----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:46:48]------------------------- 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: [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.365141025776844 0.000000000000000 0.000000000000000 b -2.682570512888422 4.646348423208847 0.000000000000000 c 0.000000000000000 0.000000000000000 5.243876970000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.62126846692800 12.011 2 C 0.00000000000000 0.00000000000000 0.37873153307200 12.011 *3 Rb 0.33333333333333 0.66666666666667 0.27920699808478 85.468 4 Rb 0.66666666666667 0.33333333333333 0.72079300191522 85.468 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.365141025776844 0.000000000000000 0.000000000000000 b -2.682570512888422 4.646348423208847 0.000000000000000 c 0.000000000000000 0.000000000000000 5.243876970000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.62126846692800 12.011 > 1 2 C 0.00000000000000 0.00000000000000 0.37873153307200 12.011 > 2 *3 Rb 0.33333333333333 0.66666666666667 0.27920699808478 85.468 > 3 4 Rb 0.66666666666667 0.33333333333333 0.72079300191522 85.468 > 4 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.095423077330533 0.000000000000000 0.000000000000000 b -8.047711538665267 13.939045269626542 0.000000000000000 c 0.000000000000000 0.000000000000000 15.731630910000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.20708948897600 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.20708948897600 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.20708948897600 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.20708948897600 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.20708948897600 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.20708948897600 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.20708948897600 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.20708948897600 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.20708948897600 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.54042282230933 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.54042282230933 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.54042282230933 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.54042282230933 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.54042282230933 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.54042282230933 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.54042282230933 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.54042282230933 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.54042282230933 12.011 > 1 19 C 0.00000000000000 0.00000000000000 0.87375615564267 12.011 > 1 20 C 0.33333333333333 0.00000000000000 0.87375615564267 12.011 > 1 21 C 0.66666666666667 0.00000000000000 0.87375615564267 12.011 > 1 22 C 0.00000000000000 0.33333333333333 0.87375615564267 12.011 > 1 23 C 0.33333333333333 0.33333333333333 0.87375615564267 12.011 > 1 24 C 0.66666666666667 0.33333333333333 0.87375615564267 12.011 > 1 25 C 0.00000000000000 0.66666666666667 0.87375615564267 12.011 > 1 26 C 0.33333333333333 0.66666666666667 0.87375615564267 12.011 > 1 27 C 0.66666666666667 0.66666666666667 0.87375615564267 12.011 > 1 28 C 0.00000000000000 0.00000000000000 0.12624384435733 12.011 > 2 29 C 0.33333333333333 0.00000000000000 0.12624384435733 12.011 > 2 30 C 0.66666666666667 0.00000000000000 0.12624384435733 12.011 > 2 31 C 0.00000000000000 0.33333333333333 0.12624384435733 12.011 > 2 32 C 0.33333333333333 0.33333333333333 0.12624384435733 12.011 > 2 33 C 0.66666666666667 0.33333333333333 0.12624384435733 12.011 > 2 34 C 0.00000000000000 0.66666666666667 0.12624384435733 12.011 > 2 35 C 0.33333333333333 0.66666666666667 0.12624384435733 12.011 > 2 36 C 0.66666666666667 0.66666666666667 0.12624384435733 12.011 > 2 37 C 0.00000000000000 0.00000000000000 0.45957717769067 12.011 > 2 38 C 0.33333333333333 0.00000000000000 0.45957717769067 12.011 > 2 39 C 0.66666666666667 0.00000000000000 0.45957717769067 12.011 > 2 40 C 0.00000000000000 0.33333333333333 0.45957717769067 12.011 > 2 41 C 0.33333333333333 0.33333333333333 0.45957717769067 12.011 > 2 42 C 0.66666666666667 0.33333333333333 0.45957717769067 12.011 > 2 43 C 0.00000000000000 0.66666666666667 0.45957717769067 12.011 > 2 44 C 0.33333333333333 0.66666666666667 0.45957717769067 12.011 > 2 45 C 0.66666666666667 0.66666666666667 0.45957717769067 12.011 > 2 46 C 0.00000000000000 0.00000000000000 0.79291051102400 12.011 > 2 47 C 0.33333333333333 0.00000000000000 0.79291051102400 12.011 > 2 48 C 0.66666666666667 0.00000000000000 0.79291051102400 12.011 > 2 49 C 0.00000000000000 0.33333333333333 0.79291051102400 12.011 > 2 50 C 0.33333333333333 0.33333333333333 0.79291051102400 12.011 > 2 51 C 0.66666666666667 0.33333333333333 0.79291051102400 12.011 > 2 52 C 0.00000000000000 0.66666666666667 0.79291051102400 12.011 > 2 53 C 0.33333333333333 0.66666666666667 0.79291051102400 12.011 > 2 54 C 0.66666666666667 0.66666666666667 0.79291051102400 12.011 > 2 *55 Rb 0.11111111111111 0.22222222222222 0.09306899936159 85.468 > 3 56 Rb 0.44444444444444 0.22222222222222 0.09306899936159 85.468 > 3 57 Rb 0.77777777777778 0.22222222222222 0.09306899936159 85.468 > 3 58 Rb 0.11111111111111 0.55555555555556 0.09306899936159 85.468 > 3 59 Rb 0.44444444444444 0.55555555555556 0.09306899936159 85.468 > 3 60 Rb 0.77777777777778 0.55555555555556 0.09306899936159 85.468 > 3 61 Rb 0.11111111111111 0.88888888888889 0.09306899936159 85.468 > 3 62 Rb 0.44444444444444 0.88888888888889 0.09306899936159 85.468 > 3 63 Rb 0.77777777777778 0.88888888888889 0.09306899936159 85.468 > 3 64 Rb 0.11111111111111 0.22222222222222 0.42640233269493 85.468 > 3 65 Rb 0.44444444444444 0.22222222222222 0.42640233269493 85.468 > 3 66 Rb 0.77777777777778 0.22222222222222 0.42640233269493 85.468 > 3 67 Rb 0.11111111111111 0.55555555555556 0.42640233269493 85.468 > 3 68 Rb 0.44444444444444 0.55555555555556 0.42640233269493 85.468 > 3 69 Rb 0.77777777777778 0.55555555555556 0.42640233269493 85.468 > 3 70 Rb 0.11111111111111 0.88888888888889 0.42640233269493 85.468 > 3 71 Rb 0.44444444444444 0.88888888888889 0.42640233269493 85.468 > 3 72 Rb 0.77777777777778 0.88888888888889 0.42640233269493 85.468 > 3 73 Rb 0.11111111111111 0.22222222222222 0.75973566602826 85.468 > 3 74 Rb 0.44444444444444 0.22222222222222 0.75973566602826 85.468 > 3 75 Rb 0.77777777777778 0.22222222222222 0.75973566602826 85.468 > 3 76 Rb 0.11111111111111 0.55555555555556 0.75973566602826 85.468 > 3 77 Rb 0.44444444444444 0.55555555555556 0.75973566602826 85.468 > 3 78 Rb 0.77777777777778 0.55555555555556 0.75973566602826 85.468 > 3 79 Rb 0.11111111111111 0.88888888888889 0.75973566602826 85.468 > 3 80 Rb 0.44444444444444 0.88888888888889 0.75973566602826 85.468 > 3 81 Rb 0.77777777777778 0.88888888888889 0.75973566602826 85.468 > 3 82 Rb 0.22222222222222 0.11111111111111 0.24026433397174 85.468 > 4 83 Rb 0.55555555555556 0.11111111111111 0.24026433397174 85.468 > 4 84 Rb 0.88888888888889 0.11111111111111 0.24026433397174 85.468 > 4 85 Rb 0.22222222222222 0.44444444444444 0.24026433397174 85.468 > 4 86 Rb 0.55555555555556 0.44444444444444 0.24026433397174 85.468 > 4 87 Rb 0.88888888888889 0.44444444444444 0.24026433397174 85.468 > 4 88 Rb 0.22222222222222 0.77777777777778 0.24026433397174 85.468 > 4 89 Rb 0.55555555555556 0.77777777777778 0.24026433397174 85.468 > 4 90 Rb 0.88888888888889 0.77777777777778 0.24026433397174 85.468 > 4 91 Rb 0.22222222222222 0.11111111111111 0.57359766730507 85.468 > 4 92 Rb 0.55555555555556 0.11111111111111 0.57359766730507 85.468 > 4 93 Rb 0.88888888888889 0.11111111111111 0.57359766730507 85.468 > 4 94 Rb 0.22222222222222 0.44444444444444 0.57359766730507 85.468 > 4 95 Rb 0.55555555555556 0.44444444444444 0.57359766730507 85.468 > 4 96 Rb 0.88888888888889 0.44444444444444 0.57359766730507 85.468 > 4 97 Rb 0.22222222222222 0.77777777777778 0.57359766730507 85.468 > 4 98 Rb 0.55555555555556 0.77777777777778 0.57359766730507 85.468 > 4 99 Rb 0.88888888888889 0.77777777777778 0.57359766730507 85.468 > 4 100 Rb 0.22222222222222 0.11111111111111 0.90693100063841 85.468 > 4 101 Rb 0.55555555555556 0.11111111111111 0.90693100063841 85.468 > 4 102 Rb 0.88888888888889 0.11111111111111 0.90693100063841 85.468 > 4 103 Rb 0.22222222222222 0.44444444444444 0.90693100063841 85.468 > 4 104 Rb 0.55555555555556 0.44444444444444 0.90693100063841 85.468 > 4 105 Rb 0.88888888888889 0.44444444444444 0.90693100063841 85.468 > 4 106 Rb 0.22222222222222 0.77777777777778 0.90693100063841 85.468 > 4 107 Rb 0.55555555555556 0.77777777777778 0.90693100063841 85.468 > 4 108 Rb 0.88888888888889 0.77777777777778 0.90693100063841 85.468 > 4 *109 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 110 Pd 0.33333333333333 0.00000000000000 0.00000000000000 106.420 > 5 111 Pd 0.66666666666667 0.00000000000000 0.00000000000000 106.420 > 5 112 Pd 0.00000000000000 0.33333333333333 0.00000000000000 106.420 > 5 113 Pd 0.33333333333333 0.33333333333333 0.00000000000000 106.420 > 5 114 Pd 0.66666666666667 0.33333333333333 0.00000000000000 106.420 > 5 115 Pd 0.00000000000000 0.66666666666667 0.00000000000000 106.420 > 5 116 Pd 0.33333333333333 0.66666666666667 0.00000000000000 106.420 > 5 117 Pd 0.66666666666667 0.66666666666667 0.00000000000000 106.420 > 5 118 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 5 119 Pd 0.33333333333333 0.00000000000000 0.33333333333333 106.420 > 5 120 Pd 0.66666666666667 0.00000000000000 0.33333333333333 106.420 > 5 121 Pd 0.00000000000000 0.33333333333333 0.33333333333333 106.420 > 5 122 Pd 0.33333333333333 0.33333333333333 0.33333333333333 106.420 > 5 123 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 5 124 Pd 0.00000000000000 0.66666666666667 0.33333333333333 106.420 > 5 125 Pd 0.33333333333333 0.66666666666667 0.33333333333333 106.420 > 5 126 Pd 0.66666666666667 0.66666666666667 0.33333333333333 106.420 > 5 127 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 5 128 Pd 0.33333333333333 0.00000000000000 0.66666666666667 106.420 > 5 129 Pd 0.66666666666667 0.00000000000000 0.66666666666667 106.420 > 5 130 Pd 0.00000000000000 0.33333333333333 0.66666666666667 106.420 > 5 131 Pd 0.33333333333333 0.33333333333333 0.66666666666667 106.420 > 5 132 Pd 0.66666666666667 0.33333333333333 0.66666666666667 106.420 > 5 133 Pd 0.00000000000000 0.66666666666667 0.66666666666667 106.420 > 5 134 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 5 135 Pd 0.66666666666667 0.66666666666667 0.66666666666667 106.420 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6731511 -0.0000000 0.0000000 0.0000000 3.6731511 0.0000000 0.0000000 0.0000000 11.6773670 -------------------------- Born effective charges -------------------------- 1 C -0.7287130 -0.0000000 0.0000000 0.0000000 -0.7287130 0.0000000 0.0000000 0.0000000 0.4511997 2 C -0.7287130 -0.0000000 0.0000000 0.0000000 -0.7287130 0.0000000 0.0000000 0.0000000 0.4511997 3 Rb 1.2274748 -0.0000000 0.0000000 0.0000000 1.2274748 0.0000000 0.0000000 0.0000000 1.1090511 4 Rb 1.2274748 -0.0000000 0.0000000 0.0000000 1.2274748 0.0000000 0.0000000 0.0000000 1.1090511 5 Pd -0.9975236 0.0000000 0.0000000 0.0000000 -0.9975236 0.0000000 0.0000000 0.0000000 -3.1205016 ---------------------------------------------------------------------------- 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: 405/405 Permutation basis: 3615/3615 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 292 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 145 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (81, 78), data: True |-- (96, 96), data: True |-- (145, 142), data: True ----- Solver_atoms: 1 -- 135 / 135 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 80 / 80 - Time: 0.233 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.248 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 405/405 Permutation basis: 3615/3615 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 292 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 145 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (81, 78), data: True |-- (96, 96), data: True |-- (145, 142), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 23:46:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:46:53]------------------------- 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): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.365141025776844 0.000000000000000 0.000000000000000 b -2.682570512888422 4.646348423208847 0.000000000000000 c 0.000000000000000 0.000000000000000 5.243876970000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.62126846692800 12.011 2 C 0.00000000000000 0.00000000000000 0.37873153307200 12.011 3 Rb 0.33333333333333 0.66666666666667 0.27920699808478 85.468 4 Rb 0.66666666666667 0.33333333333333 0.72079300191522 85.468 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.095423077330533 0.000000000000000 0.000000000000000 b -8.047711538665267 13.939045269626542 0.000000000000000 c 0.000000000000000 0.000000000000000 15.731630910000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.20708948897600 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.20708948897600 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.20708948897600 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.20708948897600 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.20708948897600 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.20708948897600 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.20708948897600 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.20708948897600 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.20708948897600 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.54042282230933 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.54042282230933 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.54042282230933 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.54042282230933 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.54042282230933 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.54042282230933 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.54042282230933 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.54042282230933 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.54042282230933 12.011 > 1 19 C 0.00000000000000 0.00000000000000 0.87375615564267 12.011 > 1 20 C 0.33333333333333 0.00000000000000 0.87375615564267 12.011 > 1 21 C 0.66666666666667 0.00000000000000 0.87375615564267 12.011 > 1 22 C 0.00000000000000 0.33333333333333 0.87375615564267 12.011 > 1 23 C 0.33333333333333 0.33333333333333 0.87375615564267 12.011 > 1 24 C 0.66666666666667 0.33333333333333 0.87375615564267 12.011 > 1 25 C 0.00000000000000 0.66666666666667 0.87375615564267 12.011 > 1 26 C 0.33333333333333 0.66666666666667 0.87375615564267 12.011 > 1 27 C 0.66666666666667 0.66666666666667 0.87375615564267 12.011 > 1 28 C 0.00000000000000 0.00000000000000 0.12624384435733 12.011 > 28 29 C 0.33333333333333 0.00000000000000 0.12624384435733 12.011 > 28 30 C 0.66666666666667 0.00000000000000 0.12624384435733 12.011 > 28 31 C 0.00000000000000 0.33333333333333 0.12624384435733 12.011 > 28 32 C 0.33333333333333 0.33333333333333 0.12624384435733 12.011 > 28 33 C 0.66666666666667 0.33333333333333 0.12624384435733 12.011 > 28 34 C 0.00000000000000 0.66666666666667 0.12624384435733 12.011 > 28 35 C 0.33333333333333 0.66666666666667 0.12624384435733 12.011 > 28 36 C 0.66666666666667 0.66666666666667 0.12624384435733 12.011 > 28 37 C 0.00000000000000 0.00000000000000 0.45957717769067 12.011 > 28 38 C 0.33333333333333 0.00000000000000 0.45957717769067 12.011 > 28 39 C 0.66666666666667 0.00000000000000 0.45957717769067 12.011 > 28 40 C 0.00000000000000 0.33333333333333 0.45957717769067 12.011 > 28 41 C 0.33333333333333 0.33333333333333 0.45957717769067 12.011 > 28 42 C 0.66666666666667 0.33333333333333 0.45957717769067 12.011 > 28 43 C 0.00000000000000 0.66666666666667 0.45957717769067 12.011 > 28 44 C 0.33333333333333 0.66666666666667 0.45957717769067 12.011 > 28 45 C 0.66666666666667 0.66666666666667 0.45957717769067 12.011 > 28 46 C 0.00000000000000 0.00000000000000 0.79291051102400 12.011 > 28 47 C 0.33333333333333 0.00000000000000 0.79291051102400 12.011 > 28 48 C 0.66666666666667 0.00000000000000 0.79291051102400 12.011 > 28 49 C 0.00000000000000 0.33333333333333 0.79291051102400 12.011 > 28 50 C 0.33333333333333 0.33333333333333 0.79291051102400 12.011 > 28 51 C 0.66666666666667 0.33333333333333 0.79291051102400 12.011 > 28 52 C 0.00000000000000 0.66666666666667 0.79291051102400 12.011 > 28 53 C 0.33333333333333 0.66666666666667 0.79291051102400 12.011 > 28 54 C 0.66666666666667 0.66666666666667 0.79291051102400 12.011 > 28 55 Rb 0.11111111111111 0.22222222222222 0.09306899936159 85.468 > 55 56 Rb 0.44444444444444 0.22222222222222 0.09306899936159 85.468 > 55 57 Rb 0.77777777777778 0.22222222222222 0.09306899936159 85.468 > 55 58 Rb 0.11111111111111 0.55555555555556 0.09306899936159 85.468 > 55 59 Rb 0.44444444444444 0.55555555555556 0.09306899936159 85.468 > 55 60 Rb 0.77777777777778 0.55555555555556 0.09306899936159 85.468 > 55 61 Rb 0.11111111111111 0.88888888888889 0.09306899936159 85.468 > 55 62 Rb 0.44444444444444 0.88888888888889 0.09306899936159 85.468 > 55 63 Rb 0.77777777777778 0.88888888888889 0.09306899936159 85.468 > 55 64 Rb 0.11111111111111 0.22222222222222 0.42640233269493 85.468 > 55 65 Rb 0.44444444444444 0.22222222222222 0.42640233269493 85.468 > 55 66 Rb 0.77777777777778 0.22222222222222 0.42640233269493 85.468 > 55 67 Rb 0.11111111111111 0.55555555555556 0.42640233269493 85.468 > 55 68 Rb 0.44444444444444 0.55555555555556 0.42640233269493 85.468 > 55 69 Rb 0.77777777777778 0.55555555555556 0.42640233269493 85.468 > 55 70 Rb 0.11111111111111 0.88888888888889 0.42640233269493 85.468 > 55 71 Rb 0.44444444444444 0.88888888888889 0.42640233269493 85.468 > 55 72 Rb 0.77777777777778 0.88888888888889 0.42640233269493 85.468 > 55 73 Rb 0.11111111111111 0.22222222222222 0.75973566602826 85.468 > 55 74 Rb 0.44444444444444 0.22222222222222 0.75973566602826 85.468 > 55 75 Rb 0.77777777777778 0.22222222222222 0.75973566602826 85.468 > 55 76 Rb 0.11111111111111 0.55555555555556 0.75973566602826 85.468 > 55 77 Rb 0.44444444444444 0.55555555555556 0.75973566602826 85.468 > 55 78 Rb 0.77777777777778 0.55555555555556 0.75973566602826 85.468 > 55 79 Rb 0.11111111111111 0.88888888888889 0.75973566602826 85.468 > 55 80 Rb 0.44444444444444 0.88888888888889 0.75973566602826 85.468 > 55 81 Rb 0.77777777777778 0.88888888888889 0.75973566602826 85.468 > 55 82 Rb 0.22222222222222 0.11111111111111 0.24026433397174 85.468 > 82 83 Rb 0.55555555555556 0.11111111111111 0.24026433397174 85.468 > 82 84 Rb 0.88888888888889 0.11111111111111 0.24026433397174 85.468 > 82 85 Rb 0.22222222222222 0.44444444444444 0.24026433397174 85.468 > 82 86 Rb 0.55555555555556 0.44444444444444 0.24026433397174 85.468 > 82 87 Rb 0.88888888888889 0.44444444444444 0.24026433397174 85.468 > 82 88 Rb 0.22222222222222 0.77777777777778 0.24026433397174 85.468 > 82 89 Rb 0.55555555555556 0.77777777777778 0.24026433397174 85.468 > 82 90 Rb 0.88888888888889 0.77777777777778 0.24026433397174 85.468 > 82 91 Rb 0.22222222222222 0.11111111111111 0.57359766730507 85.468 > 82 92 Rb 0.55555555555556 0.11111111111111 0.57359766730507 85.468 > 82 93 Rb 0.88888888888889 0.11111111111111 0.57359766730507 85.468 > 82 94 Rb 0.22222222222222 0.44444444444444 0.57359766730507 85.468 > 82 95 Rb 0.55555555555556 0.44444444444444 0.57359766730507 85.468 > 82 96 Rb 0.88888888888889 0.44444444444444 0.57359766730507 85.468 > 82 97 Rb 0.22222222222222 0.77777777777778 0.57359766730507 85.468 > 82 98 Rb 0.55555555555556 0.77777777777778 0.57359766730507 85.468 > 82 99 Rb 0.88888888888889 0.77777777777778 0.57359766730507 85.468 > 82 100 Rb 0.22222222222222 0.11111111111111 0.90693100063841 85.468 > 82 101 Rb 0.55555555555556 0.11111111111111 0.90693100063841 85.468 > 82 102 Rb 0.88888888888889 0.11111111111111 0.90693100063841 85.468 > 82 103 Rb 0.22222222222222 0.44444444444444 0.90693100063841 85.468 > 82 104 Rb 0.55555555555556 0.44444444444444 0.90693100063841 85.468 > 82 105 Rb 0.88888888888889 0.44444444444444 0.90693100063841 85.468 > 82 106 Rb 0.22222222222222 0.77777777777778 0.90693100063841 85.468 > 82 107 Rb 0.55555555555556 0.77777777777778 0.90693100063841 85.468 > 82 108 Rb 0.88888888888889 0.77777777777778 0.90693100063841 85.468 > 82 109 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 109 110 Pd 0.33333333333333 0.00000000000000 0.00000000000000 106.420 > 109 111 Pd 0.66666666666667 0.00000000000000 0.00000000000000 106.420 > 109 112 Pd 0.00000000000000 0.33333333333333 0.00000000000000 106.420 > 109 113 Pd 0.33333333333333 0.33333333333333 0.00000000000000 106.420 > 109 114 Pd 0.66666666666667 0.33333333333333 0.00000000000000 106.420 > 109 115 Pd 0.00000000000000 0.66666666666667 0.00000000000000 106.420 > 109 116 Pd 0.33333333333333 0.66666666666667 0.00000000000000 106.420 > 109 117 Pd 0.66666666666667 0.66666666666667 0.00000000000000 106.420 > 109 118 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 109 119 Pd 0.33333333333333 0.00000000000000 0.33333333333333 106.420 > 109 120 Pd 0.66666666666667 0.00000000000000 0.33333333333333 106.420 > 109 121 Pd 0.00000000000000 0.33333333333333 0.33333333333333 106.420 > 109 122 Pd 0.33333333333333 0.33333333333333 0.33333333333333 106.420 > 109 123 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 109 124 Pd 0.00000000000000 0.66666666666667 0.33333333333333 106.420 > 109 125 Pd 0.33333333333333 0.66666666666667 0.33333333333333 106.420 > 109 126 Pd 0.66666666666667 0.66666666666667 0.33333333333333 106.420 > 109 127 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 109 128 Pd 0.33333333333333 0.00000000000000 0.66666666666667 106.420 > 109 129 Pd 0.66666666666667 0.00000000000000 0.66666666666667 106.420 > 109 130 Pd 0.00000000000000 0.33333333333333 0.66666666666667 106.420 > 109 131 Pd 0.33333333333333 0.33333333333333 0.66666666666667 106.420 > 109 132 Pd 0.66666666666667 0.33333333333333 0.66666666666667 106.420 > 109 133 Pd 0.00000000000000 0.66666666666667 0.66666666666667 106.420 > 109 134 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 109 135 Pd 0.66666666666667 0.66666666666667 0.66666666666667 106.420 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6731511 -0.0000000 0.0000000 0.0000000 3.6731511 0.0000000 0.0000000 0.0000000 11.6773670 -------------------------- Born effective charges -------------------------- 1 C -0.7287130 -0.0000000 0.0000000 0.0000000 -0.7287130 0.0000000 0.0000000 0.0000000 0.4511997 2 C -0.7287130 -0.0000000 0.0000000 0.0000000 -0.7287130 0.0000000 0.0000000 0.0000000 0.4511997 3 Rb 1.2274748 -0.0000000 0.0000000 0.0000000 1.2274748 0.0000000 0.0000000 0.0000000 1.1090511 4 Rb 1.2274748 -0.0000000 0.0000000 0.0000000 1.2274748 0.0000000 0.0000000 0.0000000 1.1090511 5 Pd -0.9975236 0.0000000 0.0000000 0.0000000 -0.9975236 0.0000000 0.0000000 0.0000000 -3.1205016 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 23:47:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:01]------------------------- 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): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.365141025776844 0.000000000000000 0.000000000000000 b -2.682570512888422 4.646348423208847 0.000000000000000 c 0.000000000000000 0.000000000000000 5.243876970000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.62126846692800 12.011 2 C 0.00000000000000 0.00000000000000 0.37873153307200 12.011 3 Rb 0.33333333333333 0.66666666666667 0.27920699808478 85.468 4 Rb 0.66666666666667 0.33333333333333 0.72079300191522 85.468 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.095423077330533 0.000000000000000 0.000000000000000 b -8.047711538665267 13.939045269626542 0.000000000000000 c 0.000000000000000 0.000000000000000 15.731630910000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.20708948897600 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.20708948897600 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.20708948897600 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.20708948897600 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.20708948897600 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.20708948897600 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.20708948897600 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.20708948897600 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.20708948897600 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.54042282230933 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.54042282230933 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.54042282230933 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.54042282230933 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.54042282230933 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.54042282230933 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.54042282230933 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.54042282230933 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.54042282230933 12.011 > 1 19 C 0.00000000000000 0.00000000000000 0.87375615564267 12.011 > 1 20 C 0.33333333333333 0.00000000000000 0.87375615564267 12.011 > 1 21 C 0.66666666666667 0.00000000000000 0.87375615564267 12.011 > 1 22 C 0.00000000000000 0.33333333333333 0.87375615564267 12.011 > 1 23 C 0.33333333333333 0.33333333333333 0.87375615564267 12.011 > 1 24 C 0.66666666666667 0.33333333333333 0.87375615564267 12.011 > 1 25 C 0.00000000000000 0.66666666666667 0.87375615564267 12.011 > 1 26 C 0.33333333333333 0.66666666666667 0.87375615564267 12.011 > 1 27 C 0.66666666666667 0.66666666666667 0.87375615564267 12.011 > 1 28 C 0.00000000000000 0.00000000000000 0.12624384435733 12.011 > 28 29 C 0.33333333333333 0.00000000000000 0.12624384435733 12.011 > 28 30 C 0.66666666666667 0.00000000000000 0.12624384435733 12.011 > 28 31 C 0.00000000000000 0.33333333333333 0.12624384435733 12.011 > 28 32 C 0.33333333333333 0.33333333333333 0.12624384435733 12.011 > 28 33 C 0.66666666666667 0.33333333333333 0.12624384435733 12.011 > 28 34 C 0.00000000000000 0.66666666666667 0.12624384435733 12.011 > 28 35 C 0.33333333333333 0.66666666666667 0.12624384435733 12.011 > 28 36 C 0.66666666666667 0.66666666666667 0.12624384435733 12.011 > 28 37 C 0.00000000000000 0.00000000000000 0.45957717769067 12.011 > 28 38 C 0.33333333333333 0.00000000000000 0.45957717769067 12.011 > 28 39 C 0.66666666666667 0.00000000000000 0.45957717769067 12.011 > 28 40 C 0.00000000000000 0.33333333333333 0.45957717769067 12.011 > 28 41 C 0.33333333333333 0.33333333333333 0.45957717769067 12.011 > 28 42 C 0.66666666666667 0.33333333333333 0.45957717769067 12.011 > 28 43 C 0.00000000000000 0.66666666666667 0.45957717769067 12.011 > 28 44 C 0.33333333333333 0.66666666666667 0.45957717769067 12.011 > 28 45 C 0.66666666666667 0.66666666666667 0.45957717769067 12.011 > 28 46 C 0.00000000000000 0.00000000000000 0.79291051102400 12.011 > 28 47 C 0.33333333333333 0.00000000000000 0.79291051102400 12.011 > 28 48 C 0.66666666666667 0.00000000000000 0.79291051102400 12.011 > 28 49 C 0.00000000000000 0.33333333333333 0.79291051102400 12.011 > 28 50 C 0.33333333333333 0.33333333333333 0.79291051102400 12.011 > 28 51 C 0.66666666666667 0.33333333333333 0.79291051102400 12.011 > 28 52 C 0.00000000000000 0.66666666666667 0.79291051102400 12.011 > 28 53 C 0.33333333333333 0.66666666666667 0.79291051102400 12.011 > 28 54 C 0.66666666666667 0.66666666666667 0.79291051102400 12.011 > 28 55 Rb 0.11111111111111 0.22222222222222 0.09306899936159 85.468 > 55 56 Rb 0.44444444444444 0.22222222222222 0.09306899936159 85.468 > 55 57 Rb 0.77777777777778 0.22222222222222 0.09306899936159 85.468 > 55 58 Rb 0.11111111111111 0.55555555555556 0.09306899936159 85.468 > 55 59 Rb 0.44444444444444 0.55555555555556 0.09306899936159 85.468 > 55 60 Rb 0.77777777777778 0.55555555555556 0.09306899936159 85.468 > 55 61 Rb 0.11111111111111 0.88888888888889 0.09306899936159 85.468 > 55 62 Rb 0.44444444444444 0.88888888888889 0.09306899936159 85.468 > 55 63 Rb 0.77777777777778 0.88888888888889 0.09306899936159 85.468 > 55 64 Rb 0.11111111111111 0.22222222222222 0.42640233269493 85.468 > 55 65 Rb 0.44444444444444 0.22222222222222 0.42640233269493 85.468 > 55 66 Rb 0.77777777777778 0.22222222222222 0.42640233269493 85.468 > 55 67 Rb 0.11111111111111 0.55555555555556 0.42640233269493 85.468 > 55 68 Rb 0.44444444444444 0.55555555555556 0.42640233269493 85.468 > 55 69 Rb 0.77777777777778 0.55555555555556 0.42640233269493 85.468 > 55 70 Rb 0.11111111111111 0.88888888888889 0.42640233269493 85.468 > 55 71 Rb 0.44444444444444 0.88888888888889 0.42640233269493 85.468 > 55 72 Rb 0.77777777777778 0.88888888888889 0.42640233269493 85.468 > 55 73 Rb 0.11111111111111 0.22222222222222 0.75973566602826 85.468 > 55 74 Rb 0.44444444444444 0.22222222222222 0.75973566602826 85.468 > 55 75 Rb 0.77777777777778 0.22222222222222 0.75973566602826 85.468 > 55 76 Rb 0.11111111111111 0.55555555555556 0.75973566602826 85.468 > 55 77 Rb 0.44444444444444 0.55555555555556 0.75973566602826 85.468 > 55 78 Rb 0.77777777777778 0.55555555555556 0.75973566602826 85.468 > 55 79 Rb 0.11111111111111 0.88888888888889 0.75973566602826 85.468 > 55 80 Rb 0.44444444444444 0.88888888888889 0.75973566602826 85.468 > 55 81 Rb 0.77777777777778 0.88888888888889 0.75973566602826 85.468 > 55 82 Rb 0.22222222222222 0.11111111111111 0.24026433397174 85.468 > 82 83 Rb 0.55555555555556 0.11111111111111 0.24026433397174 85.468 > 82 84 Rb 0.88888888888889 0.11111111111111 0.24026433397174 85.468 > 82 85 Rb 0.22222222222222 0.44444444444444 0.24026433397174 85.468 > 82 86 Rb 0.55555555555556 0.44444444444444 0.24026433397174 85.468 > 82 87 Rb 0.88888888888889 0.44444444444444 0.24026433397174 85.468 > 82 88 Rb 0.22222222222222 0.77777777777778 0.24026433397174 85.468 > 82 89 Rb 0.55555555555556 0.77777777777778 0.24026433397174 85.468 > 82 90 Rb 0.88888888888889 0.77777777777778 0.24026433397174 85.468 > 82 91 Rb 0.22222222222222 0.11111111111111 0.57359766730507 85.468 > 82 92 Rb 0.55555555555556 0.11111111111111 0.57359766730507 85.468 > 82 93 Rb 0.88888888888889 0.11111111111111 0.57359766730507 85.468 > 82 94 Rb 0.22222222222222 0.44444444444444 0.57359766730507 85.468 > 82 95 Rb 0.55555555555556 0.44444444444444 0.57359766730507 85.468 > 82 96 Rb 0.88888888888889 0.44444444444444 0.57359766730507 85.468 > 82 97 Rb 0.22222222222222 0.77777777777778 0.57359766730507 85.468 > 82 98 Rb 0.55555555555556 0.77777777777778 0.57359766730507 85.468 > 82 99 Rb 0.88888888888889 0.77777777777778 0.57359766730507 85.468 > 82 100 Rb 0.22222222222222 0.11111111111111 0.90693100063841 85.468 > 82 101 Rb 0.55555555555556 0.11111111111111 0.90693100063841 85.468 > 82 102 Rb 0.88888888888889 0.11111111111111 0.90693100063841 85.468 > 82 103 Rb 0.22222222222222 0.44444444444444 0.90693100063841 85.468 > 82 104 Rb 0.55555555555556 0.44444444444444 0.90693100063841 85.468 > 82 105 Rb 0.88888888888889 0.44444444444444 0.90693100063841 85.468 > 82 106 Rb 0.22222222222222 0.77777777777778 0.90693100063841 85.468 > 82 107 Rb 0.55555555555556 0.77777777777778 0.90693100063841 85.468 > 82 108 Rb 0.88888888888889 0.77777777777778 0.90693100063841 85.468 > 82 109 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 109 110 Pd 0.33333333333333 0.00000000000000 0.00000000000000 106.420 > 109 111 Pd 0.66666666666667 0.00000000000000 0.00000000000000 106.420 > 109 112 Pd 0.00000000000000 0.33333333333333 0.00000000000000 106.420 > 109 113 Pd 0.33333333333333 0.33333333333333 0.00000000000000 106.420 > 109 114 Pd 0.66666666666667 0.33333333333333 0.00000000000000 106.420 > 109 115 Pd 0.00000000000000 0.66666666666667 0.00000000000000 106.420 > 109 116 Pd 0.33333333333333 0.66666666666667 0.00000000000000 106.420 > 109 117 Pd 0.66666666666667 0.66666666666667 0.00000000000000 106.420 > 109 118 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 109 119 Pd 0.33333333333333 0.00000000000000 0.33333333333333 106.420 > 109 120 Pd 0.66666666666667 0.00000000000000 0.33333333333333 106.420 > 109 121 Pd 0.00000000000000 0.33333333333333 0.33333333333333 106.420 > 109 122 Pd 0.33333333333333 0.33333333333333 0.33333333333333 106.420 > 109 123 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 109 124 Pd 0.00000000000000 0.66666666666667 0.33333333333333 106.420 > 109 125 Pd 0.33333333333333 0.66666666666667 0.33333333333333 106.420 > 109 126 Pd 0.66666666666667 0.66666666666667 0.33333333333333 106.420 > 109 127 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 109 128 Pd 0.33333333333333 0.00000000000000 0.66666666666667 106.420 > 109 129 Pd 0.66666666666667 0.00000000000000 0.66666666666667 106.420 > 109 130 Pd 0.00000000000000 0.33333333333333 0.66666666666667 106.420 > 109 131 Pd 0.33333333333333 0.33333333333333 0.66666666666667 106.420 > 109 132 Pd 0.66666666666667 0.33333333333333 0.66666666666667 106.420 > 109 133 Pd 0.00000000000000 0.66666666666667 0.66666666666667 106.420 > 109 134 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 109 135 Pd 0.66666666666667 0.66666666666667 0.66666666666667 106.420 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6731511 -0.0000000 0.0000000 0.0000000 3.6731511 0.0000000 0.0000000 0.0000000 11.6773670 -------------------------- Born effective charges -------------------------- 1 C -0.7287130 -0.0000000 0.0000000 0.0000000 -0.7287130 0.0000000 0.0000000 0.0000000 0.4511997 2 C -0.7287130 -0.0000000 0.0000000 0.0000000 -0.7287130 0.0000000 0.0000000 0.0000000 0.4511997 3 Rb 1.2274748 -0.0000000 0.0000000 0.0000000 1.2274748 0.0000000 0.0000000 0.0000000 1.1090511 4 Rb 1.2274748 -0.0000000 0.0000000 0.0000000 1.2274748 0.0000000 0.0000000 0.0000000 1.1090511 5 Pd -0.9975236 0.0000000 0.0000000 0.0000000 -0.9975236 0.0000000 0.0000000 0.0000000 -3.1205016 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 11 11 10 ] 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: 0.82, Number of G-points: 315, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/136) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 136 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 1.143 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 9.354 ( 0.000 0.000 0.000) 0.000 9.354 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 15.889 ( 0.000 0.000 0.000) 0.000 54.416 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/136) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 9.632 5.561 1.868) 11.278 0.278 ( 12.536 7.238 5.811) 15.599 0.592 ( 26.158 15.102 -3.469) 30.403 1.141 ( -0.244 -0.141 -1.073) 1.109 1.860 ( -1.792 -1.035 0.051) 2.070 2.510 ( -4.450 -2.569 -2.626) 5.771 2.557 ( -0.763 -0.441 1.533) 1.768 3.086 ( 2.579 1.489 1.572) 3.368 3.819 ( -1.691 -0.976 0.141) 1.958 9.351 ( -0.252 -0.146 0.272) 0.399 9.699 ( -1.179 -0.680 -0.760) 1.559 11.257 ( -0.150 -0.087 -0.170) 0.242 11.258 ( -0.035 -0.020 0.443) 0.445 15.888 ( -0.047 -0.027 0.013) 0.055 54.417 ( 0.082 0.048 -0.001) 0.095 ======================= Grid point 2 (3/136) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 8.862 5.117 2.058) 10.438 0.569 ( 13.189 7.615 5.245) 16.107 1.128 ( 1.554 0.897 -0.783) 1.958 1.184 ( 23.770 13.724 -4.690) 27.845 1.801 ( -3.315 -1.914 0.263) 3.837 2.386 ( -6.147 -3.549 -3.778) 8.041 2.530 ( -1.698 -0.981 2.540) 3.209 3.147 ( 2.506 1.447 1.883) 3.452 3.758 ( -3.801 -2.195 0.553) 4.424 9.345 ( -0.281 -0.162 0.378) 0.498 9.664 ( -1.833 -1.058 -1.404) 2.540 11.253 ( -0.238 -0.138 -0.234) 0.361 11.258 ( -0.033 -0.019 0.804) 0.805 15.887 ( -0.091 -0.052 0.028) 0.108 54.419 ( 0.124 0.072 -0.007) 0.144 ======================= Grid point 3 (4/136) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 7.270 4.197 2.418) 8.736 0.869 ( 13.172 7.605 4.522) 15.867 1.127 ( 0.105 0.061 -2.825) 2.827 1.673 ( 2.793 1.612 1.673) 3.633 1.786 ( 17.007 9.819 -4.518) 20.151 2.242 ( -6.558 -3.786 -3.987) 8.558 2.483 ( -2.321 -1.340 2.723) 3.821 3.191 ( 1.380 0.797 1.578) 2.242 3.641 ( -6.652 -3.841 1.318) 7.794 9.340 ( -0.100 -0.058 0.298) 0.319 9.622 ( -1.778 -1.027 -1.708) 2.671 11.247 ( -0.238 -0.138 -0.182) 0.330 11.257 ( 0.000 0.000 0.956) 0.956 15.884 ( -0.116 -0.067 0.038) 0.139 54.422 ( 0.115 0.067 -0.016) 0.134 ======================= Grid point 4 (5/136) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.361 2.518 2.519) 5.631 1.146 ( 1.686 0.973 -3.642) 4.130 1.151 ( 11.363 6.561 3.626) 13.613 1.584 ( -5.072 -2.928 2.166) 6.244 2.094 ( -6.375 -3.681 -3.511) 8.155 2.276 ( 18.813 10.861 -3.735) 22.042 2.444 ( 1.023 0.591 1.515) 1.921 3.211 ( 0.436 0.252 1.027) 1.144 3.451 ( -10.237 -5.910 2.255) 12.034 9.340 ( 0.068 0.039 0.148) 0.167 9.587 ( -1.205 -0.696 -1.432) 1.996 11.242 ( -0.167 -0.096 -0.088) 0.212 11.258 ( 0.024 0.014 0.787) 0.787 15.882 ( -0.101 -0.058 0.035) 0.122 54.424 ( 0.074 0.043 -0.017) 0.087 ======================= Grid point 5 (6/136) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 1.179 0.681 1.145) 1.779 1.196 ( 2.035 1.175 -2.209) 3.225 1.353 ( 5.473 3.160 1.755) 6.559 1.483 ( -3.088 -1.783 1.482) 3.861 1.972 ( -3.599 -2.078 -1.750) 4.509 2.374 ( -0.586 -0.338 0.583) 0.893 2.763 ( 16.863 9.736 -3.323) 19.753 3.182 ( -13.009 -7.511 2.827) 15.286 3.215 ( 0.052 0.030 0.356) 0.361 9.342 ( 0.057 0.033 0.037) 0.076 9.569 ( -0.415 -0.240 -0.562) 0.739 11.240 ( -0.059 -0.034 -0.022) 0.071 11.258 ( 0.014 0.008 0.306) 0.306 15.880 ( -0.040 -0.023 0.014) 0.049 54.426 ( 0.024 0.014 -0.008) 0.029 ======================= Grid point 12 (7/136) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 4.979 8.624 0.000) 9.958 0.543 ( 8.414 14.574 0.000) 16.828 1.012 ( 14.562 25.222 0.000) 29.124 1.135 ( -0.205 -0.354 0.000) 0.409 1.820 ( -1.719 -2.977 0.000) 3.437 2.441 ( -2.850 -4.936 0.000) 5.700 2.523 ( -1.209 -2.094 0.000) 2.418 3.130 ( 1.451 2.514 0.000) 2.902 3.779 ( -1.812 -3.139 0.000) 3.624 9.347 ( -0.120 -0.208 0.000) 0.240 9.674 ( -1.044 -1.809 0.000) 2.089 11.254 ( -0.116 -0.200 0.000) 0.231 11.258 ( -0.033 -0.057 0.000) 0.065 15.887 ( -0.047 -0.081 0.000) 0.093 54.419 ( 0.068 0.118 0.000) 0.136 ======================= Grid point 13 (8/136) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 7.782 5.519 1.372) 9.638 0.827 ( 7.690 15.411 2.557) 17.412 1.130 ( -0.048 0.380 -1.197) 1.257 1.522 ( 18.509 18.641 -1.792) 26.330 1.751 ( -2.116 -2.551 -0.102) 3.316 2.324 ( -5.939 -3.005 -2.786) 7.215 2.482 ( -0.691 -3.379 2.102) 4.039 3.170 ( 1.344 0.630 0.949) 1.762 3.692 ( -4.156 -4.575 0.542) 6.204 9.345 ( -0.153 0.221 0.195) 0.332 9.633 ( -1.386 -1.936 -0.905) 2.547 11.250 ( -0.204 -0.143 -0.176) 0.305 11.257 ( 0.008 -0.065 0.567) 0.571 15.885 ( -0.084 -0.103 0.019) 0.134 54.421 ( 0.093 0.105 -0.007) 0.140 ======================= Grid point 14 (9/136) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 6.206 3.357 1.971) 7.326 1.067 ( 4.785 6.247 0.615) 7.893 1.180 ( 3.070 10.153 -0.003) 10.607 1.626 ( -3.914 -4.138 1.676) 5.937 2.057 ( 18.979 14.529 -3.645) 24.178 2.193 ( -6.101 -0.697 -3.475) 7.055 2.435 ( -0.738 -3.257 2.352) 4.085 3.186 ( 1.073 -1.574 1.060) 2.180 3.544 ( -7.316 -6.066 1.349) 9.599 9.347 ( -0.195 0.798 0.186) 0.842 9.594 ( -1.048 -1.764 -1.244) 2.400 11.245 ( -0.215 -0.044 -0.160) 0.271 11.257 ( 0.053 -0.053 0.737) 0.741 15.883 ( -0.092 -0.107 0.029) 0.144 54.424 ( 0.078 0.066 -0.013) 0.103 ======================= Grid point 15 (10/136) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 2.958 0.974 1.706) 3.551 1.145 ( 3.312 0.799 -2.281) 4.100 1.389 ( 3.051 15.036 1.611) 15.427 1.514 ( -3.820 -3.949 2.337) 5.971 2.047 ( -6.737 -1.147 -2.880) 7.416 2.379 ( -0.423 -0.472 1.012) 1.194 2.553 ( 18.638 10.207 -3.196) 21.489 3.174 ( 0.347 -4.415 1.247) 4.601 3.329 ( -10.158 -6.058 1.739) 11.954 9.352 ( -0.411 1.227 0.100) 1.298 9.566 ( -0.300 -1.434 -0.884) 1.711 11.242 ( -0.165 0.059 -0.077) 0.192 11.257 ( 0.062 -0.048 0.501) 0.508 15.880 ( -0.052 -0.085 0.021) 0.102 54.425 ( 0.045 0.023 -0.011) 0.051 ======================= Grid point 16 (11/136) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.400 -0.692 -0.000) 0.799 1.189 ( 0.453 -0.785 -0.000) 0.906 1.450 ( 0.846 -1.466 0.000) 1.692 1.506 ( -6.141 10.635 -0.000) 12.281 1.970 ( -1.048 1.816 -0.000) 2.096 2.366 ( 0.295 -0.511 -0.000) 0.590 2.878 ( 0.748 -1.295 -0.000) 1.495 3.042 ( 1.640 -2.842 0.000) 3.281 3.216 ( 0.187 -0.324 -0.000) 0.374 9.355 ( -0.737 1.276 -0.000) 1.473 9.557 ( 0.574 -0.995 -0.000) 1.149 11.241 ( -0.079 0.136 0.000) 0.158 11.258 ( 0.035 -0.061 0.000) 0.071 15.880 ( 0.024 -0.042 0.000) 0.048 54.426 ( 0.005 -0.008 -0.000) 0.010 ======================= Grid point 25 (12/136) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 3.702 6.412 0.000) 7.404 1.063 ( 2.865 4.963 0.000) 5.731 1.214 ( 6.696 11.598 0.000) 13.393 1.637 ( -2.651 -4.592 0.000) 5.302 1.955 ( 11.978 20.746 0.000) 23.956 2.258 ( -2.285 -3.958 0.000) 4.570 2.415 ( -1.782 -3.087 0.000) 3.565 3.165 ( -0.661 -1.145 0.000) 1.322 3.576 ( -4.215 -7.301 0.000) 8.430 9.354 ( 0.417 0.722 0.000) 0.834 9.593 ( -1.204 -2.086 0.000) 2.409 11.247 ( -0.065 -0.113 0.000) 0.130 11.256 ( -0.021 -0.036 0.000) 0.042 15.883 ( -0.076 -0.132 0.000) 0.153 54.423 ( 0.052 0.090 0.000) 0.104 ======================= Grid point 26 (13/136) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 2.946 2.619 0.811) 4.025 1.117 ( 1.938 2.153 -0.995) 3.063 1.483 ( 5.561 16.658 -0.201) 17.563 1.531 ( -3.246 -4.998 2.312) 6.393 2.158 ( -6.257 -0.259 -2.261) 6.658 2.352 ( 7.673 0.707 0.599) 7.729 2.386 ( 7.521 10.228 -0.926) 12.729 3.129 ( -0.538 -3.996 0.656) 4.085 3.406 ( -6.937 -7.998 0.632) 10.606 9.371 ( 0.148 1.634 0.092) 1.644 9.556 ( -0.697 -2.049 -0.472) 2.215 11.245 ( -0.119 0.064 -0.111) 0.175 11.255 ( 0.054 -0.072 0.317) 0.330 15.880 ( -0.065 -0.118 0.010) 0.135 54.425 ( 0.038 0.039 -0.005) 0.055 ======================= Grid point 27 (14/136) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 1.172 -0.125 0.494) 1.278 1.179 ( 1.735 2.656 -0.916) 3.302 1.428 ( -1.741 -4.478 0.437) 4.824 1.709 ( -0.351 16.579 1.780) 16.678 2.042 ( -6.199 0.451 -1.909) 6.502 2.341 ( 1.175 -3.189 0.747) 3.479 2.746 ( 13.898 8.887 -2.454) 16.678 3.048 ( -4.346 -7.349 2.027) 8.775 3.221 ( -4.232 -5.253 0.138) 6.747 9.386 ( -0.704 2.190 0.068) 2.302 9.532 ( 0.383 -1.982 -0.282) 2.038 11.245 ( -0.135 0.185 -0.058) 0.236 11.256 ( 0.077 -0.107 0.173) 0.218 15.879 ( -0.007 -0.080 0.006) 0.081 54.425 ( 0.018 0.001 -0.003) 0.018 ======================= Grid point 37 (15/136) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.460 0.796 0.000) 0.919 1.178 ( 2.322 4.022 0.000) 4.645 1.421 ( -3.204 -5.549 0.000) 6.407 1.797 ( 8.235 14.263 0.000) 16.470 2.141 ( -1.247 -2.159 0.000) 2.493 2.279 ( -2.118 -3.668 0.000) 4.236 2.665 ( 7.984 13.828 0.000) 15.967 3.042 ( -2.689 -4.657 0.000) 5.378 3.236 ( -5.124 -8.874 0.000) 10.247 9.407 ( 1.105 1.914 0.000) 2.210 9.516 ( -1.121 -1.941 0.000) 2.241 11.247 ( 0.060 0.104 0.000) 0.120 11.254 ( -0.042 -0.072 0.000) 0.083 15.878 ( -0.046 -0.079 0.000) 0.091 54.425 ( 0.008 0.014 0.000) 0.016 ======================= Grid point 38 (16/136) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.162 -0.281 -0.000) 0.325 1.242 ( -1.883 3.261 0.000) 3.765 1.343 ( 2.189 -3.791 0.000) 4.377 2.004 ( -6.618 11.462 0.000) 13.235 2.058 ( -1.187 2.055 -0.000) 2.373 2.242 ( 4.162 -7.209 0.000) 8.324 2.875 ( -1.470 2.545 0.000) 2.939 2.945 ( 0.598 -1.036 -0.000) 1.197 3.123 ( 2.368 -4.101 -0.000) 4.735 9.433 ( -1.327 2.298 -0.000) 2.654 9.491 ( 1.234 -2.138 0.000) 2.469 11.249 ( -0.116 0.202 0.000) 0.233 11.253 ( 0.091 -0.157 -0.000) 0.182 15.878 ( 0.019 -0.033 0.000) 0.038 54.425 ( 0.002 -0.003 0.000) 0.004 ======================= Grid point 133 (17/136) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 0.000 13.413) 13.413 0.259 ( 0.000 0.000 13.413) 13.413 1.037 ( -0.000 0.000 23.208) 23.208 1.880 ( 0.000 0.000 0.494) 0.494 2.525 ( 0.000 0.000 -4.316) 4.316 2.525 ( 0.000 -0.000 -4.316) 4.316 2.715 ( 0.000 0.000 87.676) 87.676 3.056 ( 0.000 0.000 0.440) 0.440 3.056 ( 0.000 0.000 0.440) 0.440 8.688 ( 0.000 0.000 -55.771) 55.771 8.688 ( 0.000 -0.000 -55.771) 55.771 11.797 ( 0.000 0.000 42.776) 42.776 11.797 ( -0.000 -0.000 42.776) 42.776 16.105 ( 0.000 0.000 13.926) 13.926 54.437 ( 0.000 0.000 2.075) 2.075 ======================= Grid point 134 (18/136) ======================= q-point: ( 0.09 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 10.493 6.058 11.084) 16.421 0.579 ( 22.570 13.031 1.969) 26.136 0.985 ( -2.532 -1.462 23.329) 23.511 1.857 ( -1.996 -1.152 0.330) 2.328 2.430 ( -5.468 -3.157 -5.770) 8.553 2.487 ( -6.129 -3.538 37.464) 38.127 2.630 ( 0.226 0.130 56.552) 56.553 3.111 ( 2.861 1.652 0.978) 3.446 3.302 ( 12.775 7.376 -13.959) 20.309 8.688 ( -0.156 -0.090 -55.712) 55.713 8.755 ( 4.321 2.494 -61.887) 62.088 11.794 ( -0.186 -0.107 42.801) 42.802 11.808 ( 0.703 0.406 42.327) 42.334 16.086 ( -1.271 -0.734 15.515) 15.584 54.435 ( -0.112 -0.064 1.847) 1.852 ======================= Grid point 135 (19/136) ======================= q-point: ( 0.18 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 11.795 6.810 8.786) 16.208 0.934 ( 2.431 1.403 12.039) 12.361 1.148 ( 22.899 13.221 2.176) 26.531 1.794 ( -3.462 -1.999 0.085) 3.998 2.294 ( -6.295 -3.634 -5.924) 9.377 2.373 ( -3.783 -2.184 57.755) 57.920 2.649 ( 0.557 0.322 43.879) 43.884 3.171 ( 2.220 1.282 0.579) 2.628 3.491 ( 4.057 2.342 -16.475) 17.128 8.682 ( -0.328 -0.189 -55.741) 55.742 8.828 ( 1.860 1.074 -63.342) 63.378 11.789 ( -0.216 -0.125 42.836) 42.837 11.821 ( 0.440 0.254 42.442) 42.445 16.061 ( -0.891 -0.514 16.235) 16.268 54.432 ( -0.187 -0.108 1.254) 1.273 ======================= Grid point 136 (20/136) ======================= q-point: ( 0.27 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 11.816 6.822 6.631) 15.169 0.993 ( 3.277 1.892 6.669) 7.668 1.679 ( 16.304 9.413 -0.162) 18.827 1.712 ( 2.823 1.630 -2.486) 4.099 2.153 ( -6.178 -3.567 -5.434) 8.968 2.305 ( -2.358 -1.361 58.152) 58.216 2.648 ( -0.639 -0.369 47.162) 47.167 3.206 ( 0.948 0.547 0.013) 1.094 3.507 ( -2.240 -1.293 -11.287) 11.579 8.675 ( -0.258 -0.149 -55.891) 55.892 8.848 ( 0.279 0.161 -60.901) 60.902 11.785 ( -0.185 -0.107 42.854) 42.854 11.828 ( 0.121 0.070 42.906) 42.906 16.046 ( -0.498 -0.288 15.981) 15.991 54.427 ( -0.199 -0.115 0.522) 0.571 ======================= Grid point 137 (21/136) ======================= q-point: ( 0.36 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 3.803 2.196 1.080) 4.523 1.225 ( 9.636 5.563 4.126) 11.867 1.595 ( -4.920 -2.840 0.424) 5.697 2.021 ( -5.195 -2.999 -4.138) 7.287 2.180 ( 15.775 9.108 6.731) 19.419 2.282 ( 4.271 2.466 44.153) 44.427 2.624 ( -1.364 -0.788 52.018) 52.042 3.215 ( -0.075 -0.043 -0.568) 0.575 3.397 ( -7.428 -4.288 -6.349) 10.671 8.671 ( -0.090 -0.052 -56.102) 56.102 8.851 ( 0.140 0.081 -58.720) 58.720 11.781 ( -0.124 -0.072 42.845) 42.845 11.828 ( -0.089 -0.051 43.225) 43.225 16.037 ( -0.276 -0.159 15.708) 15.711 54.423 ( -0.144 -0.083 -0.102) 0.195 ======================= Grid point 138 (22/136) ======================= q-point: ( 0.45 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 2.474 1.428 -2.274) 3.652 1.373 ( 2.278 1.315 0.300) 2.648 1.491 ( -3.766 -2.174 0.565) 4.385 1.945 ( -0.559 -0.323 -0.940) 1.140 2.235 ( 0.258 0.149 48.887) 48.888 2.580 ( -0.109 -0.063 58.757) 58.757 2.665 ( 15.763 9.101 -5.226) 18.937 3.176 ( -11.838 -6.835 -2.737) 13.941 3.207 ( -0.536 -0.309 -1.221) 1.369 8.670 ( -0.018 -0.011 -56.249) 56.249 8.858 ( 0.489 0.282 -57.393) 57.396 11.779 ( -0.041 -0.024 42.823) 42.823 11.824 ( -0.199 -0.115 43.385) 43.386 16.033 ( -0.107 -0.062 15.564) 15.565 54.421 ( -0.043 -0.025 -0.444) 0.447 ======================= Grid point 139 (23/136) ======================= q-point: (-0.45 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -2.279 -1.316 -1.752) 3.161 1.308 ( -7.266 -4.195 -2.858) 8.863 1.458 ( 1.296 0.748 -0.962) 1.779 2.010 ( 5.534 3.195 2.260) 6.778 2.257 ( 1.702 0.983 45.123) 45.166 2.549 ( -1.472 -0.850 62.488) 62.511 2.789 ( -14.080 -8.129 0.114) 16.259 3.071 ( 10.786 6.227 -7.855) 14.724 3.194 ( -0.674 -0.389 -1.970) 2.118 8.669 ( -0.060 -0.035 -56.253) 56.253 8.872 ( 0.676 0.390 -57.035) 57.040 11.779 ( 0.070 0.041 42.810) 42.810 11.820 ( -0.197 -0.114 43.445) 43.445 16.032 ( 0.067 0.039 15.546) 15.546 54.422 ( 0.066 0.038 -0.432) 0.439 ======================= Grid point 140 (24/136) ======================= q-point: (-0.36 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -4.750 -2.742 1.641) 5.725 1.088 ( -11.519 -6.650 -2.932) 13.620 1.532 ( 4.517 2.608 -2.932) 5.984 2.155 ( 6.781 3.915 2.937) 8.362 2.287 ( -3.882 -2.241 31.260) 31.580 2.397 ( -14.081 -8.130 10.963) 19.610 2.519 ( -1.267 -0.732 65.349) 65.366 3.176 ( -0.984 -0.568 -2.703) 2.933 3.316 ( 9.171 5.295 -10.002) 14.566 8.668 ( -0.056 -0.033 -56.143) 56.143 8.885 ( 0.427 0.246 -57.900) 57.902 11.782 ( 0.188 0.109 42.811) 42.811 11.816 ( -0.114 -0.066 43.394) 43.394 16.036 ( 0.261 0.151 15.666) 15.669 54.424 ( 0.150 0.087 -0.075) 0.189 ======================= Grid point 141 (25/136) ======================= q-point: (-0.27 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -12.809 -7.395 -1.679) 14.886 0.967 ( -4.055 -2.341 6.437) 7.960 1.624 ( 1.261 0.728 -3.089) 3.415 1.874 ( -19.478 -11.245 5.241) 23.093 2.305 ( 6.339 3.660 2.586) 7.763 2.395 ( 2.972 1.716 28.619) 28.824 2.494 ( -0.844 -0.488 71.844) 71.851 3.146 ( -1.687 -0.974 -3.169) 3.720 3.468 ( 4.130 2.384 -12.240) 13.136 8.668 ( 0.106 0.061 -56.010) 56.010 8.886 ( -0.488 -0.282 -60.165) 60.168 11.788 ( 0.256 0.148 42.810) 42.811 11.814 ( -0.065 -0.037 43.147) 43.147 16.045 ( 0.512 0.295 15.946) 15.957 54.428 ( 0.189 0.109 0.546) 0.589 ======================= Grid point 142 (26/136) ======================= q-point: (-0.18 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -12.058 -6.962 0.765) 13.945 0.895 ( -2.585 -1.492 12.307) 12.664 1.284 ( -22.356 -12.907 6.951) 26.734 1.786 ( 3.480 2.009 -0.604) 4.063 2.437 ( 5.174 2.987 1.346) 6.124 2.448 ( 1.003 0.579 -5.519) 5.639 2.499 ( 2.164 1.249 101.874) 101.905 3.100 ( -2.279 -1.316 -2.962) 3.962 3.491 ( -2.557 -1.476 -14.974) 15.262 8.673 ( 0.324 0.187 -55.915) 55.916 8.854 ( -2.563 -1.480 -63.044) 63.114 11.793 ( 0.221 0.128 42.795) 42.796 11.812 ( -0.206 -0.119 42.673) 42.674 16.060 ( 0.917 0.529 16.225) 16.259 54.432 ( 0.174 0.101 1.266) 1.282 ======================= Grid point 143 (27/136) ======================= q-point: (-0.09 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -7.595 -4.385 6.708) 11.041 0.663 ( -20.919 -12.078 6.808) 25.096 0.995 ( 0.387 0.224 22.863) 22.867 1.855 ( 2.214 1.278 0.083) 2.558 2.468 ( 1.675 0.967 -1.126) 2.238 2.526 ( 2.290 1.322 -1.215) 2.910 2.585 ( 5.388 3.111 91.102) 91.314 3.055 ( -1.320 -0.762 -1.542) 2.168 3.327 ( -12.298 -7.100 -11.918) 18.539 8.681 ( 0.375 0.217 -55.845) 55.847 8.766 ( -4.975 -2.872 -61.833) 62.099 11.797 ( 0.088 0.051 42.777) 42.777 11.804 ( -0.467 -0.269 42.423) 42.426 16.086 ( 1.287 0.743 15.516) 15.587 54.435 ( 0.106 0.061 1.849) 1.853 ======================= Grid point 145 (28/136) ======================= q-point: ( 0.09 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 13.926 8.193 5.334) 17.015 0.891 ( 4.579 5.156 10.084) 12.216 1.093 ( 5.538 20.894 10.123) 23.869 1.810 ( -1.685 -3.507 -0.262) 3.900 2.389 ( -6.861 -1.889 -2.892) 7.681 2.419 ( -4.365 -2.434 46.327) 46.596 2.597 ( 3.804 -3.241 51.570) 51.812 3.121 ( 4.005 0.779 -1.025) 4.207 3.465 ( 2.877 5.751 -16.173) 17.405 8.680 ( 0.195 -0.454 -55.835) 55.838 8.825 ( 0.804 3.392 -63.535) 63.630 11.792 ( -0.255 -0.103 42.818) 42.819 11.815 ( 0.544 0.213 42.431) 42.435 16.067 ( -0.583 -1.052 16.206) 16.251 54.433 ( -0.103 -0.163 1.442) 1.455 ======================= Grid point 146 (29/136) ======================= q-point: ( 0.18 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 10.363 6.322 7.693) 14.371 0.995 ( 4.521 6.268 5.733) 9.623 1.506 ( 15.397 20.403 0.531) 25.566 1.736 ( -2.694 -3.205 -0.412) 4.207 2.246 ( -7.157 -1.991 1.803) 7.645 2.340 ( -3.459 -0.853 47.561) 47.694 2.620 ( 2.259 -2.858 49.787) 49.921 3.177 ( 2.280 -0.404 -0.308) 2.336 3.514 ( -0.028 -0.661 -13.248) 13.265 8.678 ( -0.052 -0.030 -55.868) 55.868 8.850 ( -0.107 0.934 -61.682) 61.689 11.787 ( -0.219 -0.064 42.857) 42.858 11.823 ( 0.370 -0.092 42.785) 42.786 16.050 ( -0.448 -0.559 16.090) 16.106 54.429 ( -0.160 -0.170 0.787) 0.821 ======================= Grid point 147 (30/136) ======================= q-point: ( 0.27 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 5.821 1.974 4.470) 7.600 1.196 ( 6.436 12.360 1.860) 14.058 1.633 ( -3.167 -3.982 0.619) 5.125 1.986 ( 15.960 14.797 -3.441) 22.035 2.117 ( -4.965 0.616 -0.329) 5.014 2.284 ( -2.197 -0.605 49.691) 49.743 2.617 ( 0.537 -2.453 53.309) 53.368 3.193 ( 1.151 -1.938 -0.311) 2.275 3.454 ( -4.171 -4.288 -8.531) 10.419 8.679 ( -0.255 0.597 -56.017) 56.021 8.850 ( -0.172 -0.127 -59.398) 59.399 11.784 ( -0.188 0.035 42.865) 42.865 11.826 ( 0.156 -0.255 43.115) 43.116 16.040 ( -0.279 -0.310 15.796) 15.802 54.425 ( -0.150 -0.139 0.123) 0.238 ======================= Grid point 148 (31/136) ======================= q-point: ( 0.36 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 4.155 1.703 -0.339) 4.503 1.381 ( 2.079 6.642 -1.705) 7.166 1.555 ( -3.216 1.536 3.060) 4.697 1.981 ( -4.694 -1.173 0.004) 4.838 2.252 ( -1.251 1.073 45.884) 45.913 2.457 ( 17.568 11.855 -1.676) 21.260 2.594 ( -0.322 -2.086 56.230) 56.270 3.181 ( 0.329 -3.684 -0.466) 3.728 3.293 ( -8.264 -5.973 -4.669) 11.215 8.681 ( -0.489 1.063 -56.207) 56.219 8.848 ( 0.439 -0.438 -57.803) 57.806 11.782 ( -0.162 0.150 42.849) 42.849 11.824 ( -0.001 -0.326 43.297) 43.298 16.034 ( -0.138 -0.171 15.606) 15.608 54.422 ( -0.078 -0.082 -0.344) 0.362 ======================= Grid point 149 (32/136) ======================= q-point: ( 0.45 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.339 -0.267 -2.052) 2.097 1.385 ( -1.300 -1.071 -4.371) 4.685 1.533 ( -7.532 6.846 1.508) 10.289 1.959 ( 2.765 1.533 5.048) 5.957 2.259 ( 0.366 2.185 40.803) 40.863 2.557 ( -1.009 -1.880 63.621) 63.656 2.818 ( 10.059 4.854 -5.378) 12.396 3.024 ( -7.599 -7.129 -1.924) 10.596 3.194 ( 0.148 -1.027 -2.054) 2.301 8.681 ( -0.716 1.116 -56.307) 56.323 8.856 ( 1.005 -0.490 -57.018) 57.029 11.781 ( -0.113 0.240 42.830) 42.831 11.820 ( -0.069 -0.308 43.383) 43.384 16.032 ( 0.012 -0.062 15.534) 15.534 54.421 ( 0.026 -0.021 -0.503) 0.504 ======================= Grid point 151 (33/136) ======================= q-point: (-0.45 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -4.500 -3.394 0.137) 5.638 1.310 ( -11.510 3.065 -5.537) 13.136 1.494 ( 1.062 2.674 -0.492) 2.919 2.068 ( 6.216 2.414 10.609) 12.531 2.305 ( 1.538 3.511 29.278) 29.528 2.520 ( -1.235 -2.352 64.687) 64.742 2.596 ( -17.552 -10.254 5.872) 21.159 3.125 ( 6.554 -0.956 -4.240) 7.864 3.238 ( 5.510 4.894 -6.258) 9.668 8.678 ( -0.755 0.854 -56.252) 56.263 8.870 ( 1.110 -0.578 -57.242) 57.256 11.783 ( -0.015 0.259 42.824) 42.825 11.816 ( -0.045 -0.178 43.395) 43.396 16.033 ( 0.185 0.037 15.579) 15.580 54.422 ( 0.127 0.025 -0.327) 0.351 ======================= Grid point 152 (34/136) ======================= q-point: (-0.36 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -8.188 -3.062 2.533) 9.101 1.109 ( -13.574 3.284 -1.852) 14.088 1.580 ( 4.707 2.259 -2.613) 5.838 2.109 ( -16.308 -9.102 7.122) 19.988 2.224 ( 0.882 -0.789 13.062) 13.116 2.375 ( 2.558 1.929 6.399) 7.157 2.499 ( -0.498 -0.236 82.093) 82.095 3.153 ( 0.418 -0.911 -2.263) 2.476 3.408 ( 6.497 3.691 -10.405) 12.810 8.674 ( -0.506 0.560 -56.106) 56.111 8.879 ( 0.632 -0.833 -58.721) 58.730 11.786 ( 0.116 0.168 42.832) 42.832 11.815 ( -0.013 0.045 43.271) 43.271 16.039 ( 0.396 0.118 15.764) 15.770 54.425 ( 0.199 0.043 0.144) 0.249 ======================= Grid point 153 (35/136) ======================= q-point: (-0.27 0.09 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -14.472 1.755 2.535) 14.796 0.962 ( -6.500 1.444 6.219) 9.111 1.560 ( -18.925 -6.360 1.754) 20.042 1.749 ( -0.879 -1.545 0.948) 2.015 2.315 ( 6.563 -1.708 22.696) 23.688 2.410 ( 1.968 -3.139 4.078) 5.510 2.525 ( 0.824 5.192 73.842) 74.029 3.141 ( -1.693 0.912 -2.078) 2.832 3.501 ( 1.448 1.052 -13.262) 13.383 8.674 ( -0.067 0.412 -55.961) 55.963 8.870 ( -0.723 -1.200 -61.345) 61.361 11.789 ( 0.217 -0.009 42.836) 42.837 11.816 ( -0.123 0.259 42.917) 42.918 16.049 ( 0.712 0.159 16.075) 16.092 54.429 ( 0.223 0.031 0.798) 0.829 ======================= Grid point 158 (36/136) ======================= q-point: ( 0.18 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 4.618 5.357 5.164) 8.757 1.180 ( 9.845 11.403 -1.861) 15.180 1.620 ( -0.662 -4.607 -0.875) 4.735 1.961 ( 7.580 21.596 1.114) 22.915 2.195 ( -4.849 -3.217 19.344) 20.200 2.343 ( -4.081 0.852 17.041) 17.543 2.555 ( 3.088 -3.323 66.685) 66.839 3.156 ( 0.515 -1.697 -0.842) 1.963 3.456 ( -1.621 -5.228 -10.012) 11.410 8.683 ( 0.489 0.494 -56.045) 56.049 8.859 ( -1.054 0.007 -59.371) 59.381 11.787 ( -0.089 -0.000 42.874) 42.874 11.819 ( 0.229 -0.256 43.116) 43.118 16.040 ( -0.207 -0.413 15.820) 15.827 54.426 ( -0.120 -0.180 0.224) 0.311 ======================= Grid point 159 (37/136) ======================= q-point: ( 0.27 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 3.895 3.863 1.178) 5.611 1.400 ( 2.591 4.481 -5.625) 7.645 1.599 ( 2.255 4.212 4.099) 6.295 2.078 ( -6.639 -0.518 9.226) 11.378 2.254 ( 3.368 1.716 21.504) 21.833 2.360 ( 6.678 14.406 5.375) 16.763 2.562 ( 1.349 -2.888 66.494) 66.571 3.133 ( 0.315 -4.093 -0.273) 4.114 3.340 ( -4.875 -7.197 -6.458) 10.829 8.698 ( 0.153 1.381 -56.172) 56.190 8.841 ( -0.499 -0.755 -57.945) 57.952 11.786 ( -0.104 0.214 42.889) 42.889 11.819 ( 0.122 -0.407 43.216) 43.218 16.034 ( -0.138 -0.244 15.630) 15.633 54.422 ( -0.093 -0.124 -0.258) 0.301 ======================= Grid point 160 (38/136) ======================= q-point: ( 0.36 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 2.100 2.859 -1.765) 3.962 1.377 ( -1.301 -3.762 -4.338) 5.887 1.739 ( -1.637 13.452 2.866) 13.851 1.967 ( -4.206 -0.360 7.940) 8.993 2.265 ( 0.946 -0.092 27.889) 27.906 2.545 ( -0.124 -2.605 70.110) 70.159 2.682 ( 12.134 10.760 -3.829) 16.664 3.070 ( -4.222 -7.101 0.302) 8.267 3.181 ( -2.988 -5.327 -3.900) 7.247 8.711 ( -0.735 1.921 -56.339) 56.376 8.832 ( 0.672 -1.221 -57.070) 57.087 11.787 ( -0.161 0.379 42.886) 42.888 11.816 ( 0.073 -0.462 43.253) 43.255 16.031 ( -0.034 -0.126 15.536) 15.536 54.420 ( -0.019 -0.062 -0.521) 0.525 ======================= Grid point 161 (39/136) ======================= q-point: (-0.55 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -3.706 -0.418 -1.382) 3.977 1.365 ( 2.792 -0.581 -5.329) 6.044 1.690 ( -13.730 7.695 -0.543) 15.749 2.004 ( 4.472 3.140 16.614) 17.489 2.296 ( 2.247 0.264 13.168) 13.361 2.514 ( -0.627 -1.825 78.231) 78.254 2.773 ( -12.864 -7.052 1.274) 14.726 2.991 ( 8.394 2.222 -4.014) 9.565 3.182 ( 4.630 -0.028 -3.335) 5.706 8.709 ( -1.416 1.520 -56.388) 56.426 8.839 ( 1.425 -1.161 -56.873) 56.902 11.788 ( -0.200 0.361 42.872) 42.874 11.813 ( 0.118 -0.310 43.284) 43.285 16.031 ( 0.105 -0.032 15.528) 15.528 54.420 ( 0.075 -0.015 -0.516) 0.522 ======================= Grid point 162 (40/136) ======================= q-point: (-0.45 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -5.904 -0.906 1.273) 6.108 1.374 ( -7.714 2.660 -7.341) 10.976 1.558 ( -3.497 3.538 1.651) 5.241 2.107 ( 4.431 1.655 22.839) 23.324 2.314 ( -1.013 -5.625 -3.080) 6.492 2.422 ( -15.523 -3.992 2.652) 16.246 2.510 ( -0.267 1.110 85.253) 85.260 3.108 ( 4.039 -0.005 -1.461) 4.296 3.318 ( 7.990 2.778 -7.352) 11.208 8.696 ( -1.296 0.726 -56.242) 56.262 8.853 ( 1.266 -0.981 -57.630) 57.652 11.787 ( -0.120 0.128 42.871) 42.871 11.815 ( 0.164 0.053 43.270) 43.271 16.034 ( 0.268 0.029 15.617) 15.620 54.422 ( 0.160 0.001 -0.250) 0.297 ======================= Grid point 170 (41/136) ======================= q-point: ( 0.27 0.27 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 2.610 4.548 -1.312) 5.405 1.364 ( -2.065 -4.394 -5.060) 7.013 1.790 ( 8.708 11.173 2.288) 14.350 2.055 ( -1.924 -1.808 19.047) 19.229 2.249 ( -3.220 -1.385 1.430) 3.785 2.515 ( 0.831 -1.574 83.301) 83.320 2.663 ( 5.114 14.919 0.459) 15.778 3.038 ( -0.449 -5.655 -0.566) 5.701 3.185 ( -4.552 -7.907 -4.678) 10.253 8.729 ( 1.080 1.623 -56.363) 56.396 8.821 ( -1.094 -1.251 -57.002) 57.026 11.792 ( 0.124 0.314 42.926) 42.927 11.811 ( -0.080 -0.373 43.186) 43.188 16.030 ( -0.067 -0.131 15.534) 15.535 54.420 ( -0.048 -0.075 -0.517) 0.524 ======================= Grid point 171 (42/136) ======================= q-point: ( 0.36 0.27 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -1.611 2.984 -2.724) 4.350 1.301 ( 1.725 -3.387 -3.832) 5.397 1.964 ( -3.641 0.036 15.277) 15.704 1.995 ( -3.589 11.435 1.788) 12.117 2.215 ( 4.156 -5.610 2.656) 7.469 2.507 ( -0.030 -0.848 86.323) 86.327 2.865 ( 2.036 6.407 -0.895) 6.782 2.946 ( -4.322 -3.652 -0.120) 5.660 3.084 ( 3.405 -4.349 -3.472) 6.524 8.751 ( -1.249 2.007 -56.488) 56.537 8.802 ( 1.166 -1.756 -56.687) 56.726 11.796 ( -0.225 0.448 42.966) 42.969 11.807 ( 0.202 -0.445 43.127) 43.130 16.029 ( 0.023 -0.045 15.506) 15.506 54.419 ( 0.015 -0.024 -0.607) 0.608 ======================= Grid point 266 (43/136) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 -0.000 12.876) 12.876 0.510 ( 0.000 0.000 12.876) 12.876 1.321 ( -0.000 -0.000 11.423) 11.423 1.890 ( -0.000 0.000 0.413) 0.413 2.397 ( 0.000 -0.000 -9.182) 9.182 2.397 ( 0.000 -0.000 -9.182) 9.182 3.064 ( 0.000 0.000 0.306) 0.306 3.064 ( -0.000 -0.000 0.306) 0.306 4.439 ( 0.000 0.000 84.569) 84.569 7.551 ( 0.000 -0.000 -59.488) 59.488 7.551 ( 0.000 0.000 -59.488) 59.488 12.600 ( 0.000 -0.000 38.737) 38.737 12.600 ( 0.000 -0.000 38.737) 38.737 16.482 ( -0.000 0.000 24.646) 24.646 54.489 ( 0.000 0.000 3.165) 3.165 ======================= Grid point 267 (44/136) ======================= q-point: ( 0.09 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 15.322 8.846 6.227) 18.756 0.673 ( 8.760 5.058 11.683) 15.454 1.294 ( -1.855 -1.071 12.434) 12.617 1.857 ( -2.658 -1.535 -0.363) 3.091 2.286 ( -5.585 -3.224 -9.502) 11.484 2.475 ( 2.298 1.327 -5.654) 6.246 3.087 ( 4.047 2.336 -3.409) 5.784 3.120 ( 2.467 1.425 -0.061) 2.850 4.426 ( -1.044 -0.603 84.940) 84.948 7.551 ( -0.153 -0.088 -59.499) 59.499 7.572 ( 1.794 1.036 -60.022) 60.058 12.598 ( -0.147 -0.085 38.784) 38.785 12.605 ( 0.308 0.178 38.502) 38.504 16.477 ( -0.380 -0.219 24.962) 24.966 54.482 ( -0.611 -0.353 2.799) 2.887 ======================= Grid point 268 (45/136) ======================= q-point: ( 0.18 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 10.005 5.776 9.836) 15.173 1.022 ( 11.771 6.796 1.042) 13.632 1.305 ( 6.799 3.926 11.136) 13.625 1.780 ( -3.974 -2.294 -1.477) 4.821 2.156 ( -5.779 -3.337 -8.779) 11.028 2.503 ( 0.496 0.286 -1.003) 1.155 3.168 ( 1.616 0.933 -0.922) 2.082 3.204 ( 5.179 2.990 -8.020) 10.004 4.397 ( -1.399 -0.808 85.832) 85.847 7.544 ( -0.416 -0.240 -59.545) 59.547 7.619 ( 2.136 1.233 -60.354) 60.404 12.594 ( -0.201 -0.116 38.810) 38.810 12.613 ( 0.366 0.211 38.120) 38.122 16.467 ( -0.494 -0.285 25.561) 25.567 54.463 ( -0.990 -0.572 1.848) 2.173 ======================= Grid point 269 (46/136) ======================= q-point: ( 0.27 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.302 0.174 5.243) 5.254 1.113 ( 9.613 5.550 7.371) 13.324 1.649 ( 12.213 7.051 -1.769) 14.212 1.696 ( 3.233 1.867 0.181) 3.738 2.032 ( -5.071 -2.928 -7.308) 9.364 2.503 ( -0.408 -0.236 2.217) 2.267 3.190 ( 0.389 0.225 -1.753) 1.809 3.285 ( 1.541 0.889 -8.683) 8.863 4.367 ( -1.172 -0.677 86.834) 86.844 7.534 ( -0.461 -0.266 -59.752) 59.754 7.663 ( 1.709 0.987 -59.505) 59.537 12.589 ( -0.206 -0.119 38.792) 38.793 12.620 ( 0.233 0.134 37.887) 37.888 16.456 ( -0.416 -0.240 26.021) 26.026 54.440 ( -1.015 -0.586 0.671) 1.350 ======================= Grid point 270 (47/136) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.629 0.363 3.209) 3.290 1.301 ( 6.288 3.631 3.434) 8.032 1.574 ( -4.618 -2.666 -2.348) 5.827 1.939 ( -2.635 -1.521 -4.281) 5.252 2.116 ( 19.226 11.100 -3.437) 22.465 2.487 ( -0.934 -0.539 4.210) 4.346 3.187 ( -0.630 -0.364 -2.499) 2.603 3.260 ( -3.906 -2.255 -6.746) 8.115 4.345 ( -0.728 -0.420 87.532) 87.536 7.525 ( -0.308 -0.178 -60.088) 60.089 7.697 ( 1.386 0.800 -58.205) 58.227 12.585 ( -0.163 -0.094 38.743) 38.743 12.623 ( 0.047 0.027 37.836) 37.836 16.448 ( -0.278 -0.161 26.276) 26.278 54.419 ( -0.722 -0.417 -0.340) 0.901 ======================= Grid point 271 (48/136) ======================= q-point: ( 0.45 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.572 0.330 0.585) 0.883 1.359 ( -1.625 -0.938 -1.947) 2.704 1.479 ( -3.479 -2.009 -1.693) 4.359 1.941 ( 3.122 1.803 0.612) 3.657 2.451 ( 0.725 0.418 5.358) 5.423 2.531 ( 14.206 8.202 -6.592) 17.679 3.108 ( -9.463 -5.463 -3.906) 11.604 3.165 ( -1.167 -0.674 -3.264) 3.532 4.334 ( -0.312 -0.180 87.871) 87.872 7.520 ( -0.100 -0.058 -60.337) 60.337 7.726 ( 1.100 0.635 -57.276) 57.290 12.583 ( -0.069 -0.040 38.696) 38.696 12.622 ( -0.089 -0.051 37.897) 37.897 16.444 ( -0.120 -0.069 26.382) 26.383 54.408 ( -0.244 -0.141 -0.907) 0.950 ======================= Grid point 272 (49/136) ======================= q-point: (-0.45 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -1.087 -0.628 -0.457) 1.336 1.245 ( -7.670 -4.428 -3.713) 9.603 1.436 ( -0.023 -0.013 -1.527) 1.528 2.057 ( 6.365 3.675 2.609) 7.799 2.433 ( -1.053 -0.608 4.428) 4.592 2.756 ( -6.055 -3.496 -2.888) 7.565 2.921 ( 3.390 1.957 -6.607) 7.680 3.137 ( -1.334 -0.770 -4.058) 4.340 4.331 ( 0.096 0.055 88.040) 88.040 7.520 ( 0.051 0.030 -60.297) 60.297 7.744 ( 0.429 0.248 -57.129) 57.131 12.582 ( 0.066 0.038 38.677) 38.677 12.619 ( -0.141 -0.081 38.002) 38.002 16.443 ( 0.062 0.036 26.377) 26.377 54.409 ( 0.279 0.161 -0.903) 0.959 ======================= Grid point 273 (50/136) ======================= q-point: (-0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -10.111 -5.838 -2.139) 11.870 1.093 ( -1.568 -0.905 1.675) 2.467 1.476 ( 3.204 1.850 -2.920) 4.713 2.204 ( 6.292 3.633 1.969) 7.528 2.405 ( -7.884 -4.552 -0.691) 9.130 2.412 ( -12.073 -6.970 4.455) 14.635 3.106 ( -1.441 -0.832 -4.634) 4.924 3.109 ( 7.684 4.436 -9.370) 12.904 4.339 ( 0.626 0.361 87.943) 87.946 7.522 ( 0.158 0.091 -59.983) 59.984 7.741 ( -0.762 -0.440 -57.913) 57.920 12.585 ( 0.194 0.112 38.680) 38.681 12.616 ( -0.150 -0.086 38.101) 38.102 16.447 ( 0.261 0.150 26.266) 26.268 54.420 ( 0.732 0.423 -0.331) 0.908 ======================= Grid point 274 (51/136) ======================= q-point: (-0.27 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -10.339 -5.969 1.124) 11.991 1.074 ( -0.014 -0.008 5.441) 5.441 1.555 ( 2.690 1.553 -3.951) 5.026 1.969 ( -18.750 -10.825 4.782) 22.172 2.333 ( 5.052 2.917 0.055) 5.834 2.377 ( -1.520 -0.878 -1.788) 2.506 3.072 ( -1.553 -0.897 -4.493) 4.838 3.230 ( 2.855 1.648 -8.550) 9.164 4.360 ( 1.239 0.715 87.268) 87.280 7.527 ( 0.278 0.161 -59.625) 59.626 7.708 ( -2.152 -1.243 -59.339) 59.391 12.591 ( 0.255 0.147 38.686) 38.687 12.613 ( -0.181 -0.104 38.193) 38.193 16.455 ( 0.441 0.255 26.015) 26.020 54.440 ( 0.999 0.577 0.679) 1.339 ======================= Grid point 275 (52/136) ======================= q-point: (-0.18 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -8.041 -4.643 5.793) 10.944 1.067 ( -2.846 -1.643 7.129) 7.850 1.423 ( -13.290 -7.673 6.660) 16.729 1.770 ( 2.127 1.228 -0.712) 2.557 2.343 ( -1.280 -0.739 -5.350) 5.550 2.425 ( 2.844 1.642 -3.099) 4.516 3.040 ( -1.108 -0.640 -3.101) 3.355 3.238 ( -1.979 -1.142 -6.029) 6.448 4.393 ( 1.563 0.903 86.069) 86.088 7.535 ( 0.390 0.225 -59.438) 59.440 7.647 ( -3.035 -1.752 -60.381) 60.483 12.596 ( 0.215 0.124 38.689) 38.689 12.608 ( -0.237 -0.137 38.348) 38.349 16.466 ( 0.530 0.306 25.560) 25.567 54.463 ( 0.969 0.560 1.852) 2.164 ======================= Grid point 276 (53/136) ======================= q-point: (-0.09 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -2.005 -1.157 11.008) 11.249 0.807 ( -16.998 -9.814 8.333) 21.323 1.299 ( 0.780 0.450 12.167) 12.200 1.850 ( 3.341 1.929 -0.663) 3.915 2.335 ( 1.045 0.603 -8.306) 8.393 2.452 ( -0.636 -0.367 -6.881) 6.921 3.031 ( 0.547 0.316 -0.843) 1.054 3.155 ( -4.750 -2.742 -2.178) 5.901 4.425 ( 1.130 0.653 84.981) 84.991 7.544 ( 0.383 0.221 -59.439) 59.441 7.582 ( -2.429 -1.402 -60.082) 60.147 12.600 ( 0.097 0.056 38.701) 38.701 12.603 ( -0.198 -0.114 38.604) 38.605 16.477 ( 0.395 0.228 24.962) 24.966 54.482 ( 0.603 0.348 2.800) 2.885 ======================= Grid point 278 (54/136) ======================= q-point: ( 0.09 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 15.352 4.038 7.085) 17.383 1.011 ( 3.270 12.172 5.463) 13.737 1.316 ( 0.784 7.727 11.190) 13.622 1.792 ( -1.795 -4.419 -1.516) 5.005 2.262 ( -6.805 0.799 -7.840) 10.412 2.472 ( 1.900 -1.794 -2.733) 3.781 3.083 ( 5.260 -0.140 -2.743) 5.934 3.211 ( 0.801 4.335 -4.993) 6.661 4.404 ( -0.731 -1.518 85.652) 85.669 7.542 ( 0.198 -0.493 -59.451) 59.454 7.617 ( 0.565 3.038 -60.434) 60.513 12.596 ( -0.177 -0.124 38.758) 38.758 12.608 ( 0.325 0.196 38.303) 38.305 16.469 ( -0.272 -0.517 25.403) 25.410 54.469 ( -0.537 -0.905 2.144) 2.388 ======================= Grid point 279 (55/136) ======================= q-point: ( 0.18 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 13.508 5.115 6.078) 15.671 1.094 ( 1.308 0.294 5.187) 5.358 1.546 ( 10.094 16.541 3.325) 19.661 1.713 ( -3.004 -2.289 -1.611) 4.106 2.147 ( -8.004 1.935 -6.599) 10.552 2.478 ( 1.576 -2.714 0.893) 3.263 3.156 ( 3.147 -1.028 -1.981) 3.858 3.265 ( 1.787 1.559 -8.543) 8.866 4.376 ( -0.889 -1.253 86.597) 86.610 7.540 ( -0.157 -0.096 -59.541) 59.542 7.654 ( 0.763 2.055 -60.000) 60.040 12.592 ( -0.198 -0.097 38.773) 38.774 12.615 ( 0.330 0.062 38.012) 38.013 16.459 ( -0.328 -0.428 25.884) 25.890 54.448 ( -0.802 -0.897 1.091) 1.624 ======================= Grid point 280 (56/136) ======================= q-point: ( 0.27 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 1.490 -0.702 5.196) 5.451 1.228 ( 8.000 5.780 1.571) 9.994 1.628 ( -2.434 -2.033 -0.789) 3.268 1.910 ( 9.374 10.475 -4.674) 14.814 2.063 ( -2.252 7.726 -2.279) 8.364 2.473 ( 0.852 -2.695 3.316) 4.357 3.172 ( 0.899 -1.973 -1.888) 2.875 3.277 ( -0.755 -2.116 -8.203) 8.505 4.352 ( -0.681 -0.789 87.383) 87.389 7.536 ( -0.508 0.551 -59.802) 59.807 7.683 ( 0.982 0.894 -58.876) 58.891 12.588 ( -0.205 -0.019 38.733) 38.734 12.620 ( 0.215 -0.110 37.884) 37.885 16.451 ( -0.262 -0.298 26.200) 26.203 54.427 ( -0.735 -0.689 0.022) 1.008 ======================= Grid point 281 (57/136) ======================= q-point: ( 0.36 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 1.360 0.091 1.821) 2.275 1.337 ( 1.536 -1.070 -2.813) 3.379 1.591 ( -4.556 5.637 0.717) 7.283 1.938 ( -1.036 1.554 -2.436) 3.069 2.363 ( 14.273 12.965 -4.075) 19.708 2.455 ( 0.128 -2.607 4.528) 5.226 3.157 ( -0.094 -2.757 -2.143) 3.493 3.186 ( -5.517 -5.172 -5.915) 9.601 4.337 ( -0.383 -0.373 87.790) 87.792 7.534 ( -0.722 1.058 -60.125) 60.139 7.707 ( 1.312 0.063 -57.816) 57.831 12.585 ( -0.180 0.086 38.672) 38.673 12.621 ( 0.088 -0.236 37.891) 37.892 16.445 ( -0.149 -0.174 26.361) 26.362 54.411 ( -0.408 -0.376 -0.741) 0.925 ======================= Grid point 282 (58/136) ======================= q-point: ( 0.45 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.034 -0.225 -0.231) 0.325 1.300 ( -2.070 -3.236 -4.441) 5.872 1.535 ( -8.471 5.920 -1.175) 10.401 2.006 ( 4.660 4.705 2.389) 7.040 2.427 ( -0.247 -2.858 4.146) 5.042 2.697 ( 11.493 7.977 -6.255) 15.325 2.977 ( -9.814 -7.448 -2.716) 12.616 3.140 ( -0.006 -1.634 -3.565) 3.922 4.331 ( -0.082 -0.078 87.982) 87.982 7.532 ( -0.753 1.185 -60.259) 60.276 7.727 ( 1.266 -0.515 -57.308) 57.325 12.584 ( -0.102 0.182 38.631) 38.632 12.619 ( 0.011 -0.269 37.970) 37.971 16.442 ( -0.001 -0.059 26.407) 26.407 54.406 ( 0.060 -0.066 -1.010) 1.014 ======================= Grid point 284 (59/136) ======================= q-point: (-0.45 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -2.310 -1.632 0.909) 2.970 1.205 ( -8.143 0.606 -5.026) 9.588 1.478 ( -2.292 3.675 -1.339) 4.533 2.147 ( 5.422 5.248 2.969) 8.109 2.390 ( -0.041 -4.374 1.536) 4.636 2.611 ( -15.943 -8.788 1.087) 18.237 2.998 ( 8.990 3.748 -7.451) 12.263 3.133 ( -0.113 0.925 -4.991) 5.077 4.333 ( 0.333 0.159 88.040) 88.041 7.531 ( -0.608 0.991 -60.087) 60.098 7.736 ( 0.494 -1.061 -57.583) 57.595 12.585 ( 0.021 0.226 38.631) 38.632 12.616 ( -0.024 -0.202 38.059) 38.060 16.444 ( 0.181 0.047 26.354) 26.355 54.412 ( 0.556 0.162 -0.735) 0.936 ======================= Grid point 285 (60/136) ======================= q-point: (-0.36 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -11.365 1.466 0.916) 11.496 1.093 ( -3.308 0.809 1.076) 3.572 1.524 ( 2.883 2.942 -3.146) 5.183 2.172 ( -15.599 -10.548 1.824) 18.919 2.306 ( 1.885 3.431 2.797) 4.811 2.354 ( -0.945 -4.304 -0.765) 4.473 3.093 ( 0.270 0.604 -3.474) 3.537 3.195 ( 3.734 3.624 -9.466) 10.802 4.347 ( 0.941 0.375 87.719) 87.725 7.531 ( -0.315 0.690 -59.748) 59.753 7.720 ( -0.860 -1.553 -58.638) 58.665 12.589 ( 0.145 0.180 38.662) 38.663 12.614 ( -0.085 -0.070 38.118) 38.118 16.449 ( 0.377 0.124 26.193) 26.196 54.427 ( 0.970 0.265 0.029) 1.006 ======================= Grid point 286 (61/136) ======================= q-point: (-0.27 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -13.876 5.749 3.175) 15.352 1.080 ( -0.052 0.518 6.236) 6.258 1.568 ( -5.650 -0.678 -1.296) 5.836 1.787 ( -9.967 -6.898 3.295) 12.561 2.300 ( 0.919 -6.696 -4.547) 8.146 2.407 ( 2.931 4.152 0.061) 5.083 3.089 ( -2.136 2.713 -3.271) 4.756 3.253 ( 0.007 0.736 -8.112) 8.146 4.372 ( 1.547 0.444 86.803) 86.818 7.535 ( 0.049 0.472 -59.496) 59.498 7.677 ( -2.269 -1.682 -59.931) 59.997 12.593 ( 0.215 0.049 38.707) 38.708 12.612 ( -0.213 0.075 38.171) 38.172 16.459 ( 0.544 0.133 25.882) 25.888 54.448 ( 1.172 0.209 1.095) 1.617 ======================= Grid point 291 (62/136) ======================= q-point: ( 0.18 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 4.320 1.683 6.173) 7.720 1.139 ( 8.310 5.890 -2.039) 10.388 1.589 ( 2.116 -3.499 -2.149) 4.620 1.975 ( 1.651 19.421 0.090) 19.491 2.211 ( -6.803 4.341 -1.593) 8.225 2.407 ( 2.801 -4.002 2.053) 5.299 3.127 ( 1.627 -2.114 -1.881) 3.264 3.251 ( 0.755 -2.895 -9.275) 9.745 4.352 ( -0.419 -1.037 87.477) 87.484 7.542 ( 0.457 0.357 -59.580) 59.583 7.690 ( -0.513 1.461 -59.158) 59.178 12.590 ( -0.080 -0.067 38.682) 38.682 12.615 ( 0.168 -0.077 38.020) 38.020 16.451 ( -0.183 -0.390 26.165) 26.169 54.430 ( -0.547 -0.904 0.172) 1.070 ======================= Grid point 292 (63/136) ======================= q-point: ( 0.27 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 1.590 0.764 2.567) 3.115 1.296 ( 2.932 0.238 -4.980) 5.784 1.651 ( 4.977 5.271 1.814) 7.473 2.038 ( -7.508 4.899 -5.029) 10.279 2.296 ( 6.797 8.782 0.722) 11.129 2.429 ( 2.077 2.254 3.174) 4.413 3.113 ( 0.924 -4.096 -1.866) 4.595 3.201 ( -2.431 -5.329 -7.162) 9.253 4.339 ( -0.285 -0.527 87.831) 87.833 7.555 ( -0.014 1.358 -59.732) 59.747 7.692 ( 0.083 -0.023 -58.453) 58.453 12.589 ( -0.120 0.126 38.602) 38.603 12.616 ( 0.124 -0.295 37.971) 37.972 16.445 ( -0.136 -0.246 26.346) 26.348 54.414 ( -0.427 -0.568 -0.607) 0.934 ======================= Grid point 293 (64/136) ======================= q-point: ( 0.36 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.924 1.144 -0.173) 1.481 1.283 ( -0.483 -3.460 -4.846) 5.974 1.762 ( -5.677 10.496 -0.151) 11.934 1.991 ( 0.814 3.638 0.161) 3.732 2.369 ( 2.460 -5.834 2.124) 6.679 2.618 ( 8.179 12.354 -2.497) 15.025 3.053 ( -7.299 -7.162 -2.795) 10.601 3.098 ( 1.707 -4.009 -3.589) 5.645 4.332 ( -0.126 -0.180 87.955) 87.955 7.565 ( -0.944 2.021 -59.913) 59.955 7.696 ( 1.146 -1.140 -57.989) 58.011 12.589 ( -0.163 0.290 38.520) 38.522 12.614 ( 0.120 -0.408 38.005) 38.008 16.442 ( -0.042 -0.123 26.432) 26.432 54.405 ( -0.120 -0.240 -1.037) 1.071 ======================= Grid point 294 (65/136) ======================= q-point: (-0.55 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -1.837 -0.193 -0.510) 1.916 1.259 ( 0.507 -0.917 -5.193) 5.298 1.673 ( -12.128 7.542 -1.470) 14.357 2.116 ( 5.278 6.187 3.782) 8.968 2.328 ( 0.666 -7.530 0.204) 7.562 2.771 ( -10.180 -4.216 -0.014) 11.018 2.897 ( 6.087 3.564 -5.443) 8.909 3.111 ( 2.749 -1.190 -3.662) 4.731 4.331 ( 0.105 0.028 88.024) 88.024 7.562 ( -1.432 1.704 -59.928) 59.969 7.706 ( 1.371 -1.500 -57.893) 57.929 12.589 ( -0.153 0.305 38.499) 38.500 12.613 ( 0.150 -0.316 38.062) 38.064 16.441 ( 0.096 -0.023 26.429) 26.430 54.406 ( 0.287 -0.017 -1.036) 1.075 ======================= Grid point 295 (66/136) ======================= q-point: (-0.45 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -2.345 -0.089 2.282) 3.273 1.243 ( -5.018 2.723 -5.954) 8.249 1.569 ( -5.860 5.266 -0.400) 7.889 2.241 ( -2.212 -8.115 -4.463) 9.521 2.247 ( 3.529 2.038 5.040) 6.481 2.468 ( -14.200 -5.010 2.423) 15.251 3.057 ( 5.148 2.774 -3.488) 6.809 3.171 ( 3.647 2.288 -7.138) 8.336 4.337 ( 0.526 0.156 87.952) 87.953 7.552 ( -1.180 0.896 -59.754) 59.773 7.708 ( 0.427 -1.467 -58.302) 58.322 12.589 ( -0.046 0.143 38.569) 38.569 12.613 ( 0.122 -0.047 38.066) 38.066 16.445 ( 0.264 0.040 26.343) 26.344 54.414 ( 0.715 0.058 -0.605) 0.938 ======================= Grid point 303 (67/136) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 1.320 2.249 -0.376) 2.634 1.260 ( -0.679 -2.861 -5.172) 5.949 1.802 ( 10.477 8.861 -0.013) 13.722 2.130 ( -9.792 4.398 -0.819) 10.766 2.249 ( 3.267 -6.874 1.567) 7.771 2.662 ( 2.834 14.348 0.121) 14.625 3.005 ( 2.355 -7.096 -3.378) 8.204 3.091 ( -4.402 -5.249 -3.999) 7.932 4.332 ( -0.073 -0.204 87.992) 87.992 7.586 ( 1.149 1.620 -59.585) 59.619 7.682 ( -1.101 -0.988 -58.443) 58.461 12.593 ( 0.102 0.228 38.432) 38.433 12.609 ( -0.104 -0.317 38.082) 38.084 16.441 ( -0.063 -0.130 26.440) 26.440 54.405 ( -0.188 -0.312 -1.034) 1.096 ======================= Grid point 304 (68/136) ======================= q-point: ( 0.36 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.953 1.890 -2.045) 2.943 1.221 ( 1.099 -2.560 -3.933) 4.819 1.959 ( -10.613 8.373 -1.923) 13.655 2.078 ( 5.807 5.586 2.610) 8.470 2.214 ( 2.434 -10.091 0.037) 10.381 2.841 ( 3.713 10.154 -1.915) 10.980 2.919 ( -8.847 -5.764 -2.506) 10.853 3.013 ( 5.405 -4.612 -2.505) 7.533 4.330 ( 0.007 -0.033 87.997) 87.997 7.608 ( -1.409 2.217 -59.443) 59.501 7.664 ( 1.352 -1.970 -58.607) 58.656 12.596 ( -0.204 0.384 38.334) 38.336 12.606 ( 0.208 -0.414 38.142) 38.145 16.440 ( 0.020 -0.041 26.473) 26.473 54.402 ( 0.049 -0.081 -1.182) 1.186 ======================= Grid point 399 (69/136) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 -0.000 12.871) 12.871 0.754 ( 0.000 0.000 12.871) 12.871 1.518 ( -0.000 0.000 9.270) 9.270 1.892 ( 0.000 0.000 -0.275) 0.275 2.170 ( -0.000 0.000 -14.652) 14.652 2.170 ( 0.000 0.000 -14.652) 14.652 3.066 ( 0.000 -0.000 -0.116) 0.116 3.066 ( 0.000 0.000 -0.116) 0.116 5.805 ( 0.000 0.000 57.512) 57.512 6.521 ( 0.000 -0.000 -46.490) 46.490 6.521 ( -0.000 -0.000 -46.490) 46.490 13.228 ( 0.000 0.000 26.613) 26.613 13.228 ( 0.000 -0.000 26.613) 26.613 16.993 ( 0.000 0.000 27.162) 27.162 54.549 ( 0.000 0.000 2.923) 2.923 ======================= Grid point 400 (70/136) ======================= q-point: ( 0.09 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 8.668 5.004 9.084) 13.516 0.895 ( 7.415 4.281 11.683) 14.485 1.502 ( -1.012 -0.584 9.550) 9.622 1.837 ( -4.028 -2.326 -1.964) 5.049 2.062 ( -4.891 -2.824 -13.943) 15.044 2.312 ( 6.771 3.909 -11.281) 13.725 3.048 ( 0.623 0.360 -0.928) 1.174 3.108 ( 1.632 0.942 -1.124) 2.194 5.797 ( -0.649 -0.374 57.508) 57.513 6.521 ( -0.154 -0.089 -46.526) 46.526 6.546 ( 2.103 1.214 -45.709) 45.774 13.226 ( -0.125 -0.072 26.633) 26.634 13.229 ( 0.060 0.035 26.477) 26.477 16.992 ( -0.090 -0.052 27.267) 27.268 54.534 ( -1.226 -0.708 2.558) 2.924 ======================= Grid point 401 (71/136) ======================= q-point: ( 0.18 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 10.447 6.031 2.696) 12.360 1.074 ( 8.077 4.664 9.469) 13.291 1.508 ( 3.087 1.782 9.907) 10.529 1.733 ( -4.765 -2.751 -3.531) 6.538 1.957 ( -4.288 -2.476 -11.933) 12.920 2.445 ( 4.835 2.791 -5.426) 7.785 3.089 ( 2.577 1.488 -4.098) 5.065 3.136 ( 0.732 0.423 -2.347) 2.495 5.780 ( -0.835 -0.482 57.732) 57.740 6.514 ( -0.513 -0.296 -46.557) 46.560 6.606 ( 3.000 1.732 -44.116) 44.252 13.223 ( -0.206 -0.119 26.631) 26.632 13.230 ( 0.074 0.042 26.182) 26.182 16.989 ( -0.127 -0.074 27.529) 27.529 54.497 ( -1.977 -1.142 1.611) 2.794 ======================= Grid point 402 (72/136) ======================= q-point: ( 0.27 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 1.496 0.864 2.829) 3.315 1.243 ( 6.343 3.662 5.563) 9.198 1.605 ( -3.201 -1.848 -3.208) 4.894 1.730 ( 12.422 7.172 3.583) 14.785 1.879 ( -2.241 -1.294 -8.096) 8.500 2.528 ( 2.568 1.482 0.067) 2.966 3.140 ( -0.388 -0.224 -3.485) 3.514 3.141 ( 1.511 0.872 -6.484) 6.715 5.762 ( -0.678 -0.392 58.217) 58.222 6.499 ( -0.755 -0.436 -46.801) 46.809 6.673 ( 2.839 1.639 -42.512) 42.639 13.218 ( -0.236 -0.136 26.608) 26.610 13.232 ( 0.032 0.018 25.863) 25.863 16.986 ( -0.120 -0.069 27.838) 27.838 54.451 ( -2.021 -1.167 0.436) 2.375 ======================= Grid point 403 (73/136) ======================= q-point: ( 0.36 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -0.622 -0.359 3.576) 3.648 1.333 ( 1.140 0.658 -0.834) 1.558 1.510 ( -4.151 -2.396 -4.209) 6.379 1.875 ( 2.192 1.265 -1.718) 3.059 2.074 ( 16.001 9.238 -0.773) 18.493 2.563 ( 0.556 0.321 3.617) 3.674 3.119 ( -1.343 -0.775 -4.482) 4.743 3.137 ( -2.235 -1.290 -6.377) 6.880 5.750 ( -0.416 -0.240 58.703) 58.705 6.482 ( -0.663 -0.383 -47.265) 47.271 6.731 ( 2.254 1.301 -41.405) 41.487 13.213 ( -0.198 -0.114 26.580) 26.581 13.232 ( -0.028 -0.016 25.637) 25.637 16.984 ( -0.095 -0.055 28.100) 28.100 54.410 ( -1.443 -0.833 -0.578) 1.764 ======================= Grid point 404 (74/136) ======================= q-point: ( 0.45 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.824 -0.476 2.735) 2.896 1.295 ( -4.082 -2.357 -4.734) 6.681 1.430 ( -2.674 -1.544 -3.268) 4.496 1.970 ( 5.634 3.253 2.341) 6.914 2.416 ( 13.387 7.729 -4.714) 16.160 2.558 ( -0.517 -0.298 5.312) 5.345 3.031 ( -7.216 -4.166 -4.299) 9.376 3.082 ( -1.838 -1.061 -5.320) 5.728 5.743 ( -0.166 -0.096 58.995) 58.995 6.471 ( -0.236 -0.136 -47.638) 47.639 6.773 ( 1.444 0.834 -40.937) 40.971 13.209 ( -0.089 -0.051 26.561) 26.561 13.231 ( -0.056 -0.032 25.559) 25.559 16.982 ( -0.057 -0.033 28.253) 28.253 54.388 ( -0.503 -0.290 -1.155) 1.293 ======================= Grid point 405 (75/136) ======================= q-point: (-0.45 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.818 -0.473 2.240) 2.431 1.170 ( -6.594 -3.807 -3.989) 8.596 1.398 ( -0.161 -0.093 -2.417) 2.425 2.104 ( 5.782 3.338 1.979) 6.963 2.491 ( -3.014 -1.740 0.415) 3.505 2.696 ( 4.997 2.885 -1.587) 5.984 2.836 ( -5.993 -3.460 -2.792) 7.462 3.041 ( -1.770 -1.022 -5.773) 6.124 5.742 ( 0.080 0.046 59.016) 59.016 6.472 ( 0.275 0.159 -47.582) 47.583 6.793 ( 0.155 0.089 -41.014) 41.015 13.209 ( 0.063 0.036 26.555) 26.555 13.230 ( -0.037 -0.022 25.622) 25.622 16.981 ( 0.001 0.001 28.261) 28.261 54.388 ( 0.537 0.310 -1.160) 1.315 ======================= Grid point 406 (76/136) ======================= q-point: (-0.36 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -7.319 -4.225 -0.776) 8.486 1.142 ( 0.628 0.362 3.430) 3.506 1.420 ( 1.974 1.140 -2.953) 3.730 2.219 ( 4.195 2.422 -0.900) 4.927 2.373 ( -9.458 -5.460 -3.044) 11.337 2.498 ( -10.634 -6.139 4.370) 13.033 2.962 ( 7.646 4.414 -5.743) 10.532 3.006 ( -1.200 -0.693 -5.301) 5.479 5.747 ( 0.372 0.215 58.756) 58.757 6.482 ( 0.581 0.335 -47.100) 47.105 6.776 ( -1.671 -0.964 -41.617) 41.662 13.212 ( 0.198 0.114 26.555) 26.556 13.229 ( -0.006 -0.003 25.792) 25.792 16.982 ( 0.078 0.045 28.117) 28.117 54.411 ( 1.453 0.839 -0.590) 1.779 ======================= Grid point 407 (77/136) ======================= q-point: (-0.27 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -6.478 -3.740 3.795) 8.388 1.179 ( 2.286 1.320 5.546) 6.143 1.476 ( 2.589 1.495 -4.344) 5.273 2.047 ( -16.016 -9.247 2.950) 18.728 2.287 ( 1.826 1.054 -5.453) 5.847 2.344 ( -5.164 -2.981 -1.749) 6.214 2.989 ( -0.270 -0.156 -3.541) 3.555 3.096 ( 4.062 2.345 -5.450) 7.190 5.760 ( 0.698 0.403 58.260) 58.265 6.496 ( 0.597 0.345 -46.552) 46.557 6.718 ( -3.391 -1.958 -42.788) 42.966 13.217 ( 0.258 0.149 26.557) 26.558 13.229 ( -0.000 -0.000 26.034) 26.034 16.985 ( 0.145 0.084 27.853) 27.854 54.451 ( 2.006 1.158 0.426) 2.355 ======================= Grid point 408 (78/136) ======================= q-point: (-0.18 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -3.813 -2.202 8.697) 9.748 1.196 ( -3.330 -1.923 6.753) 7.771 1.496 ( -1.440 -0.832 0.068) 1.665 1.783 ( -4.134 -2.387 2.652) 5.461 2.235 ( -4.452 -2.570 -6.185) 8.042 2.299 ( -0.753 -0.435 -10.318) 10.355 2.995 ( 0.797 0.460 -1.261) 1.562 3.144 ( 0.315 0.182 -3.995) 4.011 5.778 ( 0.902 0.521 57.732) 57.741 6.508 ( 0.453 0.262 -46.292) 46.295 6.632 ( -3.943 -2.277 -44.363) 44.596 13.223 ( 0.224 0.129 26.564) 26.566 13.229 ( -0.021 -0.012 26.306) 26.306 16.988 ( 0.161 0.093 27.536) 27.537 54.497 ( 1.957 1.130 1.606) 2.772 ======================= Grid point 409 (79/136) ======================= q-point: (-0.09 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.510 0.294 12.158) 12.173 0.978 ( -12.843 -7.415 9.529) 17.628 1.497 ( 1.468 0.847 8.453) 8.621 1.823 ( 4.636 2.677 -2.280) 5.819 2.153 ( -2.325 -1.342 -10.532) 10.869 2.256 ( -3.001 -1.732 -13.613) 14.047 3.024 ( 1.662 0.960 0.038) 1.919 3.119 ( -2.196 -1.268 -1.782) 3.099 5.797 ( 0.692 0.399 57.500) 57.505 6.516 ( 0.295 0.170 -46.352) 46.353 6.554 ( -2.669 -1.541 -45.870) 45.974 13.227 ( 0.120 0.069 26.584) 26.585 13.228 ( -0.027 -0.016 26.535) 26.535 16.992 ( 0.104 0.060 27.269) 27.269 54.535 ( 1.218 0.703 2.557) 2.919 ======================= Grid point 411 (80/136) ======================= q-point: ( 0.09 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 12.406 1.246 8.367) 15.016 1.130 ( 1.658 11.042 7.060) 13.210 1.494 ( 1.145 1.174 6.650) 6.849 1.755 ( -2.643 -3.255 -1.844) 4.581 2.088 ( -7.872 4.228 -10.461) 13.758 2.370 ( 6.288 1.807 -8.085) 10.400 3.036 ( 3.114 -0.908 -1.722) 3.673 3.140 ( 0.075 1.120 -3.032) 3.233 5.784 ( -0.447 -0.894 57.632) 57.640 6.515 ( 0.095 -0.386 -46.341) 46.342 6.597 ( 1.030 3.631 -44.759) 44.918 13.224 ( -0.116 -0.177 26.601) 26.601 13.229 ( 0.070 0.010 26.324) 26.324 16.990 ( -0.062 -0.148 27.452) 27.453 54.509 ( -1.068 -1.825 1.902) 2.845 ======================= Grid point 412 (81/136) ======================= q-point: ( 0.18 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 12.459 1.426 3.373) 12.986 1.210 ( 0.982 1.279 6.887) 7.073 1.589 ( 6.743 0.954 -0.549) 6.832 1.695 ( -4.137 6.274 0.241) 7.519 2.010 ( -6.876 6.777 -7.012) 11.932 2.471 ( 4.717 -0.165 -2.090) 5.162 3.096 ( 3.815 -0.259 -4.219) 5.694 3.140 ( -0.216 -0.876 -4.534) 4.623 5.767 ( -0.530 -0.709 58.027) 58.033 6.510 ( -0.453 -0.015 -46.476) 46.478 6.652 ( 1.681 2.716 -43.286) 43.404 13.220 ( -0.182 -0.170 26.590) 26.591 13.230 ( 0.078 -0.050 26.020) 26.020 16.987 ( -0.079 -0.135 27.734) 27.735 54.467 ( -1.588 -1.801 0.853) 2.548 ======================= Grid point 413 (82/136) ======================= q-point: ( 0.27 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 1.025 -1.289 2.025) 2.610 1.264 ( 5.036 -1.201 2.512) 5.754 1.610 ( -2.262 1.868 -1.041) 3.113 1.798 ( 4.301 3.734 -6.728) 8.815 2.052 ( 1.950 14.322 1.114) 14.497 2.528 ( 2.918 -1.395 2.294) 3.965 3.115 ( -0.490 -2.746 -5.179) 5.882 3.136 ( 1.087 -1.078 -5.479) 5.688 5.754 ( -0.404 -0.437 58.518) 58.521 6.500 ( -1.005 0.608 -46.850) 46.865 6.703 ( 2.021 1.176 -42.118) 42.183 13.215 ( -0.205 -0.117 26.554) 26.555 13.231 ( 0.052 -0.125 25.760) 25.760 16.985 ( -0.073 -0.100 28.015) 28.016 54.425 ( -1.456 -1.377 -0.217) 2.016 ======================= Grid point 414 (83/136) ======================= q-point: ( 0.36 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.078 -1.465 2.369) 2.787 1.278 ( 0.317 -4.231 -3.104) 5.257 1.571 ( -7.818 6.754 -3.106) 10.788 1.907 ( 6.125 3.026 -0.428) 6.845 2.305 ( 9.739 12.266 -1.657) 15.749 2.543 ( 0.980 -2.136 4.508) 5.083 3.064 ( -1.986 -4.571 -6.625) 8.290 3.106 ( -2.289 -1.986 -3.464) 4.603 5.745 ( -0.224 -0.201 58.895) 58.896 6.490 ( -1.171 1.191 -47.310) 47.339 6.743 ( 2.152 -0.202 -41.524) 41.580 13.211 ( -0.163 -0.030 26.518) 26.519 13.230 ( 0.029 -0.173 25.619) 25.620 16.983 ( -0.056 -0.062 28.220) 28.220 54.394 ( -0.820 -0.748 -0.985) 1.484 ======================= Grid point 415 (84/136) ======================= q-point: ( 0.45 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.335 -1.141 1.388) 1.828 1.220 ( -2.394 -3.338 -3.562) 5.437 1.492 ( -7.961 5.909 -3.142) 10.401 2.054 ( 5.695 5.306 2.342) 8.129 2.479 ( 0.654 -4.110 0.224) 4.167 2.615 ( 8.650 8.089 -1.129) 11.897 2.922 ( -8.110 -6.547 -3.161) 10.891 3.060 ( -1.255 -1.167 -4.698) 5.001 5.742 ( -0.032 -0.030 59.045) 59.045 6.485 ( -0.889 1.492 -47.497) 47.529 6.770 ( 1.712 -1.186 -41.406) 41.459 13.209 ( -0.053 0.067 26.500) 26.500 13.229 ( 0.038 -0.167 25.615) 25.616 16.982 ( -0.022 -0.021 28.299) 28.299 54.384 ( 0.095 -0.128 -1.264) 1.274 ======================= Grid point 417 (85/136) ======================= q-point: (-0.45 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -4.956 -0.301 -3.241) 5.929 1.141 ( -1.651 -0.136 2.808) 3.260 1.443 ( -3.200 4.099 -2.256) 5.669 2.183 ( 3.513 4.028 0.208) 5.349 2.403 ( -1.954 -6.824 -0.310) 7.105 2.639 ( -12.585 -6.484 2.012) 14.300 2.869 ( 8.307 4.751 -5.648) 11.112 3.036 ( -1.405 0.746 -4.994) 5.241 5.744 ( 0.212 0.099 58.930) 58.931 6.489 ( -0.413 1.418 -47.223) 47.247 6.774 ( 0.329 -1.906 -41.643) 41.687 13.211 ( 0.089 0.136 26.502) 26.502 13.228 ( 0.063 -0.112 25.720) 25.720 16.982 ( 0.039 0.022 28.231) 28.231 54.395 ( 1.084 0.334 -0.993) 1.507 ======================= Grid point 418 (86/136) ======================= q-point: (-0.36 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -9.639 3.277 0.374) 10.187 1.154 ( 1.752 0.872 4.663) 5.057 1.462 ( 0.984 3.043 -3.339) 4.624 2.157 ( -7.168 -10.357 -3.954) 13.202 2.333 ( -5.060 3.181 -0.097) 5.977 2.373 ( -4.768 -6.480 2.611) 8.458 3.025 ( -1.772 2.467 -4.574) 5.491 3.036 ( 6.034 3.159 -5.786) 8.937 5.752 ( 0.542 0.203 58.562) 58.565 6.497 ( -0.032 1.045 -46.698) 46.710 6.741 ( -1.702 -2.325 -42.306) 42.404 13.215 ( 0.205 0.144 26.520) 26.521 13.229 ( 0.061 -0.038 25.895) 25.896 16.983 ( 0.114 0.057 28.028) 28.029 54.426 ( 1.926 0.546 -0.226) 2.015 ======================= Grid point 419 (87/136) ======================= q-point: (-0.27 0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -9.614 6.465 4.839) 12.555 1.201 ( 1.578 0.844 6.527) 6.768 1.514 ( 0.662 2.568 -4.075) 4.862 1.857 ( -11.231 -9.477 3.180) 15.036 2.196 ( -2.494 -8.818 -6.097) 11.007 2.379 ( -1.783 4.769 -3.501) 6.179 3.024 ( -1.590 3.305 -3.094) 4.798 3.128 ( 2.343 1.033 -5.016) 5.632 5.766 ( 0.880 0.233 58.042) 58.050 6.507 ( 0.177 0.580 -46.333) 46.337 6.675 ( -3.386 -2.091 -43.434) 43.616 13.220 ( 0.249 0.083 26.553) 26.554 13.229 ( 0.013 0.024 26.111) 26.111 16.986 ( 0.166 0.061 27.741) 27.742 54.468 ( 2.348 0.439 0.848) 2.534 ======================= Grid point 424 (88/136) ======================= q-point: ( 0.18 0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 8.242 2.648 -1.077) 8.724 1.182 ( 1.474 -2.283 6.711) 7.241 1.543 ( 5.028 -1.806 -2.548) 5.919 1.934 ( -5.756 12.624 -5.093) 14.779 2.201 ( -2.894 12.593 1.139) 12.971 2.442 ( 4.663 -2.560 1.131) 5.438 3.086 ( 1.402 -2.620 -2.448) 3.850 3.087 ( 1.576 -2.772 -7.775) 8.404 5.754 ( -0.259 -0.576 58.455) 58.458 6.513 ( 0.345 0.254 -46.452) 46.454 6.702 ( -0.193 2.104 -42.728) 42.780 13.216 ( -0.094 -0.174 26.501) 26.502 13.229 ( 0.009 -0.123 25.895) 25.895 16.984 ( -0.035 -0.131 27.990) 27.990 54.431 ( -1.068 -1.808 -0.075) 2.101 ======================= Grid point 425 (89/136) ======================= q-point: ( 0.27 0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.382 -1.347 1.349) 1.944 1.225 ( 2.066 -2.303 -1.545) 3.458 1.678 ( 7.113 5.018 1.177) 8.784 1.914 ( -6.049 7.443 -7.731) 12.319 2.330 ( 2.397 11.212 2.646) 11.766 2.491 ( 3.046 -0.366 3.194) 4.429 3.030 ( -0.100 -5.665 -7.078) 9.066 3.103 ( 0.076 -2.420 -2.967) 3.830 5.747 ( -0.180 -0.290 58.819) 58.820 6.522 ( -0.390 1.541 -46.707) 46.734 6.712 ( 0.588 -0.317 -42.535) 42.540 13.213 ( -0.124 -0.038 26.424) 26.424 13.227 ( 0.022 -0.227 25.754) 25.755 16.983 ( -0.032 -0.082 28.207) 28.208 54.400 ( -0.837 -1.125 -0.855) 1.642 ======================= Grid point 426 (90/136) ======================= q-point: ( 0.36 0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.246 -0.742 0.613) 0.993 1.206 ( -0.264 -2.920 -2.725) 4.003 1.731 ( -9.355 9.171 -3.062) 13.453 1.992 ( 7.499 5.283 -0.095) 9.174 2.408 ( 1.868 -5.144 2.297) 5.935 2.592 ( 4.243 10.014 -0.510) 10.887 2.961 ( -3.069 -5.416 -5.668) 8.419 3.054 ( -0.926 -3.266 -1.911) 3.896 5.743 ( -0.075 -0.092 59.032) 59.032 6.527 ( -1.378 2.529 -46.926) 47.015 6.720 ( 1.834 -2.122 -42.652) 42.744 13.212 ( -0.111 0.095 26.360) 26.361 13.225 ( 0.073 -0.268 25.717) 25.718 16.982 ( -0.021 -0.038 28.336) 28.336 54.382 ( -0.248 -0.466 -1.290) 1.394 ======================= Grid point 427 (91/136) ======================= q-point: (-0.55 0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -0.321 -0.449 0.327) 0.641 1.181 ( -0.459 -0.775 -2.443) 2.604 1.634 ( -10.896 8.288 -2.373) 13.894 2.161 ( 4.844 4.396 0.027) 6.541 2.341 ( -0.106 -8.513 1.940) 8.732 2.771 ( -2.524 3.212 -0.571) 4.125 2.795 ( -0.805 -2.217 -4.608) 5.177 3.043 ( 1.177 -0.402 -3.340) 3.564 5.742 ( 0.073 0.023 59.043) 59.043 6.525 ( -1.633 2.309 -46.906) 46.991 6.731 ( 1.945 -2.570 -42.681) 42.803 13.212 ( -0.035 0.151 26.350) 26.350 13.225 ( 0.139 -0.200 25.751) 25.752 16.981 ( 0.013 0.002 28.339) 28.339 54.383 ( 0.546 -0.019 -1.292) 1.403 ======================= Grid point 428 (92/136) ======================= q-point: (-0.45 0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -0.070 0.448 -0.083) 0.461 1.167 ( -2.442 2.730 0.186) 3.668 1.551 ( -7.019 6.781 -1.206) 9.833 2.136 ( -3.043 -10.446 -6.796) 12.828 2.345 ( 2.411 2.253 5.177) 6.140 2.511 ( -13.193 -5.610 1.960) 14.469 2.960 ( 6.785 4.247 -6.488) 10.304 3.067 ( 0.232 2.084 -3.638) 4.199 5.746 ( 0.312 0.079 58.838) 58.838 6.519 ( -1.115 1.265 -46.665) 46.695 6.729 ( 0.430 -2.128 -42.594) 42.649 13.213 ( 0.088 0.101 26.406) 26.406 13.226 ( 0.158 -0.051 25.812) 25.812 16.982 ( 0.071 0.031 28.213) 28.213 54.400 ( 1.403 0.135 -0.859) 1.650 ======================= Grid point 436 (93/136) ======================= q-point: ( 0.27 0.27 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.299 0.078 0.286) 0.421 1.184 ( -0.027 -1.794 -2.373) 2.975 1.795 ( 11.680 6.528 -0.644) 13.396 2.065 ( -9.076 7.225 -5.343) 12.772 2.319 ( 1.401 -6.801 5.119) 8.627 2.662 ( 0.695 12.084 -0.256) 12.107 2.909 ( 2.326 -6.104 -5.834) 8.758 3.043 ( -1.777 -3.586 -1.629) 4.321 5.743 ( -0.050 -0.116 59.026) 59.027 6.557 ( 1.358 1.946 -46.371) 46.431 6.692 ( -1.521 -1.618 -43.564) 43.621 13.214 ( 0.028 0.056 26.250) 26.250 13.223 ( -0.095 -0.216 25.829) 25.830 16.981 ( -0.010 -0.037 28.353) 28.353 54.382 ( -0.359 -0.610 -1.289) 1.471 ======================= Grid point 437 (94/136) ======================= q-point: ( 0.36 0.27 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.288 0.491 -0.625) 0.846 1.164 ( 0.516 -1.418 -1.889) 2.418 1.913 ( -10.096 8.802 -2.857) 13.695 2.085 ( 7.600 2.301 -1.949) 8.176 2.253 ( 0.564 -7.917 4.108) 8.938 2.771 ( 1.795 5.335 -5.262) 7.705 2.881 ( -5.124 -0.854 -0.960) 5.283 2.984 ( 2.938 -3.625 -0.989) 4.769 5.742 ( 0.005 -0.016 59.096) 59.096 6.584 ( -1.915 3.073 -46.023) 46.166 6.666 ( 2.026 -3.099 -44.280) 44.435 13.215 ( -0.104 0.188 26.145) 26.146 13.220 ( 0.133 -0.249 25.891) 25.893 16.981 ( 0.002 -0.009 28.406) 28.406 54.376 ( 0.090 -0.153 -1.438) 1.449 ======================= Grid point 532 (95/136) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 0.000 13.360) 13.360 1.006 ( 0.000 0.000 13.360) 13.360 1.668 ( -0.000 0.000 6.249) 6.249 1.856 ( 0.000 0.000 -17.177) 17.177 1.856 ( 0.000 0.000 -17.177) 17.177 1.877 ( 0.000 0.000 -1.290) 1.290 3.062 ( 0.000 0.000 -0.245) 0.245 3.062 ( 0.000 0.000 -0.245) 0.245 5.834 ( 0.000 0.000 -24.671) 24.671 5.834 ( 0.000 -0.000 -24.671) 24.671 6.619 ( 0.000 0.000 27.948) 27.948 13.608 ( 0.000 -0.000 13.255) 13.255 13.608 ( 0.000 -0.000 13.255) 13.255 17.441 ( -0.000 0.000 17.945) 17.945 54.594 ( 0.000 0.000 1.683) 1.683 ======================= Grid point 533 (96/136) ======================= q-point: ( 0.09 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.758 2.170 11.519) 12.309 1.114 ( 5.235 3.022 10.532) 12.143 1.643 ( -1.038 -0.599 3.319) 3.529 1.776 ( -2.835 -1.637 -14.468) 14.834 1.781 ( -4.540 -2.621 -2.579) 5.842 2.074 ( 10.134 5.851 -12.186) 16.895 3.044 ( -0.393 -0.227 0.306) 0.547 3.081 ( 0.513 0.296 -1.594) 1.700 5.833 ( -0.143 -0.083 -24.693) 24.693 5.870 ( 3.012 1.739 -23.859) 24.111 6.616 ( -0.264 -0.153 27.920) 27.921 13.607 ( -0.126 -0.073 13.251) 13.252 13.607 ( -0.097 -0.056 13.185) 13.185 17.442 ( 0.016 0.009 17.981) 17.981 54.574 ( -1.722 -0.994 1.458) 2.466 ======================= Grid point 534 (97/136) ======================= q-point: ( 0.18 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.198 3.578 5.735) 9.171 1.224 ( 3.998 2.308 4.373) 6.359 1.634 ( -2.188 -1.263 -5.201) 5.782 1.688 ( -0.238 -0.138 7.237) 7.242 1.739 ( -0.103 -0.059 -8.204) 8.205 2.300 ( 9.558 5.518 -9.116) 14.315 3.043 ( 0.163 0.094 -0.945) 0.964 3.083 ( -0.364 -0.210 -2.979) 3.008 5.825 ( -0.582 -0.336 -24.684) 24.693 5.958 ( 4.471 2.581 -22.004) 22.601 6.607 ( -0.453 -0.261 27.877) 27.882 13.603 ( -0.221 -0.127 13.235) 13.238 13.604 ( -0.164 -0.095 13.005) 13.006 17.442 ( 0.043 0.025 18.076) 18.076 54.521 ( -2.773 -1.601 0.875) 3.320 ======================= Grid point 535 (98/136) ======================= q-point: ( 0.27 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 2.193 1.266 2.588) 3.621 1.277 ( 0.524 0.302 -3.539) 3.591 1.524 ( -5.262 -3.038 -5.138) 7.957 1.782 ( 3.812 2.201 0.092) 4.403 1.824 ( 10.006 5.777 6.001) 13.020 2.493 ( 7.251 4.186 -3.827) 9.206 3.042 ( -0.386 -0.223 -3.629) 3.656 3.064 ( -1.339 -0.773 -4.204) 4.479 5.807 ( -1.049 -0.606 -24.833) 24.863 6.059 ( 4.246 2.451 -20.191) 20.778 6.596 ( -0.530 -0.306 27.935) 27.942 13.597 ( -0.253 -0.146 13.219) 13.222 13.600 ( -0.189 -0.109 12.787) 12.788 17.443 ( 0.061 0.036 18.204) 18.204 54.456 ( -2.836 -1.637 0.152) 3.278 ======================= Grid point 536 (99/136) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -0.409 -0.236 2.955) 2.993 1.255 ( -2.150 -1.242 -6.853) 7.289 1.420 ( -3.793 -2.190 -5.103) 6.725 1.895 ( 5.797 3.347 3.965) 7.780 2.090 ( 12.596 7.272 2.432) 14.746 2.615 ( 3.424 1.977 1.609) 4.269 3.017 ( -2.080 -1.201 -5.978) 6.442 3.025 ( -2.063 -1.191 -5.088) 5.617 5.781 ( -1.060 -0.612 -25.185) 25.215 6.142 ( 3.066 1.770 -19.385) 19.706 6.584 ( -0.459 -0.265 28.220) 28.225 13.592 ( -0.207 -0.120 13.213) 13.215 13.596 ( -0.160 -0.092 12.611) 12.612 17.445 ( 0.048 0.028 18.332) 18.332 54.400 ( -2.032 -1.173 -0.477) 2.394 ======================= Grid point 537 (100/136) ======================= q-point: ( 0.45 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -3.432 -1.981 -5.637) 6.890 1.225 ( -1.221 -0.705 3.139) 3.441 1.359 ( -1.533 -0.885 -4.053) 4.423 2.025 ( 5.276 3.046 3.204) 6.883 2.355 ( 9.701 5.601 -1.509) 11.303 2.653 ( 0.644 0.372 4.470) 4.531 2.940 ( -4.862 -2.807 -5.163) 7.627 2.976 ( -2.087 -1.205 -5.269) 5.794 5.764 ( -0.413 -0.239 -25.516) 25.520 6.194 ( 1.490 0.860 -19.631) 19.707 6.577 ( -0.181 -0.104 28.578) 28.579 13.589 ( -0.089 -0.051 13.220) 13.220 13.593 ( -0.073 -0.042 12.531) 12.531 17.445 ( 0.005 0.003 18.423) 18.423 54.368 ( -0.720 -0.416 -0.841) 1.182 ======================= Grid point 538 (101/136) ======================= q-point: (-0.45 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -3.849 -2.222 -2.140) 4.933 1.204 ( -0.337 -0.195 3.528) 3.549 1.346 ( 0.197 0.114 -2.935) 2.944 2.121 ( 2.985 1.723 -0.486) 3.481 2.435 ( -3.257 -1.881 -4.666) 5.993 2.730 ( 6.531 3.771 3.641) 8.375 2.793 ( -7.823 -4.517 -1.686) 9.189 2.938 ( -1.092 -0.630 -4.171) 4.357 5.765 ( 0.505 0.291 -25.529) 25.536 6.207 ( -0.469 -0.271 -20.058) 20.066 6.577 ( 0.221 0.128 28.489) 28.490 13.588 ( 0.065 0.038 13.230) 13.230 13.593 ( 0.048 0.028 12.556) 12.556 17.445 ( -0.040 -0.023 18.442) 18.442 54.368 ( 0.741 0.428 -0.852) 1.207 ======================= Grid point 539 (102/136) ======================= q-point: (-0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -3.478 -2.008 2.483) 4.722 1.220 ( 1.797 1.037 4.552) 5.003 1.363 ( 1.217 0.702 -2.970) 3.285 2.153 ( -0.117 -0.068 -6.023) 6.024 2.283 ( -9.099 -5.253 -6.101) 12.150 2.572 ( -10.573 -6.104 3.341) 12.657 2.899 ( 6.740 3.891 -0.809) 7.824 2.931 ( 0.491 0.283 -1.864) 1.948 5.784 ( 1.052 0.607 -25.184) 25.214 6.171 ( -2.732 -1.577 -20.351) 20.594 6.586 ( 0.479 0.276 27.980) 27.985 13.591 ( 0.198 0.114 13.235) 13.237 13.595 ( 0.156 0.090 12.670) 12.671 17.444 ( -0.058 -0.034 18.375) 18.375 54.400 ( 2.038 1.176 -0.503) 2.406 ======================= Grid point 540 (103/136) ======================= q-point: (-0.27 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -2.336 -1.349 7.324) 7.805 1.285 ( 3.759 2.170 5.232) 6.798 1.392 ( 1.066 0.615 -3.982) 4.167 2.052 ( -10.622 -6.133 -3.100) 12.651 2.120 ( -2.593 -1.497 -11.463) 11.848 2.332 ( -10.276 -5.933 1.457) 11.955 2.956 ( 1.536 0.887 0.210) 1.787 3.022 ( 4.027 2.325 -2.303) 5.189 5.807 ( 0.958 0.553 -24.749) 24.774 6.086 ( -4.634 -2.675 -21.160) 21.826 6.597 ( 0.508 0.293 27.725) 27.731 13.597 ( 0.260 0.150 13.235) 13.238 13.600 ( 0.205 0.118 12.843) 12.846 17.443 ( -0.046 -0.026 18.243) 18.243 54.456 ( 2.826 1.632 0.128) 3.266 ======================= Grid point 541 (104/136) ======================= q-point: (-0.18 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.491 -0.283 11.358) 11.372 1.328 ( -3.352 -1.935 6.454) 7.525 1.431 ( 4.704 2.716 -5.367) 7.636 1.852 ( -5.861 -3.384 3.031) 7.416 2.045 ( -3.896 -2.249 -15.368) 16.013 2.121 ( -8.274 -4.777 -4.460) 10.544 2.994 ( 1.742 1.006 1.050) 2.269 3.081 ( 1.272 0.734 -2.625) 3.008 5.824 ( 0.517 0.298 -24.525) 24.532 5.972 ( -5.079 -2.932 -22.599) 23.348 6.608 ( 0.424 0.245 27.794) 27.798 13.603 ( 0.234 0.135 13.238) 13.241 13.604 ( 0.179 0.104 13.037) 13.038 17.442 ( -0.023 -0.013 18.095) 18.095 54.521 ( 2.761 1.594 0.864) 3.303 ======================= Grid point 542 (105/136) ======================= q-point: (-0.09 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 1.863 1.076 13.566) 13.735 1.165 ( -8.831 -5.098 9.391) 13.862 1.576 ( 6.951 4.013 -2.310) 8.352 1.792 ( -0.350 -0.202 1.374) 1.432 1.951 ( -4.308 -2.487 -17.338) 18.038 1.965 ( -5.376 -3.104 -8.173) 10.263 3.032 ( 1.529 0.883 0.765) 1.924 3.085 ( -0.679 -0.392 -1.694) 1.867 5.832 ( 0.174 0.101 -24.560) 24.561 5.873 ( -3.329 -1.922 -24.064) 24.369 6.616 ( 0.254 0.147 27.908) 27.910 13.607 ( 0.136 0.078 13.247) 13.248 13.607 ( 0.099 0.057 13.194) 13.195 17.441 ( -0.008 -0.005 17.984) 17.984 54.574 ( 1.717 0.991 1.456) 2.460 ======================= Grid point 544 (106/136) ======================= q-point: ( 0.09 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 7.448 -0.899 10.035) 12.529 1.267 ( 0.562 8.301 6.002) 10.260 1.522 ( 3.017 -7.482 -2.904) 8.574 1.755 ( -5.714 0.932 -0.355) 5.800 1.892 ( -5.453 9.529 -6.950) 12.994 2.182 ( 10.028 5.210 -10.476) 15.410 3.023 ( 1.010 -1.524 0.328) 1.858 3.086 ( -0.316 -0.359 -2.582) 2.626 5.830 ( -0.042 -0.222 -24.556) 24.557 5.934 ( 2.032 4.539 -22.834) 23.369 6.610 ( -0.245 -0.392 27.858) 27.862 13.604 ( -0.104 -0.212 13.234) 13.236 13.605 ( -0.091 -0.160 13.079) 13.080 17.442 ( 0.027 0.021 18.053) 18.053 54.538 ( -1.494 -2.573 1.052) 3.155 ======================= Grid point 545 (107/136) ======================= q-point: ( 0.18 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 6.999 -1.775 2.756) 7.729 1.325 ( -0.570 3.031 3.266) 4.492 1.553 ( 7.948 -4.391 -0.156) 9.082 1.651 ( -7.199 2.591 -6.454) 10.010 1.951 ( -1.743 14.285 2.260) 14.567 2.389 ( 9.071 3.530 -6.204) 11.543 3.027 ( 0.683 -1.836 -2.364) 3.070 3.070 ( -0.329 -1.133 -3.090) 3.308 5.823 ( -0.772 0.079 -24.641) 24.653 6.019 ( 3.126 3.378 -21.099) 21.595 6.600 ( -0.402 -0.426 27.868) 27.874 13.599 ( -0.181 -0.224 13.212) 13.215 13.601 ( -0.136 -0.187 12.889) 12.891 17.443 ( 0.054 0.040 18.166) 18.166 54.479 ( -2.219 -2.536 0.405) 3.394 ======================= Grid point 546 (108/136) ======================= q-point: ( 0.27 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 2.685 -3.577 -2.136) 4.956 1.310 ( -1.762 -1.253 1.843) 2.841 1.548 ( -7.942 5.852 -6.965) 12.076 1.727 ( 12.427 -0.842 1.860) 12.594 2.101 ( 1.969 15.339 3.939) 15.958 2.547 ( 6.392 1.339 -0.568) 6.555 2.992 ( -0.744 -4.497 -5.890) 7.448 3.062 ( -0.613 0.139 -3.408) 3.466 5.806 ( -1.515 0.607 -24.922) 24.975 6.098 ( 3.316 1.227 -19.953) 20.264 6.589 ( -0.436 -0.374 28.071) 28.076 13.594 ( -0.194 -0.190 13.192) 13.194 13.597 ( -0.135 -0.183 12.704) 12.706 17.444 ( 0.056 0.050 18.294) 18.294 54.420 ( -2.039 -1.939 -0.255) 2.825 ======================= Grid point 547 (109/136) ======================= q-point: ( 0.36 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.679 -3.627 -3.242) 4.912 1.259 ( -1.802 -2.319 1.475) 3.286 1.478 ( -7.820 7.255 -5.960) 12.220 1.931 ( 9.877 2.308 3.041) 10.589 2.301 ( 5.308 11.702 1.154) 12.901 2.620 ( 2.305 -1.662 3.499) 4.508 2.932 ( -0.604 -4.853 -6.888) 8.448 3.033 ( -3.013 -0.035 -3.920) 4.944 5.788 ( -1.632 1.260 -25.296) 25.379 6.153 ( 2.969 -0.869 -19.871) 20.110 6.580 ( -0.303 -0.204 28.442) 28.445 13.590 ( -0.128 -0.117 13.184) 13.185 13.594 ( -0.078 -0.143 12.587) 12.588 17.445 ( 0.021 0.041 18.403) 18.403 54.377 ( -1.158 -1.055 -0.733) 1.730 ======================= Grid point 548 (110/136) ======================= q-point: ( 0.45 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -1.073 -2.327 -2.939) 3.899 1.216 ( -0.823 -1.368 2.288) 2.790 1.426 ( -6.345 6.723 -3.425) 9.858 2.086 ( 4.732 3.262 0.932) 5.822 2.449 ( 0.686 1.850 -1.799) 2.670 2.642 ( 5.131 -0.239 2.183) 5.581 2.859 ( -4.455 -4.105 -2.959) 6.742 2.976 ( -2.716 0.419 -3.651) 4.570 5.779 ( -1.021 1.799 -25.467) 25.551 6.180 ( 1.988 -2.289 -20.316) 20.541 6.576 ( 0.008 0.023 28.620) 28.620 13.588 ( 0.001 -0.025 13.188) 13.189 13.592 ( 0.027 -0.074 12.564) 12.564 17.446 ( -0.034 0.021 18.458) 18.458 54.362 ( 0.118 -0.183 -0.913) 0.938 ======================= Grid point 550 (111/136) ======================= q-point: (-0.45 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -2.981 -0.141 -0.981) 3.141 1.211 ( 0.830 0.627 4.206) 4.333 1.398 ( -3.667 4.992 -2.213) 6.578 2.135 ( -0.341 -2.321 -5.171) 5.678 2.384 ( -4.934 -1.384 -1.611) 5.372 2.682 ( -9.789 -6.290 1.822) 11.778 2.789 ( 8.391 2.125 -2.235) 8.939 2.964 ( -0.956 2.923 -1.849) 3.588 5.788 ( -0.193 1.911 -25.265) 25.338 6.172 ( 0.032 -2.963 -20.545) 20.757 6.580 ( 0.366 0.157 28.309) 28.312 13.589 ( 0.146 0.054 13.197) 13.198 13.593 ( 0.145 -0.002 12.626) 12.627 17.445 ( -0.073 0.006 18.431) 18.431 54.377 ( 1.509 0.473 -0.750) 1.750 ======================= Grid point 551 (112/136) ======================= q-point: (-0.36 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -4.107 2.411 2.717) 5.483 1.257 ( 2.580 2.612 6.083) 7.105 1.399 ( -1.019 3.191 -3.104) 4.567 2.025 ( -3.596 -11.195 -9.207) 14.934 2.296 ( -8.653 4.560 -4.031) 10.579 2.436 ( -9.694 -7.458 3.723) 12.785 2.925 ( 4.990 1.334 -3.197) 6.074 2.996 ( 1.068 3.500 -0.523) 3.696 5.806 ( 0.276 1.472 -24.848) 24.893 6.122 ( -2.561 -2.985 -20.783) 21.152 6.590 ( 0.556 0.155 27.888) 27.894 13.594 ( 0.254 0.092 13.206) 13.209 13.597 ( 0.225 0.044 12.753) 12.755 17.444 ( -0.077 0.004 18.327) 18.327 54.420 ( 2.702 0.780 -0.275) 2.826 ======================= Grid point 552 (113/136) ======================= q-point: (-0.27 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -4.014 4.898 6.923) 9.382 1.332 ( 2.005 1.671 7.216) 7.673 1.421 ( 0.281 3.383 -5.304) 6.297 1.846 ( -3.028 -11.136 -6.076) 13.042 2.110 ( -10.618 -5.934 -1.672) 12.278 2.280 ( -7.828 3.469 -5.571) 10.215 2.988 ( 1.232 2.188 -0.486) 2.557 3.056 ( 2.444 1.143 -2.578) 3.731 5.822 ( 0.303 0.701 -24.551) 24.563 6.033 ( -4.646 -2.218 -21.593) 22.198 6.601 ( 0.561 0.086 27.780) 27.785 13.599 ( 0.285 0.076 13.218) 13.221 13.601 ( 0.237 0.044 12.917) 12.919 17.442 ( -0.055 0.010 18.183) 18.183 54.479 ( 3.302 0.632 0.395) 3.385 ======================= Grid point 557 (114/136) ======================= q-point: ( 0.18 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 3.942 -0.614 -0.163) 3.993 1.302 ( -0.443 -3.809 5.096) 6.377 1.512 ( 9.911 0.031 0.410) 9.920 1.785 ( -8.881 9.648 -9.676) 16.296 2.250 ( -0.488 15.730 3.541) 16.131 2.435 ( 7.677 1.042 -2.050) 8.014 2.958 ( -0.887 -5.203 -4.932) 7.224 3.048 ( 1.506 -1.035 -1.491) 2.358 5.826 ( 0.157 0.154 -24.655) 24.656 6.078 ( 0.528 2.446 -20.800) 20.950 6.591 ( -0.310 -0.481 27.966) 27.972 13.595 ( -0.124 -0.247 13.170) 13.173 13.597 ( -0.115 -0.226 12.783) 12.785 17.444 ( 0.060 0.060 18.296) 18.296 54.428 ( -1.485 -2.547 -0.174) 2.953 ======================= Grid point 558 (115/136) ======================= q-point: ( 0.27 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 1.079 -1.429 -2.410) 3.003 1.249 ( -1.058 -3.854 2.243) 4.583 1.696 ( -0.798 6.736 -1.309) 6.908 1.770 ( 5.027 6.271 -4.296) 9.114 2.388 ( -0.060 12.883 3.226) 13.281 2.545 ( 4.680 -1.156 2.448) 5.407 2.886 ( -0.251 -5.752 -7.285) 9.285 3.056 ( -0.175 -0.982 -2.129) 2.351 5.829 ( -0.844 1.720 -24.913) 24.986 6.099 ( 1.306 -1.113 -20.771) 20.842 6.582 ( -0.275 -0.306 28.331) 28.334 13.591 ( -0.119 -0.165 13.121) 13.122 13.593 ( -0.088 -0.198 12.687) 12.689 17.445 ( 0.046 0.062 18.406) 18.406 54.384 ( -1.167 -1.584 -0.656) 2.074 ======================= Grid point 559 (116/136) ======================= q-point: ( 0.36 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.078 -0.791 -2.195) 2.334 1.201 ( -0.384 -2.977 1.159) 3.217 1.656 ( -9.528 10.267 -4.286) 14.648 1.993 ( 10.262 3.568 0.621) 10.883 2.465 ( -0.616 -0.401 3.643) 3.716 2.580 ( 1.941 2.339 -1.291) 3.302 2.861 ( 0.669 -1.808 -4.362) 4.769 3.016 ( -2.397 -1.755 -1.975) 3.567 5.830 ( -1.811 3.091 -25.101) 25.355 6.107 ( 2.541 -3.693 -21.265) 21.732 6.577 ( -0.115 -0.075 28.607) 28.607 13.588 ( -0.049 -0.066 13.092) 13.092 13.591 ( -0.003 -0.142 12.651) 12.652 17.446 ( -0.003 0.047 18.480) 18.480 54.360 ( -0.354 -0.655 -0.928) 1.189 ======================= Grid point 560 (117/136) ======================= q-point: (-0.55 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.857 -0.063 -1.885) 2.072 1.188 ( 1.405 -1.080 1.763) 2.500 1.593 ( -9.388 9.899 -1.527) 13.727 2.110 ( 0.868 -3.003 -4.461) 5.447 2.411 ( -0.037 -2.337 4.854) 5.387 2.681 ( 5.343 2.257 -5.801) 8.203 2.787 ( -7.263 -2.646 0.710) 7.763 2.994 ( 0.485 1.371 -1.591) 2.156 5.829 ( -1.828 3.010 -25.042) 25.289 6.114 ( 2.596 -3.989 -21.515) 22.035 6.577 ( 0.141 0.060 28.578) 28.579 13.588 ( 0.070 0.011 13.094) 13.094 13.591 ( 0.111 -0.067 12.664) 12.664 17.446 ( -0.058 0.027 18.488) 18.488 54.360 ( 0.755 -0.022 -0.932) 1.200 ======================= Grid point 561 (118/136) ======================= q-point: (-0.45 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -1.208 1.161 -1.566) 2.294 1.228 ( 3.109 1.048 3.578) 4.854 1.538 ( -7.899 9.038 0.408) 12.010 1.984 ( -4.521 -11.655 -8.753) 15.261 2.430 ( -1.020 4.512 2.990) 5.508 2.546 ( -11.935 -7.039 1.943) 13.992 2.834 ( 6.722 2.520 -5.818) 9.240 3.024 ( 0.209 2.657 -0.960) 2.833 5.828 ( -1.023 1.642 -24.831) 24.906 6.110 ( 0.582 -2.627 -21.165) 21.335 6.582 ( 0.418 0.054 28.271) 28.274 13.590 ( 0.195 0.039 13.125) 13.127 13.593 ( 0.210 -0.004 12.708) 12.710 17.445 ( -0.086 0.019 18.419) 18.419 54.385 ( 1.961 0.202 -0.664) 2.080 ======================= Grid point 569 (119/136) ======================= q-point: ( 0.27 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.516 0.336 -1.633) 1.745 1.182 ( -0.974 -2.708 1.124) 3.089 1.788 ( 11.854 3.963 0.304) 12.502 1.948 ( -6.748 9.406 -6.179) 13.122 2.428 ( -0.252 -6.188 6.022) 8.638 2.639 ( -1.736 6.575 -2.681) 7.310 2.810 ( 3.743 -0.037 -3.848) 5.368 3.019 ( -0.676 -2.818 -0.893) 3.033 5.871 ( 1.527 2.389 -24.674) 24.836 6.059 ( -1.954 -2.706 -22.133) 22.383 6.578 ( -0.094 -0.151 28.569) 28.570 13.588 ( -0.043 -0.082 13.020) 13.020 13.590 ( -0.073 -0.137 12.732) 12.733 17.447 ( 0.036 0.049 18.495) 18.496 54.360 ( -0.498 -0.854 -0.929) 1.357 ======================= Grid point 570 (120/136) ======================= q-point: ( 0.36 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -0.460 0.788 -1.059) 1.399 1.153 ( 0.802 -1.771 0.242) 1.959 1.858 ( -8.760 9.621 -2.562) 13.262 2.031 ( 5.726 -1.655 -2.911) 6.634 2.347 ( 1.338 -5.441 5.115) 7.587 2.664 ( 0.251 2.092 -5.440) 5.834 2.873 ( -2.534 2.739 -0.071) 3.732 2.969 ( 1.279 -2.659 -0.579) 3.007 5.905 ( -2.495 4.162 -24.389) 24.868 6.020 ( 2.853 -4.666 -22.884) 23.528 6.576 ( 0.007 -0.009 28.656) 28.656 13.587 ( -0.006 0.009 12.954) 12.954 13.589 ( 0.048 -0.086 12.776) 12.776 17.447 ( -0.015 0.023 18.528) 18.528 54.352 ( 0.124 -0.212 -1.022) 1.051 ======================= Grid point 665 (121/136) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 0.000 -0.000) 0.000 1.186 ( -0.000 -0.000 -0.000) 0.000 1.632 ( 0.000 -0.000 0.000) 0.000 1.632 ( -0.000 -0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 -0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 -0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 13.735 ( 0.000 0.000 0.000) 0.000 13.735 ( 0.000 -0.000 0.000) 0.000 17.620 ( 0.000 -0.000 0.000) 0.000 54.610 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 667 (122/136) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.985 -0.569 -7.943) 8.025 1.214 ( 2.281 1.317 7.696) 8.134 1.557 ( -3.308 -1.910 -6.243) 7.319 1.672 ( 3.375 1.948 7.877) 8.788 1.829 ( -0.882 -0.509 4.491) 4.605 1.894 ( 9.223 5.325 -6.031) 12.239 3.052 ( -0.648 -0.374 -1.355) 1.548 3.058 ( -0.194 -0.112 1.142) 1.163 5.596 ( -0.128 -0.074 -0.022) 0.150 5.642 ( 3.755 2.168 0.094) 4.337 6.880 ( -0.255 -0.147 0.001) 0.295 13.733 ( -0.154 -0.089 0.006) 0.178 13.733 ( -0.136 -0.079 -0.008) 0.157 17.621 ( 0.042 0.024 -0.002) 0.048 54.588 ( -1.910 -1.103 0.001) 2.205 ======================= Grid point 669 (123/136) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -1.100 -0.635 -10.915) 10.988 1.267 ( 1.856 1.072 7.908) 8.193 1.497 ( -2.657 -1.534 -7.914) 8.488 1.772 ( 5.225 3.016 10.996) 12.542 1.825 ( 2.065 1.192 5.704) 6.182 2.140 ( 11.671 6.738 -6.329) 14.888 3.029 ( -1.369 -0.790 -2.488) 2.948 3.045 ( -1.037 -0.599 1.084) 1.615 5.589 ( -0.575 -0.332 0.004) 0.664 5.752 ( 5.547 3.203 0.426) 6.420 6.872 ( -0.418 -0.241 0.007) 0.482 13.728 ( -0.260 -0.150 0.004) 0.301 13.729 ( -0.233 -0.134 -0.017) 0.269 17.622 ( 0.085 0.049 -0.011) 0.098 54.530 ( -3.073 -1.774 0.007) 3.549 ======================= Grid point 671 (124/136) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -0.781 -0.451 -10.002) 10.043 1.291 ( 0.391 0.226 3.504) 3.533 1.418 ( -4.157 -2.400 -5.634) 7.402 1.897 ( 5.551 3.205 10.476) 12.282 1.948 ( 8.381 4.839 6.701) 11.771 2.401 ( 11.037 6.372 -5.019) 13.697 2.991 ( -1.996 -1.152 -3.141) 3.896 3.005 ( -2.656 -1.533 -0.455) 3.100 5.569 ( -1.145 -0.661 0.063) 1.324 5.875 ( 4.995 2.884 0.811) 5.825 6.862 ( -0.449 -0.259 0.015) 0.518 13.722 ( -0.287 -0.165 -0.005) 0.331 13.723 ( -0.259 -0.150 -0.023) 0.300 17.625 ( 0.112 0.065 -0.024) 0.132 54.457 ( -3.144 -1.815 0.014) 3.630 ======================= Grid point 673 (125/136) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.420 -0.243 -6.860) 6.877 1.293 ( -0.041 -0.024 0.429) 0.431 1.328 ( -3.416 -1.972 -2.780) 4.826 2.013 ( 4.434 2.560 7.666) 9.219 2.166 ( 10.090 5.826 5.464) 12.869 2.619 ( 7.774 4.488 -1.285) 9.068 2.925 ( -4.292 -2.478 -3.296) 5.952 2.944 ( -2.034 -1.175 -2.893) 3.727 5.541 ( -1.246 -0.720 0.092) 1.442 5.967 ( 3.100 1.790 0.854) 3.680 6.853 ( -0.347 -0.201 0.015) 0.401 13.716 ( -0.221 -0.128 -0.010) 0.256 13.718 ( -0.202 -0.117 -0.021) 0.234 17.627 ( 0.100 0.058 -0.027) 0.118 54.395 ( -2.260 -1.305 0.016) 2.609 ======================= Grid point 675 (126/136) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.127 -0.073 -2.436) 2.441 1.273 ( -1.240 -0.716 -1.807) 2.305 1.293 ( -0.050 -0.029 0.828) 0.830 2.085 ( 1.761 1.017 2.896) 3.539 2.363 ( 5.936 3.427 2.343) 7.244 2.726 ( 1.165 0.673 3.085) 3.366 2.840 ( -1.967 -1.136 -5.154) 5.632 2.908 ( -0.923 -0.533 -1.252) 1.644 5.519 ( -0.549 -0.317 0.044) 0.635 6.013 ( 0.996 0.575 0.371) 1.208 6.847 ( -0.132 -0.076 0.006) 0.152 13.712 ( -0.083 -0.048 -0.005) 0.096 13.714 ( -0.076 -0.044 -0.009) 0.088 17.629 ( 0.040 0.023 -0.012) 0.048 54.359 ( -0.811 -0.468 0.007) 0.937 ======================= Grid point 689 (127/136) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.932 -1.614 -0.000) 1.864 1.270 ( 2.207 3.823 0.000) 4.415 1.534 ( -0.215 -0.372 0.000) 0.429 1.652 ( -1.705 -2.953 0.000) 3.410 1.904 ( 3.879 6.719 -0.000) 7.758 2.043 ( 5.772 9.998 0.000) 11.544 3.043 ( -0.329 -0.570 -0.000) 0.658 3.045 ( -0.746 -1.293 0.000) 1.493 5.595 ( -0.090 -0.155 0.000) 0.180 5.716 ( 2.893 5.011 0.000) 5.787 6.875 ( -0.222 -0.385 0.000) 0.445 13.729 ( -0.137 -0.238 0.000) 0.275 13.730 ( -0.124 -0.215 0.000) 0.248 17.622 ( 0.043 0.075 -0.000) 0.086 54.548 ( -1.652 -2.861 0.000) 3.304 ======================= Grid point 691 (128/136) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -0.428 -1.735 -4.352) 4.705 1.333 ( -0.147 4.421 1.776) 4.767 1.487 ( -6.321 1.067 -8.419) 10.582 1.671 ( 10.260 -5.375 9.714) 15.117 2.047 ( 0.927 13.509 5.984) 14.804 2.270 ( 10.718 6.379 -4.900) 13.401 2.999 ( -2.096 -3.011 -1.163) 3.849 3.032 ( -0.809 -0.181 -0.309) 0.884 5.587 ( -0.865 0.087 0.006) 0.869 5.822 ( 4.205 3.566 0.392) 5.528 6.866 ( -0.342 -0.386 0.007) 0.516 13.724 ( -0.219 -0.251 -0.001) 0.333 13.725 ( -0.196 -0.235 -0.012) 0.306 17.624 ( 0.081 0.099 -0.011) 0.128 54.483 ( -2.453 -2.821 0.006) 3.738 ======================= Grid point 693 (129/136) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.107 -1.424 -4.427) 4.652 1.340 ( -1.808 -1.022 1.298) 2.449 1.397 ( -6.086 5.421 -7.057) 10.780 1.842 ( 12.698 -2.036 8.897) 15.638 2.196 ( 0.974 13.483 5.682) 14.664 2.507 ( 10.360 4.402 -3.372) 11.751 2.915 ( -2.721 -5.666 -1.955) 6.582 3.009 ( -2.349 0.940 -1.880) 3.152 5.568 ( -1.684 0.525 0.028) 1.764 5.915 ( 3.965 0.937 0.714) 4.137 6.856 ( -0.339 -0.297 0.012) 0.451 13.718 ( -0.216 -0.211 -0.007) 0.302 13.719 ( -0.191 -0.209 -0.018) 0.284 17.626 ( 0.089 0.108 -0.021) 0.141 54.417 ( -2.257 -2.159 0.012) 3.124 ======================= Grid point 695 (130/136) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.381 -0.938 -2.566) 2.758 1.277 ( -1.545 -3.160 -1.184) 3.711 1.384 ( -4.850 8.455 -2.267) 10.008 2.019 ( 8.079 0.291 5.953) 10.039 2.341 ( 2.728 9.391 2.620) 10.124 2.675 ( 4.672 0.350 2.147) 5.154 2.817 ( -0.465 -5.159 -4.654) 6.963 2.971 ( -3.568 1.582 -2.217) 4.488 5.545 ( -1.806 1.198 0.028) 2.167 5.971 ( 3.004 -1.563 0.583) 3.436 6.849 ( -0.221 -0.141 0.009) 0.262 13.713 ( -0.128 -0.130 -0.007) 0.182 13.715 ( -0.106 -0.142 -0.013) 0.178 17.629 ( 0.051 0.088 -0.017) 0.103 54.370 ( -1.290 -1.179 0.010) 1.747 ======================= Grid point 697 (131/136) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.393 -0.681 0.000) 0.787 1.247 ( 1.026 -1.777 -0.000) 2.051 1.385 ( -4.907 8.498 0.000) 9.813 2.093 ( 0.305 -0.528 0.000) 0.609 2.432 ( -1.975 3.421 0.000) 3.950 2.664 ( 3.191 -5.528 0.000) 6.383 2.829 ( 0.042 -0.072 -0.000) 0.083 2.937 ( -1.433 2.481 -0.000) 2.865 5.535 ( -1.094 1.896 0.000) 2.189 5.989 ( 1.748 -3.028 0.000) 3.497 6.847 ( -0.011 0.019 0.000) 0.022 13.711 ( 0.020 -0.034 0.000) 0.039 13.713 ( 0.032 -0.056 0.000) 0.064 17.629 ( -0.026 0.045 -0.000) 0.052 54.353 ( 0.120 -0.208 0.000) 0.240 ======================= Grid point 715 (132/136) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -0.506 -0.876 0.000) 1.012 1.347 ( -1.759 -3.046 0.000) 3.518 1.591 ( 2.653 4.596 -0.000) 5.307 1.612 ( 2.266 3.925 0.000) 4.532 2.304 ( 6.628 11.480 -0.000) 13.256 2.393 ( 4.041 6.999 0.000) 8.081 2.911 ( -3.363 -5.825 0.000) 6.726 3.034 ( 0.042 0.073 0.000) 0.084 5.589 ( 0.059 0.102 0.000) 0.117 5.880 ( 1.252 2.169 0.000) 2.504 6.858 ( -0.226 -0.392 0.000) 0.453 13.719 ( -0.158 -0.273 0.000) 0.316 13.720 ( -0.152 -0.264 0.000) 0.305 17.626 ( 0.076 0.132 -0.000) 0.152 54.426 ( -1.637 -2.835 0.000) 3.273 ======================= Grid point 717 (133/136) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.109 -0.185 -0.853) 0.879 1.270 ( -2.120 -4.173 -0.482) 4.706 1.590 ( -6.854 11.965 -5.341) 14.787 1.829 ( 13.692 0.331 6.807) 15.294 2.440 ( -1.640 10.670 1.678) 10.925 2.574 ( 8.676 2.297 -0.016) 8.975 2.786 ( -2.852 -6.530 -1.869) 7.366 3.025 ( -1.506 0.316 -0.936) 1.801 5.590 ( -1.053 1.744 -0.037) 2.038 5.905 ( 1.727 -1.935 0.331) 2.614 6.851 ( -0.192 -0.218 0.004) 0.290 13.714 ( -0.133 -0.188 -0.003) 0.231 13.715 ( -0.121 -0.205 -0.007) 0.238 17.629 ( 0.065 0.121 -0.008) 0.138 54.378 ( -1.290 -1.765 0.005) 2.186 ======================= Grid point 719 (134/136) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.065 0.447 -0.341) 0.565 1.212 ( -0.108 -3.227 -0.377) 3.251 1.593 ( -6.883 12.180 -1.787) 14.103 2.029 ( 7.798 0.216 3.287) 8.465 2.498 ( -0.277 5.569 -3.045) 6.353 2.578 ( -1.778 -7.654 4.054) 8.842 2.806 ( 4.043 2.778 -1.565) 5.149 2.987 ( -2.595 -0.147 -0.798) 2.719 5.589 ( -1.944 3.297 -0.034) 3.828 5.908 ( 2.639 -4.717 0.209) 5.409 6.848 ( -0.085 -0.044 0.002) 0.096 13.711 ( -0.040 -0.088 -0.002) 0.097 13.712 ( -0.019 -0.124 -0.004) 0.126 17.630 ( 0.006 0.085 -0.005) 0.085 54.351 ( -0.396 -0.731 0.003) 0.832 ======================= Grid point 739 (135/136) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.510 0.884 0.000) 1.020 1.196 ( -1.866 -3.231 0.000) 3.731 1.804 ( 3.124 5.412 0.000) 6.249 1.870 ( 4.156 7.198 0.000) 8.311 2.522 ( -4.235 -7.336 0.000) 8.470 2.574 ( 1.502 2.602 -0.000) 3.004 2.775 ( 3.452 5.979 0.000) 6.904 3.010 ( -1.197 -2.073 0.000) 2.394 5.634 ( 1.512 2.618 0.000) 3.023 5.848 ( -2.007 -3.477 0.000) 4.014 6.848 ( -0.057 -0.098 0.000) 0.114 13.711 ( -0.060 -0.105 0.000) 0.121 13.712 ( -0.076 -0.132 0.000) 0.153 17.631 ( 0.048 0.082 -0.000) 0.095 54.351 ( -0.548 -0.950 0.000) 1.097 ======================= Grid point 741 (136/136) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.772 1.337 0.000) 1.544 1.157 ( 1.301 -2.253 0.000) 2.602 1.831 ( -6.364 11.023 0.000) 12.729 1.999 ( 2.378 -4.119 0.000) 4.756 2.411 ( 3.144 -5.445 0.000) 6.287 2.597 ( -1.305 2.261 0.000) 2.610 2.873 ( -1.928 3.339 0.000) 3.856 2.963 ( 1.141 -1.977 0.000) 2.283 5.671 ( -2.697 4.671 0.000) 5.393 5.802 ( 3.156 -5.467 0.000) 6.312 6.847 ( 0.001 -0.001 0.000) 0.002 13.710 ( 0.010 -0.017 0.000) 0.020 13.710 ( 0.036 -0.063 0.000) 0.073 17.632 ( -0.021 0.036 -0.000) 0.041 54.341 ( 0.136 -0.235 0.000) 0.271 =================== 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 3/18150 10.0 61.226 61.226 31.025 -0.000 -0.000 -0.000 3/18150 20.0 24.216 24.216 17.947 -0.000 -0.000 -0.000 3/18150 30.0 14.716 14.716 18.373 -0.000 -0.000 -0.000 3/18150 40.0 10.801 10.801 20.607 -0.000 -0.000 -0.000 3/18150 50.0 8.592 8.592 22.120 -0.000 -0.000 -0.000 3/18150 60.0 7.137 7.137 22.834 -0.000 -0.000 -0.000 3/18150 70.0 6.098 6.098 22.974 -0.000 -0.000 -0.000 3/18150 80.0 5.319 5.319 22.749 -0.000 -0.000 -0.000 3/18150 90.0 4.714 4.714 22.306 -0.000 -0.000 -0.000 3/18150 100.0 4.231 4.231 21.744 -0.000 -0.000 -0.000 3/18150 110.0 3.837 3.837 21.123 -0.000 -0.000 -0.000 3/18150 120.0 3.509 3.509 20.481 -0.000 -0.000 -0.000 3/18150 130.0 3.234 3.234 19.840 -0.000 -0.000 -0.000 3/18150 140.0 3.000 3.000 19.211 -0.000 -0.000 -0.000 3/18150 150.0 2.801 2.801 18.601 -0.000 -0.000 -0.000 3/18150 160.0 2.635 2.635 18.014 -0.000 -0.000 -0.000 3/18150 170.0 2.502 2.502 17.451 -0.000 -0.000 -0.000 3/18150 180.0 2.410 2.410 16.913 -0.000 -0.000 -0.000 3/18150 190.0 2.368 2.368 16.399 -0.000 -0.000 -0.000 3/18150 200.0 2.393 2.393 15.908 -0.000 -0.000 -0.000 3/18150 210.0 2.503 2.503 15.440 -0.000 -0.000 -0.000 3/18150 220.0 2.724 2.724 14.993 -0.000 -0.000 -0.000 3/18150 230.0 3.082 3.082 14.567 -0.000 -0.000 -0.000 3/18150 240.0 3.607 3.607 14.161 -0.000 -0.000 0.000 3/18150 250.0 4.330 4.330 13.773 -0.000 -0.000 0.000 3/18150 260.0 5.280 5.280 13.403 -0.000 -0.000 0.000 3/18150 270.0 6.489 6.489 13.050 -0.000 -0.000 0.000 3/18150 280.0 7.982 7.982 12.712 -0.000 -0.000 0.000 3/18150 290.0 9.784 9.784 12.389 -0.000 -0.000 0.000 3/18150 300.0 11.917 11.917 12.080 -0.000 -0.000 0.000 3/18150 310.0 14.397 14.397 11.785 -0.000 -0.000 0.000 3/18150 320.0 17.239 17.239 11.502 -0.000 -0.000 0.000 3/18150 330.0 20.450 20.450 11.232 -0.000 -0.000 0.000 3/18150 340.0 24.035 24.035 10.972 -0.000 -0.000 0.000 3/18150 350.0 27.996 27.996 10.723 -0.000 -0.000 0.000 3/18150 360.0 32.330 32.330 10.484 -0.000 -0.000 0.000 3/18150 370.0 37.031 37.031 10.255 -0.000 -0.000 0.000 3/18150 380.0 42.089 42.089 10.035 -0.000 -0.000 0.000 3/18150 390.0 47.492 47.492 9.823 -0.000 -0.000 0.000 3/18150 400.0 53.228 53.228 9.620 -0.000 -0.000 0.000 3/18150 410.0 59.280 59.280 9.424 -0.000 -0.000 0.000 3/18150 420.0 65.630 65.630 9.236 -0.000 -0.000 0.000 3/18150 430.0 72.261 72.261 9.054 -0.000 -0.000 0.000 3/18150 440.0 79.152 79.152 8.879 -0.000 -0.000 0.000 3/18150 450.0 86.285 86.285 8.710 -0.000 -0.000 0.000 3/18150 460.0 93.638 93.638 8.548 -0.000 -0.000 0.000 3/18150 470.0 101.192 101.192 8.390 -0.000 -0.000 0.000 3/18150 480.0 108.927 108.927 8.239 -0.000 -0.000 0.000 3/18150 490.0 116.823 116.823 8.092 -0.000 -0.000 0.000 3/18150 500.0 124.860 124.860 7.950 -0.000 -0.000 0.000 3/18150 510.0 133.021 133.021 7.813 -0.000 -0.000 0.000 3/18150 520.0 141.286 141.286 7.681 -0.000 -0.000 0.000 3/18150 530.0 149.640 149.640 7.552 -0.000 -0.000 0.000 3/18150 540.0 158.064 158.064 7.428 -0.000 -0.000 0.000 3/18150 550.0 166.544 166.544 7.308 -0.000 -0.000 0.000 3/18150 560.0 175.064 175.064 7.191 -0.000 -0.000 0.000 3/18150 570.0 183.611 183.611 7.078 -0.000 -0.000 0.000 3/18150 580.0 192.172 192.172 6.968 -0.000 -0.000 0.000 3/18150 590.0 200.733 200.733 6.861 -0.000 -0.000 0.000 3/18150 600.0 209.285 209.285 6.758 -0.000 -0.000 0.000 3/18150 610.0 217.816 217.816 6.657 -0.000 -0.000 0.000 3/18150 620.0 226.317 226.317 6.560 -0.000 -0.000 0.000 3/18150 630.0 234.779 234.779 6.465 -0.000 -0.000 0.000 3/18150 640.0 243.192 243.192 6.373 -0.000 -0.000 0.000 3/18150 650.0 251.551 251.551 6.283 -0.000 -0.000 0.000 3/18150 660.0 259.847 259.847 6.196 -0.000 -0.000 0.000 3/18150 670.0 268.076 268.076 6.111 -0.000 -0.000 0.000 3/18150 680.0 276.230 276.230 6.028 -0.000 -0.000 0.000 3/18150 690.0 284.306 284.306 5.947 -0.000 -0.000 0.000 3/18150 700.0 292.299 292.299 5.869 -0.000 -0.000 0.000 3/18150 710.0 300.204 300.204 5.792 -0.000 -0.000 0.000 3/18150 720.0 308.018 308.018 5.718 -0.000 -0.000 0.000 3/18150 730.0 315.739 315.739 5.645 -0.000 -0.000 0.000 3/18150 740.0 323.364 323.364 5.574 -0.000 -0.000 0.000 3/18150 750.0 330.889 330.889 5.505 -0.000 -0.000 0.000 3/18150 760.0 338.315 338.315 5.437 -0.000 -0.000 0.000 3/18150 770.0 345.638 345.638 5.371 -0.000 -0.000 0.000 3/18150 780.0 352.857 352.857 5.307 -0.000 -0.000 0.000 3/18150 790.0 359.973 359.973 5.244 -0.000 -0.000 0.000 3/18150 800.0 366.983 366.983 5.183 -0.000 -0.000 0.000 3/18150 810.0 373.887 373.887 5.123 -0.000 -0.000 0.000 3/18150 820.0 380.686 380.686 5.064 -0.000 -0.000 0.000 3/18150 830.0 387.379 387.379 5.007 -0.000 -0.000 0.000 3/18150 840.0 393.966 393.966 4.950 -0.000 -0.000 0.000 3/18150 850.0 400.448 400.448 4.896 -0.000 -0.000 0.000 3/18150 860.0 406.824 406.824 4.842 -0.000 -0.000 0.000 3/18150 870.0 413.096 413.096 4.789 -0.000 -0.000 0.000 3/18150 880.0 419.264 419.264 4.738 -0.000 -0.000 0.000 3/18150 890.0 425.329 425.329 4.687 -0.000 -0.000 0.000 3/18150 900.0 431.291 431.291 4.638 -0.000 -0.000 0.000 3/18150 910.0 437.152 437.152 4.590 -0.000 -0.000 0.000 3/18150 920.0 442.913 442.913 4.542 -0.000 -0.000 0.000 3/18150 930.0 448.575 448.575 4.496 -0.000 -0.000 0.000 3/18150 940.0 454.138 454.138 4.451 -0.000 -0.000 0.000 3/18150 950.0 459.605 459.605 4.406 -0.000 -0.000 0.000 3/18150 960.0 464.977 464.977 4.362 -0.000 -0.000 0.000 3/18150 970.0 470.254 470.254 4.320 -0.000 -0.000 0.000 3/18150 980.0 475.438 475.438 4.278 -0.000 -0.000 0.000 3/18150 990.0 480.531 480.531 4.236 -0.000 -0.000 0.000 3/18150 1000.0 485.534 485.534 4.196 -0.000 -0.000 0.000 3/18150 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:47:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|