----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:45:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.174060410250279 1.255194363092504 7.901650273333325 b -2.174060410250274 1.255194363092504 7.901650273333325 c 0.000000000000002 -2.510388726185012 7.901650273333325 Atomic positions (fractional): *1 Se 0.76563925401807 0.76563925401807 0.76563925401807 78.960 2 Se 0.23436074598193 0.23436074598193 0.23436074598193 78.960 *3 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *4 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.348120820500553 0.000000000000000 0.000000000000000 b -2.174060410250276 3.765583089277516 0.000000000000000 c 0.000000000000000 0.000000000000000 23.704950820000001 Atomic positions (fractional): *1 Se 0.66666666666667 0.33333333333333 0.09897258735140 78.960 > 1 2 Se 0.00000000000000 0.00000000000000 0.23436074598193 78.960 > 2 3 Se 0.33333333333333 0.66666666666667 0.43230592068473 78.960 > 1 4 Se 0.66666666666667 0.33333333333333 0.56769407931527 78.960 > 2 5 Se 0.00000000000000 0.00000000000000 0.76563925401807 78.960 > 1 6 Se 0.33333333333333 0.66666666666667 0.90102741264860 78.960 > 2 *7 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 3 8 Rb 0.66666666666667 0.33333333333333 0.33333333333333 85.468 > 3 9 Rb 0.33333333333333 0.66666666666667 0.66666666666667 85.468 > 3 *10 Pr 0.33333333333333 0.66666666666667 0.16666666666667 140.908 > 4 11 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 4 12 Pr 0.66666666666667 0.33333333333333 0.83333333333333 140.908 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.044362461501658 0.000000000000000 0.000000000000000 b -6.522181230750828 11.296749267832547 0.000000000000000 c 0.000000000000000 0.000000000000000 23.704950820000001 Atomic positions (fractional): *1 Se 0.22222222222222 0.11111111111111 0.09897258735140 78.960 > 1 2 Se 0.55555555555556 0.11111111111111 0.09897258735140 78.960 > 1 3 Se 0.88888888888889 0.11111111111111 0.09897258735140 78.960 > 1 4 Se 0.22222222222222 0.44444444444444 0.09897258735140 78.960 > 1 5 Se 0.55555555555556 0.44444444444444 0.09897258735140 78.960 > 1 6 Se 0.88888888888889 0.44444444444444 0.09897258735140 78.960 > 1 7 Se 0.22222222222222 0.77777777777778 0.09897258735140 78.960 > 1 8 Se 0.55555555555556 0.77777777777778 0.09897258735140 78.960 > 1 9 Se 0.88888888888889 0.77777777777778 0.09897258735140 78.960 > 1 10 Se 0.00000000000000 0.00000000000000 0.23436074598193 78.960 > 2 11 Se 0.33333333333333 0.00000000000000 0.23436074598193 78.960 > 2 12 Se 0.66666666666667 0.00000000000000 0.23436074598193 78.960 > 2 13 Se 0.00000000000000 0.33333333333333 0.23436074598193 78.960 > 2 14 Se 0.33333333333333 0.33333333333333 0.23436074598193 78.960 > 2 15 Se 0.66666666666667 0.33333333333333 0.23436074598193 78.960 > 2 16 Se 0.00000000000000 0.66666666666667 0.23436074598193 78.960 > 2 17 Se 0.33333333333333 0.66666666666667 0.23436074598193 78.960 > 2 18 Se 0.66666666666667 0.66666666666667 0.23436074598193 78.960 > 2 19 Se 0.11111111111111 0.22222222222222 0.43230592068473 78.960 > 1 20 Se 0.44444444444444 0.22222222222222 0.43230592068473 78.960 > 1 21 Se 0.77777777777778 0.22222222222222 0.43230592068473 78.960 > 1 22 Se 0.11111111111111 0.55555555555556 0.43230592068473 78.960 > 1 23 Se 0.44444444444444 0.55555555555556 0.43230592068473 78.960 > 1 24 Se 0.77777777777778 0.55555555555556 0.43230592068473 78.960 > 1 25 Se 0.11111111111111 0.88888888888889 0.43230592068473 78.960 > 1 26 Se 0.44444444444444 0.88888888888889 0.43230592068473 78.960 > 1 27 Se 0.77777777777778 0.88888888888889 0.43230592068473 78.960 > 1 28 Se 0.22222222222222 0.11111111111111 0.56769407931527 78.960 > 2 29 Se 0.55555555555556 0.11111111111111 0.56769407931527 78.960 > 2 30 Se 0.88888888888889 0.11111111111111 0.56769407931527 78.960 > 2 31 Se 0.22222222222222 0.44444444444444 0.56769407931527 78.960 > 2 32 Se 0.55555555555556 0.44444444444444 0.56769407931527 78.960 > 2 33 Se 0.88888888888889 0.44444444444444 0.56769407931527 78.960 > 2 34 Se 0.22222222222222 0.77777777777778 0.56769407931527 78.960 > 2 35 Se 0.55555555555556 0.77777777777778 0.56769407931527 78.960 > 2 36 Se 0.88888888888889 0.77777777777778 0.56769407931527 78.960 > 2 37 Se 0.00000000000000 0.00000000000000 0.76563925401807 78.960 > 1 38 Se 0.33333333333333 0.00000000000000 0.76563925401807 78.960 > 1 39 Se 0.66666666666667 0.00000000000000 0.76563925401807 78.960 > 1 40 Se 0.00000000000000 0.33333333333333 0.76563925401807 78.960 > 1 41 Se 0.33333333333333 0.33333333333333 0.76563925401807 78.960 > 1 42 Se 0.66666666666667 0.33333333333333 0.76563925401807 78.960 > 1 43 Se 0.00000000000000 0.66666666666667 0.76563925401807 78.960 > 1 44 Se 0.33333333333333 0.66666666666667 0.76563925401807 78.960 > 1 45 Se 0.66666666666667 0.66666666666667 0.76563925401807 78.960 > 1 46 Se 0.11111111111111 0.22222222222222 0.90102741264860 78.960 > 2 47 Se 0.44444444444444 0.22222222222222 0.90102741264860 78.960 > 2 48 Se 0.77777777777778 0.22222222222222 0.90102741264860 78.960 > 2 49 Se 0.11111111111111 0.55555555555556 0.90102741264860 78.960 > 2 50 Se 0.44444444444444 0.55555555555556 0.90102741264860 78.960 > 2 51 Se 0.77777777777778 0.55555555555556 0.90102741264860 78.960 > 2 52 Se 0.11111111111111 0.88888888888889 0.90102741264860 78.960 > 2 53 Se 0.44444444444444 0.88888888888889 0.90102741264860 78.960 > 2 54 Se 0.77777777777778 0.88888888888889 0.90102741264860 78.960 > 2 *55 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 3 56 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 3 57 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 3 58 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 3 59 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 3 60 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 3 61 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 3 62 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 3 63 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 3 64 Rb 0.22222222222222 0.11111111111111 0.33333333333333 85.468 > 3 65 Rb 0.55555555555556 0.11111111111111 0.33333333333333 85.468 > 3 66 Rb 0.88888888888889 0.11111111111111 0.33333333333333 85.468 > 3 67 Rb 0.22222222222222 0.44444444444444 0.33333333333333 85.468 > 3 68 Rb 0.55555555555556 0.44444444444444 0.33333333333333 85.468 > 3 69 Rb 0.88888888888889 0.44444444444444 0.33333333333333 85.468 > 3 70 Rb 0.22222222222222 0.77777777777778 0.33333333333333 85.468 > 3 71 Rb 0.55555555555556 0.77777777777778 0.33333333333333 85.468 > 3 72 Rb 0.88888888888889 0.77777777777778 0.33333333333333 85.468 > 3 73 Rb 0.11111111111111 0.22222222222222 0.66666666666667 85.468 > 3 74 Rb 0.44444444444444 0.22222222222222 0.66666666666667 85.468 > 3 75 Rb 0.77777777777778 0.22222222222222 0.66666666666667 85.468 > 3 76 Rb 0.11111111111111 0.55555555555556 0.66666666666667 85.468 > 3 77 Rb 0.44444444444444 0.55555555555556 0.66666666666667 85.468 > 3 78 Rb 0.77777777777778 0.55555555555556 0.66666666666667 85.468 > 3 79 Rb 0.11111111111111 0.88888888888889 0.66666666666667 85.468 > 3 80 Rb 0.44444444444444 0.88888888888889 0.66666666666667 85.468 > 3 81 Rb 0.77777777777778 0.88888888888889 0.66666666666667 85.468 > 3 *82 Pr 0.11111111111111 0.22222222222222 0.16666666666667 140.908 > 4 83 Pr 0.44444444444444 0.22222222222222 0.16666666666667 140.908 > 4 84 Pr 0.77777777777778 0.22222222222222 0.16666666666667 140.908 > 4 85 Pr 0.11111111111111 0.55555555555556 0.16666666666667 140.908 > 4 86 Pr 0.44444444444444 0.55555555555556 0.16666666666667 140.908 > 4 87 Pr 0.77777777777778 0.55555555555556 0.16666666666667 140.908 > 4 88 Pr 0.11111111111111 0.88888888888889 0.16666666666667 140.908 > 4 89 Pr 0.44444444444444 0.88888888888889 0.16666666666667 140.908 > 4 90 Pr 0.77777777777778 0.88888888888889 0.16666666666667 140.908 > 4 91 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 4 92 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 4 93 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 4 94 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 4 95 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 4 96 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 4 97 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 4 98 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 4 99 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 4 100 Pr 0.22222222222222 0.11111111111111 0.83333333333333 140.908 > 4 101 Pr 0.55555555555556 0.11111111111111 0.83333333333333 140.908 > 4 102 Pr 0.88888888888889 0.11111111111111 0.83333333333333 140.908 > 4 103 Pr 0.22222222222222 0.44444444444444 0.83333333333333 140.908 > 4 104 Pr 0.55555555555556 0.44444444444444 0.83333333333333 140.908 > 4 105 Pr 0.88888888888889 0.44444444444444 0.83333333333333 140.908 > 4 106 Pr 0.22222222222222 0.77777777777778 0.83333333333333 140.908 > 4 107 Pr 0.55555555555556 0.77777777777778 0.83333333333333 140.908 > 4 108 Pr 0.88888888888889 0.77777777777778 0.83333333333333 140.908 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7789134 0.0000000 0.0000000 0.0000000 6.7789134 0.0000000 0.0000000 0.0000000 4.6139893 -------------------------- Born effective charges -------------------------- 1 Se -2.9827340 0.0000000 0.0000000 0.0000000 -2.9827340 0.0000000 0.0000000 0.0000000 -1.8743212 2 Se -2.9827340 0.0000000 0.0000000 0.0000000 -2.9827340 0.0000000 0.0000000 0.0000000 -1.8743212 3 Rb 1.0926843 0.0000000 0.0000000 0.0000000 1.0926843 0.0000000 0.0000000 0.0000000 1.8848217 4 Pr 4.8727837 0.0000000 0.0000000 0.0000000 4.8727837 0.0000000 0.0000000 0.0000000 1.8638207 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 2568/2568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 209 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: 97 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (215, 209), data: False |-- (54, 51), data: True |-- (64, 64), data: True |-- (97, 94), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.128 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.134 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 2568/2568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 209 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: 97 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (215, 209), data: False |-- (54, 51), data: True |-- (64, 64), data: True |-- (97, 94), 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 23:45:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:38]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.174060410250279 1.255194363092504 7.901650273333325 b -2.174060410250274 1.255194363092504 7.901650273333325 c 0.000000000000002 -2.510388726185012 7.901650273333325 Atomic positions (fractional): 1 Se 0.76563925401807 0.76563925401807 0.76563925401807 78.960 2 Se 0.23436074598193 0.23436074598193 0.23436074598193 78.960 3 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 4 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.044362461501658 0.000000000000000 0.000000000000000 b -6.522181230750828 11.296749267832547 0.000000000000000 c 0.000000000000000 0.000000000000000 23.704950820000001 Atomic positions (fractional): 1 Se 0.22222222222222 0.11111111111111 0.09897258735140 78.960 > 1 2 Se 0.55555555555556 0.11111111111111 0.09897258735140 78.960 > 1 3 Se 0.88888888888889 0.11111111111111 0.09897258735140 78.960 > 1 4 Se 0.22222222222222 0.44444444444444 0.09897258735140 78.960 > 1 5 Se 0.55555555555556 0.44444444444444 0.09897258735140 78.960 > 1 6 Se 0.88888888888889 0.44444444444444 0.09897258735140 78.960 > 1 7 Se 0.22222222222222 0.77777777777778 0.09897258735140 78.960 > 1 8 Se 0.55555555555556 0.77777777777778 0.09897258735140 78.960 > 1 9 Se 0.88888888888889 0.77777777777778 0.09897258735140 78.960 > 1 10 Se 0.00000000000000 0.00000000000000 0.23436074598193 78.960 > 10 11 Se 0.33333333333333 0.00000000000000 0.23436074598193 78.960 > 10 12 Se 0.66666666666667 0.00000000000000 0.23436074598193 78.960 > 10 13 Se 0.00000000000000 0.33333333333333 0.23436074598193 78.960 > 10 14 Se 0.33333333333333 0.33333333333333 0.23436074598193 78.960 > 10 15 Se 0.66666666666667 0.33333333333333 0.23436074598193 78.960 > 10 16 Se 0.00000000000000 0.66666666666667 0.23436074598193 78.960 > 10 17 Se 0.33333333333333 0.66666666666667 0.23436074598193 78.960 > 10 18 Se 0.66666666666667 0.66666666666667 0.23436074598193 78.960 > 10 19 Se 0.11111111111111 0.22222222222222 0.43230592068473 78.960 > 1 20 Se 0.44444444444444 0.22222222222222 0.43230592068473 78.960 > 1 21 Se 0.77777777777778 0.22222222222222 0.43230592068473 78.960 > 1 22 Se 0.11111111111111 0.55555555555556 0.43230592068473 78.960 > 1 23 Se 0.44444444444444 0.55555555555556 0.43230592068473 78.960 > 1 24 Se 0.77777777777778 0.55555555555556 0.43230592068473 78.960 > 1 25 Se 0.11111111111111 0.88888888888889 0.43230592068473 78.960 > 1 26 Se 0.44444444444444 0.88888888888889 0.43230592068473 78.960 > 1 27 Se 0.77777777777778 0.88888888888889 0.43230592068473 78.960 > 1 28 Se 0.22222222222222 0.11111111111111 0.56769407931527 78.960 > 10 29 Se 0.55555555555556 0.11111111111111 0.56769407931527 78.960 > 10 30 Se 0.88888888888889 0.11111111111111 0.56769407931527 78.960 > 10 31 Se 0.22222222222222 0.44444444444444 0.56769407931527 78.960 > 10 32 Se 0.55555555555556 0.44444444444444 0.56769407931527 78.960 > 10 33 Se 0.88888888888889 0.44444444444444 0.56769407931527 78.960 > 10 34 Se 0.22222222222222 0.77777777777778 0.56769407931527 78.960 > 10 35 Se 0.55555555555556 0.77777777777778 0.56769407931527 78.960 > 10 36 Se 0.88888888888889 0.77777777777778 0.56769407931527 78.960 > 10 37 Se 0.00000000000000 0.00000000000000 0.76563925401807 78.960 > 1 38 Se 0.33333333333333 0.00000000000000 0.76563925401807 78.960 > 1 39 Se 0.66666666666667 0.00000000000000 0.76563925401807 78.960 > 1 40 Se 0.00000000000000 0.33333333333333 0.76563925401807 78.960 > 1 41 Se 0.33333333333333 0.33333333333333 0.76563925401807 78.960 > 1 42 Se 0.66666666666667 0.33333333333333 0.76563925401807 78.960 > 1 43 Se 0.00000000000000 0.66666666666667 0.76563925401807 78.960 > 1 44 Se 0.33333333333333 0.66666666666667 0.76563925401807 78.960 > 1 45 Se 0.66666666666667 0.66666666666667 0.76563925401807 78.960 > 1 46 Se 0.11111111111111 0.22222222222222 0.90102741264860 78.960 > 10 47 Se 0.44444444444444 0.22222222222222 0.90102741264860 78.960 > 10 48 Se 0.77777777777778 0.22222222222222 0.90102741264860 78.960 > 10 49 Se 0.11111111111111 0.55555555555556 0.90102741264860 78.960 > 10 50 Se 0.44444444444444 0.55555555555556 0.90102741264860 78.960 > 10 51 Se 0.77777777777778 0.55555555555556 0.90102741264860 78.960 > 10 52 Se 0.11111111111111 0.88888888888889 0.90102741264860 78.960 > 10 53 Se 0.44444444444444 0.88888888888889 0.90102741264860 78.960 > 10 54 Se 0.77777777777778 0.88888888888889 0.90102741264860 78.960 > 10 55 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 55 56 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 55 57 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 55 58 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 55 59 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 55 60 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 55 61 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 55 62 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 55 63 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 55 64 Rb 0.22222222222222 0.11111111111111 0.33333333333333 85.468 > 55 65 Rb 0.55555555555556 0.11111111111111 0.33333333333333 85.468 > 55 66 Rb 0.88888888888889 0.11111111111111 0.33333333333333 85.468 > 55 67 Rb 0.22222222222222 0.44444444444444 0.33333333333333 85.468 > 55 68 Rb 0.55555555555556 0.44444444444444 0.33333333333333 85.468 > 55 69 Rb 0.88888888888889 0.44444444444444 0.33333333333333 85.468 > 55 70 Rb 0.22222222222222 0.77777777777778 0.33333333333333 85.468 > 55 71 Rb 0.55555555555556 0.77777777777778 0.33333333333333 85.468 > 55 72 Rb 0.88888888888889 0.77777777777778 0.33333333333333 85.468 > 55 73 Rb 0.11111111111111 0.22222222222222 0.66666666666667 85.468 > 55 74 Rb 0.44444444444444 0.22222222222222 0.66666666666667 85.468 > 55 75 Rb 0.77777777777778 0.22222222222222 0.66666666666667 85.468 > 55 76 Rb 0.11111111111111 0.55555555555556 0.66666666666667 85.468 > 55 77 Rb 0.44444444444444 0.55555555555556 0.66666666666667 85.468 > 55 78 Rb 0.77777777777778 0.55555555555556 0.66666666666667 85.468 > 55 79 Rb 0.11111111111111 0.88888888888889 0.66666666666667 85.468 > 55 80 Rb 0.44444444444444 0.88888888888889 0.66666666666667 85.468 > 55 81 Rb 0.77777777777778 0.88888888888889 0.66666666666667 85.468 > 55 82 Pr 0.11111111111111 0.22222222222222 0.16666666666667 140.908 > 82 83 Pr 0.44444444444444 0.22222222222222 0.16666666666667 140.908 > 82 84 Pr 0.77777777777778 0.22222222222222 0.16666666666667 140.908 > 82 85 Pr 0.11111111111111 0.55555555555556 0.16666666666667 140.908 > 82 86 Pr 0.44444444444444 0.55555555555556 0.16666666666667 140.908 > 82 87 Pr 0.77777777777778 0.55555555555556 0.16666666666667 140.908 > 82 88 Pr 0.11111111111111 0.88888888888889 0.16666666666667 140.908 > 82 89 Pr 0.44444444444444 0.88888888888889 0.16666666666667 140.908 > 82 90 Pr 0.77777777777778 0.88888888888889 0.16666666666667 140.908 > 82 91 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 82 92 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 82 93 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 82 94 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 82 95 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 82 96 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 82 97 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 82 98 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 82 99 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 82 100 Pr 0.22222222222222 0.11111111111111 0.83333333333333 140.908 > 82 101 Pr 0.55555555555556 0.11111111111111 0.83333333333333 140.908 > 82 102 Pr 0.88888888888889 0.11111111111111 0.83333333333333 140.908 > 82 103 Pr 0.22222222222222 0.44444444444444 0.83333333333333 140.908 > 82 104 Pr 0.55555555555556 0.44444444444444 0.83333333333333 140.908 > 82 105 Pr 0.88888888888889 0.44444444444444 0.83333333333333 140.908 > 82 106 Pr 0.22222222222222 0.77777777777778 0.83333333333333 140.908 > 82 107 Pr 0.55555555555556 0.77777777777778 0.83333333333333 140.908 > 82 108 Pr 0.88888888888889 0.77777777777778 0.83333333333333 140.908 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7789134 0.0000000 0.0000000 0.0000000 6.7789134 0.0000000 0.0000000 0.0000000 4.6139893 -------------------------- Born effective charges -------------------------- 1 Se -2.9827340 0.0000000 0.0000000 0.0000000 -2.9827340 0.0000000 0.0000000 0.0000000 -1.8743212 2 Se -2.9827340 0.0000000 0.0000000 0.0000000 -2.9827340 0.0000000 0.0000000 0.0000000 -1.8743212 3 Rb 1.0926843 0.0000000 0.0000000 0.0000000 1.0926843 0.0000000 0.0000000 0.0000000 1.8848217 4 Pr 4.8727837 0.0000000 0.0000000 0.0000000 4.8727837 0.0000000 0.0000000 0.0000000 1.8638207 ---------------------------------------------------------------------------- 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[ 82, 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 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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 23:45:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.174060410250279 1.255194363092504 7.901650273333325 b -2.174060410250274 1.255194363092504 7.901650273333325 c 0.000000000000002 -2.510388726185012 7.901650273333325 Atomic positions (fractional): 1 Se 0.76563925401807 0.76563925401807 0.76563925401807 78.960 2 Se 0.23436074598193 0.23436074598193 0.23436074598193 78.960 3 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 4 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.044362461501658 0.000000000000000 0.000000000000000 b -6.522181230750828 11.296749267832547 0.000000000000000 c 0.000000000000000 0.000000000000000 23.704950820000001 Atomic positions (fractional): 1 Se 0.22222222222222 0.11111111111111 0.09897258735140 78.960 > 1 2 Se 0.55555555555556 0.11111111111111 0.09897258735140 78.960 > 1 3 Se 0.88888888888889 0.11111111111111 0.09897258735140 78.960 > 1 4 Se 0.22222222222222 0.44444444444444 0.09897258735140 78.960 > 1 5 Se 0.55555555555556 0.44444444444444 0.09897258735140 78.960 > 1 6 Se 0.88888888888889 0.44444444444444 0.09897258735140 78.960 > 1 7 Se 0.22222222222222 0.77777777777778 0.09897258735140 78.960 > 1 8 Se 0.55555555555556 0.77777777777778 0.09897258735140 78.960 > 1 9 Se 0.88888888888889 0.77777777777778 0.09897258735140 78.960 > 1 10 Se 0.00000000000000 0.00000000000000 0.23436074598193 78.960 > 10 11 Se 0.33333333333333 0.00000000000000 0.23436074598193 78.960 > 10 12 Se 0.66666666666667 0.00000000000000 0.23436074598193 78.960 > 10 13 Se 0.00000000000000 0.33333333333333 0.23436074598193 78.960 > 10 14 Se 0.33333333333333 0.33333333333333 0.23436074598193 78.960 > 10 15 Se 0.66666666666667 0.33333333333333 0.23436074598193 78.960 > 10 16 Se 0.00000000000000 0.66666666666667 0.23436074598193 78.960 > 10 17 Se 0.33333333333333 0.66666666666667 0.23436074598193 78.960 > 10 18 Se 0.66666666666667 0.66666666666667 0.23436074598193 78.960 > 10 19 Se 0.11111111111111 0.22222222222222 0.43230592068473 78.960 > 1 20 Se 0.44444444444444 0.22222222222222 0.43230592068473 78.960 > 1 21 Se 0.77777777777778 0.22222222222222 0.43230592068473 78.960 > 1 22 Se 0.11111111111111 0.55555555555556 0.43230592068473 78.960 > 1 23 Se 0.44444444444444 0.55555555555556 0.43230592068473 78.960 > 1 24 Se 0.77777777777778 0.55555555555556 0.43230592068473 78.960 > 1 25 Se 0.11111111111111 0.88888888888889 0.43230592068473 78.960 > 1 26 Se 0.44444444444444 0.88888888888889 0.43230592068473 78.960 > 1 27 Se 0.77777777777778 0.88888888888889 0.43230592068473 78.960 > 1 28 Se 0.22222222222222 0.11111111111111 0.56769407931527 78.960 > 10 29 Se 0.55555555555556 0.11111111111111 0.56769407931527 78.960 > 10 30 Se 0.88888888888889 0.11111111111111 0.56769407931527 78.960 > 10 31 Se 0.22222222222222 0.44444444444444 0.56769407931527 78.960 > 10 32 Se 0.55555555555556 0.44444444444444 0.56769407931527 78.960 > 10 33 Se 0.88888888888889 0.44444444444444 0.56769407931527 78.960 > 10 34 Se 0.22222222222222 0.77777777777778 0.56769407931527 78.960 > 10 35 Se 0.55555555555556 0.77777777777778 0.56769407931527 78.960 > 10 36 Se 0.88888888888889 0.77777777777778 0.56769407931527 78.960 > 10 37 Se 0.00000000000000 0.00000000000000 0.76563925401807 78.960 > 1 38 Se 0.33333333333333 0.00000000000000 0.76563925401807 78.960 > 1 39 Se 0.66666666666667 0.00000000000000 0.76563925401807 78.960 > 1 40 Se 0.00000000000000 0.33333333333333 0.76563925401807 78.960 > 1 41 Se 0.33333333333333 0.33333333333333 0.76563925401807 78.960 > 1 42 Se 0.66666666666667 0.33333333333333 0.76563925401807 78.960 > 1 43 Se 0.00000000000000 0.66666666666667 0.76563925401807 78.960 > 1 44 Se 0.33333333333333 0.66666666666667 0.76563925401807 78.960 > 1 45 Se 0.66666666666667 0.66666666666667 0.76563925401807 78.960 > 1 46 Se 0.11111111111111 0.22222222222222 0.90102741264860 78.960 > 10 47 Se 0.44444444444444 0.22222222222222 0.90102741264860 78.960 > 10 48 Se 0.77777777777778 0.22222222222222 0.90102741264860 78.960 > 10 49 Se 0.11111111111111 0.55555555555556 0.90102741264860 78.960 > 10 50 Se 0.44444444444444 0.55555555555556 0.90102741264860 78.960 > 10 51 Se 0.77777777777778 0.55555555555556 0.90102741264860 78.960 > 10 52 Se 0.11111111111111 0.88888888888889 0.90102741264860 78.960 > 10 53 Se 0.44444444444444 0.88888888888889 0.90102741264860 78.960 > 10 54 Se 0.77777777777778 0.88888888888889 0.90102741264860 78.960 > 10 55 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 55 56 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 55 57 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 55 58 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 55 59 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 55 60 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 55 61 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 55 62 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 55 63 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 55 64 Rb 0.22222222222222 0.11111111111111 0.33333333333333 85.468 > 55 65 Rb 0.55555555555556 0.11111111111111 0.33333333333333 85.468 > 55 66 Rb 0.88888888888889 0.11111111111111 0.33333333333333 85.468 > 55 67 Rb 0.22222222222222 0.44444444444444 0.33333333333333 85.468 > 55 68 Rb 0.55555555555556 0.44444444444444 0.33333333333333 85.468 > 55 69 Rb 0.88888888888889 0.44444444444444 0.33333333333333 85.468 > 55 70 Rb 0.22222222222222 0.77777777777778 0.33333333333333 85.468 > 55 71 Rb 0.55555555555556 0.77777777777778 0.33333333333333 85.468 > 55 72 Rb 0.88888888888889 0.77777777777778 0.33333333333333 85.468 > 55 73 Rb 0.11111111111111 0.22222222222222 0.66666666666667 85.468 > 55 74 Rb 0.44444444444444 0.22222222222222 0.66666666666667 85.468 > 55 75 Rb 0.77777777777778 0.22222222222222 0.66666666666667 85.468 > 55 76 Rb 0.11111111111111 0.55555555555556 0.66666666666667 85.468 > 55 77 Rb 0.44444444444444 0.55555555555556 0.66666666666667 85.468 > 55 78 Rb 0.77777777777778 0.55555555555556 0.66666666666667 85.468 > 55 79 Rb 0.11111111111111 0.88888888888889 0.66666666666667 85.468 > 55 80 Rb 0.44444444444444 0.88888888888889 0.66666666666667 85.468 > 55 81 Rb 0.77777777777778 0.88888888888889 0.66666666666667 85.468 > 55 82 Pr 0.11111111111111 0.22222222222222 0.16666666666667 140.908 > 82 83 Pr 0.44444444444444 0.22222222222222 0.16666666666667 140.908 > 82 84 Pr 0.77777777777778 0.22222222222222 0.16666666666667 140.908 > 82 85 Pr 0.11111111111111 0.55555555555556 0.16666666666667 140.908 > 82 86 Pr 0.44444444444444 0.55555555555556 0.16666666666667 140.908 > 82 87 Pr 0.77777777777778 0.55555555555556 0.16666666666667 140.908 > 82 88 Pr 0.11111111111111 0.88888888888889 0.16666666666667 140.908 > 82 89 Pr 0.44444444444444 0.88888888888889 0.16666666666667 140.908 > 82 90 Pr 0.77777777777778 0.88888888888889 0.16666666666667 140.908 > 82 91 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 82 92 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 82 93 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 82 94 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 82 95 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 82 96 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 82 97 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 82 98 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 82 99 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 82 100 Pr 0.22222222222222 0.11111111111111 0.83333333333333 140.908 > 82 101 Pr 0.55555555555556 0.11111111111111 0.83333333333333 140.908 > 82 102 Pr 0.88888888888889 0.11111111111111 0.83333333333333 140.908 > 82 103 Pr 0.22222222222222 0.44444444444444 0.83333333333333 140.908 > 82 104 Pr 0.55555555555556 0.44444444444444 0.83333333333333 140.908 > 82 105 Pr 0.88888888888889 0.44444444444444 0.83333333333333 140.908 > 82 106 Pr 0.22222222222222 0.77777777777778 0.83333333333333 140.908 > 82 107 Pr 0.55555555555556 0.77777777777778 0.83333333333333 140.908 > 82 108 Pr 0.88888888888889 0.77777777777778 0.83333333333333 140.908 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7789134 0.0000000 0.0000000 0.0000000 6.7789134 0.0000000 0.0000000 0.0000000 4.6139893 -------------------------- Born effective charges -------------------------- 1 Se -2.9827340 0.0000000 0.0000000 0.0000000 -2.9827340 0.0000000 0.0000000 0.0000000 -1.8743212 2 Se -2.9827340 0.0000000 0.0000000 0.0000000 -2.9827340 0.0000000 0.0000000 0.0000000 -1.8743212 3 Rb 1.0926843 0.0000000 0.0000000 0.0000000 1.0926843 0.0000000 0.0000000 0.0000000 1.8848217 4 Pr 4.8727837 0.0000000 0.0000000 0.0000000 4.8727837 0.0000000 0.0000000 0.0000000 1.8638207 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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 ... [ 13 13 13 ] 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: 313, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/231) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/231) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 16.205 9.356 -4.777) 19.312 0.409 ( 17.798 10.275 -4.762) 21.095 0.793 ( 31.374 18.114 12.091) 38.192 2.036 ( 0.218 0.126 1.159) 1.186 2.067 ( 3.164 1.827 -3.000) 4.728 3.038 ( -2.400 -1.386 0.173) 2.777 3.539 ( 0.535 0.309 0.319) 0.695 3.696 ( -0.988 -0.571 -0.187) 1.157 3.756 ( 3.656 2.111 0.979) 4.334 4.506 ( -2.373 -1.370 -1.124) 2.961 4.915 ( -4.649 -2.684 -3.208) 6.253 5.711 ( -2.160 -1.247 -5.618) 6.147 ======================= Grid point 2 (3/231) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 16.858 9.733 -5.021) 20.103 0.802 ( 16.917 9.767 -6.358) 20.542 1.544 ( 28.913 16.693 10.432) 34.978 2.048 ( 0.296 0.171 2.379) 2.404 2.143 ( 4.120 2.379 -6.332) 7.920 2.968 ( -3.379 -1.951 1.103) 4.055 3.562 ( 1.307 0.754 0.393) 1.559 3.665 ( -1.363 -0.787 -0.310) 1.604 3.865 ( 4.601 2.656 2.003) 5.677 4.432 ( -3.201 -1.848 -1.522) 3.997 4.735 ( -10.612 -6.127 4.040) 12.903 5.612 ( -4.222 -2.438 -8.281) 9.610 ======================= Grid point 3 (4/231) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 16.570 9.566 -5.587) 19.932 1.158 ( 15.112 8.725 -8.553) 19.433 2.064 ( 0.196 0.113 3.748) 3.755 2.177 ( 12.444 7.185 6.807) 15.900 2.236 ( 14.881 8.592 -7.367) 18.696 2.900 ( -3.110 -1.796 5.962) 6.960 3.604 ( 2.140 1.236 0.240) 2.483 3.636 ( -0.945 -0.545 -0.386) 1.157 3.961 ( 2.567 1.482 1.869) 3.504 4.359 ( -2.277 -1.315 -1.554) 3.054 4.455 ( -13.799 -7.967 4.936) 16.681 5.466 ( -5.615 -3.242 -8.944) 11.047 ======================= Grid point 4 (5/231) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 12.587 7.267 -10.301) 17.814 1.465 ( 14.354 8.287 -6.448) 17.785 2.081 ( -0.013 -0.008 5.254) 5.254 2.261 ( 3.548 2.049 -3.712) 5.528 2.645 ( 7.948 4.589 1.946) 9.381 2.901 ( 3.660 2.113 10.206) 11.046 3.622 ( -0.144 -0.083 -0.377) 0.412 3.660 ( 2.522 1.456 0.002) 2.912 3.983 ( -1.358 -0.784 0.651) 1.697 4.146 ( -12.437 -7.181 3.789) 14.853 4.338 ( 1.398 0.807 -2.038) 2.600 5.298 ( -6.283 -3.628 -7.441) 10.393 ======================= Grid point 5 (6/231) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 9.975 5.759 -9.562) 14.970 1.733 ( 9.875 5.702 -6.817) 13.286 2.098 ( -0.171 -0.099 6.155) 6.158 2.352 ( 4.580 2.644 -0.849) 5.356 2.634 ( -5.777 -3.335 8.140) 10.524 3.058 ( 3.337 1.927 1.658) 4.195 3.624 ( 0.383 0.221 -0.339) 0.557 3.716 ( 2.037 1.176 -0.061) 2.353 3.887 ( -5.662 -3.269 2.598) 7.035 3.961 ( -3.864 -2.231 -1.369) 4.667 4.431 ( 6.762 3.904 -0.473) 7.823 5.122 ( -6.977 -4.028 -4.908) 9.433 ======================= Grid point 6 (7/231) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 5.137 2.966 -4.614) 7.515 1.876 ( 3.507 2.025 -3.589) 5.411 2.111 ( -0.076 -0.044 3.379) 3.380 2.430 ( 0.629 0.363 0.213) 0.757 2.535 ( -2.380 -1.374 5.242) 5.919 3.058 ( -1.437 -0.830 -1.056) 1.967 3.632 ( 0.246 0.142 -0.142) 0.317 3.750 ( 0.778 0.449 -0.029) 0.898 3.819 ( -1.076 -0.621 1.362) 1.844 3.892 ( -1.566 -0.904 -1.257) 2.202 4.617 ( 7.272 4.199 0.871) 8.443 4.942 ( -6.412 -3.702 -2.384) 7.778 ======================= Grid point 14 (8/231) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.000 18.129 13.026) 22.323 0.483 ( -0.000 21.321 6.925) 22.417 0.746 ( 0.000 34.411 4.855) 34.752 2.013 ( 0.000 -0.674 -3.666) 3.727 2.083 ( 0.000 4.639 0.108) 4.640 3.033 ( -0.000 -3.640 -0.716) 3.709 3.534 ( 0.000 0.418 -0.658) 0.779 3.701 ( -0.000 -0.930 0.915) 1.304 3.747 ( 0.000 3.811 -0.870) 3.909 4.498 ( 0.000 -2.688 -3.341) 4.288 4.874 ( 0.000 -2.454 -10.132) 10.425 5.721 ( 0.000 -0.986 -3.480) 3.617 ======================= Grid point 15 (9/231) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 2.224 16.781 8.995) 19.169 0.825 ( 6.176 22.891 -2.507) 23.842 1.333 ( 21.322 25.644 9.263) 34.613 2.016 ( 2.571 -0.864 -3.993) 4.827 2.136 ( -0.013 5.561 -1.423) 5.740 2.975 ( -1.145 -4.190 -1.626) 4.638 3.546 ( 0.882 0.405 -0.291) 1.014 3.680 ( -1.139 -0.813 0.416) 1.459 3.829 ( 3.735 3.953 0.637) 5.475 4.441 ( -1.424 -3.340 -3.404) 4.978 4.790 ( -2.658 -8.535 0.755) 8.972 5.641 ( -4.861 -1.983 -5.945) 7.931 ======================= Grid point 16 (10/231) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 10.352 12.891 2.455) 16.714 1.150 ( 6.772 20.699 -5.766) 22.529 1.970 ( 19.085 15.622 4.597) 25.088 2.066 ( 5.820 2.909 1.429) 6.661 2.181 ( 0.320 5.651 -4.554) 7.264 2.913 ( -0.565 -4.221 1.632) 4.561 3.571 ( 1.805 0.124 0.068) 1.810 3.654 ( -1.267 -0.104 0.089) 1.275 3.935 ( 3.368 2.611 1.432) 4.495 4.369 ( -1.720 -2.719 -2.858) 4.303 4.603 ( -8.887 -9.293 5.145) 13.849 5.488 ( -5.843 -4.179 -8.399) 11.052 ======================= Grid point 17 (11/231) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 12.008 9.307 -2.560) 15.407 1.447 ( 6.988 17.624 -7.190) 20.276 2.101 ( 1.810 1.931 1.051) 2.848 2.208 ( 2.303 2.214 -3.334) 4.617 2.526 ( 14.480 12.719 2.375) 19.419 2.896 ( 1.758 -2.110 7.229) 7.733 3.611 ( 2.714 -0.728 0.704) 2.897 3.636 ( -0.999 0.969 -0.419) 1.453 3.992 ( 0.607 0.553 0.250) 0.858 4.319 ( -0.927 -1.278 -2.571) 3.017 4.342 ( -12.302 -5.671 5.331) 14.557 5.309 ( -4.908 -6.547 -8.207) 11.589 ======================= Grid point 18 (12/231) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 10.934 6.065 -5.957) 13.850 1.704 ( 6.025 14.254 -7.028) 16.996 2.142 ( -0.783 2.666 4.604) 5.378 2.289 ( 4.892 2.598 -1.649) 5.779 2.698 ( -0.810 -0.646 3.329) 3.486 3.022 ( 5.474 4.014 4.921) 8.385 3.623 ( -0.130 -0.277 0.993) 1.039 3.668 ( 3.010 0.403 -0.352) 3.057 3.969 ( -2.403 -0.919 -1.454) 2.955 4.085 ( -12.400 -0.619 3.149) 12.808 4.355 ( 4.586 1.979 -1.353) 5.175 5.134 ( -3.861 -8.014 -5.817) 10.628 ======================= Grid point 19 (13/231) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 8.944 3.430 -6.018) 11.312 1.892 ( 3.164 10.210 -5.684) 12.106 2.158 ( -2.012 1.765 5.384) 6.013 2.401 ( 4.234 2.285 -0.110) 4.813 2.630 ( -5.997 -0.643 4.687) 7.639 3.085 ( -1.275 0.760 0.377) 1.531 3.627 ( 0.336 -0.046 0.706) 0.783 3.725 ( 2.510 0.682 -0.133) 2.604 3.906 ( -2.436 -0.578 -1.270) 2.808 3.929 ( -7.645 3.197 1.045) 8.352 4.508 ( 8.838 3.242 0.316) 9.419 4.966 ( -4.048 -8.327 -3.251) 9.813 ======================= Grid point 20 (14/231) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 2.988 -1.029 -1.964) 3.721 1.982 ( -1.363 5.810 -1.230) 6.094 2.139 ( -2.548 0.589 1.964) 3.270 2.451 ( -0.447 0.763 -0.224) 0.913 2.550 ( -3.963 2.931 -1.774) 5.239 3.072 ( -0.731 1.988 2.347) 3.161 3.631 ( 0.077 -0.520 0.006) 0.526 3.755 ( 0.075 0.042 -0.132) 0.157 3.874 ( -3.293 4.937 -0.640) 5.969 3.884 ( -0.041 1.079 0.854) 1.377 4.646 ( 0.656 -2.531 -0.330) 2.635 4.852 ( 3.544 -3.493 0.345) 4.988 ======================= Grid point 21 (15/231) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -5.277 -6.403 5.032) 9.704 1.945 ( -8.318 2.410 4.967) 9.984 2.109 ( -1.815 2.222 -4.433) 5.280 2.399 ( -3.628 -2.920 -0.628) 4.699 2.568 ( 2.213 6.272 -7.677) 10.157 3.097 ( -1.537 1.307 2.638) 3.321 3.620 ( 0.074 -1.182 -0.712) 1.382 3.726 ( -1.929 -1.572 0.151) 2.493 3.908 ( -0.252 8.039 -1.115) 8.120 3.929 ( 2.555 2.220 1.402) 3.664 4.503 ( -6.624 -5.725 -0.543) 8.772 4.999 ( 10.252 -0.385 3.416) 10.813 ======================= Grid point 22 (16/231) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -10.287 -8.644 7.252) 15.268 1.775 ( -14.569 1.166 7.319) 16.346 2.092 ( -1.513 3.038 -5.666) 6.605 2.302 ( -3.117 -3.027 0.909) 4.439 2.655 ( 3.065 3.170 -5.684) 7.194 2.981 ( -10.692 -3.619 -3.139) 11.717 3.613 ( 0.857 -1.339 -1.024) 1.891 3.674 ( -1.922 -1.619 0.784) 2.632 3.979 ( 1.148 2.270 0.543) 2.601 4.058 ( 5.932 9.580 -2.326) 11.505 4.366 ( -3.238 -2.757 1.023) 4.374 5.189 ( 10.124 -0.570 5.255) 11.420 ======================= Grid point 23 (17/231) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -14.526 -9.196 5.635) 18.092 1.518 ( -18.428 1.534 7.220) 19.851 2.074 ( -1.710 2.068 -4.106) 4.905 2.233 ( -2.816 -2.932 1.222) 4.245 2.523 ( -20.657 -5.544 1.783) 21.462 2.816 ( 3.349 -0.239 -8.919) 9.530 3.601 ( -0.041 -2.383 -1.147) 2.645 3.645 ( -0.821 0.708 1.179) 1.602 3.986 ( -1.614 -0.058 -0.846) 1.824 4.294 ( 10.005 8.101 -4.413) 13.609 4.344 ( 1.988 0.087 2.480) 3.180 5.379 ( 9.304 0.208 5.978) 11.061 ======================= Grid point 24 (18/231) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -16.836 -7.387 3.194) 18.660 1.207 ( -21.235 2.147 5.444) 22.026 1.910 ( -27.786 -7.389 -5.475) 29.269 2.055 ( -1.638 0.493 -2.349) 2.906 2.229 ( -5.747 -1.111 4.673) 7.490 2.892 ( 5.568 0.412 -2.541) 6.134 3.569 ( -0.853 -1.254 -0.483) 1.592 3.656 ( 0.595 0.708 0.516) 1.059 3.922 ( -4.303 -0.923 -1.174) 4.554 4.386 ( 3.409 0.586 0.411) 3.483 4.566 ( 12.240 4.111 -2.217) 13.101 5.551 ( 7.401 0.777 4.342) 8.615 ======================= Grid point 25 (19/231) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -17.040 0.000 0.000) 17.040 0.841 ( -22.930 0.000 0.000) 22.930 1.283 ( -34.606 0.000 0.000) 34.606 2.036 ( -0.534 0.000 0.000) 0.534 2.142 ( -4.859 0.000 0.000) 4.859 2.983 ( 4.456 -0.000 -0.000) 4.456 3.547 ( -0.773 0.000 0.000) 0.773 3.678 ( 1.238 -0.000 -0.000) 1.238 3.826 ( -5.233 0.000 0.000) 5.233 4.457 ( 3.795 -0.000 -0.000) 3.795 4.787 ( 10.414 -0.000 -0.000) 10.414 5.672 ( 4.667 -0.000 -0.000) 4.667 ======================= Grid point 28 (20/231) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -0.000 18.709 11.574) 22.000 0.956 ( -0.000 20.644 5.954) 21.485 1.456 ( 0.000 31.971 4.025) 32.223 1.959 ( 0.000 -1.262 -6.514) 6.635 2.200 ( 0.000 6.523 -1.287) 6.649 2.923 ( 0.000 -5.789 -2.804) 6.432 3.544 ( 0.000 1.236 -1.072) 1.636 3.686 ( -0.000 -1.206 1.480) 1.910 3.834 ( 0.000 4.788 -0.954) 4.882 4.396 ( 0.000 -4.249 -5.243) 6.749 4.708 ( -0.000 -10.620 1.764) 10.765 5.657 ( 0.000 -3.041 -3.667) 4.764 ======================= Grid point 29 (21/231) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -3.536 19.244 10.953) 22.424 1.256 ( 4.455 19.783 -0.518) 20.285 1.895 ( 10.255 20.496 0.371) 22.921 1.975 ( 6.642 3.286 -1.420) 7.545 2.250 ( -0.890 6.980 -3.679) 7.940 2.857 ( 0.582 -6.207 -0.450) 6.250 3.557 ( 0.290 1.100 -0.464) 1.229 3.671 ( -0.718 -0.390 0.755) 1.112 3.909 ( 2.975 3.362 0.019) 4.489 4.336 ( 0.176 -4.219 -4.483) 6.159 4.590 ( -1.578 -11.806 3.760) 12.491 5.545 ( -6.472 -4.113 -4.760) 9.025 ======================= Grid point 30 (22/231) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.830 16.316 6.358) 17.531 1.512 ( 4.340 17.505 -4.490) 18.585 2.031 ( 6.317 2.206 -5.499) 8.661 2.221 ( 0.662 3.353 1.443) 3.710 2.446 ( 11.344 16.715 -1.432) 20.251 2.835 ( 3.149 -3.743 4.579) 6.700 3.575 ( 0.977 0.175 0.767) 1.255 3.663 ( -0.677 0.822 0.056) 1.067 3.978 ( 1.675 1.106 -0.165) 2.014 4.296 ( 0.654 -2.507 -2.923) 3.906 4.440 ( -4.508 -9.001 4.021) 10.840 5.335 ( -8.643 -6.179 -6.027) 12.215 ======================= Grid point 31 (23/231) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 3.455 11.546 0.711) 12.073 1.744 ( 4.553 14.892 -4.594) 16.237 2.160 ( 4.889 4.032 -0.989) 6.414 2.257 ( 0.746 2.882 1.558) 3.360 2.666 ( 4.386 0.392 -2.046) 4.855 2.976 ( 7.113 6.365 4.939) 10.747 3.601 ( 1.694 -0.787 2.250) 2.925 3.663 ( -0.516 1.676 -0.430) 1.806 3.980 ( -1.077 -1.295 -1.488) 2.248 4.274 ( -5.169 -2.325 2.373) 6.145 4.313 ( -0.013 0.827 -0.963) 1.269 5.101 ( -6.206 -9.136 -5.532) 12.353 ======================= Grid point 32 (24/231) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 4.930 8.493 -1.798) 9.983 1.930 ( 2.987 10.716 -4.084) 11.851 2.232 ( -1.416 2.653 4.314) 5.259 2.343 ( 4.655 2.326 1.066) 5.312 2.704 ( 0.290 1.708 -0.268) 1.753 3.109 ( 0.842 3.019 -0.075) 3.135 3.625 ( 0.493 -0.585 2.660) 2.768 3.689 ( 1.978 1.426 -0.613) 2.514 3.921 ( -2.111 -2.056 -1.813) 3.460 4.147 ( -9.393 4.401 1.208) 10.443 4.399 ( 6.271 2.653 -0.258) 6.814 4.906 ( -2.593 -10.992 -3.386) 11.791 ======================= Grid point 33 (25/231) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 3.267 5.296 -2.314) 6.639 2.041 ( 0.870 6.526 -2.360) 6.994 2.209 ( -3.663 -0.408 4.393) 5.735 2.426 ( 2.524 -0.599 0.246) 2.606 2.708 ( -5.456 8.347 -2.107) 10.193 3.121 ( -0.849 2.378 1.384) 2.880 3.623 ( -0.250 -0.988 0.681) 1.225 3.738 ( 1.993 0.222 -0.327) 2.032 3.879 ( -0.231 -0.631 -0.362) 0.763 4.055 ( -7.764 7.806 0.120) 11.010 4.550 ( 7.297 0.195 0.536) 7.319 4.760 ( -0.437 -9.730 -1.345) 9.832 ======================= Grid point 34 (26/231) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -2.805 -0.414 0.189) 2.842 2.076 ( -2.527 3.300 1.104) 4.301 2.157 ( -2.332 0.908 -0.209) 2.512 2.408 ( -1.561 -3.398 -1.442) 4.008 2.678 ( -6.690 9.858 -4.601) 12.771 3.157 ( -0.625 3.601 4.495) 5.794 3.603 ( -0.337 -1.744 -1.285) 2.192 3.743 ( -0.794 -1.177 0.203) 1.434 3.899 ( 2.015 0.448 1.453) 2.524 4.047 ( -3.651 10.521 -0.716) 11.160 4.535 ( -3.881 -6.181 -0.876) 7.351 4.793 ( 10.644 -3.983 1.815) 11.509 ======================= Grid point 35 (27/231) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -8.064 -3.886 3.286) 9.536 2.013 ( -8.420 1.208 3.553) 9.219 2.145 ( -1.473 3.889 -3.357) 5.345 2.319 ( -3.055 -3.915 -1.236) 5.117 2.660 ( -2.260 5.678 -4.642) 7.674 3.136 ( -7.541 0.853 2.470) 7.981 3.575 ( 0.357 -1.975 -1.941) 2.792 3.704 ( -2.006 -0.798 0.807) 2.305 3.955 ( 2.870 0.485 1.400) 3.230 4.119 ( -0.501 10.566 -1.456) 10.678 4.401 ( -4.142 -3.710 -0.073) 5.562 4.972 ( 12.830 -3.711 2.897) 13.667 ======================= Grid point 36 (28/231) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -12.683 -3.390 2.821) 13.428 1.834 ( -13.739 0.747 2.997) 14.082 2.140 ( -3.229 3.902 -2.703) 5.741 2.237 ( -1.248 -3.563 0.543) 3.814 2.689 ( 2.105 1.970 -1.101) 3.086 2.894 ( -18.093 -2.420 -2.111) 18.375 3.567 ( 0.959 -1.374 -0.865) 1.886 3.674 ( -1.381 0.254 0.636) 1.542 3.998 ( 0.715 0.078 0.283) 0.773 4.231 ( 4.186 6.300 -1.727) 7.759 4.333 ( -0.832 -1.201 0.752) 1.643 5.185 ( 12.924 -1.554 2.577) 13.270 ======================= Grid point 37 (29/231) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -16.626 0.000 0.000) 16.626 1.568 ( -17.442 0.000 0.000) 17.442 2.094 ( -3.046 0.000 0.000) 3.046 2.183 ( -5.181 0.000 0.000) 5.181 2.476 ( -23.331 0.000 0.000) 23.331 2.782 ( 5.914 -0.000 -0.000) 5.914 3.568 ( 0.037 -0.000 -0.000) 0.037 3.660 ( -0.505 0.000 0.000) 0.505 3.980 ( -2.554 0.000 0.000) 2.554 4.340 ( 1.948 -0.000 -0.000) 1.948 4.387 ( 9.701 -0.000 -0.000) 9.701 5.397 ( 10.885 -0.000 -0.000) 10.885 ======================= Grid point 42 (30/231) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.000 18.469 9.189) 20.629 1.390 ( 0.000 18.263 3.719) 18.638 1.882 ( 0.000 -1.615 -7.566) 7.736 2.068 ( 0.000 22.772 4.253) 23.165 2.311 ( 0.000 7.985 -8.708) 11.815 2.787 ( -0.000 -6.068 2.721) 6.650 3.573 ( 0.000 2.199 -1.023) 2.426 3.675 ( -0.000 -0.696 1.357) 1.525 3.912 ( 0.000 2.982 -0.838) 3.097 4.261 ( 0.000 -6.303 -4.106) 7.523 4.496 ( -0.000 -10.493 3.405) 11.032 5.548 ( 0.000 -5.287 -3.608) 6.401 ======================= Grid point 43 (31/231) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -5.116 16.055 6.962) 18.232 1.609 ( 2.571 15.399 -0.488) 15.620 1.914 ( 6.743 1.548 -5.695) 8.961 2.243 ( 1.075 3.478 -0.124) 3.642 2.441 ( 5.359 12.940 -7.812) 16.037 2.783 ( 2.164 1.177 8.050) 8.419 3.586 ( -0.648 1.720 0.212) 1.850 3.674 ( 0.020 0.254 0.406) 0.479 3.957 ( 2.096 1.416 -0.711) 2.627 4.202 ( 2.846 -7.423 -1.844) 8.161 4.404 ( -1.326 -6.550 1.653) 6.884 5.410 ( -7.151 -6.350 -3.905) 10.330 ======================= Grid point 44 (32/231) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -2.183 10.000 0.894) 10.275 1.817 ( 2.823 14.447 0.998) 14.754 2.078 ( 8.270 4.811 -2.740) 9.952 2.282 ( 1.194 2.746 -0.360) 3.016 2.550 ( 4.796 -3.312 -3.631) 6.867 2.965 ( 5.493 11.515 4.693) 13.594 3.592 ( -0.160 0.469 2.244) 2.298 3.683 ( 0.034 1.150 -0.343) 1.201 3.978 ( -0.351 -0.482 -1.470) 1.586 4.208 ( 5.581 -5.853 0.287) 8.092 4.340 ( -1.448 -0.747 0.004) 1.629 5.161 ( -10.791 -7.615 -4.001) 13.800 ======================= Grid point 45 (33/231) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 1.771 9.007 0.681) 9.205 1.980 ( 1.682 9.239 -0.652) 9.414 2.250 ( 4.955 4.726 0.422) 6.860 2.326 ( -0.151 0.833 4.536) 4.615 2.625 ( 8.773 0.433 -4.436) 9.840 3.133 ( 1.210 6.526 -1.031) 6.717 3.610 ( 1.082 -0.477 3.400) 3.599 3.692 ( -0.302 1.379 -0.532) 1.509 3.933 ( -2.192 -1.747 -1.731) 3.294 4.254 ( 2.330 -1.062 0.955) 2.733 4.355 ( 1.672 3.592 -0.441) 3.987 4.879 ( -8.973 -9.458 -3.040) 13.387 ======================= Grid point 46 (34/231) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 1.765 8.433 0.856) 8.658 2.074 ( 1.312 5.206 -1.327) 5.530 2.276 ( -3.373 -1.594 3.977) 5.453 2.371 ( 3.055 -0.231 1.266) 3.315 2.815 ( 5.457 9.931 -2.926) 11.703 3.154 ( -1.377 2.318 -2.372) 3.592 3.626 ( -0.062 -0.912 2.132) 2.320 3.701 ( 0.932 -0.168 -0.434) 1.042 3.880 ( -1.201 -0.963 -0.885) 1.776 4.256 ( -4.640 5.462 0.122) 7.168 4.447 ( 4.735 1.638 0.439) 5.029 4.663 ( -2.460 -10.570 -1.432) 10.947 ======================= Grid point 47 (35/231) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -2.660 4.576 0.197) 5.297 2.126 ( 0.124 2.766 -0.137) 2.772 2.205 ( -2.768 -1.420 1.593) 3.494 2.386 ( 0.016 -2.446 -0.493) 2.496 2.908 ( -6.838 10.959 -3.817) 13.469 3.190 ( 2.836 2.711 2.443) 4.621 3.600 ( -1.765 -0.963 -0.538) 2.081 3.716 ( 1.958 -2.356 0.210) 3.070 3.874 ( 1.149 -0.100 0.555) 1.280 4.231 ( -5.410 8.809 -0.363) 10.344 4.508 ( 0.459 -4.148 -0.203) 4.178 4.588 ( 6.205 -6.236 0.439) 8.808 ======================= Grid point 48 (36/231) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -7.191 -0.174 0.532) 7.213 2.124 ( -2.809 0.748 0.745) 3.000 2.184 ( -0.265 1.735 -0.452) 1.813 2.331 ( -2.619 -2.555 -0.987) 3.789 2.820 ( -9.503 4.951 -2.351) 10.970 3.253 ( -1.792 2.518 2.890) 4.232 3.555 ( -1.032 -1.406 -1.575) 2.350 3.717 ( 0.079 -1.195 0.412) 1.266 3.912 ( 2.596 0.047 0.810) 2.720 4.245 ( -3.101 7.293 -0.587) 7.946 4.433 ( -3.112 -2.751 -0.319) 4.166 4.708 ( 12.160 -4.228 1.071) 12.918 ======================= Grid point 49 (37/231) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -9.213 0.000 0.000) 9.213 2.036 ( -8.059 0.000 0.000) 8.059 2.204 ( 0.716 -0.000 -0.000) 0.716 2.246 ( -4.629 0.000 0.000) 4.629 2.708 ( -4.291 0.000 0.000) 4.291 3.156 ( -11.171 0.000 0.000) 11.171 3.542 ( 0.675 -0.000 -0.000) 0.675 3.700 ( -1.267 0.000 0.000) 1.267 3.964 ( 2.827 -0.000 -0.000) 2.827 4.242 ( -1.140 0.000 0.000) 1.140 4.361 ( -2.988 0.000 0.000) 2.988 4.931 ( 14.504 -0.000 -0.000) 14.504 ======================= Grid point 56 (38/231) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 11.020 -2.759) 11.360 1.740 ( 0.000 9.970 -3.613) 10.604 1.831 ( -0.000 4.698 3.287) 5.733 2.244 ( 0.000 0.860 -4.609) 4.689 2.464 ( 0.000 2.890 -1.786) 3.397 2.860 ( -0.000 12.168 8.274) 14.714 3.618 ( 0.000 2.474 -0.367) 2.502 3.676 ( -0.000 0.218 0.407) 0.461 3.934 ( 0.000 -0.862 -0.274) 0.905 4.084 ( -0.000 -8.558 -0.198) 8.561 4.377 ( -0.000 -1.626 -0.324) 1.658 5.394 ( 0.000 -7.556 -3.465) 8.313 ======================= Grid point 57 (39/231) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -2.851 2.505 -6.567) 7.585 1.927 ( 11.214 3.569 -6.603) 13.494 1.963 ( -0.347 12.414 6.407) 13.974 2.267 ( 2.039 3.193 -2.168) 4.365 2.462 ( 0.394 -4.145 2.568) 4.892 3.047 ( 2.081 13.908 4.362) 14.724 3.624 ( -1.443 1.241 1.511) 2.430 3.686 ( 0.487 0.955 -0.635) 1.246 3.957 ( 3.350 -1.238 -0.497) 3.606 4.027 ( 3.194 -7.640 0.280) 8.286 4.370 ( -1.024 2.640 -0.824) 2.949 5.237 ( -6.996 -8.303 -3.344) 11.361 ======================= Grid point 58 (40/231) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 3.288 3.902 -2.527) 5.694 2.036 ( 2.831 2.448 -2.082) 4.283 2.194 ( 7.404 8.846 2.862) 11.886 2.346 ( 1.241 1.795 2.465) 3.292 2.450 ( 5.451 -1.990 -1.834) 6.086 3.196 ( 0.244 8.403 -0.225) 8.410 3.614 ( -0.839 -0.316 3.139) 3.265 3.704 ( 0.379 1.265 -0.944) 1.623 3.950 ( -1.694 -0.886 -1.546) 2.458 4.093 ( 9.908 -4.985 0.626) 11.109 4.394 ( -0.768 5.400 -0.145) 5.456 4.977 ( -11.011 -8.158 -2.720) 13.971 ======================= Grid point 59 (41/231) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 5.359 5.721 0.626) 7.863 2.098 ( 1.542 3.131 -0.842) 3.590 2.305 ( -1.532 -4.586 3.819) 6.161 2.346 ( 0.993 3.324 1.589) 3.816 2.682 ( 15.333 6.061 -2.853) 16.732 3.222 ( -3.120 3.735 -3.100) 5.770 3.611 ( 0.395 -1.345 2.520) 2.884 3.712 ( -0.732 0.873 -0.504) 1.246 3.902 ( -2.300 -0.365 -1.011) 2.539 4.231 ( 8.685 -1.532 0.193) 8.821 4.440 ( -0.211 4.332 0.542) 4.371 4.694 ( -10.534 -6.783 -1.563) 12.626 ======================= Grid point 60 (42/231) ======================= q-point: ( 0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 1.168 4.536 0.869) 4.763 2.146 ( 0.314 3.040 0.078) 3.057 2.223 ( -2.179 -4.333 0.889) 4.931 2.371 ( -0.267 -0.170 0.461) 0.559 3.002 ( 11.705 7.272 -0.735) 13.800 3.166 ( -3.804 0.096 -2.018) 4.307 3.621 ( 1.247 -0.320 0.725) 1.477 3.678 ( -2.758 -1.334 0.029) 3.064 3.868 ( -0.680 -0.095 -0.147) 0.703 4.352 ( 3.463 3.305 -0.020) 4.787 4.464 ( 0.107 -0.273 0.497) 0.577 4.490 ( -4.467 -4.754 -0.560) 6.547 ======================= Grid point 61 (43/231) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -6.102 0.000 0.000) 6.102 2.156 ( -0.749 0.000 0.000) 0.749 2.190 ( 0.210 -0.000 -0.000) 0.210 2.353 ( -1.364 0.000 0.000) 1.364 3.022 ( -9.458 0.000 0.000) 9.458 3.234 ( 6.448 -0.000 -0.000) 6.448 3.590 ( -3.964 0.000 0.000) 3.964 3.676 ( 3.261 -0.000 -0.000) 3.261 3.876 ( 1.447 -0.000 -0.000) 1.447 4.355 ( -4.763 0.000 0.000) 4.763 4.448 ( -0.206 0.000 0.000) 0.206 4.505 ( 7.339 -0.000 -0.000) 7.339 ======================= Grid point 70 (44/231) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.000 -0.669 -6.632) 6.665 1.731 ( 0.000 -2.946 -11.485) 11.857 2.112 ( -0.000 10.911 5.832) 12.372 2.295 ( 0.000 5.573 1.178) 5.697 2.433 ( -0.000 -4.281 4.176) 5.980 3.180 ( -0.000 11.826 3.455) 12.320 3.661 ( -0.000 1.397 0.888) 1.656 3.688 ( 0.000 1.120 -1.117) 1.581 3.848 ( -0.000 -6.732 2.165) 7.071 3.980 ( 0.000 -1.493 -1.401) 2.048 4.422 ( 0.000 6.029 -0.621) 6.061 5.197 ( 0.000 -9.444 -3.171) 9.962 ======================= Grid point 71 (45/231) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 1.799 -0.346 -4.689) 5.034 1.833 ( 11.480 -3.543 -7.542) 14.185 2.246 ( 2.346 8.849 4.681) 10.282 2.355 ( 0.165 2.210 2.634) 3.442 2.402 ( -0.158 -1.463 1.235) 1.921 3.283 ( -0.616 6.948 1.084) 7.059 3.647 ( -2.039 -0.201 2.062) 2.907 3.702 ( 0.612 1.187 -1.272) 1.845 3.876 ( 8.123 -4.400 1.017) 9.294 3.960 ( -0.685 -0.556 -1.187) 1.479 4.484 ( -1.253 7.899 0.187) 8.000 5.034 ( -6.036 -9.188 -2.644) 11.307 ======================= Grid point 72 (46/231) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 7.683 1.787 -0.415) 7.899 1.989 ( 10.602 -1.846 -3.302) 11.257 2.322 ( -2.478 -1.564 3.232) 4.362 2.383 ( 0.165 3.828 1.703) 4.193 2.480 ( 10.087 2.582 -1.147) 10.475 3.301 ( -2.639 2.610 -0.958) 3.834 3.617 ( -1.387 -0.678 1.581) 2.210 3.720 ( 0.462 0.697 -0.606) 1.032 3.934 ( -1.542 -0.013 -0.684) 1.687 4.022 ( 11.129 -2.019 0.273) 11.314 4.526 ( -2.536 5.929 0.676) 6.484 4.805 ( -9.252 -6.329 -1.528) 11.313 ======================= Grid point 73 (47/231) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 7.237 -0.000 -0.000) 7.237 2.122 ( 5.371 -0.000 -0.000) 5.371 2.256 ( -4.150 0.000 0.000) 4.150 2.388 ( -1.064 0.000 0.000) 1.064 2.748 ( 16.983 -0.000 -0.000) 16.983 3.250 ( -4.144 0.000 0.000) 4.144 3.601 ( -0.023 0.000 0.000) 0.023 3.720 ( -1.128 0.000 0.000) 1.128 3.897 ( -2.331 0.000 0.000) 2.331 4.210 ( 10.575 -0.000 -0.000) 10.575 4.508 ( -2.962 0.000 0.000) 2.962 4.602 ( -9.140 0.000 0.000) 9.140 ======================= Grid point 85 (48/231) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.000 -3.192 -5.366) 6.244 1.672 ( 0.000 -0.311 -2.368) 2.388 2.294 ( -0.000 4.025 2.013) 4.500 2.370 ( -0.000 -1.775 2.674) 3.210 2.415 ( 0.000 2.538 0.059) 2.538 3.349 ( -0.000 3.548 0.920) 3.665 3.682 ( -0.000 0.235 0.663) 0.703 3.703 ( 0.000 0.769 -0.819) 1.123 3.757 ( -0.000 -2.701 1.033) 2.891 3.958 ( 0.000 -0.291 -0.640) 0.703 4.581 ( 0.000 7.479 0.585) 7.502 4.989 ( 0.000 -7.844 -1.956) 8.084 ======================= Grid point 86 (49/231) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 5.581 -0.000 -0.000) 5.581 1.765 ( 10.252 -0.000 -0.000) 10.252 2.353 ( -1.249 0.000 0.000) 1.249 2.358 ( 4.567 -0.000 -0.000) 4.567 2.423 ( -0.682 0.000 0.000) 0.682 3.354 ( -1.638 0.000 0.000) 1.638 3.649 ( -2.231 0.000 0.000) 2.231 3.712 ( 0.598 -0.000 -0.000) 0.598 3.835 ( 8.243 -0.000 -0.000) 8.243 3.951 ( -0.562 0.000 0.000) 0.562 4.610 ( -1.915 0.000 0.000) 1.915 4.892 ( -5.208 0.000 0.000) 5.208 ======================= Grid point 187 (50/231) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( -0.000 0.000 21.068) 21.068 0.207 ( -0.000 0.000 21.068) 21.068 0.333 ( -0.000 0.000 34.071) 34.071 2.019 ( 0.000 -0.000 -2.611) 2.611 2.019 ( 0.000 -0.000 -2.611) 2.611 3.531 ( 0.000 -0.000 -0.296) 0.296 3.531 ( 0.000 -0.000 -0.296) 0.296 3.595 ( 0.000 -0.000 -9.117) 9.117 3.712 ( -0.000 0.000 0.720) 0.720 3.712 ( -0.000 0.000 0.720) 0.720 4.565 ( -0.000 0.000 5.102) 5.102 5.702 ( 0.000 -0.000 -0.387) 0.387 ======================= Grid point 188 (51/231) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 12.015 6.937 6.966) 15.525 0.436 ( 12.120 6.998 10.293) 17.373 0.944 ( 28.364 16.376 17.908) 37.328 2.026 ( 2.236 1.291 -5.387) 5.974 2.035 ( 1.078 0.622 -1.453) 1.913 3.033 ( -3.776 -2.180 -1.358) 4.567 3.540 ( 0.638 0.368 -0.147) 0.751 3.698 ( -1.136 -0.656 0.639) 1.459 3.766 ( 4.197 2.423 1.131) 4.977 4.464 ( 0.287 0.166 -9.112) 9.118 4.833 ( 7.470 4.313 -9.924) 13.149 5.641 ( -3.699 -2.136 -7.104) 8.289 ======================= Grid point 189 (52/231) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 15.224 8.790 0.550) 17.588 0.772 ( 14.146 8.167 0.693) 16.349 1.652 ( 26.996 15.586 10.660) 32.944 2.059 ( 1.208 0.697 -0.123) 1.400 2.076 ( 3.557 2.054 -6.634) 7.802 2.967 ( -1.689 -0.975 -1.427) 2.416 3.561 ( 1.300 0.750 -0.397) 1.552 3.668 ( -1.479 -0.854 0.734) 1.858 3.886 ( 4.767 2.752 2.214) 5.933 4.405 ( -2.610 -1.507 -4.009) 5.016 4.781 ( -8.672 -5.007 5.315) 11.336 5.511 ( -4.380 -2.529 -11.966) 12.991 ======================= Grid point 190 (53/231) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 15.492 8.944 -2.344) 18.041 1.090 ( 13.223 7.634 -5.018) 16.072 2.090 ( 1.178 0.680 1.484) 2.013 2.120 ( 6.011 3.471 -10.678) 12.736 2.288 ( 19.929 11.506 10.256) 25.193 2.946 ( -0.322 -0.186 3.292) 3.312 3.598 ( 1.884 1.088 -1.131) 2.452 3.641 ( -0.837 -0.484 1.156) 1.507 3.977 ( 2.068 1.194 1.336) 2.737 4.334 ( -2.045 -1.181 -3.053) 3.860 4.518 ( -14.441 -8.338 7.510) 18.288 5.365 ( -4.622 -2.669 -11.434) 12.618 ======================= Grid point 191 (54/231) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 11.753 6.786 -8.427) 15.975 1.412 ( 13.516 7.803 -4.424) 16.221 2.123 ( 0.949 0.548 3.381) 3.554 2.218 ( 5.397 3.116 -4.865) 7.906 2.672 ( 7.912 4.568 3.147) 9.663 2.991 ( 3.280 1.894 7.999) 8.850 3.617 ( 0.118 0.068 -0.501) 0.519 3.662 ( 2.171 1.253 0.251) 2.519 3.983 ( -1.657 -0.956 -0.572) 1.996 4.190 ( -13.768 -7.949 4.922) 16.642 4.317 ( 1.713 0.989 -2.222) 2.975 5.222 ( -4.929 -2.846 -7.814) 9.667 ======================= Grid point 192 (55/231) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 10.575 6.105 -9.023) 15.183 1.671 ( 9.690 5.595 -5.865) 12.633 2.153 ( 0.206 0.119 5.062) 5.068 2.342 ( 5.468 3.157 -1.287) 6.444 2.696 ( -4.499 -2.598 4.494) 6.869 3.085 ( 0.798 0.461 3.827) 3.936 3.622 ( 0.415 0.239 -0.030) 0.480 3.714 ( 2.031 1.173 -0.283) 2.362 3.906 ( -4.474 -2.583 0.998) 5.261 3.954 ( -5.864 -3.386 0.209) 6.775 4.425 ( 7.580 4.376 -0.700) 8.781 5.076 ( -5.924 -3.420 -4.338) 8.100 ======================= Grid point 193 (56/231) ======================= q-point: ( 0.54 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 7.971 4.602 -6.899) 11.502 1.829 ( 5.326 3.075 -5.542) 8.279 2.155 ( -1.695 -0.979 5.104) 5.466 2.430 ( 1.188 0.686 -0.173) 1.383 2.569 ( -5.528 -3.191 1.406) 6.536 3.070 ( -1.296 -0.748 3.503) 3.809 3.632 ( 0.309 0.178 0.214) 0.416 3.748 ( 0.835 0.482 -0.342) 1.023 3.829 ( -2.119 -1.223 0.614) 2.522 3.884 ( -0.686 -0.396 -0.248) 0.830 4.623 ( 7.235 4.177 0.362) 8.362 4.922 ( -5.120 -2.956 -1.685) 6.147 ======================= Grid point 194 (57/231) ======================= q-point: (-0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -0.807 -0.466 1.020) 1.382 1.888 ( 0.398 0.230 -1.313) 1.391 2.099 ( -3.620 -2.090 1.251) 4.363 2.424 ( 0.275 0.159 -1.088) 1.133 2.476 ( -1.763 -1.018 -6.332) 6.651 3.087 ( 0.856 0.494 4.769) 4.870 3.635 ( -0.189 -0.109 0.471) 0.520 3.749 ( -0.705 -0.407 -0.295) 0.866 3.803 ( 0.365 0.211 -1.696) 1.747 3.907 ( 2.048 1.182 1.790) 2.966 4.607 ( -7.120 -4.111 -1.141) 8.300 4.967 ( 7.548 4.358 2.480) 9.062 ======================= Grid point 195 (58/231) ======================= q-point: (-0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -8.443 -4.875 8.682) 13.055 1.801 ( -9.047 -5.223 6.899) 12.519 2.035 ( -0.406 -0.235 -6.519) 6.536 2.356 ( -3.706 -2.140 -0.253) 4.287 2.543 ( 6.922 3.997 -9.971) 12.779 3.054 ( -6.354 -3.669 0.790) 7.380 3.629 ( -0.399 -0.230 0.583) 0.743 3.715 ( -1.971 -1.138 -0.187) 2.283 3.861 ( 5.561 3.210 -2.489) 6.887 3.976 ( 3.111 1.796 1.456) 3.876 4.434 ( -5.970 -3.447 0.175) 6.896 5.168 ( 7.928 4.577 4.331) 10.128 ======================= Grid point 196 (59/231) ======================= q-point: (-0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -14.747 -8.514 7.894) 18.769 1.556 ( -12.797 -7.388 10.315) 18.021 2.022 ( 0.736 0.425 -6.829) 6.881 2.286 ( -2.812 -1.623 1.162) 3.448 2.637 ( -2.946 -1.701 -0.071) 3.403 2.798 ( -8.172 -4.718 -10.242) 13.926 3.624 ( -0.154 -0.089 0.096) 0.202 3.662 ( -2.279 -1.316 0.314) 2.650 3.971 ( 1.464 0.845 -1.660) 2.369 4.117 ( 10.648 6.148 -2.284) 12.506 4.356 ( -0.851 -0.492 1.668) 1.936 5.362 ( 7.130 4.117 5.538) 9.923 ======================= Grid point 197 (60/231) ======================= q-point: (-0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -16.929 -9.774 8.014) 21.127 1.248 ( -15.854 -9.153 9.529) 20.638 2.018 ( 0.605 0.349 -5.721) 5.763 2.101 ( -19.388 -11.194 -6.756) 23.385 2.316 ( -9.615 -5.551 7.056) 13.154 2.836 ( 5.815 3.357 -6.577) 9.399 3.596 ( -1.868 -1.078 -1.163) 2.450 3.646 ( 0.567 0.327 1.442) 1.583 3.942 ( -2.764 -1.596 -1.998) 3.766 4.348 ( 5.350 3.089 -3.772) 7.238 4.438 ( 10.174 5.874 1.396) 11.831 5.535 ( 5.921 3.419 5.090) 8.524 ======================= Grid point 198 (61/231) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -17.027 -9.831 9.267) 21.735 0.881 ( -17.589 -10.155 8.789) 22.130 1.464 ( -29.391 -16.969 -5.234) 34.339 2.014 ( 0.495 0.286 -4.673) 4.708 2.191 ( -5.186 -2.994 3.153) 6.767 2.949 ( 4.689 2.707 -2.513) 5.969 3.555 ( -1.190 -0.687 -0.952) 1.671 3.673 ( 1.172 0.677 1.138) 1.768 3.847 ( -4.357 -2.516 -1.630) 5.289 4.432 ( 3.548 2.048 -1.831) 4.487 4.707 ( 10.638 6.142 -1.470) 12.371 5.665 ( 3.841 2.218 2.284) 4.989 ======================= Grid point 201 (62/231) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.000 21.357 5.463) 22.044 0.597 ( -0.000 15.746 15.905) 22.381 0.883 ( -0.000 25.283 20.459) 32.524 1.966 ( 0.000 -1.444 -5.828) 6.004 2.069 ( 0.000 5.257 -2.817) 5.964 3.021 ( 0.000 -6.281 -2.034) 6.602 3.527 ( 0.000 0.227 -0.735) 0.769 3.712 ( -0.000 -0.771 1.317) 1.526 3.740 ( 0.000 3.682 -0.548) 3.723 4.415 ( 0.000 3.391 -14.475) 14.867 4.783 ( 0.000 7.788 -5.352) 9.450 5.670 ( 0.000 -0.892 -5.802) 5.870 ======================= Grid point 202 (63/231) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -2.337 16.390 14.379) 21.928 0.810 ( 3.835 22.047 0.235) 22.379 1.443 ( 20.694 21.625 12.284) 32.354 1.966 ( 3.825 -1.187 -5.747) 7.005 2.112 ( -0.613 5.810 -3.510) 6.816 2.950 ( -0.342 -3.754 -3.460) 5.117 3.542 ( 1.196 0.304 -0.410) 1.301 3.685 ( -1.423 -0.785 0.643) 1.748 3.839 ( 4.696 3.552 1.346) 6.040 4.390 ( 0.032 -2.301 -6.873) 7.248 4.804 ( -0.194 -5.998 2.328) 6.436 5.566 ( -6.804 -0.692 -8.913) 11.234 ======================= Grid point 203 (64/231) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 5.268 13.859 7.787) 16.747 1.102 ( 5.454 19.860 -3.698) 20.924 1.950 ( 10.833 5.726 -7.295) 14.260 2.125 ( 14.379 12.007 7.669) 20.242 2.144 ( 0.494 4.439 -1.629) 4.754 2.921 ( 1.544 -2.769 -0.217) 3.178 3.570 ( 1.721 0.489 -0.263) 1.808 3.657 ( -1.201 -0.406 0.545) 1.380 3.949 ( 3.352 1.937 1.453) 4.135 4.336 ( -1.077 -2.489 -3.843) 4.704 4.662 ( -7.792 -10.010 6.853) 14.418 5.392 ( -6.864 -2.153 -11.088) 13.217 ======================= Grid point 204 (65/231) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 7.831 10.189 0.633) 12.866 1.385 ( 6.469 17.532 -5.171) 19.389 2.088 ( 6.124 2.160 -3.530) 7.391 2.179 ( 0.785 4.491 -2.415) 5.160 2.561 ( 12.874 8.930 4.136) 16.205 2.956 ( 4.147 -0.717 5.032) 6.560 3.612 ( 2.262 0.807 -0.487) 2.450 3.639 ( -0.695 -0.103 0.946) 1.178 3.991 ( 0.077 -0.213 -0.453) 0.506 4.294 ( -0.036 -0.648 -2.568) 2.649 4.397 ( -13.453 -7.208 5.972) 16.389 5.224 ( -4.236 -4.934 -8.918) 11.037 ======================= Grid point 205 (66/231) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 8.504 7.445 -3.979) 11.982 1.643 ( 5.615 14.597 -5.467) 16.567 2.179 ( 0.920 2.952 2.896) 4.237 2.272 ( 5.373 4.078 -1.861) 6.997 2.721 ( 1.148 -0.948 1.330) 1.997 3.071 ( 3.812 1.523 4.958) 6.437 3.630 ( -0.611 0.940 0.419) 1.197 3.668 ( 3.163 -0.005 0.401) 3.189 3.953 ( -2.470 -1.369 -1.773) 3.335 4.116 ( -13.305 -1.555 3.081) 13.746 4.341 ( 5.201 2.536 -1.482) 5.973 5.080 ( -2.842 -6.997 -4.982) 9.048 ======================= Grid point 206 (67/231) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 8.182 5.042 -5.471) 11.059 1.836 ( 3.288 11.451 -5.635) 13.179 2.209 ( -1.867 1.762 5.024) 5.642 2.397 ( 4.235 2.717 -0.563) 5.064 2.655 ( -5.821 -2.331 0.553) 6.294 3.104 ( -1.073 -0.105 3.405) 3.572 3.634 ( -0.099 0.351 0.641) 0.737 3.723 ( 2.376 0.563 -0.163) 2.448 3.895 ( -1.469 -0.961 -0.835) 1.944 3.938 ( -8.426 3.138 0.779) 9.025 4.509 ( 9.310 3.601 0.024) 9.982 4.938 ( -3.338 -7.694 -2.293) 8.695 ======================= Grid point 207 (68/231) ======================= q-point: (-0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 4.997 1.062 -4.555) 6.844 1.959 ( 0.659 8.222 -3.399) 8.921 2.172 ( -4.508 -0.956 4.482) 6.428 2.447 ( -0.361 0.543 -0.586) 0.877 2.520 ( -6.462 0.982 -4.133) 7.733 3.113 ( -0.170 1.922 5.764) 6.079 3.631 ( -0.120 -0.935 0.055) 0.944 3.752 ( 0.192 0.174 -0.413) 0.488 3.867 ( -3.725 4.949 -0.743) 6.239 3.895 ( 0.520 1.224 1.306) 1.864 4.640 ( -0.364 -3.030 -0.819) 3.160 4.858 ( 5.505 -2.428 0.866) 6.078 ======================= Grid point 208 (69/231) ======================= q-point: (-0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -1.562 -5.099 1.601) 5.568 1.985 ( -5.293 3.672 3.134) 7.164 2.080 ( -5.116 0.423 -1.035) 5.237 2.387 ( -3.177 -3.161 -2.020) 4.916 2.490 ( 0.589 7.050 -7.580) 10.369 3.133 ( -3.335 0.592 4.479) 5.616 3.614 ( 0.331 -2.058 -0.488) 2.141 3.727 ( -1.878 -1.136 0.067) 2.196 3.895 ( -0.923 9.089 -1.497) 9.257 3.945 ( 2.665 1.189 1.687) 3.371 4.498 ( -6.096 -5.408 -0.651) 8.175 5.030 ( 11.142 -0.200 2.814) 11.494 ======================= Grid point 209 (70/231) ======================= q-point: (-0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -9.073 -9.943 7.471) 15.395 1.841 ( -13.299 -0.222 5.667) 14.457 2.037 ( -2.271 4.231 -5.212) 7.087 2.306 ( -1.931 -2.709 -0.129) 3.329 2.589 ( 5.040 5.743 -7.575) 10.760 2.965 ( -14.569 -4.647 -0.236) 15.294 3.605 ( 1.086 -2.162 -0.490) 2.469 3.682 ( -1.847 -1.000 0.774) 2.238 3.978 ( 0.277 3.978 -0.610) 4.034 4.041 ( 5.442 7.557 -1.128) 9.381 4.374 ( -2.551 -2.561 0.586) 3.662 5.233 ( 10.995 -0.725 3.620) 11.599 ======================= Grid point 210 (71/231) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -14.295 -11.586 7.971) 20.053 1.580 ( -17.382 -0.656 5.065) 18.117 2.026 ( -1.682 3.703 -5.449) 6.800 2.234 ( -4.923 -3.274 -0.385) 5.925 2.551 ( -21.602 -6.478 2.550) 22.696 2.732 ( 6.576 3.482 -7.171) 10.334 3.592 ( -0.083 -2.127 -0.817) 2.280 3.657 ( -0.779 0.315 1.209) 1.472 3.976 ( -2.190 0.354 -1.131) 2.490 4.255 ( 8.328 7.694 -3.529) 11.874 4.367 ( 3.249 0.514 2.214) 3.965 5.422 ( 9.844 -0.835 2.838) 10.279 ======================= Grid point 211 (72/231) ======================= q-point: (-0.08 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -16.182 -10.986 7.916) 21.099 1.247 ( -20.357 -1.869 2.550) 20.601 1.881 ( -28.691 -4.212 -0.151) 28.999 2.018 ( -1.124 2.798 -4.968) 5.811 2.261 ( -6.098 -3.754 1.359) 7.289 2.869 ( 6.130 2.609 -1.966) 6.947 3.563 ( -0.880 -0.770 -0.634) 1.330 3.663 ( 0.582 0.126 0.853) 1.041 3.913 ( -4.457 -0.023 -0.695) 4.511 4.374 ( 3.751 1.472 -2.883) 4.954 4.563 ( 11.477 4.418 1.514) 12.391 5.571 ( 7.481 -1.479 -0.353) 7.634 ======================= Grid point 215 (73/231) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 20.873 3.367) 21.143 1.025 ( -0.000 17.167 11.899) 20.888 1.537 ( -0.000 27.716 11.579) 30.038 1.890 ( 0.000 -1.607 -7.521) 7.691 2.167 ( 0.000 5.867 -5.393) 7.969 2.896 ( 0.000 -4.515 -2.849) 5.339 3.535 ( 0.000 1.134 -0.913) 1.456 3.700 ( -0.000 -1.173 1.448) 1.863 3.830 ( 0.000 4.632 0.089) 4.633 4.336 ( 0.000 -2.941 -6.889) 7.491 4.737 ( -0.000 -9.151 3.965) 9.973 5.599 ( 0.000 -1.700 -7.771) 7.955 ======================= Grid point 216 (74/231) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -3.731 17.742 11.152) 21.285 1.247 ( 1.292 19.920 -0.293) 19.964 1.849 ( 4.310 5.983 -7.751) 10.698 2.022 ( 13.522 16.042 8.400) 22.600 2.193 ( -0.504 4.832 -7.273) 8.747 2.858 ( 1.181 -3.602 0.436) 3.816 3.554 ( 0.836 1.189 -0.179) 1.465 3.677 ( -1.258 -0.361 0.436) 1.379 3.914 ( 3.442 2.721 0.808) 4.462 4.291 ( 0.820 -3.469 -4.556) 5.785 4.633 ( -1.204 -12.216 4.971) 13.243 5.481 ( -7.367 -2.380 -8.192) 11.271 ======================= Grid point 217 (75/231) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -1.824 14.644 5.836) 15.869 1.477 ( 3.083 18.554 -1.622) 18.878 1.974 ( 7.842 3.944 -6.077) 10.676 2.210 ( 0.373 3.780 -4.060) 5.560 2.449 ( 12.154 11.679 2.306) 17.013 2.882 ( 4.021 -0.772 4.749) 6.271 3.584 ( 1.279 0.749 1.057) 1.821 3.662 ( -0.742 0.708 -0.264) 1.059 3.976 ( 1.335 0.312 -0.338) 1.412 4.268 ( 1.048 -1.784 -2.690) 3.394 4.483 ( -4.070 -10.629 4.925) 12.402 5.267 ( -9.235 -4.264 -7.932) 12.899 ======================= Grid point 218 (76/231) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 1.501 11.375 1.154) 11.531 1.711 ( 3.260 16.172 -1.741) 16.589 2.147 ( 7.009 4.978 -1.572) 8.740 2.262 ( 1.461 4.692 -0.820) 4.982 2.649 ( 5.506 -0.866 -1.465) 5.763 3.022 ( 5.772 3.923 4.359) 8.228 3.623 ( 1.996 0.088 2.152) 2.937 3.660 ( -0.707 1.524 -0.312) 1.709 3.964 ( -1.352 -1.583 -1.734) 2.709 4.285 ( 1.840 0.552 -0.573) 2.004 4.316 ( -7.138 -2.809 2.108) 7.955 5.046 ( -5.657 -7.735 -5.478) 11.038 ======================= Grid point 219 (77/231) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 3.272 9.607 -0.482) 10.160 1.895 ( 2.162 11.883 -2.953) 12.434 2.269 ( 0.534 3.237 3.177) 4.567 2.351 ( 3.674 3.538 0.600) 5.136 2.691 ( 1.131 0.090 -2.476) 2.723 3.114 ( 1.078 1.023 1.097) 1.847 3.647 ( -0.515 -0.155 1.797) 1.875 3.685 ( 2.320 1.168 -0.010) 2.597 3.906 ( -1.797 -1.834 -1.366) 2.909 4.156 ( -9.914 3.751 0.666) 10.621 4.396 ( 6.769 3.152 -0.345) 7.475 4.877 ( -1.920 -10.218 -2.398) 10.670 ======================= Grid point 220 (78/231) ======================= q-point: ( 0.62 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 2.159 6.751 -1.894) 7.336 2.016 ( 1.174 8.101 -2.633) 8.598 2.254 ( -4.066 -1.309 4.805) 6.429 2.425 ( 1.839 -0.668 -0.395) 1.996 2.673 ( -5.815 7.373 -4.850) 10.569 3.146 ( 1.158 1.976 3.614) 4.279 3.628 ( -1.034 -1.349 0.310) 1.728 3.734 ( 1.968 0.290 -0.351) 2.020 3.880 ( 0.519 -0.260 0.413) 0.712 4.055 ( -7.923 7.611 -0.275) 10.990 4.554 ( 7.023 0.192 0.137) 7.027 4.750 ( 0.373 -9.149 -0.545) 9.173 ======================= Grid point 221 (79/231) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -1.540 1.270 -1.376) 2.425 2.082 ( -0.931 4.415 0.033) 4.512 2.168 ( -4.367 -0.987 2.464) 5.111 2.393 ( -1.982 -3.391 -1.653) 4.262 2.627 ( -7.261 10.297 -5.556) 13.770 3.205 ( -0.456 3.013 5.168) 5.999 3.591 ( -0.695 -2.332 -1.001) 2.631 3.744 ( -0.553 -0.848 -0.077) 1.015 3.913 ( 2.336 0.383 1.476) 2.790 4.039 ( -4.007 10.487 -0.815) 11.256 4.527 ( -3.879 -5.981 -0.735) 7.166 4.809 ( 11.341 -3.945 1.412) 12.090 ======================= Grid point 222 (80/231) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -6.213 -4.400 2.399) 7.983 2.033 ( -7.439 0.047 0.463) 7.454 2.133 ( -2.918 4.371 1.034) 5.357 2.308 ( -2.402 -3.426 -0.877) 4.275 2.607 ( -2.721 7.801 -6.120) 10.281 3.161 ( -9.118 -0.166 2.500) 9.456 3.563 ( 0.654 -1.977 -0.497) 2.141 3.711 ( -1.793 -0.760 0.513) 2.014 3.966 ( 2.633 0.096 0.689) 2.724 4.106 ( -0.903 10.769 -1.265) 10.881 4.399 ( -3.764 -3.534 -0.170) 5.166 4.995 ( 13.405 -4.203 1.665) 14.146 ======================= Grid point 223 (81/231) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -11.867 -6.219 4.230) 14.049 1.845 ( -12.985 -0.941 -0.706) 13.038 2.117 ( -4.368 4.895 -1.950) 6.844 2.249 ( -0.944 -3.065 1.832) 3.694 2.659 ( 3.121 4.306 -4.965) 7.276 2.893 ( -19.270 -1.910 1.742) 19.443 3.565 ( 0.880 -0.987 0.336) 1.364 3.680 ( -1.298 -0.227 0.547) 1.426 3.997 ( 0.422 0.026 -0.398) 0.581 4.217 ( 3.638 7.154 -1.161) 8.109 4.338 ( -0.257 -1.385 0.353) 1.452 5.199 ( 13.122 -3.064 0.295) 13.479 ======================= Grid point 224 (82/231) ======================= q-point: (-0.08 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -16.107 -4.092 3.629) 17.011 1.551 ( -17.401 -2.962 -3.230) 17.944 2.076 ( -3.507 2.995 -3.465) 5.768 2.198 ( -4.658 -0.250 2.571) 5.327 2.465 ( -22.285 -0.987 -1.922) 22.390 2.797 ( 4.541 3.524 2.972) 6.471 3.570 ( -0.150 0.504 0.371) 0.643 3.661 ( -0.466 -0.645 0.173) 0.814 3.979 ( -2.362 0.533 -0.066) 2.422 4.323 ( 2.373 1.451 -2.650) 3.842 4.405 ( 9.335 -0.262 3.035) 9.819 5.381 ( 10.570 -2.343 -3.246) 11.302 ======================= Grid point 229 (83/231) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.000 17.363 0.442) 17.368 1.438 ( -0.000 16.727 6.269) 17.863 1.815 ( 0.000 -0.887 -5.494) 5.565 2.132 ( -0.000 23.329 6.877) 24.322 2.204 ( 0.000 2.818 -11.099) 11.452 2.826 ( -0.000 -1.887 4.717) 5.081 3.564 ( 0.000 2.273 -0.774) 2.401 3.687 ( -0.000 -0.885 1.025) 1.355 3.908 ( 0.000 2.603 0.184) 2.610 4.226 ( 0.000 -4.671 -3.019) 5.562 4.530 ( -0.000 -11.996 3.512) 12.499 5.495 ( 0.000 -3.848 -7.127) 8.099 ======================= Grid point 230 (84/231) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -3.544 10.855 -3.933) 12.077 1.639 ( 1.469 17.270 6.172) 18.399 1.864 ( 6.231 3.372 -4.364) 8.321 2.202 ( 1.364 2.134 -8.501) 8.871 2.415 ( 5.758 12.293 2.626) 13.826 2.861 ( 1.729 3.398 7.780) 8.664 3.589 ( 0.239 2.095 0.432) 2.153 3.675 ( -0.467 0.060 -0.001) 0.471 3.952 ( 1.898 0.873 -0.395) 2.126 4.189 ( 2.768 -5.437 -0.757) 6.148 4.420 ( -0.955 -8.914 1.720) 9.128 5.359 ( -7.367 -4.957 -6.537) 11.026 ======================= Grid point 231 (85/231) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -0.023 8.095 -2.868) 8.588 1.852 ( -0.046 15.581 5.832) 16.636 2.045 ( 10.249 5.338 -4.045) 12.243 2.257 ( 3.501 4.520 -4.569) 7.318 2.538 ( 3.228 -2.479 1.019) 4.196 3.011 ( 3.800 8.553 4.496) 10.383 3.616 ( 0.395 1.048 2.430) 2.675 3.677 ( 0.045 1.029 -0.775) 1.289 3.963 ( -0.556 -0.779 -1.686) 1.938 4.214 ( 5.444 -4.497 0.913) 7.119 4.341 ( -1.134 -2.616 0.322) 2.869 5.115 ( -10.731 -6.287 -5.301) 13.520 ======================= Grid point 232 (86/231) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 2.746 8.996 0.191) 9.407 1.982 ( -0.027 9.107 1.041) 9.166 2.257 ( 5.732 5.674 0.884) 8.114 2.359 ( 1.328 3.387 1.855) 4.084 2.586 ( 8.156 -0.992 -3.267) 8.842 3.124 ( 0.258 4.338 -0.844) 4.427 3.641 ( 0.959 -0.352 2.912) 3.086 3.687 ( -0.216 1.323 -0.586) 1.463 3.916 ( -2.043 -1.556 -1.637) 3.046 4.265 ( 2.219 -1.816 1.313) 3.153 4.350 ( 1.685 4.209 -0.602) 4.574 4.849 ( -8.380 -8.513 -3.022) 12.322 ======================= Grid point 233 (87/231) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 1.243 8.819 1.118) 8.976 2.064 ( 0.840 5.835 -0.648) 5.930 2.313 ( -3.112 -2.227 3.563) 5.229 2.381 ( 2.068 -0.706 0.711) 2.298 2.779 ( 5.143 11.042 -4.251) 12.901 3.138 ( 0.572 1.313 -0.982) 1.737 3.643 ( -1.123 -1.174 1.256) 2.054 3.698 ( 1.189 -0.113 -0.137) 1.203 3.873 ( -0.631 -0.681 -0.370) 0.999 4.256 ( -4.982 5.373 -0.150) 7.329 4.450 ( 4.952 1.859 0.270) 5.296 4.652 ( -1.997 -10.166 -0.836) 10.394 ======================= Grid point 234 (88/231) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -3.225 5.151 0.416) 6.091 2.125 ( 0.419 3.511 -0.114) 3.537 2.222 ( -3.183 -3.158 1.919) 4.877 2.381 ( -0.564 -2.289 -0.473) 2.404 2.866 ( -7.107 12.099 -4.565) 14.756 3.214 ( 4.551 2.089 2.335) 5.526 3.595 ( -2.474 -1.258 -0.388) 2.803 3.718 ( 1.904 -1.980 0.204) 2.754 3.881 ( 1.618 -0.253 0.691) 1.778 4.226 ( -5.531 8.796 -0.524) 10.404 4.506 ( -0.091 -4.256 -0.135) 4.259 4.593 ( 6.926 -5.970 0.481) 9.156 ======================= Grid point 235 (89/231) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -6.859 -0.288 0.711) 6.902 2.121 ( -2.995 0.332 -0.932) 3.154 2.197 ( 0.031 1.389 2.628) 2.972 2.325 ( -2.815 -1.948 -0.354) 3.442 2.792 ( -9.731 7.252 -3.463) 12.620 3.272 ( -1.830 0.482 0.898) 2.095 3.548 ( -0.998 -0.680 0.290) 1.242 3.720 ( 0.102 -1.303 0.130) 1.313 3.917 ( 2.578 -0.533 0.244) 2.643 4.239 ( -3.223 7.649 -0.582) 8.321 4.431 ( -3.104 -2.522 -0.041) 3.999 4.715 ( 12.329 -4.823 0.378) 13.244 ======================= Grid point 236 (90/231) ======================= q-point: (-0.15 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -9.062 -1.811 0.641) 9.264 2.021 ( -8.202 -0.553 -2.637) 8.634 2.227 ( 0.530 0.142 4.226) 4.261 2.246 ( -4.810 0.469 0.087) 4.833 2.697 ( -4.469 3.042 -2.187) 5.831 3.152 ( -10.456 -1.231 -0.720) 10.553 3.552 ( 0.490 0.690 1.925) 2.103 3.699 ( -1.222 -0.497 -0.165) 1.329 3.960 ( 2.814 -0.460 -0.805) 2.963 4.243 ( -1.046 1.010 0.219) 1.470 4.360 ( -3.116 -0.042 -0.131) 3.119 4.924 ( 14.280 -1.340 -1.324) 14.404 ======================= Grid point 237 (91/231) ======================= q-point: (-0.08 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -12.578 0.142 -0.911) 12.612 1.793 ( -14.416 -2.243 -5.047) 15.438 2.161 ( -4.128 -0.897 1.087) 4.362 2.240 ( -1.727 1.660 1.324) 2.737 2.685 ( -1.187 0.954 -1.580) 2.194 2.929 ( -13.194 2.704 4.567) 14.222 3.581 ( 0.577 1.710 1.796) 2.546 3.668 ( -1.345 -0.833 -0.545) 1.673 3.992 ( 1.173 -0.169 -0.953) 1.521 4.250 ( 4.736 -5.184 2.247) 7.372 4.324 ( -1.252 0.809 -1.095) 1.850 5.150 ( 12.199 0.166 -4.447) 12.986 ======================= Grid point 243 (92/231) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.000 7.401 -8.126) 10.991 1.668 ( 0.000 3.861 -8.801) 9.611 1.897 ( -0.000 10.518 8.008) 13.220 2.188 ( 0.000 3.803 -6.075) 7.167 2.484 ( -0.000 5.162 4.962) 7.160 2.940 ( -0.000 9.815 7.939) 12.623 3.614 ( 0.000 2.831 -0.361) 2.853 3.679 ( -0.000 -0.250 0.213) 0.328 3.933 ( -0.000 -0.266 0.022) 0.267 4.088 ( -0.000 -8.439 1.137) 8.515 4.371 ( 0.000 -2.658 -0.919) 2.812 5.348 ( 0.000 -6.438 -5.859) 8.705 ======================= Grid point 244 (93/231) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.929 2.958 -7.219) 7.857 1.843 ( 12.325 0.718 -9.637) 15.662 2.033 ( -0.369 12.861 7.261) 14.774 2.246 ( 1.817 6.333 -2.004) 6.887 2.505 ( -0.550 -3.456 5.649) 6.645 3.089 ( 0.956 11.378 4.076) 12.124 3.639 ( -0.361 1.921 1.354) 2.378 3.678 ( 0.209 0.437 -0.750) 0.892 3.950 ( 1.533 -0.363 -1.035) 1.885 4.037 ( 4.440 -8.847 1.838) 10.068 4.360 ( -0.851 2.873 -1.140) 3.206 5.196 ( -6.868 -7.298 -4.964) 11.183 ======================= Grid point 245 (94/231) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 5.172 4.806 -2.218) 7.401 2.000 ( 7.297 -0.162 -4.931) 8.808 2.231 ( 5.232 11.173 4.548) 13.149 2.354 ( 3.776 5.302 -0.738) 6.551 2.459 ( 0.750 -5.070 3.575) 6.249 3.190 ( -1.201 7.020 -0.892) 7.178 3.644 ( -0.620 -0.433 2.793) 2.893 3.694 ( 0.611 1.283 -1.044) 1.763 3.934 ( -1.621 -0.584 -1.807) 2.497 4.102 ( 9.596 -5.557 1.375) 11.173 4.393 ( -0.580 6.006 -0.122) 6.035 4.946 ( -10.615 -7.293 -3.454) 13.334 ======================= Grid point 246 (95/231) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 6.070 5.815 0.419) 8.416 2.088 ( 2.772 2.600 -1.136) 3.967 2.338 ( -2.757 -5.563 2.967) 6.881 2.361 ( 0.837 2.982 1.521) 3.451 2.663 ( 15.242 7.495 -0.916) 17.010 3.192 ( -3.519 3.946 -3.019) 6.089 3.632 ( 0.068 -1.975 1.782) 2.661 3.707 ( -0.561 1.035 -0.445) 1.258 3.892 ( -1.988 0.011 -1.006) 2.229 4.234 ( 8.539 -1.790 0.527) 8.740 4.446 ( -0.270 4.682 0.484) 4.714 4.678 ( -10.017 -6.286 -1.690) 11.946 ======================= Grid point 247 (96/231) ======================= q-point: ( 0.69 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 1.289 3.946 0.612) 4.196 2.148 ( 0.710 3.208 0.185) 3.291 2.230 ( -2.762 -5.479 0.574) 6.163 2.375 ( -0.565 -0.452 0.253) 0.766 2.996 ( 10.609 8.732 -0.560) 13.752 3.150 ( -2.409 0.707 -1.310) 2.831 3.626 ( 0.557 -0.730 0.397) 1.001 3.679 ( -2.278 -1.354 0.003) 2.650 3.867 ( -0.401 -0.016 -0.051) 0.404 4.352 ( 3.130 3.429 0.022) 4.643 4.468 ( -0.135 -0.418 0.307) 0.535 4.485 ( -3.849 -4.609 -0.387) 6.017 ======================= Grid point 248 (97/231) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -5.966 -0.686 0.428) 6.021 2.153 ( -1.143 -0.507 -0.399) 1.312 2.194 ( 0.799 -0.045 0.733) 1.085 2.355 ( -1.220 0.214 0.384) 1.297 3.020 ( -9.688 2.769 -0.317) 10.081 3.228 ( 5.981 -1.546 -1.314) 6.316 3.593 ( -3.537 0.751 0.693) 3.681 3.676 ( 3.187 -0.718 0.061) 3.268 3.875 ( 1.347 -0.353 -0.193) 1.406 4.355 ( -4.751 0.609 -0.075) 4.790 4.450 ( -0.175 0.145 0.282) 0.363 4.504 ( 7.261 -0.710 -0.247) 7.300 ======================= Grid point 249 (98/231) ======================= q-point: (-0.15 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -7.628 -0.567 -0.151) 7.650 2.109 ( -3.594 -0.718 -2.006) 4.178 2.203 ( 0.838 -2.305 3.021) 3.891 2.343 ( -2.388 2.988 1.398) 4.072 2.836 ( -9.796 -2.583 0.789) 10.161 3.219 ( -1.655 -3.648 -3.761) 5.495 3.576 ( -0.658 1.491 2.587) 3.058 3.712 ( -0.009 1.024 -0.584) 1.179 3.902 ( 2.387 -0.476 -1.171) 2.701 4.250 ( -2.919 -6.956 0.491) 7.560 4.437 ( -3.241 2.969 0.498) 4.424 4.695 ( 11.711 3.668 -1.542) 12.369 ======================= Grid point 250 (99/231) ======================= q-point: (-0.08 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -9.255 2.181 -2.904) 9.942 1.972 ( -9.656 -1.918 -4.480) 10.816 2.187 ( -1.002 -3.415 4.773) 5.954 2.331 ( -3.730 3.763 1.246) 5.443 2.694 ( -2.011 -3.013 2.321) 4.303 3.116 ( -5.297 -1.229 -1.501) 5.641 3.598 ( 0.199 1.529 2.702) 3.111 3.696 ( -2.147 0.835 -0.851) 2.455 3.939 ( 2.958 -0.739 -1.814) 3.548 4.134 ( 0.104 -10.390 1.441) 10.490 4.401 ( -4.730 3.905 -0.087) 6.134 4.941 ( 11.909 3.359 -3.537) 12.869 ======================= Grid point 257 (100/231) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 0.000 -1.787 -10.961) 11.105 1.653 ( 0.000 1.029 -5.457) 5.553 2.164 ( -0.000 9.356 4.682) 10.462 2.303 ( 0.000 7.156 0.336) 7.164 2.487 ( -0.000 -5.686 6.537) 8.664 3.208 ( -0.000 10.104 2.292) 10.361 3.668 ( 0.000 2.303 0.101) 2.305 3.678 ( 0.000 0.220 -0.462) 0.512 3.874 ( -0.000 -6.805 2.915) 7.403 3.964 ( 0.000 -1.714 -1.722) 2.430 4.416 ( 0.000 6.802 -0.590) 6.828 5.160 ( 0.000 -8.541 -4.441) 9.626 ======================= Grid point 258 (101/231) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 3.807 1.312 -3.563) 5.377 1.769 ( 11.199 -0.932 -5.361) 12.451 2.283 ( 3.050 7.345 2.977) 8.492 2.370 ( 0.099 4.658 0.567) 4.694 2.433 ( -1.134 -5.661 4.979) 7.624 3.284 ( -1.429 6.222 -0.771) 6.430 3.665 ( -1.424 -0.696 1.231) 2.007 3.692 ( 0.646 1.604 -0.567) 1.820 3.889 ( 7.578 -5.162 1.649) 9.316 3.946 ( -0.646 0.033 -1.703) 1.822 4.487 ( -1.180 8.512 0.462) 8.606 5.005 ( -5.824 -8.261 -3.350) 10.648 ======================= Grid point 259 (102/231) ======================= q-point: ( 0.62 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 8.224 2.257 -0.351) 8.535 1.964 ( 11.193 0.606 -1.717) 11.340 2.348 ( -2.521 -3.963 1.868) 5.055 2.398 ( -0.663 2.500 0.899) 2.739 2.480 ( 10.398 2.839 1.608) 10.898 3.286 ( -3.032 3.526 -2.160) 5.127 3.629 ( -1.329 -1.752 0.794) 2.338 3.717 ( 0.484 1.074 0.016) 1.178 3.925 ( -1.406 0.651 -1.149) 1.929 4.027 ( 10.947 -2.368 0.645) 11.219 4.534 ( -2.558 5.794 0.819) 6.386 4.789 ( -8.989 -5.235 -1.802) 10.557 ======================= Grid point 260 (103/231) ======================= q-point: (-0.31 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 7.234 -0.434 -0.429) 7.260 2.123 ( 5.088 1.342 0.047) 5.262 2.255 ( -4.052 -2.205 -0.216) 4.618 2.385 ( -0.975 -0.874 -0.519) 1.408 2.757 ( 16.757 0.346 1.888) 16.866 3.249 ( -3.893 2.217 -0.241) 4.487 3.599 ( 0.047 -1.230 -0.337) 1.277 3.720 ( -1.291 0.253 0.019) 1.316 3.896 ( -2.217 0.576 -0.240) 2.303 4.212 ( 10.558 -0.188 0.282) 10.563 4.507 ( -3.025 -1.065 -0.103) 3.208 4.601 ( -9.091 1.450 -0.087) 9.207 ======================= Grid point 261 (104/231) ======================= q-point: (-0.23 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 1.329 -5.081 -0.923) 5.332 2.147 ( 0.152 -2.636 0.163) 2.645 2.213 ( -1.626 3.003 -1.064) 3.577 2.366 ( 0.219 -0.181 -0.618) 0.681 3.010 ( 11.255 -6.466 0.730) 13.000 3.188 ( -4.617 1.150 2.369) 5.315 3.612 ( 1.874 -0.461 -1.002) 2.175 3.678 ( -2.858 1.548 -0.070) 3.251 3.870 ( -0.932 0.313 0.255) 1.015 4.353 ( 3.516 -3.350 0.079) 4.857 4.459 ( 0.233 0.167 -0.564) 0.633 4.496 ( -4.716 5.041 0.573) 6.927 ======================= Grid point 262 (105/231) ======================= q-point: (-0.15 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -2.359 -4.133 -0.051) 4.760 2.127 ( -0.552 -2.074 0.074) 2.148 2.193 ( -1.471 -0.241 -0.628) 1.617 2.389 ( 0.787 2.258 0.201) 2.399 2.935 ( -6.339 -10.392 1.604) 12.278 3.172 ( 0.381 -2.317 -1.147) 2.613 3.604 ( -0.634 0.374 0.251) 0.778 3.714 ( 1.780 2.682 -0.093) 3.220 3.870 ( 0.532 0.219 -0.215) 0.614 4.233 ( -5.241 -8.874 0.129) 10.307 4.509 ( 1.403 3.715 0.100) 3.973 4.585 ( 4.956 6.878 -0.183) 8.480 ======================= Grid point 263 (106/231) ======================= q-point: (-0.08 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -4.733 0.999 -1.744) 5.142 2.062 ( -4.344 -2.615 -1.866) 5.403 2.172 ( 0.265 -2.409 2.849) 3.741 2.420 ( -1.149 3.035 0.913) 3.371 2.710 ( -5.760 -9.230 1.751) 11.020 3.123 ( -0.967 -3.275 -2.010) 3.963 3.614 ( 0.254 0.987 1.110) 1.507 3.741 ( -1.031 1.462 -0.323) 1.818 3.886 ( 1.414 -0.262 -1.054) 1.783 4.053 ( -3.247 -10.574 0.471) 11.071 4.544 ( -3.879 6.282 0.806) 7.427 4.775 ( 9.690 4.164 -1.802) 10.699 ======================= Grid point 271 (107/231) ======================= q-point: ( 0.54 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 0.778 -1.789) 1.951 1.658 ( 0.000 1.391 -0.491) 1.475 2.306 ( 0.000 2.580 0.413) 2.613 2.402 ( -0.000 -4.699 3.822) 6.057 2.416 ( 0.000 2.656 0.154) 2.660 3.343 ( 0.000 3.259 -2.065) 3.858 3.679 ( 0.000 0.273 -1.117) 1.150 3.704 ( -0.000 0.881 0.936) 1.285 3.771 ( -0.000 -3.803 1.836) 4.223 3.948 ( 0.000 0.470 -1.305) 1.387 4.589 ( 0.000 7.419 0.954) 7.480 4.967 ( 0.000 -6.335 -2.390) 6.771 ======================= Grid point 272 (108/231) ======================= q-point: (-0.38 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 4.904 1.989 1.589) 5.526 1.779 ( 10.331 2.925 2.747) 11.083 2.337 ( 1.469 -1.975 -2.340) 3.396 2.372 ( 1.586 -2.580 1.938) 3.596 2.425 ( -0.306 0.120 0.375) 0.499 3.340 ( -1.346 0.576 -2.751) 3.116 3.646 ( -2.139 -0.912 -0.579) 2.396 3.717 ( 0.495 0.397 0.930) 1.126 3.837 ( 8.142 -0.633 0.442) 8.179 3.947 ( -0.519 0.803 -0.675) 1.170 4.611 ( -1.947 -1.101 0.281) 2.254 4.890 ( -5.189 2.248 -0.333) 5.664 ======================= Grid point 273 (109/231) ======================= q-point: (-0.31 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 6.664 -0.990 0.942) 6.802 2.024 ( 9.020 3.452 3.648) 10.324 2.286 ( -1.684 -2.113 -4.164) 4.963 2.370 ( 0.137 -3.631 -0.816) 3.724 2.498 ( 10.406 -2.260 2.618) 10.966 3.303 ( -1.533 -1.439 -0.659) 2.203 3.601 ( -1.473 -0.509 -1.647) 2.267 3.727 ( 0.231 -0.459 0.875) 1.015 3.938 ( -1.530 0.799 0.065) 1.727 4.022 ( 11.248 1.730 0.149) 11.381 4.521 ( -2.623 -6.052 -0.378) 6.606 4.817 ( -9.414 7.270 0.928) 11.930 ======================= Grid point 274 (110/231) ======================= q-point: (-0.23 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 4.452 -5.673 -0.705) 7.246 2.105 ( 1.030 -3.508 0.678) 3.719 2.266 ( -0.255 3.250 -4.021) 5.176 2.332 ( 0.782 -3.332 -1.110) 3.598 2.716 ( 14.527 -4.980 3.853) 15.833 3.250 ( -2.166 -3.270 2.585) 4.698 3.585 ( 0.641 0.562 -2.759) 2.888 3.716 ( -0.972 -0.725 0.417) 1.282 3.911 ( -2.355 0.894 0.790) 2.640 4.231 ( 8.677 1.311 0.164) 8.777 4.435 ( -0.267 -4.074 -0.461) 4.109 4.707 ( -10.780 7.360 1.092) 13.098 ======================= Grid point 275 (111/231) ======================= q-point: (-0.15 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 2.562 -7.742 -0.365) 8.163 2.089 ( 1.432 -4.364 1.853) 4.952 2.237 ( -3.163 0.646 -3.871) 5.041 2.357 ( 3.659 -0.187 -1.505) 3.961 2.835 ( 4.557 -9.483 1.077) 10.576 3.183 ( -2.422 -3.059 3.460) 5.215 3.603 ( 0.935 0.550 -2.681) 2.892 3.706 ( 0.838 0.317 0.596) 1.077 3.890 ( -1.559 1.380 1.198) 2.402 4.254 ( -4.499 -5.695 -0.333) 7.265 4.442 ( 4.465 -1.439 -0.534) 4.722 4.679 ( -2.701 11.227 1.679) 11.669 ======================= Grid point 285 (112/231) ======================= q-point: (-0.38 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -0.000 6.524 7.955) 10.288 1.703 ( -0.000 1.846 4.002) 4.407 2.267 ( 0.000 -5.353 -3.458) 6.373 2.351 ( 0.000 -1.389 -1.268) 1.881 2.415 ( -0.000 -2.285 0.107) 2.288 3.326 ( 0.000 -3.227 -3.839) 5.015 3.672 ( 0.000 -0.271 -1.198) 1.228 3.714 ( -0.000 -0.615 1.293) 1.431 3.752 ( 0.000 1.433 0.073) 1.435 3.960 ( 0.000 1.115 -0.163) 1.126 4.578 ( -0.000 -7.533 -0.087) 7.534 5.004 ( 0.000 9.093 1.110) 9.160 ======================= Grid point 286 (113/231) ======================= q-point: (-0.31 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -0.086 1.578 5.395) 5.622 1.909 ( 10.683 5.138 7.754) 14.165 2.194 ( 1.596 -9.636 -5.715) 11.317 2.330 ( 0.810 -1.969 -1.828) 2.806 2.401 ( 0.820 -0.816 0.570) 1.290 3.263 ( 0.446 -6.875 -2.952) 7.495 3.629 ( -2.557 -0.156 -1.682) 3.065 3.714 ( 0.516 -1.218 1.093) 1.716 3.870 ( 8.508 3.852 -0.203) 9.342 3.968 ( -0.648 1.246 0.418) 1.465 4.483 ( -1.364 -7.494 0.135) 7.618 5.054 ( -6.141 9.875 1.399) 11.713 ======================= Grid point 287 (114/231) ======================= q-point: (-0.23 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 1.141 -3.877 1.837) 4.439 2.040 ( 0.924 -6.548 -0.732) 6.653 2.175 ( 7.830 -4.099 -1.576) 8.977 2.319 ( -0.452 -1.179 -2.501) 2.801 2.487 ( 8.560 1.017 5.253) 10.094 3.194 ( 1.908 -9.212 -0.670) 9.431 3.585 ( -1.285 0.212 -2.605) 2.913 3.711 ( 0.241 -1.422 0.528) 1.536 3.963 ( -1.630 1.328 0.954) 2.309 4.090 ( 10.056 4.640 0.171) 11.077 4.396 ( -0.962 -4.999 0.178) 5.094 4.997 ( -11.097 8.893 1.442) 14.294 ======================= Grid point 288 (115/231) ======================= q-point: (-0.15 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 1.829 -9.054 -0.921) 9.283 1.995 ( 2.989 -8.333 2.336) 9.156 2.248 ( 4.116 -4.073 -0.199) 5.795 2.276 ( -0.558 0.133 -5.391) 5.421 2.667 ( 7.295 -1.356 3.857) 8.363 3.143 ( 2.569 -8.470 1.053) 8.914 3.577 ( 0.889 0.659 -3.125) 3.315 3.697 ( -0.167 -1.392 0.358) 1.447 3.949 ( -2.095 1.971 1.429) 3.212 4.247 ( 2.019 0.298 -0.539) 2.111 4.358 ( 1.608 -3.072 0.277) 3.478 4.906 ( -8.923 10.597 2.412) 14.062 ======================= Grid point 299 (116/231) ======================= q-point: (-0.31 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.000 2.017 7.085) 7.367 1.832 ( -0.000 1.695 8.282) 8.453 2.052 ( 0.000 -12.260 -6.441) 13.849 2.285 ( -0.000 -2.799 -0.304) 2.815 2.409 ( 0.000 2.747 -1.012) 2.927 3.143 ( 0.000 -12.518 -4.034) 13.152 3.652 ( 0.000 -0.971 -0.922) 1.339 3.698 ( -0.000 -1.573 0.969) 1.848 3.833 ( 0.000 6.477 -0.932) 6.543 3.991 ( -0.000 1.790 0.694) 1.920 4.428 ( -0.000 -5.651 0.545) 5.677 5.219 ( 0.000 10.032 1.291) 10.115 ======================= Grid point 300 (117/231) ======================= q-point: (-0.23 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -4.944 -4.593 2.146) 7.081 1.902 ( 1.781 -14.024 -4.185) 14.743 1.980 ( 9.185 -2.792 2.892) 10.026 2.286 ( 1.027 -1.210 1.715) 2.337 2.463 ( 1.892 5.926 2.949) 6.885 3.006 ( 3.027 -15.827 -3.832) 16.564 3.611 ( -2.235 -0.741 -1.072) 2.587 3.689 ( 0.518 -1.363 0.127) 1.464 3.962 ( 4.685 2.251 0.599) 5.232 4.028 ( 2.308 6.810 0.418) 7.203 4.376 ( -1.095 -2.668 0.396) 2.911 5.259 ( -6.904 9.016 1.115) 11.410 ======================= Grid point 301 (118/231) ======================= q-point: (-0.15 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -1.775 -12.556 -4.076) 13.320 1.827 ( 4.380 -12.365 2.279) 13.315 2.100 ( 7.308 -3.297 1.806) 8.218 2.270 ( -0.812 -2.022 -2.228) 3.117 2.602 ( 4.196 4.162 6.242) 8.596 2.922 ( 7.069 -14.849 -3.974) 16.919 3.574 ( -0.752 0.023 -1.479) 1.659 3.684 ( 0.150 -1.242 -0.186) 1.265 3.990 ( -0.204 0.324 1.005) 1.075 4.209 ( 5.149 6.488 0.484) 8.297 4.340 ( -1.379 -0.300 -0.054) 1.412 5.191 ( -10.256 8.851 2.020) 13.697 ======================= Grid point 313 (119/231) ======================= q-point: (-0.23 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 0.000 -17.047 -8.105) 18.876 1.707 ( 0.000 -13.417 -3.481) 13.862 1.871 ( -0.000 1.922 7.897) 8.127 2.273 ( -0.000 -2.423 1.789) 3.012 2.521 ( -0.000 3.989 9.050) 9.890 2.784 ( 0.000 -16.255 -7.028) 17.709 3.621 ( -0.000 -1.863 0.314) 1.889 3.671 ( 0.000 -0.915 -0.532) 1.059 3.940 ( -0.000 1.520 1.026) 1.834 4.089 ( 0.000 9.080 0.864) 9.121 4.377 ( 0.000 0.693 -0.387) 0.793 5.414 ( 0.000 8.309 0.463) 8.322 ======================= Grid point 314 (120/231) ======================= q-point: (-0.15 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -4.342 -18.064 -9.136) 20.703 1.611 ( 4.940 -15.279 -1.207) 16.103 1.971 ( 5.574 0.053 5.821) 8.060 2.235 ( 0.975 -6.252 -0.744) 6.372 2.528 ( 3.934 -16.922 7.739) 19.019 2.716 ( 1.996 4.343 -4.341) 6.457 3.586 ( -1.354 -1.358 0.269) 1.937 3.667 ( 0.377 -0.434 -0.892) 1.061 3.966 ( 1.907 -1.701 1.039) 2.758 4.225 ( 2.754 9.294 2.728) 10.070 4.387 ( -1.360 4.629 -1.883) 5.179 5.433 ( -6.566 7.457 0.633) 9.956 ======================= Grid point 327 (121/231) ======================= q-point: (-0.15 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 -19.285 -9.344) 21.430 1.334 ( 0.000 -18.427 -7.603) 19.934 1.955 ( -0.000 1.355 7.160) 7.287 2.057 ( -0.000 -23.392 1.936) 23.472 2.355 ( -0.000 -10.750 -0.037) 10.750 2.786 ( -0.000 8.398 2.924) 8.892 3.584 ( -0.000 -2.118 1.199) 2.433 3.661 ( 0.000 0.573 -1.544) 1.646 3.924 ( -0.000 -3.171 1.636) 3.568 4.304 ( -0.000 7.400 4.748) 8.793 4.464 ( 0.000 9.863 -3.202) 10.370 5.563 ( 0.000 6.384 -0.653) 6.417 ======================= Grid point 370 (122/231) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -0.000 0.000 20.276) 20.276 0.408 ( -0.000 0.000 20.276) 20.276 0.662 ( -0.000 0.000 33.236) 33.236 1.982 ( 0.000 -0.000 -4.988) 4.988 1.982 ( 0.000 -0.000 -4.988) 4.988 3.473 ( 0.000 -0.000 -15.465) 15.465 3.527 ( 0.000 -0.000 -0.448) 0.448 3.527 ( 0.000 -0.000 -0.448) 0.448 3.721 ( -0.000 0.000 1.194) 1.194 3.721 ( -0.000 0.000 1.194) 1.194 4.629 ( -0.000 0.000 7.598) 7.598 5.696 ( 0.000 -0.000 -0.710) 0.710 ======================= Grid point 371 (123/231) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 6.508 3.757 13.897) 15.798 0.585 ( 5.928 3.423 18.831) 20.037 1.127 ( 23.788 13.734 18.984) 33.390 1.966 ( 1.749 1.010 -6.685) 6.983 2.008 ( 1.919 1.108 -3.943) 4.523 3.007 ( -5.554 -3.206 -4.291) 7.716 3.537 ( 0.621 0.359 -0.496) 0.872 3.707 ( -1.188 -0.686 1.232) 1.843 3.779 ( 4.867 2.810 1.425) 5.798 4.318 ( 11.689 6.749 -19.250) 23.510 4.781 ( 9.039 5.218 -0.649) 10.457 5.587 ( -7.361 -4.250 -4.133) 9.452 ======================= Grid point 372 (124/231) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 12.389 7.153 5.947) 15.493 0.820 ( 9.414 5.435 8.849) 14.017 1.725 ( 21.298 12.296 2.553) 24.725 2.038 ( 6.852 3.956 0.273) 7.917 2.046 ( 2.165 1.250 -2.622) 3.623 2.939 ( 0.000 0.000 -4.351) 4.351 3.555 ( 1.160 0.670 -0.896) 1.611 3.678 ( -1.481 -0.855 1.408) 2.215 3.908 ( 4.716 2.723 2.235) 5.886 4.356 ( -0.850 -0.491 -6.053) 6.132 4.837 ( -5.584 -3.224 6.096) 8.873 5.390 ( -5.885 -3.398 -12.450) 14.184 ======================= Grid point 373 (125/231) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 10.062 5.809 0.170) 11.620 1.071 ( 13.727 7.925 1.275) 15.902 2.016 ( 8.150 4.705 -10.472) 14.079 2.093 ( 2.284 1.319 -0.888) 2.783 2.388 ( 16.812 9.706 9.845) 21.767 2.963 ( 2.475 1.429 0.229) 2.867 3.586 ( 1.672 0.965 -1.310) 2.333 3.654 ( -0.784 -0.452 1.503) 1.755 3.986 ( 1.298 0.749 0.552) 1.597 4.304 ( -1.634 -0.944 -3.140) 3.664 4.596 ( -15.295 -8.831 8.187) 19.466 5.250 ( -2.939 -1.697 -11.814) 12.292 ======================= Grid point 374 (126/231) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 10.175 5.874 -4.931) 12.741 1.381 ( 12.205 7.046 -1.957) 14.228 2.146 ( 2.129 1.229 1.327) 2.794 2.171 ( 7.454 4.304 -4.619) 9.768 2.700 ( 6.463 3.731 2.476) 7.862 3.056 ( 4.184 2.416 5.343) 7.203 3.612 ( 0.647 0.374 -0.446) 0.870 3.665 ( 1.537 0.888 0.384) 1.816 3.973 ( -2.068 -1.194 -1.345) 2.741 4.238 ( -14.839 -8.567 4.758) 17.783 4.295 ( 1.914 1.105 -2.347) 3.224 5.152 ( -3.294 -1.902 -6.143) 7.225 ======================= Grid point 375 (127/231) ======================= q-point: ( 0.54 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 10.159 5.865 -7.160) 13.743 1.621 ( 8.915 5.147 -4.373) 11.185 2.195 ( 1.067 0.616 3.611) 3.815 2.329 ( 6.254 3.611 -1.298) 7.337 2.721 ( -4.114 -2.375 0.750) 4.810 3.128 ( -0.185 -0.107 4.678) 4.683 3.624 ( 0.486 0.281 0.323) 0.648 3.710 ( 1.954 1.128 -0.475) 2.305 3.907 ( -2.577 -1.488 -0.511) 3.019 3.964 ( -8.270 -4.775 1.362) 9.646 4.418 ( 8.271 4.775 -0.755) 9.580 5.041 ( -5.060 -2.921 -2.630) 6.407 ======================= Grid point 376 (128/231) ======================= q-point: ( 0.62 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 9.120 5.265 -7.777) 13.091 1.774 ( 5.556 3.208 -5.551) 8.484 2.205 ( -1.778 -1.026 4.977) 5.384 2.427 ( 1.606 0.927 -0.347) 1.886 2.564 ( -7.417 -4.282 -2.116) 8.822 3.121 ( -0.704 -0.406 6.531) 6.581 3.636 ( 0.360 0.208 0.575) 0.710 3.743 ( 0.868 0.501 -0.631) 1.184 3.830 ( -3.188 -1.841 -0.345) 3.698 3.888 ( 0.278 0.161 0.868) 0.926 4.624 ( 6.985 4.033 -0.246) 8.069 4.911 ( -3.962 -2.287 -0.552) 4.608 ======================= Grid point 377 (129/231) ======================= q-point: (-0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 2.880 1.663 -4.900) 5.922 1.869 ( 3.936 2.273 -3.445) 5.703 2.131 ( -5.928 -3.423 4.578) 8.235 2.398 ( -1.475 -0.851 -4.350) 4.672 2.433 ( -3.128 -1.806 -1.884) 4.074 3.145 ( -0.184 -0.106 6.687) 6.690 3.641 ( -0.156 -0.090 0.760) 0.781 3.744 ( -0.629 -0.363 -0.619) 0.954 3.787 ( -0.037 -0.021 -1.741) 1.742 3.925 ( 2.191 1.265 1.874) 3.149 4.596 ( -6.897 -3.982 -1.134) 8.044 4.989 ( 8.350 4.821 1.997) 9.846 ======================= Grid point 378 (130/231) ======================= q-point: (-0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -5.922 -3.419 5.730) 8.922 1.858 ( -4.686 -2.706 3.585) 6.491 1.980 ( -4.511 -2.605 -3.567) 6.313 2.342 ( -2.245 -1.296 -3.014) 3.976 2.454 ( 6.127 3.537 -7.310) 10.173 3.071 ( -8.848 -5.109 2.718) 10.573 3.635 ( -0.473 -0.273 0.757) 0.934 3.712 ( -1.835 -1.060 -0.455) 2.167 3.841 ( 5.403 3.119 -1.639) 6.450 3.988 ( 2.545 1.469 0.935) 3.083 4.435 ( -5.327 -3.075 -0.123) 6.152 5.203 ( 8.580 4.954 2.855) 10.310 ======================= Grid point 379 (131/231) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -14.817 -8.554 8.654) 19.173 1.648 ( -12.520 -7.229 8.146) 16.594 1.950 ( 1.252 0.723 -7.947) 8.078 2.286 ( -2.960 -1.709 -0.891) 3.532 2.612 ( 8.462 4.885 -7.280) 12.184 2.739 ( -18.511 -10.687 0.395) 21.378 3.623 ( -0.885 -0.511 -0.167) 1.035 3.666 ( -1.557 -0.899 0.519) 1.872 3.954 ( 1.585 0.915 -1.709) 2.504 4.100 ( 8.949 5.167 -1.352) 10.421 4.370 ( -0.162 -0.093 1.092) 1.107 5.403 ( 7.421 4.285 2.710) 8.988 ======================= Grid point 384 (132/231) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -0.000 15.448 11.227) 19.097 0.753 ( -0.000 13.477 15.844) 20.800 1.103 ( -0.000 18.887 23.484) 30.137 1.901 ( 0.000 -1.946 -7.319) 7.573 2.030 ( 0.000 5.507 -5.255) 7.612 2.989 ( 0.000 -8.094 -4.895) 9.459 3.520 ( 0.000 0.089 -0.604) 0.610 3.726 ( -0.000 -0.702 1.373) 1.542 3.737 ( 0.000 3.972 -0.007) 3.972 4.244 ( 0.000 14.885 -18.372) 23.646 4.775 ( -0.000 6.821 2.435) 7.243 5.619 ( 0.000 -4.060 -4.535) 6.087 ======================= Grid point 385 (133/231) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.766 19.365 5.203) 20.067 0.888 ( -2.235 13.263 16.512) 21.297 1.548 ( 15.525 17.126 7.898) 24.427 1.917 ( 6.564 0.216 -3.309) 7.354 2.070 ( 0.066 5.518 -4.904) 7.382 2.907 ( 0.051 -2.455 -5.420) 5.950 3.538 ( 1.285 0.395 -0.387) 1.399 3.692 ( -1.435 -1.014 0.719) 1.899 3.855 ( 5.323 3.338 1.962) 6.582 4.312 ( 2.200 0.687 -8.902) 9.195 4.835 ( 1.297 -3.422 3.862) 5.321 5.477 ( -8.562 -1.863 -9.015) 12.572 ======================= Grid point 386 (134/231) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.741 13.327 11.681) 17.737 1.082 ( 4.431 17.434 -0.294) 17.991 1.862 ( 9.462 5.177 -10.028) 14.727 2.095 ( 1.622 5.273 -5.386) 7.710 2.234 ( 15.431 10.077 10.891) 21.407 2.909 ( 3.055 -0.391 -2.171) 3.768 3.567 ( 1.360 1.069 -0.385) 1.772 3.663 ( -0.820 -0.983 0.722) 1.470 3.962 ( 2.860 1.284 1.147) 3.338 4.297 ( -0.150 -1.800 -4.051) 4.436 4.735 ( -6.822 -10.771 8.132) 15.122 5.278 ( -7.404 -0.432 -12.149) 14.234 ======================= Grid point 387 (135/231) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 3.807 10.100 2.524) 11.085 1.354 ( 5.739 16.828 -0.773) 17.797 2.044 ( 8.852 4.223 -5.001) 11.009 2.155 ( 1.654 4.771 -2.914) 5.830 2.599 ( 10.786 5.523 3.401) 12.586 2.995 ( 5.944 1.240 3.036) 6.789 3.606 ( 1.482 1.662 -0.592) 2.304 3.650 ( 0.002 -0.524 1.092) 1.212 3.984 ( -0.545 -0.792 -1.013) 1.396 4.270 ( 0.439 -0.315 -2.400) 2.460 4.454 ( -14.710 -8.454 5.435) 17.816 5.142 ( -2.612 -3.478 -7.441) 8.619 ======================= Grid point 388 (136/231) ======================= q-point: ( 0.54 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 5.906 8.489 -1.586) 10.462 1.601 ( 4.599 14.248 -2.899) 15.250 2.198 ( 3.217 3.561 1.086) 4.920 2.254 ( 5.524 5.155 -1.767) 7.760 2.725 ( 1.616 -1.731 -0.570) 2.436 3.115 ( 3.435 0.318 3.814) 5.142 3.633 ( -0.234 1.471 0.123) 1.495 3.674 ( 2.451 0.187 0.675) 2.549 3.936 ( -2.323 -1.432 -1.537) 3.133 4.141 ( -14.128 -2.528 1.804) 14.465 4.327 ( 5.742 3.007 -1.146) 6.583 5.042 ( -1.770 -6.316 -2.742) 7.109 ======================= Grid point 389 (137/231) ======================= q-point: ( 0.62 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 6.432 6.352 -3.987) 9.880 1.785 ( 2.644 11.936 -4.832) 13.146 2.254 ( -1.153 2.325 4.012) 4.778 2.391 ( 4.330 2.911 -0.768) 5.274 2.643 ( -6.082 -3.679 -2.822) 7.648 3.146 ( 0.183 -0.465 4.909) 4.935 3.640 ( -0.268 0.474 0.665) 0.859 3.721 ( 2.005 0.548 -0.344) 2.107 3.891 ( -0.767 -0.767 0.079) 1.088 3.942 ( -8.736 2.694 0.005) 9.142 4.508 ( 9.553 3.862 -0.273) 10.308 4.923 ( -2.848 -7.345 -0.730) 7.911 ======================= Grid point 390 (138/231) ======================= q-point: (-0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 5.016 2.578 -5.163) 7.646 1.918 ( 1.417 10.400 -4.930) 11.596 2.220 ( -4.960 -1.429 5.093) 7.251 2.440 ( -0.193 -0.128 -0.828) 0.860 2.476 ( -7.395 -0.032 -4.537) 8.676 3.177 ( 0.263 1.430 6.992) 7.141 3.632 ( -0.210 -1.472 0.190) 1.499 3.747 ( 0.277 0.319 -0.721) 0.835 3.860 ( -4.419 5.354 -0.838) 6.992 3.909 ( 1.215 0.981 1.553) 2.203 4.631 ( -0.928 -3.206 -0.965) 3.474 4.867 ( 6.638 -1.880 1.042) 6.978 ======================= Grid point 391 (139/231) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 1.790 -2.512 -2.888) 4.226 2.000 ( -2.115 6.684 -0.391) 7.021 2.093 ( -8.307 -2.492 3.440) 9.330 2.356 ( -3.066 -1.364 -3.891) 5.138 2.434 ( -1.082 4.510 -3.742) 5.959 3.180 ( -4.889 -0.470 5.024) 7.026 3.612 ( 0.636 -2.623 0.051) 2.700 3.727 ( -1.703 -0.707 -0.212) 1.856 3.881 ( -1.228 9.245 -1.201) 9.403 3.960 ( 2.405 0.861 1.205) 2.825 4.491 ( -5.747 -5.141 -0.610) 7.735 5.052 ( 11.722 -0.137 1.628) 11.835 ======================= Grid point 392 (140/231) ======================= q-point: (-0.15 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -6.052 -9.736 5.102) 12.548 1.878 ( -11.863 -2.582 1.995) 12.304 1.999 ( -5.189 5.746 -2.251) 8.063 2.300 ( -1.263 -1.523 -1.042) 2.236 2.515 ( 5.310 6.453 -7.090) 10.959 2.976 ( -16.009 -5.189 2.310) 16.987 3.604 ( 0.965 -2.450 0.311) 2.652 3.688 ( -1.687 -0.549 0.424) 1.824 3.970 ( -0.138 5.373 -0.946) 5.457 4.033 ( 4.929 5.725 -0.571) 7.576 4.378 ( -2.034 -2.400 0.094) 3.147 5.258 ( 11.378 -1.052 1.347) 11.506 ======================= Grid point 398 (141/231) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 19.003 4.705) 19.577 1.134 ( -0.000 15.167 9.909) 18.117 1.657 ( -0.000 23.169 11.609) 25.915 1.818 ( 0.000 -1.343 -6.917) 7.046 2.105 ( 0.000 4.874 -6.236) 7.915 2.865 ( 0.000 -1.845 -3.482) 3.941 3.527 ( 0.000 1.054 -0.625) 1.226 3.713 ( -0.000 -1.221 1.166) 1.689 3.837 ( -0.000 4.556 1.366) 4.756 4.268 ( 0.000 -0.392 -6.700) 6.712 4.782 ( -0.000 -8.262 5.103) 9.711 5.512 ( 0.000 -1.628 -9.806) 9.940 ======================= Grid point 399 (142/231) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.809 16.260 0.110) 16.280 1.304 ( -1.963 17.297 10.892) 20.535 1.770 ( 2.558 5.121 -7.955) 9.800 2.056 ( 8.832 10.645 -6.709) 15.373 2.167 ( 5.626 8.224 6.906) 12.124 2.861 ( 1.286 0.147 0.017) 1.295 3.554 ( 1.360 1.329 0.035) 1.902 3.680 ( -1.776 -0.467 0.181) 1.845 3.924 ( 3.416 2.017 1.380) 4.201 4.250 ( 1.202 -2.111 -3.727) 4.449 4.686 ( -0.607 -13.093 5.969) 14.402 5.390 ( -7.784 -0.989 -10.401) 13.029 ======================= Grid point 400 (143/231) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -0.680 11.692 -0.793) 11.739 1.505 ( -0.145 19.382 7.511) 20.787 1.916 ( 9.126 5.858 -5.504) 12.161 2.147 ( 2.953 4.291 -8.338) 9.831 2.484 ( 9.891 7.455 4.252) 13.095 2.925 ( 4.275 2.280 3.934) 6.242 3.595 ( 1.429 1.436 1.081) 2.296 3.658 ( -0.615 0.413 -0.493) 0.890 3.972 ( 0.743 -0.435 -0.506) 0.998 4.244 ( 1.120 -1.030 -2.164) 2.645 4.535 ( -3.820 -12.402 5.612) 14.139 5.185 ( -8.844 -2.488 -8.563) 12.559 ======================= Grid point 401 (144/231) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 1.624 10.783 0.366) 10.910 1.716 ( 0.465 16.799 2.802) 17.037 2.132 ( 8.481 6.127 -1.389) 10.555 2.239 ( 3.694 5.812 -3.846) 7.888 2.637 ( 4.916 -1.811 -0.899) 5.316 3.059 ( 4.689 2.467 3.223) 6.202 3.640 ( 1.683 1.299 1.305) 2.494 3.658 ( -0.240 0.928 0.155) 0.971 3.947 ( -1.472 -1.741 -1.559) 2.762 4.273 ( 2.933 2.115 -1.476) 3.906 4.341 ( -8.996 -4.935 2.582) 10.580 4.999 ( -4.215 -6.848 -4.005) 8.983 ======================= Grid point 402 (145/231) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 2.111 10.199 0.563) 10.430 1.875 ( 0.467 12.532 -1.098) 12.589 2.295 ( 2.658 4.032 2.133) 5.280 2.353 ( 3.070 4.931 -0.377) 5.821 2.658 ( 0.715 -1.545 -4.062) 4.405 3.128 ( 2.057 -0.313 1.715) 2.696 3.659 ( -0.941 0.416 0.703) 1.246 3.688 ( 2.151 0.626 0.520) 2.300 3.896 ( -1.236 -1.580 -0.570) 2.085 4.159 ( -10.417 3.388 -0.213) 10.956 4.393 ( 7.076 3.499 -0.269) 7.899 4.862 ( -1.208 -9.905 -0.761) 10.007 ======================= Grid point 403 (146/231) ======================= q-point: ( 0.69 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 0.550 7.776 -0.948) 7.853 1.991 ( 0.727 9.568 -2.555) 9.930 2.299 ( -3.867 -1.813 4.352) 6.097 2.418 ( 1.281 -0.775 -0.868) 1.731 2.620 ( -5.621 7.036 -5.905) 10.769 3.186 ( 2.987 1.274 4.221) 5.325 3.630 ( -1.519 -1.708 0.180) 2.293 3.730 ( 1.745 0.405 -0.462) 1.850 3.887 ( 1.125 -0.098 1.030) 1.529 4.050 ( -7.971 7.566 -0.631) 11.008 4.553 ( 6.665 0.235 -0.273) 6.675 4.749 ( 0.941 -8.900 0.378) 8.958 ======================= Grid point 404 (147/231) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -1.642 3.064 -1.973) 3.997 2.076 ( -0.006 6.024 -1.314) 6.166 2.201 ( -4.838 -2.402 4.035) 6.742 2.378 ( -2.387 -2.932 -1.344) 4.012 2.574 ( -7.503 10.001 -5.094) 13.501 3.252 ( -0.306 1.728 4.369) 4.708 3.585 ( -0.754 -2.525 -0.214) 2.644 3.742 ( -0.386 -0.528 -0.446) 0.792 3.926 ( 2.331 0.072 1.155) 2.602 4.031 ( -4.235 10.492 -0.747) 11.339 4.521 ( -3.900 -5.738 -0.423) 6.951 4.820 ( 11.664 -4.035 0.710) 12.362 ======================= Grid point 405 (148/231) ======================= q-point: (-0.15 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -4.377 -3.166 0.208) 5.406 2.033 ( -7.383 -1.695 0.239) 7.579 2.155 ( -4.474 4.824 2.582) 7.068 2.305 ( -1.638 -2.391 0.377) 2.922 2.545 ( -3.314 8.694 -6.420) 11.304 3.182 ( -9.610 -1.564 1.720) 9.887 3.566 ( 0.858 -1.568 1.236) 2.173 3.714 ( -1.549 -0.663 0.022) 1.685 3.968 ( 2.317 -0.346 -0.155) 2.347 4.096 ( -1.087 10.932 -0.834) 11.018 4.398 ( -3.660 -3.398 -0.198) 4.998 5.004 ( 13.547 -4.720 0.118) 14.347 ======================= Grid point 412 (149/231) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 14.736 -1.278) 14.791 1.466 ( 0.000 12.668 -1.194) 12.724 1.790 ( -0.000 2.384 0.998) 2.585 2.053 ( 0.000 9.292 -14.186) 16.958 2.247 ( -0.000 14.212 11.257) 18.130 2.869 ( -0.000 2.100 3.844) 4.381 3.558 ( 0.000 2.300 -0.486) 2.351 3.695 ( -0.000 -1.076 0.600) 1.232 3.915 ( -0.000 1.963 1.140) 2.270 4.203 ( 0.000 -2.948 -1.606) 3.357 4.565 ( -0.000 -13.959 3.890) 14.491 5.413 ( 0.000 -2.340 -9.580) 9.862 ======================= Grid point 413 (150/231) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -2.268 8.510 -6.862) 11.165 1.680 ( 7.563 13.235 0.157) 15.244 1.847 ( 0.796 6.573 2.251) 6.993 2.106 ( 2.437 5.595 -9.796) 11.541 2.466 ( 3.842 9.538 6.594) 12.215 2.931 ( 1.346 5.107 6.287) 8.211 3.593 ( 1.090 2.353 0.358) 2.618 3.674 ( -0.968 -0.070 -0.167) 0.985 3.949 ( 1.398 0.109 -0.171) 1.412 4.188 ( 2.381 -3.359 0.377) 4.135 4.439 ( -0.205 -11.738 2.186) 11.941 5.286 ( -7.198 -3.430 -8.164) 11.412 ======================= Grid point 414 (151/231) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 2.448 7.949 -3.694) 9.101 1.919 ( -2.483 12.641 6.900) 14.614 2.000 ( 13.589 6.850 -4.778) 15.950 2.206 ( 4.164 7.104 -5.182) 9.730 2.561 ( 1.297 -1.500 3.043) 3.632 3.050 ( 2.239 6.227 3.586) 7.527 3.637 ( 0.933 1.585 1.929) 2.665 3.669 ( 0.024 0.902 -0.806) 1.210 3.947 ( -0.726 -1.141 -1.514) 2.030 4.224 ( 4.550 -2.217 1.143) 5.189 4.347 ( -0.398 -5.510 0.903) 5.598 5.061 ( -10.019 -5.070 -5.585) 12.541 ======================= Grid point 415 (152/231) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 4.026 9.181 -0.101) 10.025 1.996 ( -0.832 7.400 1.646) 7.626 2.269 ( 5.872 6.715 1.667) 9.075 2.359 ( 4.473 7.286 -1.658) 8.709 2.566 ( 4.664 -2.524 -0.933) 5.384 3.117 ( -0.175 2.352 -0.572) 2.427 3.665 ( 0.660 -0.277 1.913) 2.042 3.681 ( 0.005 1.246 -0.449) 1.324 3.902 ( -1.670 -1.453 -1.164) 2.501 4.278 ( 1.497 -2.434 1.334) 3.153 4.343 ( 1.798 4.871 -0.677) 5.236 4.822 ( -7.198 -8.015 -2.257) 11.006 ======================= Grid point 416 (153/231) ======================= q-point: ( 0.69 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 1.157 8.909 1.003) 9.040 2.061 ( 0.204 6.056 0.117) 6.061 2.344 ( -2.623 -2.634 2.658) 4.570 2.384 ( 1.040 -1.138 -0.051) 1.542 2.735 ( 3.992 12.697 -4.612) 14.086 3.135 ( 2.666 0.332 0.377) 2.713 3.651 ( -1.880 -1.294 0.401) 2.317 3.698 ( 1.404 -0.117 0.139) 1.416 3.872 ( -0.007 -0.623 0.146) 0.640 4.253 ( -5.404 5.477 -0.454) 7.707 4.452 ( 5.031 2.039 0.079) 5.429 4.648 ( -1.423 -10.124 -0.024) 10.223 ======================= Grid point 417 (154/231) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -3.794 5.604 0.617) 6.796 2.124 ( 0.312 4.278 -0.087) 4.290 2.240 ( -2.762 -4.544 1.543) 5.537 2.378 ( -0.853 -1.873 -0.050) 2.059 2.822 ( -7.343 13.284 -4.335) 15.785 3.234 ( 5.328 0.839 1.555) 5.613 3.593 ( -2.578 -1.238 0.037) 2.861 3.719 ( 1.648 -1.592 0.119) 2.294 3.887 ( 1.861 -0.630 0.637) 2.065 4.221 ( -5.580 8.841 -0.573) 10.470 4.505 ( -0.246 -4.083 0.011) 4.091 4.597 ( 7.082 -6.071 0.372) 9.335 ======================= Grid point 418 (155/231) ======================= q-point: (-0.15 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -6.827 0.212 0.738) 6.870 2.112 ( -3.468 -0.526 -0.855) 3.610 2.228 ( 1.324 1.473 3.694) 4.192 2.325 ( -3.046 -1.375 0.394) 3.365 2.755 ( -10.456 9.049 -4.007) 14.397 3.270 ( -1.814 -1.777 -1.244) 2.828 3.560 ( -0.549 0.266 2.043) 2.133 3.719 ( 0.033 -1.303 -0.180) 1.316 3.916 ( 2.346 -1.128 -0.343) 2.626 4.234 ( -3.267 7.952 -0.441) 8.609 4.432 ( -3.205 -2.339 0.249) 3.975 4.715 ( 12.188 -5.331 -0.396) 13.309 ======================= Grid point 426 (156/231) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.000 4.354 -10.920) 11.756 1.582 ( 0.000 4.156 -8.591) 9.543 1.974 ( -0.000 10.166 7.491) 12.628 2.136 ( 0.000 8.312 -4.417) 9.413 2.545 ( -0.000 4.866 7.100) 8.608 3.012 ( -0.000 8.526 6.625) 10.797 3.611 ( 0.000 2.943 -0.308) 2.960 3.680 ( -0.000 -0.477 0.003) 0.477 3.933 ( 0.000 -0.257 -0.073) 0.267 4.108 ( -0.000 -8.177 2.970) 8.700 4.360 ( 0.000 -3.926 -1.314) 4.140 5.283 ( 0.000 -5.083 -7.268) 8.869 ======================= Grid point 427 (157/231) ======================= q-point: ( 0.54 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 1.126 4.076 -6.448) 7.711 1.749 ( 12.760 1.093 -9.385) 15.878 2.100 ( 0.221 11.268 6.374) 12.948 2.229 ( 1.401 8.549 -1.428) 8.780 2.565 ( -1.375 -2.922 6.410) 7.178 3.124 ( -0.126 8.732 3.124) 9.275 3.647 ( 0.787 2.481 0.224) 2.612 3.674 ( -0.261 0.043 0.017) 0.265 3.938 ( 0.465 -0.356 -1.343) 1.465 4.062 ( 4.920 -9.780 3.225) 11.413 4.348 ( -0.604 3.355 -1.311) 3.652 5.143 ( -6.531 -6.135 -5.643) 10.590 ======================= Grid point 428 (158/231) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 6.606 5.810 -1.633) 8.947 1.948 ( 10.486 0.105 -5.336) 11.766 2.277 ( 3.937 10.429 4.508) 12.024 2.342 ( 3.786 6.659 -1.505) 7.806 2.506 ( -1.193 -5.366 5.470) 7.754 3.179 ( -2.220 5.408 -1.392) 6.010 3.666 ( -0.531 -0.820 1.446) 1.745 3.685 ( 0.816 1.664 -0.421) 1.900 3.917 ( -1.425 -0.503 -1.675) 2.255 4.118 ( 9.173 -6.285 1.843) 11.271 4.392 ( -0.444 6.721 -0.106) 6.737 4.912 ( -9.969 -6.459 -3.445) 12.368 ======================= Grid point 429 (159/231) ======================= q-point: ( 0.69 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 6.563 5.796 0.008) 8.756 2.076 ( 4.154 2.392 -1.192) 4.939 2.361 ( -3.137 -5.890 1.532) 6.847 2.373 ( 0.329 2.356 0.765) 2.499 2.667 ( 13.913 8.749 1.630) 16.516 3.165 ( -3.334 3.891 -2.477) 5.691 3.645 ( -0.099 -2.387 0.963) 2.575 3.703 ( -0.583 1.150 -0.341) 1.334 3.883 ( -1.501 0.160 -0.834) 1.725 4.241 ( 8.248 -2.008 0.715) 8.519 4.450 ( -0.417 5.046 0.323) 5.074 4.662 ( -9.326 -5.995 -1.421) 11.177 ======================= Grid point 430 (160/231) ======================= q-point: ( 0.77 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 1.646 3.453 0.219) 3.831 2.149 ( 1.343 3.093 0.095) 3.373 2.234 ( -3.325 -6.085 0.195) 6.937 2.376 ( -0.543 -0.677 0.076) 0.871 2.992 ( 8.163 10.578 -0.211) 13.363 3.141 ( -0.713 0.550 -0.448) 1.006 3.629 ( -0.102 -0.776 0.120) 0.792 3.679 ( -1.498 -1.629 -0.001) 2.213 3.867 ( -0.158 -0.048 -0.008) 0.165 4.352 ( 2.570 3.711 0.016) 4.514 4.470 ( -0.398 -0.674 0.087) 0.787 4.483 ( -3.022 -4.553 -0.123) 5.466 ======================= Grid point 431 (161/231) ======================= q-point: (-0.15 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -5.591 -1.190 0.762) 5.767 2.149 ( -1.807 -0.913 -0.387) 2.061 2.203 ( 2.020 -0.036 1.043) 2.273 2.360 ( -0.821 0.261 0.611) 1.056 3.016 ( -10.329 5.104 -0.577) 11.536 3.210 ( 4.798 -2.764 -2.162) 5.944 3.602 ( -2.505 1.243 1.044) 2.985 3.677 ( 3.001 -1.324 0.089) 3.281 3.873 ( 1.081 -0.592 -0.289) 1.266 4.354 ( -4.715 1.100 -0.106) 4.842 4.453 ( -0.092 0.251 0.487) 0.556 4.501 ( 7.042 -1.273 -0.453) 7.171 ======================= Grid point 440 (162/231) ======================= q-point: ( 0.54 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 0.759 -8.308) 8.343 1.608 ( 0.000 2.976 -3.793) 4.821 2.202 ( -0.000 7.671 3.227) 8.322 2.304 ( 0.000 7.891 0.057) 7.892 2.555 ( -0.000 -6.402 7.131) 9.583 3.223 ( 0.000 7.691 0.763) 7.729 3.660 ( 0.000 1.596 -1.215) 2.006 3.682 ( -0.000 0.966 0.801) 1.255 3.901 ( -0.000 -5.514 2.378) 6.005 3.950 ( 0.000 -3.728 -0.994) 3.858 4.411 ( 0.000 7.847 -0.444) 7.859 5.114 ( 0.000 -7.461 -4.809) 8.877 ======================= Grid point 441 (163/231) ======================= q-point: ( 0.62 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 5.270 3.192 -2.128) 6.519 1.731 ( 10.393 2.056 -2.246) 10.830 2.303 ( 3.392 5.298 1.058) 6.379 2.373 ( -0.131 5.137 0.228) 5.143 2.490 ( -1.296 -7.121 6.222) 9.545 3.268 ( -1.814 4.904 -2.442) 5.771 3.666 ( -0.263 -0.495 -0.828) 1.000 3.696 ( 0.009 1.538 1.180) 1.939 3.907 ( 6.804 -6.037 1.784) 9.270 3.928 ( -0.332 0.462 -1.761) 1.850 4.492 ( -1.168 9.206 0.626) 9.301 4.972 ( -5.545 -7.278 -3.325) 9.735 ======================= Grid point 442 (164/231) ======================= q-point: ( 0.69 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 8.270 2.626 -0.409) 8.686 1.957 ( 10.700 3.120 0.337) 11.151 2.355 ( -1.536 -4.419 -0.563) 4.712 2.402 ( -0.865 1.116 0.365) 1.458 2.511 ( 9.539 1.567 4.477) 10.653 3.260 ( -2.702 4.006 -3.116) 5.750 3.633 ( -1.127 -2.364 0.064) 2.620 3.720 ( 0.201 1.360 0.506) 1.465 3.912 ( -1.170 1.077 -1.391) 2.112 4.034 ( 10.758 -2.719 0.859) 11.129 4.542 ( -2.684 5.695 0.788) 6.345 4.771 ( -8.679 -4.238 -1.684) 9.804 ======================= Grid point 443 (165/231) ======================= q-point: (-0.23 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 7.128 -0.610 -0.653) 7.184 2.123 ( 4.382 2.195 0.073) 4.901 2.251 ( -3.596 -3.910 -0.779) 5.369 2.380 ( -0.915 -1.431 -0.478) 1.765 2.784 ( 16.124 0.463 3.400) 16.485 3.245 ( -3.141 4.025 -0.747) 5.160 3.596 ( 0.174 -2.267 -0.367) 2.303 3.720 ( -1.702 0.478 -0.024) 1.768 3.893 ( -1.906 1.040 -0.464) 2.220 4.216 ( 10.510 -0.337 0.489) 10.526 4.506 ( -3.191 -1.862 -0.114) 3.696 4.600 ( -8.964 2.551 -0.215) 9.323 ======================= Grid point 454 (166/231) ======================= q-point: ( 0.62 0.62 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -0.000 4.713 1.969) 5.108 1.662 ( -0.000 3.089 1.434) 3.405 2.302 ( 0.000 1.124 -1.216) 1.656 2.418 ( 0.000 2.679 0.222) 2.688 2.443 ( -0.000 -7.106 4.584) 8.456 3.311 ( 0.000 2.411 -4.570) 5.167 3.666 ( 0.000 0.389 -1.343) 1.398 3.715 ( -0.000 0.910 1.179) 1.490 3.791 ( -0.000 -4.484 2.016) 4.916 3.933 ( 0.000 1.011 -1.711) 1.987 4.599 ( 0.000 7.381 1.124) 7.467 4.944 ( 0.000 -4.903 -2.310) 5.420 ======================= Grid point 455 (167/231) ======================= q-point: (-0.31 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 3.276 3.783 3.183) 5.931 1.816 ( 10.260 5.286 4.699) 12.462 2.308 ( 1.493 -3.523 -3.595) 5.250 2.395 ( 0.988 -4.722 2.963) 5.661 2.430 ( 0.642 -0.066 0.635) 0.906 3.302 ( -0.618 0.894 -5.056) 5.172 3.640 ( -1.934 -1.258 -0.609) 2.386 3.727 ( 0.341 0.514 1.176) 1.328 3.843 ( 7.857 -1.117 0.755) 7.972 3.938 ( -0.386 1.416 -1.222) 1.910 4.615 ( -2.036 -1.963 0.572) 2.886 4.885 ( -5.132 4.017 -0.658) 6.551 ======================= Grid point 456 (168/231) ======================= q-point: (-0.23 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 5.200 -0.174 1.646) 5.457 2.056 ( 6.970 3.841 2.770) 8.427 2.243 ( -0.698 -4.675 -4.499) 6.526 2.369 ( -0.541 -3.482 0.430) 3.549 2.530 ( 11.478 -1.917 3.921) 12.280 3.287 ( 0.056 -0.275 -2.628) 2.643 3.588 ( -1.686 -1.472 -0.867) 2.400 3.736 ( -0.032 -0.435 0.767) 0.882 3.935 ( -1.362 1.540 -0.595) 2.140 4.025 ( 11.268 1.565 0.514) 11.388 4.519 ( -2.798 -6.153 0.019) 6.759 4.823 ( -9.441 7.885 0.129) 12.302 ======================= Grid point 468 (169/231) ======================= q-point: (-0.31 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -0.000 8.485 8.796) 12.222 1.748 ( -0.000 3.053 5.200) 6.030 2.228 ( 0.000 -6.448 -4.601) 7.921 2.346 ( -0.000 -4.064 0.459) 4.090 2.418 ( -0.000 -2.049 0.368) 2.082 3.277 ( 0.000 -2.481 -6.002) 6.494 3.660 ( 0.000 -0.220 -1.158) 1.179 3.727 ( -0.000 -0.604 1.170) 1.317 3.758 ( -0.000 0.419 0.990) 1.075 3.955 ( 0.000 1.842 -0.950) 2.072 4.579 ( -0.000 -7.607 0.437) 7.620 5.009 ( 0.000 9.862 0.023) 9.862 ======================= Grid point 469 (170/231) ======================= q-point: (-0.23 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -1.704 1.901 5.139) 5.738 1.974 ( 8.840 4.668 4.997) 11.176 2.138 ( 1.362 -9.806 -5.540) 11.344 2.327 ( 1.490 -2.874 1.440) 3.543 2.411 ( 2.023 -0.625 1.481) 2.584 3.227 ( 1.426 -5.983 -4.420) 7.574 3.616 ( -2.802 -0.527 -0.859) 2.977 3.723 ( 0.411 -1.469 0.656) 1.660 3.872 ( 8.678 3.575 0.593) 9.404 3.968 ( -0.565 1.935 -0.440) 2.064 4.486 ( -1.482 -7.372 0.424) 7.531 5.061 ( -6.121 10.195 -0.123) 11.892 ======================= Grid point 482 (171/231) ======================= q-point: (-0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -0.000 2.268 5.492) 5.942 1.877 ( -0.000 -2.491 0.723) 2.594 1.992 ( 0.000 -12.648 -5.142) 13.653 2.302 ( -0.000 -0.581 3.898) 3.941 2.412 ( -0.000 3.353 1.835) 3.823 3.104 ( 0.000 -11.993 -3.822) 12.587 3.643 ( 0.000 -0.711 -0.869) 1.123 3.706 ( -0.000 -1.886 0.725) 2.021 3.831 ( 0.000 6.271 0.423) 6.285 3.993 ( 0.000 2.316 -0.150) 2.321 4.432 ( -0.000 -5.705 0.373) 5.717 5.222 ( 0.000 10.204 -0.847) 10.239 ======================= Grid point 553 (172/231) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.000 0.000 18.802) 18.802 0.599 ( -0.000 0.000 18.802) 18.802 0.978 ( -0.000 0.000 31.581) 31.581 1.923 ( 0.000 -0.000 -6.847) 6.847 1.923 ( 0.000 -0.000 -6.847) 6.847 3.303 ( 0.000 -0.000 -18.966) 18.966 3.523 ( 0.000 -0.000 -0.440) 0.440 3.523 ( 0.000 -0.000 -0.440) 0.440 3.734 ( -0.000 0.000 1.332) 1.332 3.734 ( -0.000 0.000 1.332) 1.332 4.705 ( -0.000 0.000 7.689) 7.689 5.688 ( 0.000 -0.000 -0.902) 0.902 ======================= Grid point 554 (173/231) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 3.075 1.776 15.989) 16.378 0.780 ( 3.957 2.284 20.513) 21.016 1.301 ( 16.819 9.710 16.074) 25.210 1.904 ( 2.862 1.652 -5.441) 6.366 1.959 ( 2.654 1.532 -6.065) 6.795 2.948 ( -6.233 -3.598 -7.741) 10.570 3.531 ( 0.513 0.296 -0.631) 0.865 3.721 ( -1.154 -0.666 1.436) 1.959 3.794 ( 5.663 3.270 1.719) 6.762 4.129 ( 18.599 10.738 -18.133) 28.107 4.800 ( 5.787 3.341 3.574) 7.578 5.555 ( -9.904 -5.718 -2.497) 11.706 ======================= Grid point 555 (174/231) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 9.343 5.394 9.809) 14.581 0.937 ( 4.507 2.602 14.786) 15.675 1.690 ( 13.125 7.578 -8.372) 17.314 2.009 ( 3.084 1.781 -4.904) 6.060 2.090 ( 13.192 7.616 9.082) 17.734 2.884 ( 1.556 0.899 -6.705) 6.942 3.545 ( 1.004 0.580 -1.005) 1.535 3.693 ( -1.452 -0.838 1.571) 2.297 3.928 ( 4.341 2.506 1.861) 5.347 4.290 ( 2.053 1.185 -7.222) 7.601 4.899 ( -1.678 -0.969 6.511) 6.794 5.277 ( -9.592 -5.538 -10.524) 15.278 ======================= Grid point 556 (175/231) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 6.196 3.578 5.460) 9.000 1.101 ( 11.545 6.666 4.701) 14.136 1.920 ( 10.230 5.906 -8.967) 14.830 2.073 ( 3.441 1.986 -3.192) 5.097 2.473 ( 14.017 8.093 7.415) 17.804 2.953 ( 5.256 3.035 -1.961) 6.378 3.574 ( 1.668 0.963 -1.122) 2.230 3.669 ( -0.908 -0.524 1.438) 1.780 3.987 ( 0.461 0.266 -0.323) 0.623 4.274 ( -0.937 -0.541 -3.031) 3.218 4.672 ( -17.065 -9.853 6.865) 20.866 5.146 ( -0.335 -0.193 -8.985) 8.993 ======================= Grid point 557 (176/231) ======================= q-point: ( 0.54 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 7.951 4.591 -0.300) 9.186 1.374 ( 10.495 6.059 0.732) 12.140 2.131 ( 9.198 5.310 -3.536) 11.194 2.149 ( 3.474 2.005 -0.784) 4.087 2.715 ( 4.916 2.838 0.437) 5.693 3.095 ( 5.362 3.096 2.744) 6.773 3.609 ( 1.224 0.707 -0.288) 1.442 3.669 ( 0.867 0.500 0.430) 1.089 3.959 ( -2.246 -1.297 -1.549) 3.020 4.265 ( -7.371 -4.256 -2.003) 8.744 4.284 ( -6.124 -3.536 2.662) 7.556 5.109 ( -1.914 -1.105 -2.445) 3.295 ======================= Grid point 558 (177/231) ======================= q-point: ( 0.62 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 8.696 5.021 -4.039) 10.823 1.587 ( 7.689 4.439 -2.487) 9.220 2.222 ( 2.246 1.297 1.946) 3.242 2.317 ( 6.821 3.938 -1.024) 7.943 2.713 ( -4.583 -2.646 -2.373) 5.800 3.171 ( 0.454 0.262 4.089) 4.123 3.629 ( 0.595 0.344 0.682) 0.969 3.705 ( 1.807 1.043 -0.634) 2.180 3.903 ( -1.585 -0.915 -0.155) 1.837 3.973 ( -9.194 -5.308 0.306) 10.620 4.412 ( 8.619 4.976 -0.567) 9.968 5.027 ( -4.667 -2.695 -0.180) 5.392 ======================= Grid point 559 (178/231) ======================= q-point: ( 0.69 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 8.692 5.018 -7.176) 12.338 1.724 ( 5.009 2.892 -4.650) 7.421 2.249 ( -1.170 -0.676 4.068) 4.286 2.424 ( 1.933 1.116 -0.359) 2.261 2.533 ( -8.004 -4.621 -4.059) 10.094 3.189 ( 0.121 0.070 7.240) 7.242 3.644 ( 0.386 0.223 0.913) 1.016 3.736 ( 0.869 0.501 -0.883) 1.337 3.823 ( -3.830 -2.211 -1.091) 4.555 3.900 ( 0.852 0.492 1.531) 1.819 4.619 ( 6.664 3.848 -0.762) 7.733 4.912 ( -3.313 -1.913 0.688) 3.886 ======================= Grid point 560 (179/231) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 3.221 1.860 -5.706) 6.811 1.816 ( 7.000 4.041 -7.249) 10.857 2.180 ( -6.167 -3.560 5.188) 8.810 2.361 ( -4.197 -2.423 -2.718) 5.556 2.423 ( -1.875 -1.083 -0.714) 2.280 3.213 ( -1.256 -0.725 7.015) 7.163 3.650 ( -0.157 -0.091 0.994) 1.011 3.737 ( -0.563 -0.325 -0.921) 1.127 3.770 ( -0.067 -0.038 -1.528) 1.529 3.942 ( 2.028 1.171 1.564) 2.816 4.586 ( -6.707 -3.872 -0.876) 7.794 5.004 ( 8.701 5.024 1.090) 10.106 ======================= Grid point 567 (180/231) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 9.858 14.950) 17.908 0.898 ( -0.000 11.321 13.661) 17.743 1.324 ( -0.000 13.487 21.258) 25.175 1.827 ( 0.000 -1.984 -7.565) 7.821 1.972 ( 0.000 5.818 -6.185) 8.492 2.924 ( 0.000 -7.726 -8.333) 11.364 3.516 ( 0.000 0.010 -0.372) 0.372 3.738 ( -0.000 -0.710 1.152) 1.353 3.740 ( 0.000 4.969 0.619) 5.007 4.083 ( 0.000 19.483 -14.158) 24.084 4.810 ( -0.000 4.716 4.201) 6.316 5.581 ( 0.000 -7.397 -3.408) 8.144 ======================= Grid point 568 (181/231) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.006 14.171 8.855) 16.710 1.052 ( -1.448 11.002 16.735) 20.080 1.572 ( 5.917 10.537 -3.241) 12.512 1.905 ( 10.211 2.775 -1.179) 10.647 2.036 ( 3.237 6.847 0.122) 7.575 2.846 ( 0.273 -0.484 -6.986) 7.008 3.535 ( 1.202 0.608 -0.306) 1.381 3.699 ( -1.309 -1.359 0.677) 2.005 3.876 ( 5.467 3.252 2.291) 6.761 4.225 ( 3.930 4.547 -8.645) 10.529 4.877 ( 2.299 -1.153 4.497) 5.181 5.395 ( -10.038 -5.265 -7.688) 13.696 ======================= Grid point 569 (182/231) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 3.430 12.486 2.906) 13.271 1.178 ( -2.328 13.155 13.822) 19.223 1.765 ( 10.137 6.748 -9.528) 15.462 2.034 ( 3.537 3.874 -7.234) 8.936 2.332 ( 13.879 8.828 8.886) 18.695 2.881 ( 4.212 2.522 -3.315) 5.924 3.563 ( 0.949 1.659 -0.371) 1.947 3.670 ( -0.367 -1.621 0.683) 1.797 3.971 ( 2.009 0.760 0.519) 2.210 4.259 ( 0.742 -0.708 -3.641) 3.783 4.819 ( -6.603 -11.808 8.943) 16.217 5.161 ( -6.896 0.916 -11.566) 13.497 ======================= Grid point 570 (183/231) ======================= q-point: ( 0.54 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 2.728 8.869 2.384) 9.580 1.377 ( 2.772 15.886 5.588) 17.067 1.999 ( 10.484 6.221 -3.896) 12.798 2.118 ( 3.723 4.444 -4.733) 7.484 2.622 ( 8.695 3.224 1.083) 9.336 3.016 ( 7.068 3.241 1.411) 7.902 3.601 ( 1.148 2.138 -0.401) 2.460 3.660 ( 0.333 -0.698 0.856) 1.154 3.972 ( -1.054 -1.071 -1.241) 1.949 4.247 ( 0.688 -0.053 -2.159) 2.267 4.497 ( -16.350 -9.092 2.986) 18.944 5.088 ( -0.192 -2.797 -3.288) 4.321 ======================= Grid point 571 (184/231) ======================= q-point: ( 0.62 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 3.904 8.702 0.880) 9.578 1.589 ( 2.585 13.494 0.431) 13.746 2.202 ( 5.102 4.438 -0.233) 6.766 2.236 ( 6.153 5.610 -1.903) 8.541 2.709 ( 1.168 -2.481 -2.541) 3.738 3.144 ( 3.822 0.176 2.097) 4.363 3.634 ( 0.289 1.596 0.270) 1.644 3.680 ( 1.670 0.543 0.379) 1.796 3.924 ( -1.898 -1.227 -0.829) 2.407 4.147 ( -14.162 -2.827 -0.622) 14.455 4.321 ( 5.647 3.057 -0.134) 6.423 5.030 ( -1.035 -6.240 0.343) 6.335 ======================= Grid point 572 (185/231) ======================= q-point: ( 0.69 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 4.125 7.221 -1.940) 8.539 1.745 ( 1.315 11.662 -3.227) 12.171 2.286 ( -0.123 3.262 2.619) 4.185 2.383 ( 4.502 2.858 -0.759) 5.386 2.605 ( -6.299 -4.527 -4.953) 9.203 3.195 ( 1.927 -0.368 4.834) 5.217 3.647 ( -0.273 0.378 0.812) 0.937 3.716 ( 1.597 0.571 -0.666) 1.822 3.896 ( -0.240 -0.587 0.978) 1.166 3.938 ( -8.742 2.544 -0.884) 9.147 4.504 ( 9.483 3.954 -0.513) 10.287 4.925 ( -2.715 -7.380 1.031) 7.931 ======================= Grid point 573 (186/231) ======================= q-point: (-0.23 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 3.723 3.766 -4.515) 6.959 1.866 ( 0.910 11.602 -5.445) 12.849 2.268 ( -4.615 -1.155 4.624) 6.635 2.426 ( -3.011 -2.577 -2.755) 4.827 2.440 ( -3.797 1.565 -1.994) 4.565 3.244 ( 0.704 0.718 6.579) 6.656 3.635 ( -0.225 -1.982 0.401) 2.035 3.738 ( 0.312 0.445 -1.014) 1.151 3.851 ( -4.843 5.772 -0.876) 7.585 3.924 ( 1.533 0.717 1.534) 2.285 4.622 ( -1.019 -3.090 -0.834) 3.359 4.877 ( 6.803 -1.901 0.928) 7.124 ======================= Grid point 581 (187/231) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 15.115 7.679) 16.954 1.207 ( -0.000 12.346 4.583) 13.169 1.723 ( 0.000 16.328 -0.220) 16.330 1.765 ( 0.000 0.092 -3.348) 3.349 2.077 ( -0.000 7.223 2.318) 7.586 2.826 ( 0.000 1.419 -4.527) 4.744 3.523 ( 0.000 0.988 -0.292) 1.030 3.723 ( -0.000 -1.311 0.720) 1.496 3.856 ( -0.000 4.484 2.607) 5.187 4.209 ( 0.000 2.504 -5.306) 5.867 4.835 ( -0.000 -7.308 5.667) 9.248 5.413 ( 0.000 -3.254 -10.369) 10.868 ======================= Grid point 582 (188/231) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -1.736 12.533 -0.198) 12.655 1.401 ( 2.505 13.949 7.941) 16.245 1.705 ( -0.396 8.008 -4.846) 9.368 1.955 ( 6.275 4.959 -11.216) 13.776 2.264 ( 7.852 11.004 10.595) 17.176 2.856 ( 1.417 3.985 -1.022) 4.351 3.555 ( 1.767 1.455 0.127) 2.292 3.681 ( -2.188 -0.650 0.060) 2.284 3.939 ( 2.827 1.336 1.578) 3.502 4.221 ( 1.301 -0.556 -2.314) 2.713 4.749 ( 0.199 -14.203 7.024) 15.847 5.283 ( -7.764 -0.065 -11.441) 13.827 ======================= Grid point 583 (189/231) ======================= q-point: ( 0.54 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 1.347 9.971 -2.171) 10.293 1.599 ( -1.979 18.204 10.631) 21.173 1.868 ( 10.145 6.968 -4.394) 13.068 2.059 ( 5.192 4.578 -9.282) 11.579 2.523 ( 6.921 5.328 3.432) 9.384 2.956 ( 4.357 4.864 2.544) 7.009 3.604 ( 1.473 2.060 0.799) 2.656 3.653 ( -0.419 0.038 -0.460) 0.623 3.967 ( 0.102 -0.960 -0.483) 1.080 4.227 ( 0.873 -0.404 -1.410) 1.707 4.589 ( -4.427 -13.991 5.215) 15.573 5.106 ( -7.045 -1.182 -7.291) 10.207 ======================= Grid point 584 (190/231) ======================= q-point: ( 0.62 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 2.965 10.247 0.177) 10.669 1.763 ( -2.805 16.139 6.584) 17.655 2.119 ( 10.010 6.969 -1.382) 12.275 2.191 ( 5.943 6.478 -5.513) 10.376 2.628 ( 3.356 -1.890 -1.081) 4.000 3.083 ( 3.882 1.864 1.631) 4.605 3.647 ( 0.512 2.051 0.249) 2.129 3.663 ( 1.080 0.568 0.629) 1.373 3.935 ( -1.412 -1.761 -0.938) 2.444 4.259 ( 2.422 2.616 -1.391) 3.826 4.361 ( -9.749 -5.418 1.305) 11.230 4.973 ( -2.164 -6.895 -1.194) 7.325 ======================= Grid point 585 (191/231) ======================= q-point: ( 0.69 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 1.727 10.261 1.052) 10.459 1.876 ( -1.940 12.370 1.395) 12.598 2.312 ( 4.076 4.652 1.538) 6.373 2.342 ( 3.679 6.572 -1.810) 7.746 2.613 ( -0.685 -2.927 -5.101) 5.921 3.146 ( 3.349 -0.784 1.878) 3.918 3.664 ( -0.674 0.574 0.459) 0.997 3.692 ( 1.467 0.400 0.058) 1.521 3.895 ( -0.582 -1.393 0.355) 1.551 4.152 ( -10.614 3.500 -1.181) 11.238 4.391 ( 7.019 3.573 -0.087) 7.876 4.863 ( -0.676 -10.157 1.085) 10.237 ======================= Grid point 586 (192/231) ======================= q-point: ( 0.77 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -0.949 8.334 -0.023) 8.388 1.969 ( -0.558 10.602 -1.863) 10.779 2.336 ( -3.451 -2.339 3.092) 5.190 2.409 ( 1.027 -0.768 -0.983) 1.616 2.562 ( -4.713 7.559 -5.741) 10.597 3.226 ( 4.272 0.439 3.876) 5.785 3.632 ( -1.684 -1.999 0.171) 2.619 3.725 ( 1.429 0.603 -0.583) 1.657 3.899 ( 1.472 -0.183 1.361) 2.013 4.043 ( -7.899 7.691 -0.851) 11.058 4.548 ( 6.389 0.352 -0.598) 6.426 4.757 ( 1.048 -9.079 1.180) 9.215 ======================= Grid point 595 (193/231) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.000 9.917 -3.031) 10.370 1.419 ( 0.000 8.719 -7.541) 11.528 1.830 ( -0.000 5.897 6.407) 8.707 1.922 ( 0.000 10.490 -12.038) 15.967 2.359 ( -0.000 13.107 11.266) 17.283 2.898 ( -0.000 5.743 1.989) 6.078 3.555 ( 0.000 2.276 -0.172) 2.282 3.698 ( -0.000 -1.227 0.123) 1.233 3.929 ( -0.000 1.075 1.775) 2.075 4.195 ( -0.000 -1.352 -0.036) 1.353 4.607 ( -0.000 -16.209 4.606) 16.850 5.313 ( 0.000 -0.846 -10.775) 10.808 ======================= Grid point 596 (194/231) ======================= q-point: ( 0.54 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -0.757 7.197 -6.789) 9.923 1.638 ( 12.791 7.248 -7.592) 16.546 1.902 ( -2.638 10.115 7.403) 12.809 2.027 ( 2.612 9.381 -6.044) 11.460 2.531 ( 1.787 7.729 6.426) 10.209 2.982 ( 1.078 6.785 4.205) 8.055 3.596 ( 1.631 2.402 0.165) 2.908 3.673 ( -1.249 -0.086 -0.192) 1.266 3.949 ( 0.788 -0.715 0.142) 1.074 4.196 ( 1.603 -1.432 1.215) 2.469 4.463 ( 0.728 -14.821 2.802) 15.101 5.204 ( -6.610 -1.892 -8.396) 10.852 ======================= Grid point 597 (195/231) ======================= q-point: ( 0.62 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 4.459 8.256 -2.724) 9.771 1.915 ( 11.212 1.472 -7.111) 13.358 2.017 ( 2.004 16.092 7.601) 17.910 2.165 ( 3.629 9.223 -2.940) 10.338 2.591 ( -0.381 -0.475 2.872) 2.936 3.078 ( 0.963 4.699 2.094) 5.234 3.650 ( 1.585 1.755 0.427) 2.403 3.664 ( -0.252 1.003 0.041) 1.035 3.935 ( -0.816 -1.523 -0.901) 1.948 4.235 ( 3.182 0.411 1.121) 3.399 4.358 ( 0.337 -8.682 1.131) 8.762 5.011 ( -8.641 -4.256 -4.542) 10.649 ======================= Grid point 598 (196/231) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 4.991 9.291 -0.078) 10.547 2.009 ( 0.558 4.736 0.783) 4.833 2.288 ( 4.488 6.569 1.967) 8.195 2.335 ( 7.078 11.343 -2.457) 13.594 2.563 ( 0.635 -2.453 0.035) 2.534 3.113 ( 0.015 0.970 -0.207) 0.992 3.677 ( 0.630 0.344 0.376) 0.810 3.679 ( -0.044 0.611 0.118) 0.624 3.895 ( -1.178 -1.514 -0.420) 1.964 4.289 ( -0.174 -2.586 0.646) 2.672 4.338 ( 2.477 5.352 -0.374) 5.909 4.807 ( -5.671 -8.170 -0.841) 9.981 ======================= Grid point 599 (197/231) ======================= q-point: ( 0.77 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 1.409 8.810 0.547) 8.939 2.066 ( -0.213 5.696 0.814) 5.758 2.363 ( -2.541 -3.481 1.106) 4.450 2.380 ( 0.734 -0.838 -0.767) 1.352 2.694 ( 2.417 14.708 -3.736) 15.367 3.145 ( 4.230 -0.452 1.562) 4.532 3.651 ( -2.123 -1.346 -0.276) 2.529 3.700 ( 1.404 -0.045 0.267) 1.430 3.876 ( 0.529 -0.819 0.548) 1.119 4.248 ( -5.730 5.760 -0.682) 8.154 4.452 ( 4.898 2.141 -0.121) 5.347 4.651 ( -0.886 -10.456 0.799) 10.524 ======================= Grid point 609 (198/231) ======================= q-point: ( 0.54 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 3.261 -10.928) 11.404 1.503 ( 0.000 5.621 -7.454) 9.336 2.041 ( -0.000 8.904 6.282) 10.897 2.104 ( 0.000 11.236 -2.121) 11.434 2.614 ( -0.000 4.290 6.703) 7.958 3.067 ( -0.000 7.945 4.606) 9.184 3.608 ( 0.000 2.829 -0.213) 2.837 3.679 ( 0.000 -0.453 -0.185) 0.490 3.933 ( -0.000 -0.884 0.059) 0.886 4.144 ( -0.000 -7.498 4.400) 8.694 4.346 ( 0.000 -5.655 -1.522) 5.856 5.211 ( 0.000 -3.632 -7.320) 8.172 ======================= Grid point 610 (199/231) ======================= q-point: ( 0.62 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 3.343 5.283 -4.990) 7.999 1.667 ( 12.285 3.099 -7.299) 14.622 2.155 ( 1.069 9.330 4.857) 10.573 2.219 ( 1.049 9.688 -0.582) 9.762 2.625 ( -2.130 -2.187 5.817) 6.569 3.148 ( -1.012 6.352 1.643) 6.639 3.644 ( 1.081 2.004 -0.613) 2.358 3.678 ( -0.118 0.645 0.495) 0.822 3.926 ( 0.053 -0.854 -0.977) 1.299 4.097 ( 4.822 -10.891 3.678) 12.466 4.336 ( -0.348 4.137 -1.280) 4.345 5.090 ( -6.025 -5.000 -5.109) 9.349 ======================= Grid point 611 (200/231) ======================= q-point: ( 0.69 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 7.568 6.421 -1.247) 10.003 1.902 ( 11.828 1.975 -3.875) 12.602 2.315 ( 2.569 7.969 3.059) 8.914 2.328 ( 4.085 7.203 -1.111) 8.355 2.561 ( -1.994 -4.045 5.627) 7.211 3.164 ( -2.650 3.835 -1.738) 4.975 3.669 ( 0.391 -0.440 -0.412) 0.718 3.689 ( 0.046 1.376 0.652) 1.524 3.902 ( -1.162 -0.709 -1.162) 1.789 4.137 ( 8.719 -7.006 1.803) 11.330 4.391 ( -0.389 7.409 -0.053) 7.419 4.882 ( -9.191 -5.851 -2.614) 11.205 ======================= Grid point 623 (201/231) ======================= q-point: ( 0.62 0.62 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 0.000 4.011 -4.409) 5.960 1.580 ( 0.000 5.047 -1.792) 5.355 2.226 ( -0.000 5.921 1.576) 6.127 2.305 ( 0.000 8.221 0.239) 8.224 2.622 ( -0.000 -6.519 6.446) 9.168 3.223 ( 0.000 5.003 -0.952) 5.093 3.648 ( 0.000 1.129 -1.206) 1.652 3.690 ( -0.000 1.498 0.836) 1.716 3.911 ( 0.000 -1.284 -0.358) 1.333 3.953 ( -0.000 -9.091 1.576) 9.226 4.408 ( 0.000 8.933 -0.173) 8.934 5.070 ( 0.000 -6.401 -4.084) 7.593 ======================= Grid point 624 (202/231) ======================= q-point: (-0.31 -0.38 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 5.396 5.220 -0.246) 7.511 1.725 ( 9.781 4.831 0.815) 10.939 2.304 ( 3.264 3.242 -0.907) 4.689 2.377 ( -0.054 5.335 0.540) 5.363 2.550 ( -1.131 -7.735 6.062) 9.892 3.238 ( -1.751 3.244 -3.858) 5.336 3.656 ( 0.229 -0.153 -0.992) 1.030 3.708 ( -0.161 1.445 1.055) 1.797 3.909 ( -0.218 -0.787 -1.468) 1.680 3.926 ( 6.418 -5.397 1.454) 8.510 4.499 ( -1.219 9.820 0.643) 9.916 4.943 ( -5.257 -6.465 -2.506) 8.702 ======================= Grid point 637 (203/231) ======================= q-point: (-0.31 -0.31 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -0.000 7.974 5.145) 9.490 1.685 ( -0.000 4.610 3.210) 5.617 2.283 ( 0.000 -0.230 -2.754) 2.764 2.421 ( 0.000 2.512 0.295) 2.529 2.489 ( -0.000 -8.672 4.749) 9.887 3.257 ( 0.000 1.276 -6.379) 6.506 3.654 ( 0.000 0.438 -1.189) 1.267 3.726 ( -0.000 0.968 1.080) 1.450 3.809 ( -0.000 -4.688 1.682) 4.980 3.916 ( 0.000 1.203 -1.791) 2.158 4.610 ( 0.000 7.449 1.064) 7.525 4.924 ( 0.000 -3.955 -1.711) 4.309 ======================= Grid point 736 (204/231) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 0.000 16.288) 16.288 0.771 ( -0.000 0.000 16.288) 16.288 1.272 ( -0.000 0.000 28.454) 28.454 1.851 ( 0.000 -0.000 -7.735) 7.735 1.851 ( 0.000 -0.000 -7.735) 7.735 3.112 ( 0.000 -0.000 -19.903) 19.903 3.519 ( 0.000 -0.000 -0.337) 0.337 3.519 ( 0.000 -0.000 -0.337) 0.337 3.746 ( -0.000 0.000 1.169) 1.169 3.746 ( -0.000 0.000 1.169) 1.169 4.774 ( -0.000 0.000 6.324) 6.324 5.679 ( 0.000 -0.000 -0.901) 0.901 ======================= Grid point 737 (205/231) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 1.447 0.836 15.492) 15.582 0.972 ( 5.554 3.206 18.339) 19.428 1.420 ( 5.294 3.056 7.258) 9.489 1.878 ( 7.479 4.318 0.994) 8.693 1.893 ( 3.157 1.823 -7.464) 8.306 2.859 ( -5.406 -3.121 -10.171) 11.933 3.525 ( 0.365 0.211 -0.604) 0.737 3.734 ( -1.071 -0.619 1.292) 1.789 3.812 ( 6.575 3.796 1.954) 7.840 3.976 ( 19.172 11.069 -13.189) 25.769 4.838 ( 3.905 2.255 3.822) 5.911 5.536 ( -11.192 -6.461 -1.572) 13.018 ======================= Grid point 738 (206/231) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 6.940 4.007 11.719) 14.197 1.096 ( 0.400 0.231 17.348) 17.355 1.588 ( 11.010 6.357 -11.596) 17.208 1.952 ( 3.849 2.222 -6.706) 8.045 2.184 ( 14.526 8.387 9.032) 19.050 2.814 ( 3.028 1.748 -7.243) 8.042 3.536 ( 0.889 0.513 -0.885) 1.355 3.708 ( -1.418 -0.819 1.371) 2.136 3.942 ( 3.657 2.112 0.801) 4.298 4.221 ( 5.016 2.896 -6.611) 8.789 4.958 ( 3.436 1.984 5.231) 6.565 5.192 ( -15.253 -8.806 -6.422) 18.747 ======================= Grid point 739 (207/231) ======================= q-point: ( 0.54 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 9.367 5.408 7.430) 13.122 1.166 ( 2.788 1.610 9.052) 9.607 1.846 ( 12.332 7.120 -6.076) 15.482 2.032 ( 4.553 2.628 -5.251) 7.430 2.524 ( 11.345 6.550 2.686) 13.373 2.931 ( 7.700 4.446 -2.215) 9.163 3.564 ( 1.738 1.003 -0.828) 2.171 3.681 ( -1.045 -0.603 1.189) 1.694 3.980 ( -0.142 -0.082 -1.128) 1.140 4.245 ( -0.211 -0.122 -2.813) 2.824 4.716 ( -19.213 -11.093 1.642) 22.246 5.091 ( 2.493 1.439 -1.364) 3.185 ======================= Grid point 740 (208/231) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 5.525 3.190 4.566) 7.846 1.395 ( 8.552 4.938 3.362) 10.432 2.104 ( 10.357 5.979 -1.957) 12.118 2.131 ( 4.912 2.836 -2.829) 6.338 2.707 ( 3.865 2.231 -2.277) 5.010 3.110 ( 6.233 3.598 0.268) 7.202 3.607 ( 1.751 1.011 -0.099) 2.024 3.673 ( 0.279 0.161 0.409) 0.521 3.945 ( -2.046 -1.181 -1.237) 2.666 4.233 ( -4.177 -2.412 -3.986) 6.257 4.311 ( -9.144 -5.279 2.348) 10.816 5.107 ( -1.452 -0.839 2.085) 2.676 ======================= Grid point 741 (209/231) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 6.338 3.659 0.028) 7.318 1.573 ( 6.127 3.537 -0.367) 7.084 2.233 ( 3.632 2.097 0.181) 4.198 2.309 ( 7.115 4.108 -0.619) 8.239 2.677 ( -5.259 -3.036 -4.801) 7.741 3.205 ( 2.133 1.231 2.670) 3.632 3.637 ( 0.750 0.433 0.995) 1.319 3.698 ( 1.592 0.919 -0.757) 1.988 3.905 ( -0.864 -0.499 0.561) 1.145 3.969 ( -9.196 -5.309 -1.213) 10.687 4.408 ( 8.429 4.867 -0.201) 9.735 5.038 ( -4.866 -2.810 2.294) 6.069 ======================= Grid point 750 (210/231) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -0.000 7.189 15.750) 17.313 1.010 ( -0.000 8.822 8.817) 12.473 1.495 ( -0.000 6.477 12.198) 13.811 1.761 ( 0.000 -1.191 -5.499) 5.627 1.924 ( 0.000 7.712 -2.514) 8.111 2.831 ( 0.000 -5.559 -10.199) 11.615 3.513 ( 0.000 -0.011 -0.117) 0.118 3.747 ( -0.000 -0.774 0.734) 1.067 3.750 ( 0.000 6.957 1.407) 7.098 3.971 ( 0.000 18.994 -9.082) 21.053 4.849 ( -0.000 3.532 3.551) 5.008 5.552 ( 0.000 -10.042 -2.486) 10.345 ======================= Grid point 751 (211/231) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -1.007 9.662 10.017) 13.954 1.205 ( 3.186 8.192 14.209) 16.708 1.506 ( -1.194 7.300 -8.798) 11.495 1.861 ( 7.066 1.648 -6.814) 9.953 2.086 ( 8.664 9.888 8.104) 15.444 2.776 ( 0.658 1.664 -6.957) 7.183 3.532 ( 1.021 0.850 -0.198) 1.343 3.704 ( -1.184 -1.656 0.489) 2.093 3.898 ( 4.885 3.227 2.148) 6.237 4.150 ( 4.919 7.912 -6.437) 11.323 4.919 ( 3.155 1.390 3.867) 5.181 5.330 ( -10.850 -9.860 -5.503) 15.659 ======================= Grid point 752 (212/231) ======================= q-point: ( 0.54 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 3.147 7.897 4.836) 9.780 1.313 ( -4.046 11.916 13.115) 18.176 1.685 ( 11.882 8.820 -6.395) 16.120 1.957 ( 5.108 2.794 -8.193) 10.051 2.398 ( 11.186 7.747 4.289) 14.266 2.850 ( 5.322 5.158 -2.631) 7.865 3.560 ( 0.622 2.127 -0.289) 2.235 3.676 ( 0.025 -2.147 0.485) 2.201 3.972 ( 1.047 0.595 -0.259) 1.232 4.228 ( 1.208 0.466 -2.625) 2.927 4.901 ( -10.357 -13.845 6.564) 18.494 5.063 ( -2.103 2.621 -7.140) 7.891 ======================= Grid point 753 (213/231) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 3.806 6.819 3.582) 8.592 1.453 ( -0.836 15.053 9.365) 17.748 1.971 ( 11.494 7.394 -1.711) 13.773 2.064 ( 5.810 4.100 -6.354) 9.537 2.618 ( 7.021 2.505 -1.902) 7.693 3.022 ( 7.316 4.519 -0.141) 8.600 3.598 ( 1.048 2.472 -0.192) 2.691 3.666 ( 0.507 -0.883 0.545) 1.155 3.961 ( -1.320 -0.970 -1.073) 1.959 4.227 ( 0.505 0.240 -1.912) 1.992 4.508 ( -17.148 -8.677 -0.546) 19.226 5.083 ( 1.795 -3.475 2.383) 4.580 ======================= Grid point 754 (214/231) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 3.004 7.662 3.110) 8.797 1.611 ( -0.392 12.764 4.068) 13.402 2.191 ( 5.661 5.204 -2.369) 8.046 2.220 ( 7.921 5.726 -0.964) 9.821 2.675 ( 0.249 -2.906 -4.402) 5.281 3.155 ( 4.708 0.885 0.182) 4.794 3.638 ( 0.734 1.702 0.540) 1.930 3.681 ( 1.086 0.606 -0.121) 1.250 3.921 ( -1.307 -0.852 0.130) 1.566 4.130 ( -13.062 -2.188 -2.834) 13.544 4.325 ( 4.683 2.493 0.866) 5.376 5.048 ( -0.902 -6.790 3.246) 7.580 ======================= Grid point 764 (215/231) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.000 10.006 9.989) 14.139 1.214 ( 0.000 8.822 -3.342) 9.434 1.653 ( 0.000 9.983 -12.387) 15.909 1.761 ( -0.000 2.685 2.680) 3.793 2.146 ( -0.000 11.355 9.723) 14.949 2.780 ( 0.000 4.340 -4.708) 6.403 3.521 ( 0.000 0.940 0.045) 0.941 3.727 ( -0.000 -1.414 0.175) 1.425 3.886 ( -0.000 4.237 3.407) 5.437 4.167 ( 0.000 5.199 -3.133) 6.070 4.891 ( -0.000 -5.385 5.863) 7.961 5.314 ( 0.000 -6.613 -9.927) 11.928 ======================= Grid point 765 (216/231) ======================= q-point: ( 0.54 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -1.485 7.922 -1.733) 8.244 1.445 ( 9.186 8.965 0.857) 12.864 1.675 ( -2.524 13.226 -2.292) 13.659 1.870 ( 4.491 3.955 -4.457) 7.462 2.357 ( 5.719 10.625 7.902) 14.423 2.843 ( 1.851 7.060 -1.374) 7.427 3.556 ( 1.956 1.533 0.156) 2.490 3.681 ( -2.384 -0.829 -0.043) 2.524 3.954 ( 1.822 0.827 1.418) 2.452 4.206 ( 1.106 0.785 -0.600) 1.483 4.823 ( 0.886 -15.704 7.950) 17.624 5.171 ( -7.159 0.819 -11.305) 13.406 ======================= Grid point 766 (217/231) ======================= q-point: ( 0.62 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 3.242 8.244 -0.868) 8.901 1.693 ( 1.215 16.648 7.196) 18.177 1.830 ( 9.126 6.400 -3.261) 11.614 1.983 ( 5.178 6.133 -4.941) 9.426 2.547 ( 4.211 4.937 1.277) 6.613 2.973 ( 4.212 6.495 0.875) 7.790 3.610 ( 1.470 2.441 0.295) 2.865 3.650 ( -0.255 -0.246 -0.187) 0.401 3.963 ( -0.433 -1.144 -0.199) 1.240 4.217 ( 0.415 0.062 -0.492) 0.646 4.628 ( -6.630 -14.558 2.368) 16.171 5.053 ( -3.406 -1.186 -3.108) 4.761 ======================= Grid point 767 (218/231) ======================= q-point: ( 0.69 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 4.127 9.399 1.236) 10.339 1.837 ( -4.858 14.370 8.250) 17.267 2.089 ( 12.291 7.226 -5.929) 15.441 2.153 ( 6.475 7.497 -1.022) 9.959 2.614 ( 1.547 -1.362 -1.934) 2.826 3.090 ( 3.475 2.100 -0.244) 4.068 3.649 ( 0.366 2.065 0.250) 2.112 3.666 ( 1.328 0.662 -0.034) 1.484 3.930 ( -1.200 -1.661 -0.017) 2.049 4.246 ( 1.102 2.877 -1.193) 3.304 4.366 ( -9.564 -4.970 -0.313) 10.783 4.977 ( -0.310 -7.973 2.079) 8.245 ======================= Grid point 778 (219/231) ======================= q-point: ( 0.54 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 7.810 -9.477) 12.281 1.339 ( 0.000 4.223 -6.424) 7.688 1.832 ( 0.000 14.038 -6.013) 15.271 1.901 ( -0.000 6.813 7.592) 10.201 2.458 ( -0.000 11.588 8.714) 14.499 2.909 ( 0.000 8.722 0.610) 8.744 3.555 ( 0.000 2.207 0.158) 2.213 3.697 ( 0.000 -1.308 -0.364) 1.358 3.948 ( -0.000 0.188 1.962) 1.971 4.202 ( -0.000 -0.198 1.367) 1.382 4.655 ( -0.000 -18.701 5.201) 19.411 5.209 ( 0.000 0.806 -10.321) 10.352 ======================= Grid point 779 (220/231) ======================= q-point: ( 0.62 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 1.424 6.696 -5.481) 8.769 1.550 ( 13.820 5.418 -10.022) 17.910 1.960 ( -0.934 13.028 2.333) 13.268 2.006 ( 1.278 8.822 3.530) 9.587 2.585 ( -0.083 6.925 4.631) 8.331 3.012 ( 0.801 8.142 2.019) 8.426 3.597 ( 1.767 2.288 0.086) 2.892 3.670 ( -1.221 -0.033 -0.294) 1.256 3.952 ( 0.232 -1.359 0.622) 1.513 4.210 ( 0.667 -0.061 1.655) 1.785 4.491 ( 1.318 -17.617 2.653) 17.865 5.129 ( -5.519 -0.576 -6.653) 8.663 ======================= Grid point 792 (221/231) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.000 4.138 -8.599) 9.543 1.439 ( 0.000 7.622 -5.668) 9.498 2.094 ( 0.000 12.304 0.046) 12.304 2.095 ( -0.000 7.342 4.693) 8.714 2.671 ( -0.000 4.047 4.886) 6.344 3.100 ( -0.000 7.671 2.205) 7.982 3.607 ( 0.000 2.510 -0.075) 2.511 3.677 ( 0.000 -0.179 -0.326) 0.372 3.936 ( -0.000 -1.719 0.610) 1.824 4.190 ( -0.000 -6.336 4.739) 7.912 4.330 ( 0.000 -8.028 -1.733) 8.213 5.146 ( 0.000 -2.332 -5.631) 6.095 ======================= Grid point 920 (222/231) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.000 0.000 11.929) 11.929 0.911 ( -0.000 0.000 11.929) 11.929 1.522 ( -0.000 0.000 22.129) 22.129 1.779 ( 0.000 -0.000 -6.798) 6.798 1.779 ( 0.000 -0.000 -6.798) 6.798 2.928 ( 0.000 -0.000 -17.138) 17.138 3.516 ( 0.000 -0.000 -0.202) 0.202 3.516 ( 0.000 -0.000 -0.202) 0.202 3.756 ( -0.000 0.000 0.788) 0.788 3.756 ( -0.000 0.000 0.788) 0.788 4.825 ( -0.000 0.000 4.112) 4.112 5.671 ( 0.000 -0.000 -0.674) 0.674 ======================= Grid point 921 (223/231) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 1.192 0.688 12.917) 12.991 1.119 ( 9.953 5.747 10.341) 15.461 1.448 ( -6.888 -3.977 0.706) 7.984 1.818 ( 3.198 1.847 -7.495) 8.355 1.921 ( 11.705 6.758 6.247) 14.890 2.762 ( -3.658 -2.112 -8.912) 9.863 3.519 ( 0.219 0.126 -0.488) 0.549 3.745 ( -0.967 -0.558 0.903) 1.436 3.832 ( 6.676 3.854 2.033) 7.972 3.872 ( 18.120 10.462 -8.166) 22.460 4.869 ( 2.998 1.731 2.460) 4.247 5.525 ( -11.628 -6.714 -0.670) 13.444 ======================= Grid point 922 (224/231) ======================= q-point: ( 0.54 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 5.610 3.239 11.666) 13.344 1.256 ( -3.792 -2.190 13.320) 14.022 1.485 ( 13.819 7.978 -7.554) 17.654 1.881 ( 4.263 2.461 -7.603) 9.057 2.246 ( 13.229 7.638 2.868) 15.543 2.755 ( 4.429 2.557 -4.070) 6.535 3.528 ( 0.822 0.474 -0.653) 1.152 3.719 ( -1.372 -0.792 0.948) 1.847 3.940 ( 3.069 1.772 -1.169) 3.731 4.169 ( 6.722 3.881 -3.773) 8.630 4.982 ( 5.094 2.941 -1.075) 5.980 5.168 ( -17.155 -9.905 2.255) 19.937 ======================= Grid point 923 (225/231) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 7.623 4.401 9.130) 12.682 1.260 ( 1.380 0.797 9.448) 9.582 1.809 ( 13.517 7.804 -1.096) 15.647 1.972 ( 5.472 3.159 -6.847) 9.317 2.520 ( 9.767 5.639 -3.630) 11.848 2.915 ( 8.724 5.037 -0.925) 10.116 3.558 ( 1.828 1.055 -0.497) 2.168 3.691 ( -1.128 -0.651 0.816) 1.537 3.966 ( -0.262 -0.152 -1.716) 1.743 4.220 ( 0.153 0.088 -2.323) 2.329 4.702 ( -18.497 -10.679 -3.933) 21.718 5.122 ( 2.358 1.361 6.871) 7.391 ======================= Grid point 934 (226/231) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 7.794 13.662) 15.729 1.059 ( 0.000 5.633 0.797) 5.689 1.538 ( 0.000 -2.677 -2.817) 3.886 1.731 ( 0.000 0.714 -0.399) 0.818 1.937 ( -0.000 11.421 4.200) 12.169 2.740 ( 0.000 -3.209 -7.454) 8.116 3.513 ( -0.000 0.024 0.118) 0.120 3.752 ( -0.000 -0.872 0.199) 0.895 3.769 ( -0.000 9.871 2.711) 10.237 3.902 ( 0.000 16.495 -5.368) 17.346 4.876 ( -0.000 3.046 1.816) 3.546 5.533 ( -0.000 -11.952 -1.493) 12.045 ======================= Grid point 935 (227/231) ======================= q-point: ( 0.54 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.145 5.629 5.457) 7.841 1.316 ( 11.131 7.315 7.646) 15.358 1.424 ( -6.304 5.331 -6.607) 10.574 1.802 ( 4.110 1.893 -4.004) 6.042 2.154 ( 8.029 11.143 4.247) 14.376 2.722 ( 1.403 3.032 -3.293) 4.690 3.531 ( 0.789 1.060 -0.069) 1.323 3.708 ( -1.107 -1.822 0.178) 2.140 3.915 ( 3.289 3.458 1.020) 4.880 4.105 ( 5.644 9.953 -2.516) 11.715 4.947 ( 3.306 4.027 1.621) 5.456 5.292 ( -10.198 -14.243 -2.116) 17.645 ======================= Grid point 936 (228/231) ======================= q-point: ( 0.62 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 4.268 3.921 4.320) 7.228 1.416 ( -2.866 11.896 7.115) 14.155 1.654 ( 13.419 8.973 0.453) 16.149 1.884 ( 4.748 2.798 -5.993) 8.142 2.409 ( 8.230 8.168 -2.324) 11.826 2.836 ( 6.031 6.165 -0.198) 8.626 3.558 ( 0.423 2.410 -0.203) 2.456 3.680 ( 0.309 -2.454 0.233) 2.484 3.966 ( 0.253 1.021 -0.957) 1.421 4.209 ( 0.995 1.248 -1.133) 1.957 4.898 ( -16.280 -9.672 -6.537) 20.033 5.071 ( 5.125 -2.308 8.105) 9.863 ======================= Grid point 948 (229/231) ======================= q-point: ( 0.54 0.54 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 6.588 -9.220) 11.332 1.277 ( -0.000 2.129 7.921) 8.202 1.518 ( 0.000 11.699 -13.046) 17.523 1.810 ( -0.000 4.536 6.715) 8.104 2.230 ( -0.000 13.194 6.044) 14.513 2.745 ( 0.000 5.793 -1.808) 6.069 3.523 ( -0.000 0.923 0.365) 0.993 3.726 ( 0.000 -1.509 -0.405) 1.563 3.919 ( -0.000 3.719 3.058) 4.815 4.151 ( 0.000 7.298 -0.086) 7.298 4.947 ( -0.000 -1.103 5.255) 5.369 5.224 ( 0.000 -12.220 -8.161) 14.694 ======================= Grid point 1105 (230/231) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 0.000 4.619) 4.619 0.994 ( -0.000 0.000 4.619) 4.619 1.681 ( -0.000 0.000 9.165) 9.165 1.729 ( 0.000 -0.000 -2.910) 2.910 1.729 ( 0.000 -0.000 -2.910) 2.910 2.801 ( 0.000 -0.000 -7.521) 7.521 3.515 ( 0.000 -0.000 -0.067) 0.067 3.515 ( 0.000 -0.000 -0.067) 0.067 3.761 ( -0.000 0.000 0.277) 0.277 3.761 ( -0.000 0.000 0.277) 0.277 4.852 ( -0.000 0.000 1.424) 1.424 5.667 ( 0.000 -0.000 -0.251) 0.251 ======================= Grid point 1106 (231/231) ======================= q-point: ( 0.54 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 2.350 1.357 7.564) 8.036 1.142 ( 10.239 5.912 -5.599) 13.082 1.480 ( -8.622 -4.978 6.434) 11.854 1.755 ( 2.390 1.380 -5.014) 5.723 1.962 ( 11.510 6.646 0.810) 13.316 2.707 ( -2.309 -1.333 -1.331) 2.980 3.516 ( 0.099 0.057 -0.321) 0.341 3.751 ( -0.858 -0.495 0.375) 1.059 3.805 ( 10.943 6.318 -4.867) 13.541 3.861 ( 12.600 7.275 3.183) 14.894 4.883 ( 2.634 1.521 0.377) 3.065 5.523 ( -11.341 -6.548 0.389) 13.102 =================== 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 3/26364 10.0 314.850 314.850 659.373 0.000 -0.000 -0.000 3/26364 20.0 91.209 91.209 84.687 0.000 -0.000 -0.000 3/26364 30.0 43.524 43.524 32.975 0.000 -0.000 -0.000 3/26364 40.0 27.023 27.023 19.120 0.000 -0.000 -0.000 3/26364 50.0 19.436 19.436 13.312 0.000 -0.000 -0.000 3/26364 60.0 15.242 15.242 10.231 0.000 -0.000 -0.000 3/26364 70.0 12.608 12.608 8.342 0.000 -0.000 -0.000 3/26364 80.0 10.798 10.798 7.067 0.000 -0.000 -0.000 3/26364 90.0 9.471 9.471 6.147 0.000 -0.000 -0.000 3/26364 100.0 8.452 8.452 5.449 0.000 -0.000 -0.000 3/26364 110.0 7.642 7.642 4.900 0.000 -0.000 -0.000 3/26364 120.0 6.981 6.981 4.456 0.000 -0.000 -0.000 3/26364 130.0 6.429 6.429 4.088 0.000 -0.000 -0.000 3/26364 140.0 5.961 5.961 3.779 0.000 -0.000 -0.000 3/26364 150.0 5.559 5.559 3.514 0.000 -0.000 -0.000 3/26364 160.0 5.208 5.208 3.285 0.000 -0.000 -0.000 3/26364 170.0 4.901 4.901 3.085 0.000 -0.000 -0.000 3/26364 180.0 4.628 4.628 2.909 0.000 -0.000 -0.000 3/26364 190.0 4.385 4.385 2.752 0.000 -0.000 -0.000 3/26364 200.0 4.166 4.166 2.611 0.000 -0.000 -0.000 3/26364 210.0 3.968 3.968 2.484 0.000 -0.000 -0.000 3/26364 220.0 3.789 3.789 2.369 0.000 -0.000 -0.000 3/26364 230.0 3.625 3.625 2.265 0.000 -0.000 -0.000 3/26364 240.0 3.475 3.475 2.169 0.000 -0.000 -0.000 3/26364 250.0 3.337 3.337 2.081 0.000 -0.000 -0.000 3/26364 260.0 3.210 3.210 2.001 0.000 -0.000 -0.000 3/26364 270.0 3.092 3.092 1.926 0.000 -0.000 -0.000 3/26364 280.0 2.982 2.982 1.857 0.000 -0.000 -0.000 3/26364 290.0 2.880 2.880 1.792 0.000 -0.000 -0.000 3/26364 300.0 2.785 2.785 1.732 0.000 -0.000 -0.000 3/26364 310.0 2.696 2.696 1.676 0.000 -0.000 -0.000 3/26364 320.0 2.612 2.612 1.623 0.000 -0.000 -0.000 3/26364 330.0 2.534 2.534 1.574 0.000 -0.000 -0.000 3/26364 340.0 2.460 2.460 1.528 0.000 -0.000 -0.000 3/26364 350.0 2.390 2.390 1.484 0.000 -0.000 -0.000 3/26364 360.0 2.325 2.325 1.443 0.000 -0.000 -0.000 3/26364 370.0 2.262 2.262 1.403 0.000 -0.000 -0.000 3/26364 380.0 2.203 2.203 1.366 0.000 -0.000 -0.000 3/26364 390.0 2.147 2.147 1.331 0.000 -0.000 -0.000 3/26364 400.0 2.094 2.094 1.298 0.000 -0.000 -0.000 3/26364 410.0 2.043 2.043 1.266 0.000 -0.000 -0.000 3/26364 420.0 1.995 1.995 1.236 0.000 -0.000 -0.000 3/26364 430.0 1.949 1.949 1.208 0.000 -0.000 -0.000 3/26364 440.0 1.905 1.905 1.180 0.000 -0.000 -0.000 3/26364 450.0 1.863 1.863 1.154 0.000 -0.000 -0.000 3/26364 460.0 1.823 1.823 1.129 0.000 -0.000 -0.000 3/26364 470.0 1.785 1.785 1.105 0.000 -0.000 -0.000 3/26364 480.0 1.748 1.748 1.082 0.000 -0.000 -0.000 3/26364 490.0 1.712 1.712 1.060 0.000 -0.000 -0.000 3/26364 500.0 1.678 1.678 1.039 0.000 -0.000 -0.000 3/26364 510.0 1.646 1.646 1.018 0.000 -0.000 -0.000 3/26364 520.0 1.614 1.614 0.999 0.000 -0.000 -0.000 3/26364 530.0 1.584 1.584 0.980 0.000 -0.000 -0.000 3/26364 540.0 1.555 1.555 0.962 0.000 -0.000 -0.000 3/26364 550.0 1.527 1.527 0.944 0.000 -0.000 -0.000 3/26364 560.0 1.500 1.500 0.927 0.000 -0.000 -0.000 3/26364 570.0 1.474 1.474 0.911 0.000 -0.000 -0.000 3/26364 580.0 1.449 1.449 0.895 0.000 -0.000 -0.000 3/26364 590.0 1.424 1.424 0.880 0.000 -0.000 -0.000 3/26364 600.0 1.401 1.401 0.866 0.000 -0.000 -0.000 3/26364 610.0 1.378 1.378 0.852 0.000 -0.000 -0.000 3/26364 620.0 1.356 1.356 0.838 0.000 -0.000 -0.000 3/26364 630.0 1.334 1.334 0.825 0.000 -0.000 -0.000 3/26364 640.0 1.314 1.314 0.812 0.000 -0.000 -0.000 3/26364 650.0 1.294 1.294 0.799 0.000 -0.000 -0.000 3/26364 660.0 1.274 1.274 0.787 0.000 -0.000 -0.000 3/26364 670.0 1.255 1.255 0.775 0.000 -0.000 -0.000 3/26364 680.0 1.237 1.237 0.764 0.000 -0.000 -0.000 3/26364 690.0 1.219 1.219 0.753 0.000 -0.000 -0.000 3/26364 700.0 1.202 1.202 0.742 0.000 -0.000 -0.000 3/26364 710.0 1.185 1.185 0.732 0.000 -0.000 -0.000 3/26364 720.0 1.169 1.169 0.722 0.000 -0.000 -0.000 3/26364 730.0 1.153 1.153 0.712 0.000 -0.000 -0.000 3/26364 740.0 1.137 1.137 0.702 0.000 -0.000 -0.000 3/26364 750.0 1.122 1.122 0.693 0.000 -0.000 -0.000 3/26364 760.0 1.107 1.107 0.684 0.000 -0.000 -0.000 3/26364 770.0 1.093 1.093 0.675 0.000 -0.000 -0.000 3/26364 780.0 1.079 1.079 0.666 0.000 -0.000 -0.000 3/26364 790.0 1.066 1.066 0.658 0.000 -0.000 -0.000 3/26364 800.0 1.052 1.052 0.650 0.000 -0.000 -0.000 3/26364 810.0 1.040 1.040 0.642 0.000 -0.000 -0.000 3/26364 820.0 1.027 1.027 0.634 0.000 -0.000 -0.000 3/26364 830.0 1.015 1.015 0.626 0.000 -0.000 -0.000 3/26364 840.0 1.003 1.003 0.619 0.000 -0.000 -0.000 3/26364 850.0 0.991 0.991 0.612 0.000 -0.000 -0.000 3/26364 860.0 0.979 0.979 0.604 0.000 -0.000 -0.000 3/26364 870.0 0.968 0.968 0.597 0.000 -0.000 -0.000 3/26364 880.0 0.957 0.957 0.591 0.000 -0.000 -0.000 3/26364 890.0 0.947 0.947 0.584 0.000 -0.000 -0.000 3/26364 900.0 0.936 0.936 0.578 0.000 -0.000 -0.000 3/26364 910.0 0.926 0.926 0.571 0.000 -0.000 -0.000 3/26364 920.0 0.916 0.916 0.565 0.000 -0.000 -0.000 3/26364 930.0 0.906 0.906 0.559 0.000 -0.000 -0.000 3/26364 940.0 0.897 0.897 0.553 0.000 -0.000 -0.000 3/26364 950.0 0.887 0.887 0.547 0.000 -0.000 -0.000 3/26364 960.0 0.878 0.878 0.542 0.000 -0.000 -0.000 3/26364 970.0 0.869 0.869 0.536 0.000 -0.000 -0.000 3/26364 980.0 0.860 0.860 0.531 0.000 -0.000 -0.000 3/26364 990.0 0.851 0.851 0.525 0.000 -0.000 -0.000 3/26364 1000.0 0.843 0.843 0.520 0.000 -0.000 -0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:46:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|