 0.993 1.371 0.000 0.000 0.000 3/12288 220.0 1.037 0.947 1.309 0.000 0.000 0.000 3/12288 230.0 0.991 0.905 1.252 0.000 0.000 0.000 3/12288 240.0 0.948 0.867 1.200 0.000 0.000 0.000 3/12288 250.0 0.910 0.831 1.152 0.000 0.000 0.000 3/12288 260.0 0.874 0.799 1.108 0.000 0.000 0.000 3/12288 270.0 0.841 0.769 1.067 0.000 0.000 0.000 3/12288 280.0 0.811 0.741 1.029 0.000 0.000 0.000 3/12288 290.0 0.782 0.715 0.993 0.000 0.000 0.000 3/12288 300.0 0.756 0.691 0.960 0.000 0.000 0.000 3/12288 310.0 0.731 0.669 0.929 0.000 0.000 0.000 3/12288 320.0 0.708 0.648 0.900 0.000 0.000 0.000 3/12288 330.0 0.686 0.628 0.873 0.000 0.000 0.000 3/12288 340.0 0.666 0.609 0.848 0.000 0.000 0.000 3/12288 350.0 0.647 0.592 0.823 0.000 0.000 0.000 3/12288 360.0 0.629 0.575 0.801 0.000 0.000 0.000 3/12288 370.0 0.611 0.559 0.779 0.000 0.000 0.000 3/12288 380.0 0.595 0.545 0.759 0.000 0.000 0.000 3/12288 390.0 0.580 0.531 0.739 0.000 0.000 0.000 3/12288 400.0 0.565 0.517 0.721 0.000 0.000 0.000 3/12288 410.0 0.551 0.505 0.703 0.000 0.000 0.000 3/12288 420.0 0.538 0.492 0.686 0.000 0.000 0.000 3/12288 430.0 0.526 0.481 0.671 0.000 0.000 0.000 3/12288 440.0 0.514 0.470 0.655 0.000 0.000 0.000 3/12288 450.0 0.502 0.459 0.641 0.000 0.000 0.000 3/12288 460.0 0.491 0.449 0.627 0.000 0.000 0.000 3/12288 470.0 0.481 0.440 0.614 0.000 0.000 0.000 3/12288 480.0 0.471 0.431 0.601 0.000 0.000 0.000 3/12288 490.0 0.461 0.422 0.589 0.000 0.000 0.000 3/12288 500.0 0.452 0.413 0.577 0.000 0.000 0.000 3/12288 510.0 0.443 0.405 0.566 0.000 0.000 0.000 3/12288 520.0 0.434 0.397 0.555 0.000 0.000 0.000 3/12288 530.0 0.426 0.390 0.544 0.000 0.000 0.000 3/12288 540.0 0.418 0.383 0.534 0.000 0.000 0.000 3/12288 550.0 0.410 0.376 0.524 0.000 0.000 0.000 3/12288 560.0 0.403 0.369 0.515 0.000 0.000 0.000 3/12288 570.0 0.396 0.362 0.506 0.000 0.000 0.000 3/12288 580.0 0.389 0.356 0.497 0.000 0.000 0.000 3/12288 590.0 0.383 0.350 0.489 0.000 0.000 0.000 3/12288 600.0 0.376 0.344 0.481 0.000 0.000 0.000 3/12288 610.0 0.370 0.339 0.473 0.000 0.000 0.000 3/12288 620.0 0.364 0.333 0.465 0.000 0.000 0.000 3/12288 630.0 0.358 0.328 0.458 0.000 0.000 0.000 3/12288 640.0 0.353 0.323 0.451 0.000 0.000 0.000 3/12288 650.0 0.347 0.318 0.444 0.000 0.000 0.000 3/12288 660.0 0.342 0.313 0.437 0.000 0.000 0.000 3/12288 670.0 0.337 0.308 0.431 0.000 0.000 0.000 3/12288 680.0 0.332 0.304 0.424 0.000 0.000 0.000 3/12288 690.0 0.327 0.299 0.418 0.000 0.000 0.000 3/12288 700.0 0.322 0.295 0.412 0.000 0.000 0.000 3/12288 710.0 0.318 0.291 0.406 0.000 0.000 0.000 3/12288 720.0 0.313 0.287 0.401 0.000 0.000 0.000 3/12288 730.0 0.309 0.283 0.395 0.000 0.000 0.000 3/12288 740.0 0.305 0.279 0.390 0.000 0.000 0.000 3/12288 750.0 0.301 0.275 0.385 0.000 0.000 0.000 3/12288 760.0 0.297 0.272 0.380 0.000 0.000 0.000 3/12288 770.0 0.293 0.268 0.375 0.000 0.000 0.000 3/12288 780.0 0.289 0.265 0.370 0.000 0.000 0.000 3/12288 790.0 0.286 0.261 0.365 0.000 0.000 0.000 3/12288 800.0 0.282 0.258 0.361 0.000 0.000 0.000 3/12288 810.0 0.278 0.255 0.356 0.000 0.000 0.000 3/12288 820.0 0.275 0.252 0.352 0.000 0.000 0.000 3/12288 830.0 0.272 0.249 0.348 0.000 0.000 0.000 3/12288 840.0 0.269 0.246 0.344 0.000 0.000 0.000 3/12288 850.0 0.265 0.243 0.340 0.000 0.000 0.000 3/12288 860.0 0.262 0.240 0.336 0.000 0.000 0.000 3/12288 870.0 0.259 0.237 0.332 0.000 0.000 0.000 3/12288 880.0 0.256 0.235 0.328 0.000 0.000 0.000 3/12288 890.0 0.253 0.232 0.324 0.000 0.000 0.000 3/12288 900.0 0.251 0.229 0.321 0.000 0.000 0.000 3/12288 910.0 0.248 0.227 0.317 0.000 0.000 0.000 3/12288 920.0 0.245 0.224 0.314 0.000 0.000 0.000 3/12288 930.0 0.243 0.222 0.310 0.000 0.000 0.000 3/12288 940.0 0.240 0.220 0.307 0.000 0.000 0.000 3/12288 950.0 0.237 0.217 0.304 0.000 0.000 0.000 3/12288 960.0 0.235 0.215 0.301 0.000 0.000 0.000 3/12288 970.0 0.233 0.213 0.298 0.000 0.000 0.000 3/12288 980.0 0.230 0.211 0.295 0.000 0.000 0.000 3/12288 990.0 0.228 0.209 0.292 0.000 0.000 0.000 3/12288 1000.0 0.226 0.206 0.289 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:30:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|