----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:02:33]------------------------- Compiled with OpenMP support (max 32 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 2.287570325887656 1.320729343441436 8.435500289999991 b -2.287570325887652 1.320729343441436 8.435500289999991 c 0.000000000000003 -2.641458686882876 8.435500289999991 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 *2 Te 0.73543521846164 0.73543521846164 0.73543521846164 127.600 3 Te 0.26456478153836 0.26456478153836 0.26456478153836 127.600 *4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.575140651775309 0.000000000000000 0.000000000000000 b -2.287570325887655 3.962188030324312 0.000000000000000 c 0.000000000000000 0.000000000000000 25.306500870000001 Atomic positions (fractional): *1 Rb 0.33333333333333 0.66666666666667 0.16666666666667 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 3 Rb 0.66666666666667 0.33333333333333 0.83333333333333 85.468 > 1 *4 Te 0.66666666666667 0.33333333333333 0.06876855179498 127.600 > 2 5 Te 0.00000000000000 0.00000000000000 0.26456478153836 127.600 > 3 6 Te 0.33333333333333 0.66666666666667 0.40210188512831 127.600 > 2 7 Te 0.66666666666667 0.33333333333333 0.59789811487169 127.600 > 3 8 Te 0.00000000000000 0.00000000000000 0.73543521846164 127.600 > 2 9 Te 0.33333333333333 0.66666666666667 0.93123144820502 127.600 > 3 *10 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 4 11 Nd 0.66666666666667 0.33333333333333 0.33333333333333 144.242 > 4 12 Nd 0.33333333333333 0.66666666666667 0.66666666666667 144.242 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.725421955325926 0.000000000000000 0.000000000000000 b -6.862710977662966 11.886564090972936 0.000000000000000 c 0.000000000000000 0.000000000000000 25.306500870000001 Atomic positions (fractional): *1 Rb 0.11111111111111 0.22222222222222 0.16666666666667 85.468 > 1 2 Rb 0.44444444444444 0.22222222222222 0.16666666666667 85.468 > 1 3 Rb 0.77777777777778 0.22222222222222 0.16666666666667 85.468 > 1 4 Rb 0.11111111111111 0.55555555555556 0.16666666666667 85.468 > 1 5 Rb 0.44444444444444 0.55555555555556 0.16666666666667 85.468 > 1 6 Rb 0.77777777777778 0.55555555555556 0.16666666666667 85.468 > 1 7 Rb 0.11111111111111 0.88888888888889 0.16666666666667 85.468 > 1 8 Rb 0.44444444444444 0.88888888888889 0.16666666666667 85.468 > 1 9 Rb 0.77777777777778 0.88888888888889 0.16666666666667 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 11 Rb 0.33333333333333 0.00000000000000 0.50000000000000 85.468 > 1 12 Rb 0.66666666666667 0.00000000000000 0.50000000000000 85.468 > 1 13 Rb 0.00000000000000 0.33333333333333 0.50000000000000 85.468 > 1 14 Rb 0.33333333333333 0.33333333333333 0.50000000000000 85.468 > 1 15 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 1 16 Rb 0.00000000000000 0.66666666666667 0.50000000000000 85.468 > 1 17 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 1 18 Rb 0.66666666666667 0.66666666666667 0.50000000000000 85.468 > 1 19 Rb 0.22222222222222 0.11111111111111 0.83333333333333 85.468 > 1 20 Rb 0.55555555555556 0.11111111111111 0.83333333333333 85.468 > 1 21 Rb 0.88888888888889 0.11111111111111 0.83333333333333 85.468 > 1 22 Rb 0.22222222222222 0.44444444444444 0.83333333333333 85.468 > 1 23 Rb 0.55555555555556 0.44444444444444 0.83333333333333 85.468 > 1 24 Rb 0.88888888888889 0.44444444444444 0.83333333333333 85.468 > 1 25 Rb 0.22222222222222 0.77777777777778 0.83333333333333 85.468 > 1 26 Rb 0.55555555555556 0.77777777777778 0.83333333333333 85.468 > 1 27 Rb 0.88888888888889 0.77777777777778 0.83333333333333 85.468 > 1 *28 Te 0.22222222222222 0.11111111111111 0.06876855179498 127.600 > 2 29 Te 0.55555555555556 0.11111111111111 0.06876855179498 127.600 > 2 30 Te 0.88888888888889 0.11111111111111 0.06876855179498 127.600 > 2 31 Te 0.22222222222222 0.44444444444444 0.06876855179498 127.600 > 2 32 Te 0.55555555555556 0.44444444444444 0.06876855179498 127.600 > 2 33 Te 0.88888888888889 0.44444444444444 0.06876855179498 127.600 > 2 34 Te 0.22222222222222 0.77777777777778 0.06876855179498 127.600 > 2 35 Te 0.55555555555556 0.77777777777778 0.06876855179498 127.600 > 2 36 Te 0.88888888888889 0.77777777777778 0.06876855179498 127.600 > 2 37 Te 0.00000000000000 0.00000000000000 0.26456478153836 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.26456478153836 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.26456478153836 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.26456478153836 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.26456478153836 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.26456478153836 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.26456478153836 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.26456478153836 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.26456478153836 127.600 > 3 46 Te 0.11111111111111 0.22222222222222 0.40210188512831 127.600 > 2 47 Te 0.44444444444444 0.22222222222222 0.40210188512831 127.600 > 2 48 Te 0.77777777777778 0.22222222222222 0.40210188512831 127.600 > 2 49 Te 0.11111111111111 0.55555555555556 0.40210188512831 127.600 > 2 50 Te 0.44444444444444 0.55555555555556 0.40210188512831 127.600 > 2 51 Te 0.77777777777778 0.55555555555556 0.40210188512831 127.600 > 2 52 Te 0.11111111111111 0.88888888888889 0.40210188512831 127.600 > 2 53 Te 0.44444444444444 0.88888888888889 0.40210188512831 127.600 > 2 54 Te 0.77777777777778 0.88888888888889 0.40210188512831 127.600 > 2 55 Te 0.22222222222222 0.11111111111111 0.59789811487169 127.600 > 3 56 Te 0.55555555555556 0.11111111111111 0.59789811487169 127.600 > 3 57 Te 0.88888888888889 0.11111111111111 0.59789811487169 127.600 > 3 58 Te 0.22222222222222 0.44444444444444 0.59789811487169 127.600 > 3 59 Te 0.55555555555556 0.44444444444444 0.59789811487169 127.600 > 3 60 Te 0.88888888888889 0.44444444444444 0.59789811487169 127.600 > 3 61 Te 0.22222222222222 0.77777777777778 0.59789811487169 127.600 > 3 62 Te 0.55555555555556 0.77777777777778 0.59789811487169 127.600 > 3 63 Te 0.88888888888889 0.77777777777778 0.59789811487169 127.600 > 3 64 Te 0.00000000000000 0.00000000000000 0.73543521846164 127.600 > 2 65 Te 0.33333333333333 0.00000000000000 0.73543521846164 127.600 > 2 66 Te 0.66666666666667 0.00000000000000 0.73543521846164 127.600 > 2 67 Te 0.00000000000000 0.33333333333333 0.73543521846164 127.600 > 2 68 Te 0.33333333333333 0.33333333333333 0.73543521846164 127.600 > 2 69 Te 0.66666666666667 0.33333333333333 0.73543521846164 127.600 > 2 70 Te 0.00000000000000 0.66666666666667 0.73543521846164 127.600 > 2 71 Te 0.33333333333333 0.66666666666667 0.73543521846164 127.600 > 2 72 Te 0.66666666666667 0.66666666666667 0.73543521846164 127.600 > 2 73 Te 0.11111111111111 0.22222222222222 0.93123144820502 127.600 > 3 74 Te 0.44444444444444 0.22222222222222 0.93123144820502 127.600 > 3 75 Te 0.77777777777778 0.22222222222222 0.93123144820502 127.600 > 3 76 Te 0.11111111111111 0.55555555555556 0.93123144820502 127.600 > 3 77 Te 0.44444444444444 0.55555555555556 0.93123144820502 127.600 > 3 78 Te 0.77777777777778 0.55555555555556 0.93123144820502 127.600 > 3 79 Te 0.11111111111111 0.88888888888889 0.93123144820502 127.600 > 3 80 Te 0.44444444444444 0.88888888888889 0.93123144820502 127.600 > 3 81 Te 0.77777777777778 0.88888888888889 0.93123144820502 127.600 > 3 *82 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 4 83 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 4 84 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 4 85 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 4 86 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 4 87 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 4 88 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 4 89 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 4 90 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 4 91 Nd 0.22222222222222 0.11111111111111 0.33333333333333 144.242 > 4 92 Nd 0.55555555555556 0.11111111111111 0.33333333333333 144.242 > 4 93 Nd 0.88888888888889 0.11111111111111 0.33333333333333 144.242 > 4 94 Nd 0.22222222222222 0.44444444444444 0.33333333333333 144.242 > 4 95 Nd 0.55555555555556 0.44444444444444 0.33333333333333 144.242 > 4 96 Nd 0.88888888888889 0.44444444444444 0.33333333333333 144.242 > 4 97 Nd 0.22222222222222 0.77777777777778 0.33333333333333 144.242 > 4 98 Nd 0.55555555555556 0.77777777777778 0.33333333333333 144.242 > 4 99 Nd 0.88888888888889 0.77777777777778 0.33333333333333 144.242 > 4 100 Nd 0.11111111111111 0.22222222222222 0.66666666666667 144.242 > 4 101 Nd 0.44444444444444 0.22222222222222 0.66666666666667 144.242 > 4 102 Nd 0.77777777777778 0.22222222222222 0.66666666666667 144.242 > 4 103 Nd 0.11111111111111 0.55555555555556 0.66666666666667 144.242 > 4 104 Nd 0.44444444444444 0.55555555555556 0.66666666666667 144.242 > 4 105 Nd 0.77777777777778 0.55555555555556 0.66666666666667 144.242 > 4 106 Nd 0.11111111111111 0.88888888888889 0.66666666666667 144.242 > 4 107 Nd 0.44444444444444 0.88888888888889 0.66666666666667 144.242 > 4 108 Nd 0.77777777777778 0.88888888888889 0.66666666666667 144.242 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9282900 -0.0000000 0.0000000 -0.0000000 8.9282900 0.0000000 0.0000000 0.0000000 5.2866348 -------------------------- Born effective charges -------------------------- 1 Rb 1.1322172 0.0000000 0.0000000 -0.0000000 1.1322172 0.0000000 0.0000000 0.0000000 1.9668762 2 Te -3.2056985 -0.0000000 0.0000000 0.0000000 -3.2056985 0.0000000 0.0000000 0.0000000 -1.8423487 3 Te -3.2056985 -0.0000000 0.0000000 0.0000000 -3.2056985 0.0000000 0.0000000 0.0000000 -1.8423487 4 Nd 5.2791799 0.0000000 0.0000000 -0.0000000 5.2791799 0.0000000 0.0000000 0.0000000 1.7178213 ---------------------------------------------------------------------------- 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: 192 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): 0.007 Solver_block: 80 / 80 - Time: 0.094 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.102 --------------------------------- 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: 192 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 (yy) 0.00000000 (yy) 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 21:02:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:02:37]------------------------- Compiled with OpenMP support (max 32 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 2.287570325887656 1.320729343441436 8.435500289999991 b -2.287570325887652 1.320729343441436 8.435500289999991 c 0.000000000000003 -2.641458686882876 8.435500289999991 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 Te 0.73543521846164 0.73543521846164 0.73543521846164 127.600 3 Te 0.26456478153836 0.26456478153836 0.26456478153836 127.600 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.725421955325926 0.000000000000000 0.000000000000000 b -6.862710977662966 11.886564090972936 0.000000000000000 c 0.000000000000000 0.000000000000000 25.306500870000001 Atomic positions (fractional): 1 Rb 0.11111111111111 0.22222222222222 0.16666666666667 85.468 > 1 2 Rb 0.44444444444444 0.22222222222222 0.16666666666667 85.468 > 1 3 Rb 0.77777777777778 0.22222222222222 0.16666666666667 85.468 > 1 4 Rb 0.11111111111111 0.55555555555556 0.16666666666667 85.468 > 1 5 Rb 0.44444444444444 0.55555555555556 0.16666666666667 85.468 > 1 6 Rb 0.77777777777778 0.55555555555556 0.16666666666667 85.468 > 1 7 Rb 0.11111111111111 0.88888888888889 0.16666666666667 85.468 > 1 8 Rb 0.44444444444444 0.88888888888889 0.16666666666667 85.468 > 1 9 Rb 0.77777777777778 0.88888888888889 0.16666666666667 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 11 Rb 0.33333333333333 0.00000000000000 0.50000000000000 85.468 > 1 12 Rb 0.66666666666667 0.00000000000000 0.50000000000000 85.468 > 1 13 Rb 0.00000000000000 0.33333333333333 0.50000000000000 85.468 > 1 14 Rb 0.33333333333333 0.33333333333333 0.50000000000000 85.468 > 1 15 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 1 16 Rb 0.00000000000000 0.66666666666667 0.50000000000000 85.468 > 1 17 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 1 18 Rb 0.66666666666667 0.66666666666667 0.50000000000000 85.468 > 1 19 Rb 0.22222222222222 0.11111111111111 0.83333333333333 85.468 > 1 20 Rb 0.55555555555556 0.11111111111111 0.83333333333333 85.468 > 1 21 Rb 0.88888888888889 0.11111111111111 0.83333333333333 85.468 > 1 22 Rb 0.22222222222222 0.44444444444444 0.83333333333333 85.468 > 1 23 Rb 0.55555555555556 0.44444444444444 0.83333333333333 85.468 > 1 24 Rb 0.88888888888889 0.44444444444444 0.83333333333333 85.468 > 1 25 Rb 0.22222222222222 0.77777777777778 0.83333333333333 85.468 > 1 26 Rb 0.55555555555556 0.77777777777778 0.83333333333333 85.468 > 1 27 Rb 0.88888888888889 0.77777777777778 0.83333333333333 85.468 > 1 28 Te 0.22222222222222 0.11111111111111 0.06876855179498 127.600 > 28 29 Te 0.55555555555556 0.11111111111111 0.06876855179498 127.600 > 28 30 Te 0.88888888888889 0.11111111111111 0.06876855179498 127.600 > 28 31 Te 0.22222222222222 0.44444444444444 0.06876855179498 127.600 > 28 32 Te 0.55555555555556 0.44444444444444 0.06876855179498 127.600 > 28 33 Te 0.88888888888889 0.44444444444444 0.06876855179498 127.600 > 28 34 Te 0.22222222222222 0.77777777777778 0.06876855179498 127.600 > 28 35 Te 0.55555555555556 0.77777777777778 0.06876855179498 127.600 > 28 36 Te 0.88888888888889 0.77777777777778 0.06876855179498 127.600 > 28 37 Te 0.00000000000000 0.00000000000000 0.26456478153836 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.26456478153836 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.26456478153836 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.26456478153836 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.26456478153836 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.26456478153836 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.26456478153836 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.26456478153836 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.26456478153836 127.600 > 37 46 Te 0.11111111111111 0.22222222222222 0.40210188512831 127.600 > 28 47 Te 0.44444444444444 0.22222222222222 0.40210188512831 127.600 > 28 48 Te 0.77777777777778 0.22222222222222 0.40210188512831 127.600 > 28 49 Te 0.11111111111111 0.55555555555556 0.40210188512831 127.600 > 28 50 Te 0.44444444444444 0.55555555555556 0.40210188512831 127.600 > 28 51 Te 0.77777777777778 0.55555555555556 0.40210188512831 127.600 > 28 52 Te 0.11111111111111 0.88888888888889 0.40210188512831 127.600 > 28 53 Te 0.44444444444444 0.88888888888889 0.40210188512831 127.600 > 28 54 Te 0.77777777777778 0.88888888888889 0.40210188512831 127.600 > 28 55 Te 0.22222222222222 0.11111111111111 0.59789811487169 127.600 > 37 56 Te 0.55555555555556 0.11111111111111 0.59789811487169 127.600 > 37 57 Te 0.88888888888889 0.11111111111111 0.59789811487169 127.600 > 37 58 Te 0.22222222222222 0.44444444444444 0.59789811487169 127.600 > 37 59 Te 0.55555555555556 0.44444444444444 0.59789811487169 127.600 > 37 60 Te 0.88888888888889 0.44444444444444 0.59789811487169 127.600 > 37 61 Te 0.22222222222222 0.77777777777778 0.59789811487169 127.600 > 37 62 Te 0.55555555555556 0.77777777777778 0.59789811487169 127.600 > 37 63 Te 0.88888888888889 0.77777777777778 0.59789811487169 127.600 > 37 64 Te 0.00000000000000 0.00000000000000 0.73543521846164 127.600 > 28 65 Te 0.33333333333333 0.00000000000000 0.73543521846164 127.600 > 28 66 Te 0.66666666666667 0.00000000000000 0.73543521846164 127.600 > 28 67 Te 0.00000000000000 0.33333333333333 0.73543521846164 127.600 > 28 68 Te 0.33333333333333 0.33333333333333 0.73543521846164 127.600 > 28 69 Te 0.66666666666667 0.33333333333333 0.73543521846164 127.600 > 28 70 Te 0.00000000000000 0.66666666666667 0.73543521846164 127.600 > 28 71 Te 0.33333333333333 0.66666666666667 0.73543521846164 127.600 > 28 72 Te 0.66666666666667 0.66666666666667 0.73543521846164 127.600 > 28 73 Te 0.11111111111111 0.22222222222222 0.93123144820502 127.600 > 37 74 Te 0.44444444444444 0.22222222222222 0.93123144820502 127.600 > 37 75 Te 0.77777777777778 0.22222222222222 0.93123144820502 127.600 > 37 76 Te 0.11111111111111 0.55555555555556 0.93123144820502 127.600 > 37 77 Te 0.44444444444444 0.55555555555556 0.93123144820502 127.600 > 37 78 Te 0.77777777777778 0.55555555555556 0.93123144820502 127.600 > 37 79 Te 0.11111111111111 0.88888888888889 0.93123144820502 127.600 > 37 80 Te 0.44444444444444 0.88888888888889 0.93123144820502 127.600 > 37 81 Te 0.77777777777778 0.88888888888889 0.93123144820502 127.600 > 37 82 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 82 83 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 82 84 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 82 85 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 82 86 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 82 87 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 82 88 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 82 89 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 82 90 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 82 91 Nd 0.22222222222222 0.11111111111111 0.33333333333333 144.242 > 82 92 Nd 0.55555555555556 0.11111111111111 0.33333333333333 144.242 > 82 93 Nd 0.88888888888889 0.11111111111111 0.33333333333333 144.242 > 82 94 Nd 0.22222222222222 0.44444444444444 0.33333333333333 144.242 > 82 95 Nd 0.55555555555556 0.44444444444444 0.33333333333333 144.242 > 82 96 Nd 0.88888888888889 0.44444444444444 0.33333333333333 144.242 > 82 97 Nd 0.22222222222222 0.77777777777778 0.33333333333333 144.242 > 82 98 Nd 0.55555555555556 0.77777777777778 0.33333333333333 144.242 > 82 99 Nd 0.88888888888889 0.77777777777778 0.33333333333333 144.242 > 82 100 Nd 0.11111111111111 0.22222222222222 0.66666666666667 144.242 > 82 101 Nd 0.44444444444444 0.22222222222222 0.66666666666667 144.242 > 82 102 Nd 0.77777777777778 0.22222222222222 0.66666666666667 144.242 > 82 103 Nd 0.11111111111111 0.55555555555556 0.66666666666667 144.242 > 82 104 Nd 0.44444444444444 0.55555555555556 0.66666666666667 144.242 > 82 105 Nd 0.77777777777778 0.55555555555556 0.66666666666667 144.242 > 82 106 Nd 0.11111111111111 0.88888888888889 0.66666666666667 144.242 > 82 107 Nd 0.44444444444444 0.88888888888889 0.66666666666667 144.242 > 82 108 Nd 0.77777777777778 0.88888888888889 0.66666666666667 144.242 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9282900 -0.0000000 0.0000000 -0.0000000 8.9282900 0.0000000 0.0000000 0.0000000 5.2866348 -------------------------- Born effective charges -------------------------- 1 Rb 1.1322172 0.0000000 0.0000000 -0.0000000 1.1322172 0.0000000 0.0000000 0.0000000 1.9668762 2 Te -3.2056985 -0.0000000 0.0000000 0.0000000 -3.2056985 0.0000000 0.0000000 0.0000000 -1.8423487 3 Te -3.2056985 -0.0000000 0.0000000 0.0000000 -3.2056985 0.0000000 0.0000000 0.0000000 -1.8423487 4 Nd 5.2791799 0.0000000 0.0000000 -0.0000000 5.2791799 0.0000000 0.0000000 0.0000000 1.7178213 ---------------------------------------------------------------------------- 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[ 28, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 21:02:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:02:43]------------------------- Compiled with OpenMP support (max 32 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 2.287570325887656 1.320729343441436 8.435500289999991 b -2.287570325887652 1.320729343441436 8.435500289999991 c 0.000000000000003 -2.641458686882876 8.435500289999991 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 Te 0.73543521846164 0.73543521846164 0.73543521846164 127.600 3 Te 0.26456478153836 0.26456478153836 0.26456478153836 127.600 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.725421955325926 0.000000000000000 0.000000000000000 b -6.862710977662966 11.886564090972936 0.000000000000000 c 0.000000000000000 0.000000000000000 25.306500870000001 Atomic positions (fractional): 1 Rb 0.11111111111111 0.22222222222222 0.16666666666667 85.468 > 1 2 Rb 0.44444444444444 0.22222222222222 0.16666666666667 85.468 > 1 3 Rb 0.77777777777778 0.22222222222222 0.16666666666667 85.468 > 1 4 Rb 0.11111111111111 0.55555555555556 0.16666666666667 85.468 > 1 5 Rb 0.44444444444444 0.55555555555556 0.16666666666667 85.468 > 1 6 Rb 0.77777777777778 0.55555555555556 0.16666666666667 85.468 > 1 7 Rb 0.11111111111111 0.88888888888889 0.16666666666667 85.468 > 1 8 Rb 0.44444444444444 0.88888888888889 0.16666666666667 85.468 > 1 9 Rb 0.77777777777778 0.88888888888889 0.16666666666667 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 11 Rb 0.33333333333333 0.00000000000000 0.50000000000000 85.468 > 1 12 Rb 0.66666666666667 0.00000000000000 0.50000000000000 85.468 > 1 13 Rb 0.00000000000000 0.33333333333333 0.50000000000000 85.468 > 1 14 Rb 0.33333333333333 0.33333333333333 0.50000000000000 85.468 > 1 15 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 1 16 Rb 0.00000000000000 0.66666666666667 0.50000000000000 85.468 > 1 17 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 1 18 Rb 0.66666666666667 0.66666666666667 0.50000000000000 85.468 > 1 19 Rb 0.22222222222222 0.11111111111111 0.83333333333333 85.468 > 1 20 Rb 0.55555555555556 0.11111111111111 0.83333333333333 85.468 > 1 21 Rb 0.88888888888889 0.11111111111111 0.83333333333333 85.468 > 1 22 Rb 0.22222222222222 0.44444444444444 0.83333333333333 85.468 > 1 23 Rb 0.55555555555556 0.44444444444444 0.83333333333333 85.468 > 1 24 Rb 0.88888888888889 0.44444444444444 0.83333333333333 85.468 > 1 25 Rb 0.22222222222222 0.77777777777778 0.83333333333333 85.468 > 1 26 Rb 0.55555555555556 0.77777777777778 0.83333333333333 85.468 > 1 27 Rb 0.88888888888889 0.77777777777778 0.83333333333333 85.468 > 1 28 Te 0.22222222222222 0.11111111111111 0.06876855179498 127.600 > 28 29 Te 0.55555555555556 0.11111111111111 0.06876855179498 127.600 > 28 30 Te 0.88888888888889 0.11111111111111 0.06876855179498 127.600 > 28 31 Te 0.22222222222222 0.44444444444444 0.06876855179498 127.600 > 28 32 Te 0.55555555555556 0.44444444444444 0.06876855179498 127.600 > 28 33 Te 0.88888888888889 0.44444444444444 0.06876855179498 127.600 > 28 34 Te 0.22222222222222 0.77777777777778 0.06876855179498 127.600 > 28 35 Te 0.55555555555556 0.77777777777778 0.06876855179498 127.600 > 28 36 Te 0.88888888888889 0.77777777777778 0.06876855179498 127.600 > 28 37 Te 0.00000000000000 0.00000000000000 0.26456478153836 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.26456478153836 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.26456478153836 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.26456478153836 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.26456478153836 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.26456478153836 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.26456478153836 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.26456478153836 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.26456478153836 127.600 > 37 46 Te 0.11111111111111 0.22222222222222 0.40210188512831 127.600 > 28 47 Te 0.44444444444444 0.22222222222222 0.40210188512831 127.600 > 28 48 Te 0.77777777777778 0.22222222222222 0.40210188512831 127.600 > 28 49 Te 0.11111111111111 0.55555555555556 0.40210188512831 127.600 > 28 50 Te 0.44444444444444 0.55555555555556 0.40210188512831 127.600 > 28 51 Te 0.77777777777778 0.55555555555556 0.40210188512831 127.600 > 28 52 Te 0.11111111111111 0.88888888888889 0.40210188512831 127.600 > 28 53 Te 0.44444444444444 0.88888888888889 0.40210188512831 127.600 > 28 54 Te 0.77777777777778 0.88888888888889 0.40210188512831 127.600 > 28 55 Te 0.22222222222222 0.11111111111111 0.59789811487169 127.600 > 37 56 Te 0.55555555555556 0.11111111111111 0.59789811487169 127.600 > 37 57 Te 0.88888888888889 0.11111111111111 0.59789811487169 127.600 > 37 58 Te 0.22222222222222 0.44444444444444 0.59789811487169 127.600 > 37 59 Te 0.55555555555556 0.44444444444444 0.59789811487169 127.600 > 37 60 Te 0.88888888888889 0.44444444444444 0.59789811487169 127.600 > 37 61 Te 0.22222222222222 0.77777777777778 0.59789811487169 127.600 > 37 62 Te 0.55555555555556 0.77777777777778 0.59789811487169 127.600 > 37 63 Te 0.88888888888889 0.77777777777778 0.59789811487169 127.600 > 37 64 Te 0.00000000000000 0.00000000000000 0.73543521846164 127.600 > 28 65 Te 0.33333333333333 0.00000000000000 0.73543521846164 127.600 > 28 66 Te 0.66666666666667 0.00000000000000 0.73543521846164 127.600 > 28 67 Te 0.00000000000000 0.33333333333333 0.73543521846164 127.600 > 28 68 Te 0.33333333333333 0.33333333333333 0.73543521846164 127.600 > 28 69 Te 0.66666666666667 0.33333333333333 0.73543521846164 127.600 > 28 70 Te 0.00000000000000 0.66666666666667 0.73543521846164 127.600 > 28 71 Te 0.33333333333333 0.66666666666667 0.73543521846164 127.600 > 28 72 Te 0.66666666666667 0.66666666666667 0.73543521846164 127.600 > 28 73 Te 0.11111111111111 0.22222222222222 0.93123144820502 127.600 > 37 74 Te 0.44444444444444 0.22222222222222 0.93123144820502 127.600 > 37 75 Te 0.77777777777778 0.22222222222222 0.93123144820502 127.600 > 37 76 Te 0.11111111111111 0.55555555555556 0.93123144820502 127.600 > 37 77 Te 0.44444444444444 0.55555555555556 0.93123144820502 127.600 > 37 78 Te 0.77777777777778 0.55555555555556 0.93123144820502 127.600 > 37 79 Te 0.11111111111111 0.88888888888889 0.93123144820502 127.600 > 37 80 Te 0.44444444444444 0.88888888888889 0.93123144820502 127.600 > 37 81 Te 0.77777777777778 0.88888888888889 0.93123144820502 127.600 > 37 82 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 82 83 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 82 84 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 82 85 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 82 86 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 82 87 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 82 88 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 82 89 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 82 90 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 82 91 Nd 0.22222222222222 0.11111111111111 0.33333333333333 144.242 > 82 92 Nd 0.55555555555556 0.11111111111111 0.33333333333333 144.242 > 82 93 Nd 0.88888888888889 0.11111111111111 0.33333333333333 144.242 > 82 94 Nd 0.22222222222222 0.44444444444444 0.33333333333333 144.242 > 82 95 Nd 0.55555555555556 0.44444444444444 0.33333333333333 144.242 > 82 96 Nd 0.88888888888889 0.44444444444444 0.33333333333333 144.242 > 82 97 Nd 0.22222222222222 0.77777777777778 0.33333333333333 144.242 > 82 98 Nd 0.55555555555556 0.77777777777778 0.33333333333333 144.242 > 82 99 Nd 0.88888888888889 0.77777777777778 0.33333333333333 144.242 > 82 100 Nd 0.11111111111111 0.22222222222222 0.66666666666667 144.242 > 82 101 Nd 0.44444444444444 0.22222222222222 0.66666666666667 144.242 > 82 102 Nd 0.77777777777778 0.22222222222222 0.66666666666667 144.242 > 82 103 Nd 0.11111111111111 0.55555555555556 0.66666666666667 144.242 > 82 104 Nd 0.44444444444444 0.55555555555556 0.66666666666667 144.242 > 82 105 Nd 0.77777777777778 0.55555555555556 0.66666666666667 144.242 > 82 106 Nd 0.11111111111111 0.88888888888889 0.66666666666667 144.242 > 82 107 Nd 0.44444444444444 0.88888888888889 0.66666666666667 144.242 > 82 108 Nd 0.77777777777778 0.88888888888889 0.66666666666667 144.242 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9282900 -0.0000000 0.0000000 -0.0000000 8.9282900 0.0000000 0.0000000 0.0000000 5.2866348 -------------------------- Born effective charges -------------------------- 1 Rb 1.1322172 0.0000000 0.0000000 -0.0000000 1.1322172 0.0000000 0.0000000 0.0000000 1.9668762 2 Te -3.2056985 -0.0000000 0.0000000 0.0000000 -3.2056985 0.0000000 0.0000000 0.0000000 -1.8423487 3 Te -3.2056985 -0.0000000 0.0000000 0.0000000 -3.2056985 0.0000000 0.0000000 0.0000000 -1.8423487 4 Nd 5.2791799 0.0000000 0.0000000 -0.0000000 5.2791799 0.0000000 0.0000000 0.0000000 1.7178213 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 0.78, Number of G-points: 313, Lambda: 0.22 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: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 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 1.925 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 4.285 ( 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: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 12.976 7.492 -6.394) 16.290 0.318 ( 15.241 8.800 -7.398) 19.091 0.644 ( 26.510 15.306 12.076) 32.907 1.923 ( -0.519 -0.300 2.200) 2.280 1.930 ( 0.753 0.435 -4.480) 4.563 2.660 ( -3.482 -2.011 0.908) 4.122 2.730 ( -0.534 -0.308 -1.475) 1.598 2.854 ( 5.670 3.273 1.168) 6.650 3.034 ( 0.255 0.147 0.885) 0.933 3.340 ( -1.111 -0.641 0.907) 1.571 4.219 ( -4.296 -2.480 -3.491) 6.065 4.571 ( -2.019 -1.166 -3.710) 4.382 ======================= Grid point 2 (3/231) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 14.282 8.246 -6.453) 17.709 0.635 ( 14.926 8.618 -7.944) 18.978 1.245 ( 23.786 13.733 8.409) 28.724 1.914 ( -1.178 -0.680 4.314) 4.523 1.923 ( 0.328 0.189 -6.959) 6.969 2.591 ( -3.386 -1.955 4.634) 6.063 2.716 ( 0.018 0.010 -2.660) 2.660 2.990 ( 5.588 3.226 1.071) 6.541 3.045 ( 0.371 0.214 1.377) 1.442 3.315 ( -1.184 -0.684 0.597) 1.492 4.052 ( -10.366 -5.985 2.616) 12.253 4.501 ( -2.495 -1.440 -7.700) 8.222 ======================= Grid point 3 (4/231) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 14.955 8.634 -6.798) 18.559 0.928 ( 13.234 7.641 -9.106) 17.788 1.672 ( 9.873 5.700 -6.778) 13.263 1.896 ( -1.874 -1.082 6.190) 6.557 1.989 ( 10.269 5.929 5.602) 13.115 2.532 ( -4.087 -2.360 9.528) 10.632 2.722 ( 1.455 0.840 -3.363) 3.759 3.058 ( 0.398 0.229 1.474) 1.544 3.088 ( 2.440 1.409 0.405) 2.846 3.292 ( -0.743 -0.429 -1.427) 1.665 3.791 ( -12.803 -7.392 2.072) 14.928 4.417 ( -2.845 -1.643 -7.429) 8.123 ======================= Grid point 4 (5/231) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 9.595 5.540 -9.976) 14.909 1.165 ( 14.015 8.092 -7.479) 17.828 1.748 ( 3.840 2.217 -7.444) 8.665 1.868 ( -2.529 -1.460 7.692) 8.228 2.320 ( 10.680 6.166 7.437) 14.401 2.468 ( -2.824 -1.630 12.840) 13.247 2.761 ( 2.817 1.626 -3.421) 4.720 3.064 ( -5.267 -3.041 -0.694) 6.122 3.069 ( 0.180 0.104 1.364) 1.380 3.288 ( 1.657 0.957 -3.318) 3.830 3.537 ( -9.121 -5.266 0.142) 10.533 4.332 ( -2.860 -1.651 -5.650) 6.544 ======================= Grid point 5 (6/231) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 6.338 3.659 -7.005) 10.131 1.428 ( 11.365 6.562 -8.260) 15.507 1.827 ( -3.421 -1.975 8.663) 9.521 1.869 ( 8.176 4.720 -2.563) 9.782 2.310 ( -6.834 -3.946 11.093) 13.614 2.548 ( -2.074 -1.198 -0.073) 2.396 2.821 ( 3.169 1.829 -2.763) 4.585 2.942 ( -1.317 -0.760 1.391) 2.061 3.072 ( -0.348 -0.201 1.168) 1.235 3.324 ( -0.153 -0.089 -1.165) 1.178 3.409 ( -0.758 -0.438 -1.983) 2.168 4.257 ( -2.560 -1.478 -3.525) 4.601 ======================= Grid point 6 (7/231) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 3.191 1.842 -2.193) 4.288 1.614 ( 7.063 4.078 -7.580) 11.134 1.764 ( -4.224 -2.439 7.761) 9.166 2.079 ( 10.551 6.092 -1.173) 12.240 2.202 ( -4.339 -2.505 9.646) 10.870 2.348 ( -10.927 -6.309 -6.547) 14.215 2.872 ( 1.597 0.922 -1.188) 2.194 2.996 ( 2.401 1.386 1.821) 3.317 3.064 ( -0.438 -0.253 0.587) 0.775 3.271 ( -1.956 -1.129 -0.840) 2.410 3.454 ( 2.161 1.248 -0.474) 2.540 4.204 ( -1.246 -0.720 -1.267) 1.917 ======================= Grid point 14 (8/231) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -0.000 14.446 13.320) 19.650 0.390 ( -0.000 18.971 4.309) 19.455 0.591 ( -0.000 28.862 3.747) 29.104 1.889 ( 0.000 -1.972 -5.131) 5.497 1.955 ( -0.000 2.387 0.821) 2.525 2.648 ( 0.000 -5.452 -1.656) 5.698 2.749 ( -0.000 0.097 2.606) 2.608 2.838 ( 0.000 6.229 -2.263) 6.627 3.025 ( 0.000 -0.049 -0.999) 1.000 3.344 ( -0.000 -1.247 1.701) 2.109 4.172 ( 0.000 -2.256 -12.180) 12.387 4.598 ( -0.000 -1.827 1.307) 2.247 ======================= Grid point 15 (9/231) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -0.591 14.181 9.041) 16.829 0.671 ( 4.634 21.289 -4.652) 22.279 1.072 ( 18.518 20.936 8.187) 29.125 1.863 ( 1.600 -2.355 -6.485) 7.083 1.966 ( -1.700 2.099 1.145) 2.934 2.581 ( -0.193 -5.730 -1.287) 5.876 2.748 ( -1.688 1.585 1.307) 2.659 2.912 ( 3.186 2.099 -0.376) 3.834 3.056 ( 2.467 2.237 -0.389) 3.353 3.329 ( -0.907 -1.163 1.723) 2.268 4.097 ( -1.852 -8.112 -2.128) 8.588 4.525 ( -5.060 -1.289 -3.824) 6.473 ======================= Grid point 16 (10/231) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 9.009 10.610 2.126) 14.080 0.934 ( 5.121 19.069 -6.902) 20.916 1.546 ( 12.969 12.739 -2.155) 18.306 1.895 ( 6.852 2.228 1.258) 7.314 1.951 ( -2.131 0.986 3.206) 3.974 2.532 ( 1.100 -5.955 1.550) 6.251 2.740 ( -1.883 2.511 0.822) 3.244 2.959 ( 3.178 -3.737 0.805) 4.971 3.135 ( 1.997 5.405 -0.480) 5.782 3.306 ( -1.306 -0.391 0.548) 1.469 3.925 ( -8.832 -8.251 1.888) 12.233 4.409 ( -3.658 -3.111 -7.043) 8.524 ======================= Grid point 17 (11/231) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 11.673 7.485 -2.577) 14.104 1.161 ( 5.180 14.419 -7.899) 17.238 1.698 ( 3.348 4.853 -9.330) 11.037 1.924 ( -2.588 -0.276 5.785) 6.344 2.202 ( 14.231 9.241 8.345) 18.909 2.509 ( 0.769 -4.414 5.935) 7.436 2.742 ( -0.508 2.011 -0.182) 2.082 2.952 ( 1.779 -6.998 0.718) 7.256 3.205 ( -0.706 6.162 -0.823) 6.256 3.278 ( -1.313 0.177 -2.046) 2.438 3.679 ( -12.216 -5.053 1.410) 13.295 4.307 ( -1.249 -5.091 -6.407) 8.278 ======================= Grid point 18 (12/231) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 9.806 4.091 -5.897) 12.152 1.353 ( 6.367 10.323 -5.746) 13.421 1.809 ( 5.224 7.490 -3.437) 9.757 1.891 ( -2.805 -0.801 6.452) 7.081 2.401 ( -0.918 -0.878 5.136) 5.291 2.548 ( 2.267 1.433 6.392) 6.932 2.769 ( 2.603 0.965 -2.534) 3.759 2.894 ( 0.774 -6.291 1.284) 6.467 3.187 ( -5.719 4.736 -0.441) 7.438 3.308 ( 2.830 3.430 -2.487) 5.095 3.463 ( -8.623 -2.412 -0.216) 8.957 4.230 ( 0.082 -5.458 -4.250) 6.918 ======================= Grid point 19 (13/231) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 7.315 1.934 -5.128) 9.141 1.536 ( 6.049 7.506 -4.189) 10.511 1.837 ( -3.339 -2.283 7.848) 8.829 2.002 ( 7.278 9.525 -1.789) 12.120 2.322 ( -7.205 -0.862 4.255) 8.412 2.454 ( -9.403 -4.954 -0.948) 10.671 2.824 ( 3.990 0.223 -2.833) 4.899 2.931 ( 3.819 -0.873 2.994) 4.930 3.157 ( -3.565 5.665 0.821) 6.744 3.314 ( -5.185 -0.005 -0.664) 5.227 3.409 ( 3.721 1.192 -1.357) 4.136 4.178 ( 0.745 -4.580 -2.038) 5.068 ======================= Grid point 20 (14/231) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 2.446 -1.329 -2.142) 3.512 1.641 ( 1.555 1.167 -1.939) 2.745 1.780 ( -3.868 0.533 3.248) 5.079 2.185 ( -5.604 0.024 -11.767) 13.033 2.207 ( 2.667 4.568 -0.059) 5.290 2.303 ( -2.394 3.938 12.364) 13.195 2.869 ( 1.448 -0.568 -0.899) 1.797 2.953 ( 1.065 -3.724 -0.019) 3.874 3.164 ( -4.641 6.958 0.068) 8.364 3.262 ( 0.315 0.434 0.473) 0.715 3.454 ( 0.699 -0.836 -0.535) 1.214 4.162 ( 2.422 -3.163 0.284) 3.994 ======================= Grid point 21 (15/231) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -3.070 -4.885 3.446) 6.720 1.572 ( -7.458 -4.045 3.716) 9.262 1.771 ( 1.723 1.967 -6.146) 6.679 2.017 ( -10.133 -0.187 0.769) 10.164 2.256 ( 1.413 7.677 -7.955) 11.145 2.490 ( 7.625 3.933 5.524) 10.205 2.848 ( -1.699 -2.650 2.229) 3.857 2.901 ( -1.561 -4.493 -3.475) 5.891 3.152 ( -3.028 6.468 -0.361) 7.150 3.322 ( 2.379 4.048 0.988) 4.798 3.418 ( -1.860 -2.473 0.517) 3.138 4.198 ( 4.471 -2.620 2.385) 5.704 ======================= Grid point 22 (16/231) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -7.876 -8.503 7.917) 14.036 1.403 ( -9.663 -1.490 4.958) 10.963 1.805 ( 1.806 0.735 -5.354) 5.698 1.872 ( -7.522 2.307 3.403) 8.572 2.337 ( 2.394 4.502 -8.622) 10.017 2.489 ( -8.607 -3.733 -6.075) 11.177 2.795 ( -2.339 -2.412 2.743) 4.337 2.886 ( 6.560 -4.028 -0.382) 7.707 3.190 ( -1.490 8.043 0.251) 8.183 3.328 ( -3.263 -0.479 1.851) 3.781 3.466 ( 5.974 5.208 0.280) 7.930 4.269 ( 5.657 -2.664 4.003) 7.425 ======================= Grid point 23 (17/231) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -12.610 -10.086 6.218) 17.303 1.232 ( -14.123 1.530 7.149) 15.903 1.787 ( -4.048 0.096 9.823) 10.625 1.866 ( 1.591 2.926 -6.666) 7.451 2.127 ( -16.833 -7.458 -7.862) 20.019 2.438 ( 4.320 1.622 -9.264) 10.350 2.754 ( -1.524 -0.696 2.298) 2.844 2.945 ( 4.847 -4.984 -0.764) 6.994 3.207 ( -4.839 4.537 -0.384) 6.645 3.298 ( -0.379 -0.037 2.238) 2.270 3.667 ( 9.958 7.747 -1.133) 12.667 4.359 ( 6.096 -1.907 4.916) 8.060 ======================= Grid point 24 (18/231) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -13.867 -7.981 3.854) 16.457 0.995 ( -18.571 2.765 5.987) 19.707 1.542 ( -24.509 -5.811 -2.244) 25.288 1.888 ( 0.674 0.790 -3.777) 3.917 1.936 ( 0.695 -0.474 2.629) 2.760 2.504 ( 5.163 0.090 -4.318) 6.731 2.742 ( -0.840 0.808 1.332) 1.769 2.951 ( 1.525 -3.980 -0.917) 4.360 3.137 ( -6.165 1.697 -0.321) 6.402 3.305 ( 0.408 0.234 0.332) 0.576 3.910 ( 11.294 4.612 -1.525) 12.294 4.460 ( 5.387 -0.478 3.978) 6.714 ======================= Grid point 25 (19/231) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -13.281 -0.000 0.000) 13.281 0.697 ( -20.201 -0.000 0.000) 20.201 1.030 ( -29.502 -0.000 0.000) 29.502 1.902 ( 1.060 0.000 -0.000) 1.060 1.952 ( -0.190 -0.000 0.000) 0.190 2.587 ( 5.155 0.000 -0.000) 5.155 2.741 ( -0.304 -0.000 0.000) 0.304 2.914 ( -3.299 -0.000 0.000) 3.299 3.058 ( -3.341 -0.000 0.000) 3.341 3.320 ( 1.199 0.000 -0.000) 1.199 4.107 ( 9.570 0.000 -0.000) 9.570 4.543 ( 3.560 0.000 -0.000) 3.560 ======================= Grid point 28 (20/231) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.000 15.470 11.395) 19.214 0.787 ( -0.000 18.905 4.752) 19.493 1.159 ( -0.000 27.450 2.455) 27.560 1.797 ( 0.000 -3.060 -7.832) 8.408 2.003 ( 0.000 1.669 -0.293) 1.695 2.509 ( 0.000 -7.432 -2.206) 7.752 2.772 ( -0.000 0.353 2.943) 2.964 2.952 ( 0.000 6.656 -2.784) 7.215 3.020 ( 0.000 0.309 -1.123) 1.165 3.330 ( -0.000 -1.126 1.614) 1.968 4.001 ( 0.000 -10.401 -2.578) 10.716 4.558 ( 0.000 -2.183 -1.496) 2.646 ======================= Grid point 29 (21/231) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -5.583 17.145 11.338) 21.299 1.035 ( 3.151 17.442 -1.920) 17.828 1.511 ( 8.157 20.001 -1.778) 21.674 1.793 ( 6.233 0.375 -2.553) 6.746 1.998 ( -1.315 0.412 -0.227) 1.397 2.437 ( 1.212 -8.139 -0.538) 8.247 2.787 ( -0.071 0.870 2.460) 2.610 2.933 ( -2.763 0.893 -1.069) 3.094 3.114 ( 5.285 3.903 -1.449) 6.728 3.321 ( -0.514 -0.368 0.957) 1.147 3.890 ( -0.019 -11.985 -0.530) 11.996 4.468 ( -6.500 -2.452 -3.027) 7.578 ======================= Grid point 30 (22/231) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.658 15.628 7.813) 17.484 1.207 ( 2.295 11.800 -6.267) 13.557 1.679 ( 2.873 8.324 -9.598) 13.026 1.970 ( -0.891 -0.502 1.727) 2.007 2.084 ( 13.394 10.560 6.907) 18.401 2.405 ( 4.385 -6.466 0.417) 7.824 2.794 ( -1.378 1.269 2.703) 3.289 2.892 ( -1.082 -2.904 0.342) 3.118 3.220 ( 3.100 4.089 -2.073) 5.535 3.310 ( -1.354 0.566 -0.048) 1.469 3.760 ( -3.095 -9.348 0.641) 9.868 4.304 ( -7.038 -3.941 -4.531) 9.252 ======================= Grid point 31 (23/231) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 1.793 10.558 2.110) 10.915 1.340 ( 4.654 8.770 -3.774) 10.622 1.805 ( 3.904 9.212 -3.602) 10.634 1.943 ( -2.007 -0.321 3.488) 4.037 2.330 ( 7.781 -0.702 -2.619) 8.240 2.506 ( 7.094 2.839 4.073) 8.659 2.782 ( -1.992 0.718 2.633) 3.379 2.842 ( -0.544 -3.401 1.908) 3.937 3.274 ( -2.087 0.332 -1.415) 2.543 3.297 ( 1.484 4.054 -2.127) 4.813 3.610 ( -7.774 -2.711 0.794) 8.271 4.158 ( -2.123 -6.400 -4.164) 7.925 ======================= Grid point 32 (24/231) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 3.265 6.587 -0.675) 7.383 1.512 ( 5.589 8.505 -0.017) 10.177 1.872 ( -1.144 -3.124 7.363) 8.080 2.002 ( 3.765 10.827 -3.738) 12.057 2.386 ( 0.095 -0.893 -3.672) 3.780 2.529 ( -2.963 -3.381 -2.099) 4.962 2.774 ( -0.321 0.761 1.577) 1.780 2.877 ( 3.781 0.570 3.884) 5.450 3.232 ( -1.883 0.977 -0.382) 2.155 3.360 ( 2.453 0.882 -1.391) 2.955 3.470 ( -8.962 4.359 0.130) 9.967 4.085 ( 2.023 -6.962 -2.388) 7.633 ======================= Grid point 33 (25/231) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 2.293 3.248 -1.918) 4.415 1.645 ( 1.152 3.744 1.776) 4.301 1.844 ( -1.727 -0.143 3.658) 4.048 2.153 ( 4.108 1.450 0.796) 4.428 2.277 ( -5.708 5.383 -11.036) 13.541 2.476 ( -4.938 3.148 6.438) 8.703 2.804 ( 3.637 -0.662 -1.613) 4.033 2.912 ( 0.396 -3.024 1.680) 3.482 3.248 ( 1.413 2.468 0.831) 2.963 3.320 ( -5.167 -0.003 -0.177) 5.170 3.452 ( -1.265 5.007 -0.727) 5.215 4.066 ( 3.542 -5.899 -0.505) 6.899 ======================= Grid point 34 (26/231) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -1.327 -1.258 -1.196) 2.185 1.635 ( -3.557 -1.309 1.876) 4.229 1.790 ( -4.018 -0.670 -1.987) 4.533 2.128 ( -2.189 1.179 -3.357) 4.178 2.349 ( -0.974 9.509 -5.599) 11.078 2.475 ( -0.434 5.888 10.063) 11.667 2.839 ( 0.815 -2.745 1.069) 3.057 2.869 ( -0.263 -4.039 -2.398) 4.705 3.243 ( -2.938 0.771 0.234) 3.046 3.324 ( 2.941 3.215 0.365) 4.373 3.453 ( -3.373 3.806 -0.670) 5.129 4.083 ( 4.844 -5.476 1.189) 7.407 ======================= Grid point 35 (27/231) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -4.283 -3.695 2.845) 6.332 1.515 ( -7.238 -2.709 0.694) 7.759 1.759 ( 1.442 0.408 -3.882) 4.161 2.063 ( -8.035 2.760 1.818) 8.688 2.368 ( -2.316 7.120 -5.484) 9.280 2.566 ( -1.851 1.583 3.111) 3.951 2.786 ( 0.127 -4.298 -0.734) 4.362 2.812 ( -1.932 -2.886 -0.232) 3.480 3.247 ( 0.832 2.615 1.098) 2.955 3.375 ( -0.059 -1.925 0.108) 1.929 3.464 ( 0.056 9.469 -0.447) 9.480 4.131 ( 6.593 -5.386 2.244) 8.804 ======================= Grid point 36 (28/231) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -11.291 -3.801 3.320) 12.367 1.402 ( -5.095 -0.584 1.537) 5.353 1.797 ( 3.072 0.544 -1.992) 3.701 1.953 ( -7.778 2.549 2.833) 8.661 2.349 ( -13.887 -1.556 0.134) 13.975 2.399 ( -3.134 0.843 -7.659) 8.319 2.770 ( -0.947 -1.142 1.326) 1.990 2.822 ( 5.377 -1.936 -0.061) 5.715 3.290 ( 0.287 2.194 0.234) 2.225 3.327 ( -3.423 -0.539 1.028) 3.614 3.597 ( 5.891 5.955 -0.721) 8.407 4.220 ( 8.157 -3.175 2.154) 9.014 ======================= Grid point 37 (29/231) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -14.719 -0.000 0.000) 14.719 1.274 ( -11.660 -0.000 0.000) 11.660 1.833 ( -2.774 -0.000 0.000) 2.774 1.890 ( -1.960 -0.000 0.000) 1.960 1.998 ( -17.728 -0.000 0.000) 17.728 2.423 ( 3.338 0.000 -0.000) 3.338 2.758 ( -0.501 -0.000 0.000) 0.501 2.888 ( 3.598 0.000 -0.000) 3.598 3.246 ( -5.604 -0.000 0.000) 5.604 3.305 ( -0.065 -0.000 0.000) 0.065 3.756 ( 9.409 0.000 -0.000) 9.409 4.347 ( 7.855 0.000 -0.000) 7.855 ======================= Grid point 42 (30/231) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.000 15.239 7.125) 16.823 1.164 ( -0.000 16.439 3.766) 16.865 1.671 ( 0.000 23.747 -1.271) 23.781 1.695 ( 0.000 -2.266 -6.231) 6.630 1.998 ( 0.000 -0.533 -2.924) 2.972 2.346 ( -0.000 -9.253 3.411) 9.862 2.794 ( -0.000 0.619 0.853) 1.055 3.028 ( 0.000 0.997 -0.084) 1.001 3.044 ( 0.000 3.963 -2.244) 4.555 3.324 ( -0.000 -0.034 0.187) 0.190 3.759 ( 0.000 -12.888 -0.211) 12.890 4.494 ( 0.000 -3.222 -2.180) 3.890 ======================= Grid point 43 (31/231) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -4.040 16.647 9.282) 19.483 1.274 ( -1.975 7.815 -5.000) 9.486 1.694 ( 2.575 6.656 -5.215) 8.839 1.909 ( 5.609 1.862 -7.411) 9.478 2.053 ( 4.659 10.381 4.568) 12.261 2.289 ( 2.431 -6.266 5.722) 8.827 2.804 ( 0.316 0.109 -0.099) 0.349 2.945 ( -5.243 0.442 0.922) 5.341 3.172 ( 6.165 2.674 -1.459) 6.876 3.325 ( -0.095 0.545 -0.578) 0.800 3.649 ( 1.333 -11.922 -0.112) 11.997 4.393 ( -6.802 -3.401 -2.638) 8.049 ======================= Grid point 44 (32/231) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -2.981 5.605 -0.531) 6.371 1.376 ( 0.752 13.617 4.233) 14.279 1.824 ( 3.240 7.361 -0.512) 8.059 1.941 ( 3.321 -1.415 -3.735) 5.195 2.164 ( 5.117 -2.921 -4.579) 7.462 2.443 ( 7.774 8.415 5.583) 12.744 2.795 ( -0.554 -1.452 0.379) 1.599 2.882 ( -3.177 0.394 3.040) 4.415 3.272 ( 2.816 2.353 -1.353) 3.911 3.321 ( -1.111 0.870 -1.466) 2.035 3.582 ( 3.143 -8.685 -0.016) 9.237 4.208 ( -9.353 -3.408 -2.863) 10.358 ======================= Grid point 45 (33/231) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.943 6.266 2.600) 6.849 1.537 ( 1.956 11.753 4.558) 12.757 1.865 ( 0.027 -3.931 6.162) 7.309 2.032 ( 3.990 7.435 -4.242) 9.444 2.248 ( 9.819 -1.113 -8.669) 13.145 2.537 ( -2.983 -0.327 -4.843) 5.697 2.819 ( 2.118 2.050 5.144) 5.928 2.860 ( -1.397 0.820 3.453) 3.814 3.267 ( -2.408 -0.355 -0.341) 2.458 3.335 ( 1.359 1.032 -1.311) 2.152 3.581 ( 1.250 -0.859 0.051) 1.518 4.030 ( -5.471 -4.293 -2.281) 7.318 ======================= Grid point 46 (34/231) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.452 6.238 3.263) 7.054 1.681 ( 1.115 6.962 3.977) 8.095 1.852 ( 1.091 -1.697 4.644) 5.063 2.119 ( 1.072 0.203 -1.429) 1.798 2.383 ( 1.859 6.859 -9.456) 11.828 2.446 ( 3.394 -1.907 -5.897) 7.067 2.824 ( -3.711 2.054 4.061) 5.872 2.881 ( 0.772 -2.727 2.524) 3.795 3.248 ( 0.212 0.791 0.668) 1.057 3.338 ( -0.607 -2.071 0.052) 2.159 3.588 ( -3.553 6.638 -0.444) 7.542 3.947 ( 1.828 -5.981 -0.955) 6.326 ======================= Grid point 47 (35/231) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -3.615 2.618 0.895) 4.553 1.700 ( -3.387 1.355 2.973) 4.706 1.848 ( -4.130 -1.654 -1.631) 4.738 2.109 ( 2.887 -0.903 -0.110) 3.027 2.429 ( -0.570 10.747 -6.189) 12.415 2.570 ( 5.047 3.229 1.117) 6.095 2.790 ( -1.545 -0.899 2.305) 2.917 2.838 ( -1.276 -4.756 0.624) 4.964 3.276 ( -0.256 0.161 0.421) 0.518 3.290 ( 0.254 -2.037 0.014) 2.053 3.592 ( -4.684 8.523 -0.546) 9.741 3.945 ( 4.703 -6.538 0.324) 8.061 ======================= Grid point 48 (36/231) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -4.642 -0.453 -0.194) 4.668 1.626 ( -7.349 -0.469 1.029) 7.435 1.751 ( -1.766 -1.143 -1.757) 2.742 2.154 ( -0.185 1.358 -0.226) 1.389 2.479 ( -2.994 5.870 -4.172) 7.799 2.638 ( -1.973 5.164 7.735) 9.507 2.763 ( -2.179 -4.401 -2.779) 5.642 2.787 ( 2.112 -3.013 -0.290) 3.691 3.247 ( 0.159 -0.219 0.455) 0.530 3.326 ( 2.767 -0.649 -0.361) 2.865 3.590 ( -4.145 6.743 -0.374) 7.924 3.976 ( 5.872 -5.021 0.835) 7.771 ======================= Grid point 49 (37/231) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -5.068 -0.000 0.000) 5.068 1.489 ( -7.166 -0.000 0.000) 7.166 1.751 ( 1.815 0.000 -0.000) 1.815 2.101 ( -6.685 -0.000 0.000) 6.685 2.429 ( -3.868 -0.000 0.000) 3.868 2.596 ( -11.220 -0.000 0.000) 11.220 2.729 ( 4.194 0.000 -0.000) 4.194 2.779 ( -0.695 -0.000 0.000) 0.695 3.276 ( 2.112 0.000 -0.000) 2.112 3.353 ( 0.524 0.000 -0.000) 0.524 3.582 ( -0.388 -0.000 0.000) 0.388 4.066 ( 7.729 0.000 -0.000) 7.729 ======================= Grid point 56 (38/231) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 7.470 -4.491) 8.716 1.411 ( 0.000 6.198 -3.165) 6.960 1.696 ( -0.000 5.189 4.620) 6.947 1.860 ( 0.000 1.232 -7.076) 7.182 2.121 ( -0.000 4.576 0.944) 4.672 2.265 ( -0.000 5.870 9.948) 11.551 2.802 ( 0.000 0.515 -1.883) 1.952 3.056 ( -0.000 1.458 1.099) 1.825 3.063 ( 0.000 -1.654 -0.413) 1.705 3.328 ( 0.000 0.687 -1.324) 1.492 3.533 ( 0.000 -9.408 -0.318) 9.413 4.409 ( 0.000 -3.988 -2.432) 4.671 ======================= Grid point 57 (39/231) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -3.073 -0.143 -7.145) 7.779 1.517 ( 5.427 7.670 -0.635) 9.417 1.794 ( 2.424 3.957 1.453) 4.863 1.857 ( 0.422 -1.632 1.271) 2.111 2.125 ( 0.017 1.662 -0.881) 1.881 2.458 ( 4.621 13.238 5.883) 15.206 2.795 ( -0.515 -0.242 -1.762) 1.852 2.948 ( -4.421 -1.702 2.112) 5.187 3.194 ( 7.971 0.004 0.015) 7.971 3.332 ( 0.065 0.796 -1.638) 1.822 3.454 ( 0.510 -7.162 -0.794) 7.224 4.309 ( -6.183 -3.564 -2.376) 7.522 ======================= Grid point 58 (40/231) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 3.864 1.762 -0.507) 4.277 1.690 ( 2.047 10.861 6.016) 12.584 1.836 ( 1.040 -4.298 1.980) 4.845 1.874 ( 7.650 -2.596 -3.622) 8.853 2.176 ( 1.087 6.724 -4.122) 7.961 2.589 ( -2.256 4.594 -3.779) 6.363 2.806 ( 2.204 1.539 4.806) 5.507 2.897 ( -1.128 -0.930 1.596) 2.164 3.290 ( 1.229 -0.415 1.041) 1.663 3.326 ( -0.263 1.053 -2.475) 2.703 3.447 ( 7.163 -4.615 -0.249) 8.524 4.140 ( -9.155 -2.128 -1.900) 9.589 ======================= Grid point 59 (41/231) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 4.985 4.079 3.827) 7.492 1.801 ( -1.259 8.443 6.885) 10.967 1.819 ( -0.891 -1.191 4.535) 4.773 2.026 ( 12.748 -2.635 -5.033) 13.956 2.221 ( 2.456 -0.783 -6.904) 7.369 2.531 ( -4.903 5.823 -7.340) 10.574 2.844 ( 0.296 -3.820 3.311) 5.064 2.901 ( -0.336 2.143 2.555) 3.351 3.270 ( -1.483 0.661 0.709) 1.772 3.329 ( -0.270 -1.021 -0.079) 1.059 3.568 ( 8.591 -0.400 -0.329) 8.606 3.970 ( -8.154 -1.063 -1.079) 8.294 ======================= Grid point 60 (42/231) ======================= q-point: ( 0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -1.854 2.397 2.563) 3.969 1.801 ( -4.097 3.318 3.829) 6.516 1.869 ( 0.000 0.133 -0.449) 0.469 2.060 ( -0.401 -2.433 -0.135) 2.469 2.353 ( 16.559 -1.683 -4.450) 17.229 2.531 ( -2.153 7.984 -4.931) 9.628 2.800 ( -0.652 -4.964 2.522) 5.606 2.892 ( -4.021 1.531 1.603) 4.591 3.268 ( -0.113 0.832 0.564) 1.012 3.295 ( -1.533 -1.941 0.065) 2.474 3.700 ( 4.224 4.558 -0.324) 6.223 3.845 ( -3.508 -3.897 -0.141) 5.246 ======================= Grid point 61 (43/231) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -6.214 -0.000 0.000) 6.214 1.753 ( -6.729 -0.000 0.000) 6.729 1.782 ( -3.701 -0.000 0.000) 3.701 2.114 ( 4.810 0.000 -0.000) 4.810 2.538 ( -1.480 -0.000 0.000) 1.480 2.603 ( 12.765 0.000 -0.000) 12.765 2.764 ( -0.881 -0.000 0.000) 0.881 2.803 ( -7.220 -0.000 0.000) 7.220 3.255 ( -1.326 -0.000 0.000) 1.326 3.286 ( 1.429 0.000 -0.000) 1.429 3.711 ( -5.846 -0.000 0.000) 5.846 3.848 ( 6.349 0.000 -0.000) 6.349 ======================= Grid point 70 (44/231) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 -6.470 -9.999) 11.909 1.352 ( 0.000 0.614 -7.422) 7.447 1.827 ( -0.000 -5.413 3.946) 6.699 1.908 ( -0.000 9.419 8.057) 12.395 2.160 ( 0.000 6.435 -0.727) 6.476 2.576 ( -0.000 13.646 5.507) 14.716 2.790 ( 0.000 -0.122 -3.246) 3.248 2.976 ( -0.000 -6.907 1.748) 7.124 3.092 ( -0.000 1.263 1.292) 1.807 3.333 ( 0.000 0.577 -1.329) 1.449 3.404 ( 0.000 -3.482 -1.882) 3.958 4.318 ( 0.000 -3.714 -2.150) 4.292 ======================= Grid point 71 (45/231) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 1.746 -2.064 -3.252) 4.229 1.479 ( 13.492 -3.126 -7.646) 15.820 1.784 ( 0.380 -5.240 3.100) 6.100 1.981 ( -3.671 8.206 6.913) 11.340 2.230 ( -0.239 6.964 -1.795) 7.195 2.679 ( -2.967 6.169 -1.653) 7.042 2.802 ( 2.161 1.914 3.049) 4.199 2.892 ( -1.265 -4.578 0.946) 4.843 3.186 ( 7.842 -0.632 0.988) 7.930 3.334 ( 0.011 0.301 -1.465) 1.496 3.367 ( -0.421 -1.692 -1.262) 2.153 4.235 ( -5.085 -2.475 -1.582) 5.873 ======================= Grid point 72 (46/231) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 8.586 1.286 1.579) 8.824 1.692 ( 17.315 -3.103 -3.370) 17.911 1.770 ( 1.836 -2.127 0.242) 2.820 2.003 ( -4.696 7.159 5.715) 10.294 2.232 ( -3.652 0.101 -3.065) 4.769 2.641 ( -4.078 4.580 -4.579) 7.653 2.818 ( -0.773 -4.070 3.449) 5.391 2.901 ( 2.420 1.259 0.735) 2.825 3.283 ( 1.865 -0.535 0.979) 2.173 3.333 ( -0.760 0.727 -1.164) 1.569 3.396 ( 8.157 -1.046 -0.116) 8.225 4.104 ( -7.906 -0.695 -0.737) 7.971 ======================= Grid point 73 (47/231) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.770 0.000 -0.000) 5.770 1.800 ( 3.095 0.000 -0.000) 3.095 1.922 ( 2.762 0.000 -0.000) 2.762 2.044 ( 11.638 0.000 -0.000) 11.638 2.115 ( -6.491 -0.000 0.000) 6.491 2.608 ( -2.814 -0.000 0.000) 2.814 2.785 ( -0.585 -0.000 0.000) 0.585 2.933 ( 0.171 0.000 -0.000) 0.171 3.290 ( -0.369 -0.000 0.000) 0.369 3.308 ( -1.900 -0.000 0.000) 1.900 3.563 ( 10.562 0.000 -0.000) 10.562 3.960 ( -8.583 -0.000 0.000) 8.583 ======================= Grid point 85 (48/231) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 -4.433 -4.338) 6.203 1.323 ( 0.000 -0.051 -2.800) 2.800 1.742 ( -0.000 -3.398 1.674) 3.788 2.086 ( -0.000 4.143 3.459) 5.397 2.297 ( 0.000 5.395 -0.710) 5.441 2.766 ( 0.000 -0.376 -1.822) 1.861 2.793 ( -0.000 5.323 2.684) 5.962 2.861 ( -0.000 -4.513 1.031) 4.629 3.115 ( -0.000 0.490 0.545) 0.733 3.330 ( 0.000 -0.208 -0.464) 0.509 3.358 ( 0.000 -0.517 -1.376) 1.470 4.253 ( 0.000 -1.632 -0.909) 1.868 ======================= Grid point 86 (49/231) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 6.674 0.000 -0.000) 6.674 1.419 ( 11.375 0.000 -0.000) 11.375 1.736 ( 0.959 0.000 -0.000) 0.959 2.097 ( -1.770 -0.000 0.000) 1.770 2.297 ( -3.066 -0.000 0.000) 3.066 2.720 ( -3.481 -0.000 0.000) 3.481 2.822 ( -1.563 -0.000 0.000) 1.563 2.861 ( 3.078 0.000 -0.000) 3.078 3.184 ( 6.885 0.000 -0.000) 6.885 3.331 ( 0.585 0.000 -0.000) 0.585 3.350 ( -0.495 -0.000 0.000) 0.495 4.205 ( -4.494 -0.000 0.000) 4.494 ======================= Grid point 187 (50/231) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( -0.000 0.000 18.817) 18.817 0.173 ( -0.000 0.000 18.817) 18.817 0.251 ( -0.000 0.000 27.572) 27.572 1.910 ( 0.000 -0.000 -3.302) 3.302 1.910 ( 0.000 -0.000 -3.302) 3.302 2.747 ( -0.000 0.000 1.476) 1.476 2.747 ( -0.000 0.000 1.476) 1.476 3.028 ( 0.000 -0.000 -0.183) 0.183 3.028 ( 0.000 -0.000 -0.183) 0.183 3.129 ( 0.000 -0.000 -15.819) 15.819 3.443 ( -0.000 0.000 13.235) 13.235 4.684 ( 0.000 -0.000 -0.473) 0.473 ======================= Grid point 188 (51/231) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 8.578 4.953 5.952) 11.556 0.310 ( 10.341 5.971 6.675) 13.680 0.774 ( 23.953 13.829 15.581) 31.745 1.877 ( -0.368 -0.212 -6.862) 6.875 1.928 ( 0.861 0.497 -1.165) 1.531 2.658 ( -2.900 -1.674 -1.830) 3.816 2.723 ( -1.334 -0.770 0.034) 1.541 2.864 ( 5.712 3.298 1.273) 6.718 3.041 ( 0.574 0.331 0.646) 0.925 3.357 ( -1.059 -0.612 2.097) 2.428 4.116 ( 9.154 5.285 -16.643) 19.716 4.547 ( -6.889 -3.977 -1.417) 8.080 ======================= Grid point 189 (52/231) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 12.726 7.348 -1.001) 14.729 0.589 ( 12.952 7.478 -1.423) 15.023 1.314 ( 19.770 11.414 5.699) 23.529 1.867 ( 2.337 1.350 -4.332) 5.104 1.940 ( 0.177 0.102 1.258) 1.274 2.617 ( -0.928 -0.536 0.651) 1.254 2.697 ( -0.646 -0.373 -1.437) 1.619 3.000 ( 5.342 3.084 1.496) 6.348 3.056 ( 0.518 0.299 1.109) 1.260 3.327 ( -1.945 -1.123 1.781) 2.867 4.073 ( -8.746 -5.049 1.955) 10.286 4.416 ( -2.815 -1.625 -10.455) 10.949 ======================= Grid point 190 (53/231) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 14.011 8.089 -3.864) 16.633 0.860 ( 11.773 6.797 -5.620) 14.711 1.593 ( 6.266 3.618 -9.675) 12.081 1.942 ( -0.684 -0.395 3.827) 3.907 2.061 ( 13.940 8.048 9.463) 18.672 2.603 ( -1.606 -0.927 5.780) 6.070 2.694 ( 1.071 0.618 -2.689) 2.959 3.070 ( 0.429 0.247 1.234) 1.330 3.089 ( 2.033 1.173 -0.042) 2.347 3.282 ( -2.165 -1.250 -0.733) 2.605 3.812 ( -13.616 -7.861 2.521) 15.923 4.341 ( -1.684 -0.972 -9.039) 9.246 ======================= Grid point 191 (54/231) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 9.324 5.383 -8.013) 13.421 1.103 ( 13.261 7.656 -5.819) 16.382 1.687 ( 6.103 3.524 -5.834) 9.149 1.932 ( -1.621 -0.936 6.230) 6.505 2.384 ( 8.928 5.155 6.395) 12.132 2.577 ( -2.110 -1.218 10.741) 11.014 2.729 ( 2.807 1.620 -3.381) 4.684 3.054 ( -5.650 -3.262 -1.535) 6.702 3.081 ( 0.174 0.100 1.251) 1.267 3.257 ( 1.733 1.001 -3.385) 3.933 3.539 ( -10.024 -5.787 0.362) 11.581 4.280 ( -1.786 -1.031 -5.668) 6.032 ======================= Grid point 192 (55/231) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 7.727 4.461 -7.002) 11.342 1.355 ( 10.809 6.240 -7.500) 14.561 1.851 ( 9.164 5.291 -1.253) 10.656 1.904 ( -2.906 -1.678 8.137) 8.802 2.394 ( -6.336 -3.658 6.115) 9.535 2.551 ( -6.902 -3.985 1.803) 8.172 2.792 ( 3.551 2.050 -3.325) 5.278 2.958 ( 0.499 0.288 1.985) 2.067 3.083 ( -0.404 -0.233 1.324) 1.404 3.313 ( 1.035 0.598 -1.197) 1.692 3.390 ( -1.423 -0.821 -2.142) 2.699 4.227 ( -1.691 -0.976 -2.943) 3.532 ======================= Grid point 193 (56/231) ======================= q-point: ( 0.54 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 4.993 2.883 -4.899) 7.566 1.537 ( 7.572 4.371 -8.698) 12.333 1.845 ( -4.904 -2.831 9.176) 10.783 2.057 ( 7.580 4.376 -3.268) 9.343 2.246 ( -5.101 -2.945 -2.859) 6.547 2.351 ( -8.670 -5.006 9.532) 13.823 2.855 ( 2.499 1.443 -2.443) 3.781 3.008 ( 1.160 0.670 0.725) 1.524 3.072 ( -0.806 -0.465 1.270) 1.575 3.267 ( -1.507 -0.870 0.050) 1.741 3.445 ( 2.732 1.577 -1.493) 3.490 4.195 ( -0.335 -0.194 -0.564) 0.684 ======================= Grid point 194 (57/231) ======================= q-point: (-0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.653 -0.377 -0.826) 1.118 1.632 ( 1.511 0.873 -5.609) 5.874 1.747 ( -4.535 -2.618 5.721) 7.756 2.041 ( -4.207 -2.429 -10.115) 11.221 2.160 ( -1.973 -1.139 1.468) 2.710 2.420 ( 8.765 5.061 8.617) 13.292 2.876 ( -0.429 -0.248 -0.480) 0.690 2.976 ( -3.347 -1.933 -2.581) 4.648 3.063 ( -0.173 -0.100 0.426) 0.470 3.282 ( 2.179 1.258 1.464) 2.911 3.453 ( -1.455 -0.840 -0.595) 1.782 4.217 ( 2.102 1.214 1.663) 2.943 ======================= Grid point 195 (58/231) ======================= q-point: (-0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -3.775 -2.179 6.207) 7.584 1.501 ( -11.012 -6.358 7.174) 14.600 1.752 ( 2.999 1.731 -7.345) 8.121 1.892 ( -6.282 -3.627 1.957) 7.513 2.209 ( 5.903 3.408 -10.218) 12.282 2.544 ( -3.337 -1.926 -0.843) 3.944 2.841 ( -2.461 -1.421 1.540) 3.232 2.933 ( 3.490 2.015 -0.390) 4.049 3.063 ( 0.061 0.035 -0.597) 0.601 3.334 ( 0.588 0.339 1.017) 1.223 3.424 ( 0.877 0.506 1.289) 1.639 4.289 ( 3.319 1.916 3.287) 5.049 ======================= Grid point 196 (59/231) ======================= q-point: (-0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -14.204 -8.201 8.071) 18.280 1.252 ( -9.310 -5.375 10.462) 15.001 1.795 ( 2.892 1.670 -8.097) 8.759 1.820 ( -1.485 -0.857 8.046) 8.226 2.253 ( -11.404 -6.584 -6.942) 14.885 2.347 ( 2.248 1.298 -13.506) 13.754 2.789 ( -2.493 -1.439 2.717) 3.958 3.058 ( -0.320 -0.185 -1.142) 1.200 3.067 ( 4.541 2.622 0.130) 5.245 3.315 ( -1.302 -0.751 2.419) 2.848 3.536 ( 8.337 4.814 0.001) 9.627 4.379 ( 3.611 2.085 4.406) 6.066 ======================= Grid point 197 (60/231) ======================= q-point: (-0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -15.122 -8.730 8.581) 19.456 1.019 ( -13.759 -7.943 10.286) 18.926 1.703 ( -17.857 -10.310 0.010) 20.620 1.832 ( 2.573 1.485 -7.602) 8.161 1.972 ( -2.607 -1.505 1.818) 3.517 2.438 ( 5.986 3.456 -10.362) 12.456 2.753 ( -1.470 -0.849 3.237) 3.655 3.044 ( -0.443 -0.256 -1.421) 1.510 3.080 ( -2.593 -1.497 -1.343) 3.282 3.307 ( -0.138 -0.080 1.569) 1.577 3.775 ( 12.093 6.982 -1.480) 14.042 4.473 ( 3.377 1.950 4.591) 6.024 ======================= Grid point 198 (61/231) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -14.302 -8.257 10.004) 19.308 0.719 ( -15.365 -8.871 9.419) 20.087 1.177 ( -25.278 -14.594 -5.720) 29.743 1.864 ( 2.156 1.245 -6.591) 7.046 1.980 ( -0.634 -0.366 5.010) 5.063 2.544 ( 5.491 3.170 -5.104) 8.139 2.743 ( -0.357 -0.206 3.195) 3.222 2.976 ( -5.657 -3.266 -2.127) 6.869 3.032 ( -0.268 -0.155 -1.413) 1.446 3.317 ( 0.781 0.451 0.998) 1.345 4.027 ( 10.255 5.921 -2.876) 12.186 4.551 ( 2.416 1.395 3.156) 4.212 ======================= Grid point 201 (62/231) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -0.000 19.972 1.512) 20.030 0.489 ( -0.000 12.586 15.054) 19.622 0.705 ( -0.000 20.982 17.743) 27.478 1.832 ( 0.000 -2.908 -7.204) 7.769 1.944 ( 0.000 3.425 -3.070) 4.599 2.629 ( 0.000 -6.571 -2.555) 7.050 2.776 ( -0.000 0.423 3.075) 3.104 2.819 ( 0.000 5.382 -1.608) 5.617 3.016 ( 0.000 -0.292 -0.957) 1.001 3.361 ( -0.000 -0.736 1.264) 1.463 4.038 ( 0.000 10.876 -15.111) 18.618 4.595 ( 0.000 -3.794 -1.335) 4.022 ======================= Grid point 202 (63/231) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -5.173 14.184 13.870) 20.502 0.634 ( 2.906 21.104 -2.561) 21.457 1.157 ( 16.737 16.775 9.144) 25.399 1.802 ( 2.717 -1.891 -6.221) 7.047 1.961 ( -0.534 2.679 -2.409) 3.642 2.566 ( 0.714 -5.294 -2.041) 5.718 2.758 ( -2.898 2.755 0.668) 4.054 2.912 ( 4.644 0.899 0.526) 4.759 3.053 ( 3.132 1.701 0.050) 3.565 3.347 ( -0.993 -1.513 1.832) 2.575 4.071 ( 1.470 -5.116 -3.495) 6.367 4.480 ( -7.805 -0.901 -5.682) 9.696 ======================= Grid point 203 (64/231) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 3.668 12.398 7.525) 14.960 0.877 ( 4.103 18.370 -5.302) 19.555 1.499 ( 7.611 7.584 -7.772) 13.261 1.931 ( 10.897 5.161 5.153) 13.112 1.972 ( 1.045 2.502 2.070) 3.412 2.537 ( 2.731 -6.028 -0.062) 6.618 2.749 ( -2.363 3.944 0.585) 4.635 2.965 ( 3.567 -4.260 0.656) 5.595 3.133 ( 1.961 4.335 0.158) 4.760 3.313 ( -2.082 -0.886 0.805) 2.401 3.945 ( -7.813 -8.953 2.427) 12.128 4.335 ( -4.666 -1.120 -9.057) 10.250 ======================= Grid point 204 (65/231) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 7.325 8.926 1.455) 11.638 1.093 ( 5.042 14.693 -6.976) 17.029 1.620 ( 5.122 6.135 -7.767) 11.144 1.966 ( -0.962 0.189 3.259) 3.404 2.274 ( 12.810 6.709 7.223) 16.164 2.546 ( 4.532 -4.778 2.631) 7.092 2.751 ( -2.232 3.325 1.834) 4.405 2.957 ( 1.670 -7.108 0.261) 7.306 3.194 ( -0.018 5.417 -1.374) 5.588 3.262 ( -3.055 0.045 -1.515) 3.411 3.692 ( -12.872 -5.447 1.555) 14.063 4.247 ( -0.496 -3.865 -6.592) 7.657 ======================= Grid point 205 (66/231) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 7.327 5.560 -3.211) 9.742 1.301 ( 6.333 12.308 -5.368) 14.846 1.779 ( 6.978 8.669 -2.757) 11.465 1.951 ( -1.945 -1.423 6.225) 6.676 2.429 ( 1.337 -2.642 1.056) 3.143 2.596 ( 0.125 -2.715 3.551) 4.472 2.756 ( 0.132 1.798 0.104) 1.806 2.908 ( 1.759 -4.295 1.842) 4.993 3.183 ( -4.864 4.369 -0.475) 6.555 3.285 ( 3.393 4.031 -2.639) 5.893 3.462 ( -9.624 -2.341 -0.093) 9.905 4.194 ( 0.877 -4.728 -3.487) 5.940 ======================= Grid point 206 (67/231) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 6.723 3.178 -4.900) 8.905 1.494 ( 4.806 10.298 -4.898) 12.375 1.908 ( -3.123 -3.039 7.461) 8.640 1.991 ( 7.733 9.124 -0.339) 11.965 2.309 ( -8.237 -5.727 -5.543) 11.462 2.490 ( -7.189 -2.643 7.251) 10.547 2.799 ( 3.692 0.569 -2.500) 4.495 2.954 ( 2.872 -1.185 2.013) 3.702 3.166 ( -3.070 5.623 1.108) 6.501 3.310 ( -5.358 -0.076 -0.241) 5.364 3.394 ( 4.157 1.909 -1.993) 4.989 4.163 ( 1.486 -4.052 -1.198) 4.479 ======================= Grid point 207 (68/231) ======================= q-point: (-0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 4.000 -0.130 -4.966) 6.378 1.612 ( 1.144 5.681 -4.202) 7.158 1.830 ( -5.056 -3.684 6.942) 9.345 2.072 ( -5.228 1.890 -12.172) 13.381 2.218 ( 1.983 2.378 1.800) 3.581 2.414 ( -2.254 3.075 11.899) 12.495 2.854 ( 2.636 0.040 -2.255) 3.469 2.951 ( -0.348 -4.091 -0.397) 4.125 3.165 ( -5.253 6.379 0.257) 8.267 3.270 ( 1.016 0.810 1.249) 1.803 3.444 ( 0.959 -0.590 -1.524) 1.895 4.167 ( 3.237 -2.764 0.779) 4.327 ======================= Grid point 208 (69/231) ======================= q-point: (-0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.766 -3.337 0.024) 3.424 1.599 ( -5.215 -3.507 1.623) 6.491 1.736 ( -1.872 -0.168 -0.595) 1.972 1.999 ( -5.112 3.310 -5.447) 8.171 2.205 ( -3.117 5.418 -2.320) 6.667 2.543 ( 3.966 2.571 5.848) 7.519 2.857 ( -1.043 -1.846 -1.674) 2.702 2.876 ( -1.283 -4.619 -0.656) 4.839 3.151 ( -3.067 6.842 0.215) 7.501 3.331 ( 2.025 3.459 1.082) 4.151 3.418 ( -0.753 -2.220 -0.394) 2.377 4.220 ( 5.196 -2.437 2.181) 6.139 ======================= Grid point 209 (70/231) ======================= q-point: (-0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -6.307 -9.359 8.674) 14.234 1.437 ( -7.210 -2.971 2.310) 8.133 1.758 ( 2.160 2.547 -3.807) 5.065 1.908 ( -6.821 2.513 3.293) 7.980 2.252 ( 2.493 6.748 -9.286) 11.746 2.440 ( -13.586 -5.406 -4.538) 15.310 2.814 ( -1.500 -2.139 1.290) 2.913 2.889 ( 6.419 -4.134 1.102) 7.714 3.192 ( -2.004 8.386 0.081) 8.623 3.342 ( -2.168 -0.267 1.010) 2.406 3.467 ( 5.665 4.291 0.079) 7.107 4.301 ( 6.363 -2.722 2.906) 7.506 ======================= Grid point 210 (71/231) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -12.493 -12.497 8.845) 19.761 1.285 ( -12.135 -0.702 4.200) 12.861 1.802 ( 0.902 2.893 -6.431) 7.110 1.877 ( -3.794 0.874 8.615) 9.454 2.064 ( -17.192 -6.488 -5.414) 19.157 2.349 ( 4.822 4.956 -9.628) 11.854 2.778 ( -1.345 -1.221 2.608) 3.178 2.939 ( 4.286 -4.895 -0.373) 6.517 3.200 ( -4.924 4.706 -1.237) 6.922 3.316 ( -0.719 -0.547 1.605) 1.842 3.658 ( 9.638 7.443 -0.847) 12.207 4.394 ( 6.666 -2.617 2.604) 7.620 ======================= Grid point 211 (72/231) ======================= q-point: (-0.08 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -13.123 -11.828 8.622) 19.659 1.034 ( -17.457 -1.504 2.277) 17.669 1.522 ( -26.178 -4.174 -1.513) 26.552 1.836 ( 0.715 3.277 -6.061) 6.927 1.977 ( 1.311 -1.833 4.409) 4.951 2.461 ( 5.882 3.861 -4.423) 8.311 2.762 ( -0.740 -0.433 2.789) 2.918 2.942 ( 1.209 -3.348 -0.994) 3.696 3.128 ( -6.249 2.271 -1.434) 6.802 3.312 ( 0.264 -0.246 1.041) 1.102 3.897 ( 10.874 5.431 -1.126) 12.207 4.480 ( 5.667 -2.552 0.408) 6.229 ======================= Grid point 215 (73/231) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -0.000 20.556 0.407) 20.560 0.826 ( -0.000 13.783 10.724) 17.464 1.217 ( -0.000 22.667 9.279) 24.493 1.725 ( 0.000 -2.933 -7.715) 8.254 1.976 ( 0.000 1.772 -5.141) 5.437 2.503 ( -0.000 -5.825 0.498) 5.846 2.794 ( -0.000 -0.147 1.940) 1.946 2.930 ( 0.000 6.424 -1.874) 6.692 3.012 ( 0.000 0.500 -0.431) 0.660 3.343 ( -0.000 -1.546 1.127) 1.914 3.981 ( 0.000 -8.320 -1.745) 8.501 4.527 ( 0.000 -1.596 -4.975) 5.224 ======================= Grid point 216 (74/231) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -5.443 16.016 11.898) 20.681 1.007 ( 0.414 17.792 -3.760) 18.190 1.477 ( 2.812 13.020 -5.785) 14.522 1.793 ( 11.566 4.095 1.357) 12.344 1.979 ( 0.934 1.487 -2.564) 3.108 2.452 ( 0.326 -6.633 3.342) 7.435 2.803 ( 0.179 0.692 0.935) 1.177 2.923 ( -2.169 1.296 -1.113) 2.761 3.106 ( 5.321 3.177 -0.200) 6.201 3.328 ( -0.565 -0.961 0.427) 1.194 3.889 ( 0.551 -11.782 0.329) 11.799 4.427 ( -7.441 -1.194 -5.815) 9.519 ======================= Grid point 217 (75/231) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -3.584 15.117 9.438) 18.178 1.147 ( 2.055 12.288 -6.268) 13.947 1.597 ( 3.775 10.373 -8.392) 13.866 1.958 ( 3.303 -0.421 -4.348) 5.477 2.149 ( 10.981 6.594 7.419) 14.802 2.428 ( 3.812 -4.797 4.445) 7.570 2.813 ( -0.526 0.921 1.373) 1.735 2.894 ( -0.897 -1.957 0.158) 2.159 3.203 ( 2.676 3.483 -1.316) 4.585 3.306 ( -1.675 0.146 -0.795) 1.860 3.769 ( -2.525 -10.030 1.361) 10.432 4.255 ( -7.683 -2.348 -5.959) 10.003 ======================= Grid point 218 (76/231) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -0.617 10.262 3.136) 10.749 1.314 ( 4.683 12.226 -1.371) 13.164 1.766 ( 5.202 12.060 -4.346) 13.835 1.972 ( 0.000 -1.456 1.925) 2.414 2.306 ( 7.646 -4.645 -2.271) 9.230 2.534 ( 4.617 0.429 1.949) 5.030 2.811 ( -1.182 0.770 3.509) 3.782 2.862 ( -0.214 -1.474 2.172) 2.633 3.260 ( -1.236 1.081 -1.518) 2.236 3.277 ( 0.553 3.672 -2.188) 4.310 3.618 ( -7.992 -3.038 0.813) 8.588 4.120 ( -1.627 -5.400 -3.961) 6.892 ======================= Grid point 219 (77/231) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 1.073 8.066 1.284) 8.237 1.511 ( 4.772 11.156 -0.180) 12.135 1.937 ( -0.623 -3.241 6.608) 7.386 1.972 ( 4.869 10.978 -2.595) 12.287 2.340 ( -0.858 -3.835 -6.084) 7.243 2.502 ( 0.763 -5.136 -3.569) 6.301 2.800 ( -2.763 1.594 3.756) 4.928 2.909 ( 3.008 0.283 2.953) 4.224 3.232 ( -1.216 1.368 0.289) 1.853 3.346 ( 2.769 1.803 -1.743) 3.736 3.470 ( -9.267 4.081 -0.135) 10.127 4.066 ( 2.642 -6.433 -1.586) 7.133 ======================= Grid point 220 (78/231) ======================= q-point: ( 0.62 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.317 4.797 -1.171) 4.948 1.655 ( 0.744 6.560 0.131) 6.603 1.883 ( -2.984 -3.008 4.882) 6.464 2.156 ( -1.828 -4.156 -3.061) 5.476 2.183 ( 0.406 10.700 -6.636) 12.597 2.525 ( 0.403 1.595 4.099) 4.417 2.796 ( 1.144 0.167 0.051) 1.157 2.923 ( -0.223 -3.071 0.774) 3.175 3.258 ( 1.584 2.118 1.316) 2.954 3.318 ( -5.061 0.301 -0.305) 5.079 3.443 ( -1.516 5.337 -1.237) 5.684 4.064 ( 4.155 -5.578 0.069) 6.956 ======================= Grid point 221 (79/231) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -0.966 0.315 -2.168) 2.394 1.658 ( -3.572 -0.425 2.462) 4.359 1.784 ( -5.240 -3.399 1.069) 6.336 2.080 ( -1.923 5.558 -7.352) 9.415 2.311 ( -0.457 6.566 -2.776) 7.144 2.563 ( -0.487 4.971 9.270) 10.530 2.824 ( 1.780 -2.084 -3.657) 4.570 2.866 ( -1.691 -4.227 1.164) 4.699 3.247 ( -2.781 1.142 0.648) 3.075 3.328 ( 3.004 2.194 0.594) 3.767 3.443 ( -3.333 4.358 -1.289) 5.636 4.094 ( 5.412 -5.430 1.130) 7.750 ======================= Grid point 222 (80/231) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -1.289 -3.438 1.538) 3.981 1.529 ( -8.339 -4.166 2.598) 9.677 1.740 ( 1.041 0.925 -0.338) 1.433 2.064 ( -5.641 4.163 -1.903) 7.264 2.311 ( -3.393 7.518 -6.418) 10.451 2.597 ( -7.320 0.499 3.376) 8.077 2.762 ( 1.716 -3.489 -2.781) 4.780 2.833 ( -0.669 -3.028 3.040) 4.343 3.258 ( 0.825 2.610 1.174) 2.978 3.372 ( 0.299 -1.895 -0.642) 2.023 3.460 ( 0.048 9.129 -0.517) 9.144 4.148 ( 7.061 -5.733 1.406) 9.203 ======================= Grid point 223 (81/231) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -10.531 -7.234 5.610) 13.954 1.400 ( -4.460 -0.982 -1.940) 4.962 1.793 ( 2.423 1.452 1.236) 3.083 1.970 ( -6.510 0.892 0.587) 6.597 2.318 ( -6.686 2.408 -9.099) 11.545 2.362 ( -11.644 2.632 2.009) 12.105 2.784 ( 0.146 -1.537 1.274) 2.002 2.830 ( 4.135 -2.587 1.826) 5.208 3.289 ( -0.947 2.010 -0.452) 2.267 3.333 ( -2.230 -0.973 0.196) 2.441 3.590 ( 5.841 6.309 -0.693) 8.626 4.232 ( 8.375 -4.397 0.460) 9.470 ======================= Grid point 224 (82/231) ======================= q-point: (-0.08 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -14.312 -4.624 4.333) 15.652 1.255 ( -11.560 -2.429 -3.901) 12.440 1.768 ( -5.955 -1.044 -9.623) 11.364 1.935 ( 1.162 -1.648 5.377) 5.743 2.025 ( -18.098 4.458 5.471) 19.425 2.414 ( 3.455 5.038 -1.632) 6.324 2.769 ( -0.451 -1.648 2.340) 2.898 2.889 ( 3.483 0.384 0.235) 3.512 3.238 ( -5.433 0.588 -1.705) 5.724 3.308 ( -0.071 -1.049 0.401) 1.125 3.757 ( 9.468 1.027 0.215) 9.526 4.336 ( 7.616 -2.203 -2.439) 8.295 ======================= Grid point 229 (83/231) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -0.000 12.248 2.575) 12.516 1.175 ( 0.000 16.439 -0.901) 16.463 1.648 ( 0.000 17.087 -5.074) 17.824 1.655 ( 0.000 0.113 -2.025) 2.028 1.978 ( -0.000 3.578 0.587) 3.626 2.404 ( -0.000 -7.460 8.083) 10.999 2.794 ( 0.000 -0.188 -0.802) 0.824 3.025 ( 0.000 4.217 -1.955) 4.648 3.032 ( -0.000 1.299 0.860) 1.558 3.323 ( 0.000 -0.685 -0.448) 0.818 3.760 ( -0.000 -12.808 0.397) 12.814 4.461 ( 0.000 -2.283 -5.059) 5.550 ======================= Grid point 230 (84/231) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -1.692 6.698 -7.596) 10.268 1.292 ( -2.153 14.531 6.063) 15.892 1.653 ( 0.217 11.501 -3.730) 12.093 1.823 ( 6.596 0.225 -10.070) 12.041 2.112 ( 4.836 7.551 7.827) 11.903 2.365 ( 1.387 -4.369 9.813) 10.831 2.797 ( 0.864 -0.650 -1.447) 1.806 2.953 ( -4.613 1.426 0.742) 4.885 3.161 ( 5.801 2.685 -0.911) 6.457 3.316 ( -0.081 0.029 -1.420) 1.423 3.650 ( 1.406 -12.225 0.451) 12.314 4.359 ( -6.981 -2.435 -4.768) 8.797 ======================= Grid point 231 (85/231) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 1.024 4.613 -3.727) 6.018 1.439 ( -1.251 15.715 8.074) 17.712 1.805 ( 3.754 12.353 -3.250) 13.314 1.887 ( 6.611 -2.497 -7.959) 10.643 2.160 ( 1.282 -6.179 3.259) 7.102 2.490 ( 4.690 5.074 4.326) 8.152 2.800 ( 1.243 -0.529 0.997) 1.679 2.907 ( -2.670 0.655 2.285) 3.575 3.258 ( 2.838 3.068 -1.489) 4.436 3.305 ( -1.280 0.529 -2.035) 2.461 3.585 ( 3.362 -9.091 0.680) 9.717 4.177 ( -9.344 -2.428 -3.917) 10.419 ======================= Grid point 232 (86/231) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 2.627 6.977 2.467) 7.853 1.589 ( -0.420 13.469 6.738) 15.066 1.912 ( 1.605 -3.026 3.115) 4.630 1.993 ( 5.578 8.122 -4.051) 10.654 2.180 ( 8.469 -3.263 -5.697) 10.716 2.488 ( -4.880 -2.733 -5.697) 7.984 2.862 ( 1.743 2.130 4.270) 5.080 2.888 ( -0.712 0.411 2.840) 2.956 3.265 ( -2.085 0.209 -0.151) 2.101 3.322 ( 1.811 1.829 -1.494) 2.976 3.582 ( 1.095 -1.186 0.214) 1.628 4.009 ( -5.046 -3.645 -2.276) 6.628 ======================= Grid point 233 (87/231) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -1.665 6.851 3.791) 8.005 1.718 ( -0.066 7.998 3.851) 8.877 1.893 ( -0.018 -3.457 4.182) 5.426 2.110 ( 1.729 -0.152 -0.573) 1.828 2.293 ( 0.332 7.509 -10.041) 12.543 2.395 ( 7.446 -2.180 -4.982) 9.220 2.860 ( -3.572 1.923 3.624) 5.439 2.899 ( -0.040 -2.927 1.516) 3.297 3.256 ( 0.321 0.785 1.001) 1.312 3.336 ( -0.454 -1.552 -0.352) 1.655 3.583 ( -3.788 6.636 -0.558) 7.662 3.940 ( 2.387 -5.691 -0.505) 6.192 ======================= Grid point 234 (88/231) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -5.228 3.011 1.833) 6.305 1.729 ( -3.734 1.281 3.114) 5.027 1.839 ( -4.855 -3.848 0.074) 6.196 2.101 ( 2.011 0.952 -1.921) 2.939 2.368 ( 0.384 11.209 -7.110) 13.280 2.578 ( 10.101 2.205 0.750) 10.366 2.806 ( -4.752 -0.208 0.771) 4.818 2.852 ( -1.128 -4.633 2.497) 5.383 3.281 ( -0.600 -0.269 0.535) 0.848 3.290 ( 0.425 -1.907 0.205) 1.964 3.585 ( -4.719 8.711 -0.788) 9.938 3.948 ( 5.049 -6.489 0.436) 8.233 ======================= Grid point 235 (89/231) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -4.720 -0.207 1.218) 4.879 1.646 ( -7.944 -2.195 3.268) 8.866 1.743 ( -1.208 -0.324 0.164) 1.261 2.144 ( -0.254 2.703 -2.061) 3.408 2.427 ( -2.815 8.042 -6.813) 10.909 2.705 ( -1.332 4.260 6.775) 8.113 2.718 ( -1.467 -4.914 -5.788) 7.733 2.808 ( 0.621 -3.948 3.417) 5.258 3.252 ( 0.389 -0.641 0.541) 0.925 3.325 ( 2.527 -0.482 0.019) 2.573 3.585 ( -4.131 7.039 -0.638) 8.186 3.982 ( 6.027 -5.488 0.360) 8.159 ======================= Grid point 236 (90/231) ======================= q-point: (-0.15 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -5.028 -1.800 1.257) 5.487 1.492 ( -8.013 -0.473 0.805) 8.067 1.767 ( 2.281 0.791 3.423) 4.189 2.093 ( -6.940 -0.478 -1.923) 7.218 2.398 ( -4.274 4.761 -6.130) 8.861 2.595 ( -8.041 -1.641 -0.866) 8.253 2.738 ( 1.914 1.124 2.367) 3.245 2.795 ( -0.399 -1.871 3.008) 3.565 3.275 ( 2.077 -0.819 -0.301) 2.253 3.351 ( 0.215 0.306 -0.454) 0.588 3.581 ( -0.330 0.636 -0.079) 0.721 4.062 ( 7.572 -1.148 -0.986) 7.721 ======================= Grid point 237 (91/231) ======================= q-point: (-0.08 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -11.064 -0.125 -0.465) 11.075 1.376 ( -7.112 0.182 -3.803) 8.067 1.817 ( -1.307 0.037 1.330) 1.865 1.930 ( -5.065 -3.351 -1.172) 6.185 2.347 ( -7.874 3.772 -0.854) 8.773 2.461 ( -6.071 3.395 5.817) 9.067 2.766 ( -0.345 -0.868 0.664) 1.146 2.828 ( 4.751 1.672 1.155) 5.167 3.285 ( 0.986 -2.183 -0.926) 2.568 3.315 ( -4.236 -0.050 -1.704) 4.566 3.604 ( 6.004 -5.617 0.731) 8.254 4.193 ( 7.543 2.078 -3.481) 8.563 ======================= Grid point 243 (92/231) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 4.800 -7.622) 9.008 1.351 ( 0.000 2.904 -9.504) 9.938 1.756 ( -0.000 7.955 7.783) 11.129 1.794 ( 0.000 8.413 -7.188) 11.066 2.156 ( -0.000 1.378 6.250) 6.400 2.367 ( -0.000 4.077 11.815) 12.499 2.780 ( 0.000 -0.028 -2.884) 2.884 3.057 ( 0.000 -0.443 -0.816) 0.928 3.068 ( -0.000 1.544 1.382) 2.072 3.312 ( 0.000 0.463 -2.126) 2.176 3.530 ( 0.000 -10.043 -0.246) 10.046 4.378 ( 0.000 -3.193 -4.353) 5.399 ======================= Grid point 244 (93/231) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -1.020 1.271 -6.377) 6.582 1.472 ( 11.306 2.500 -8.336) 14.268 1.822 ( -2.806 6.142 4.459) 8.092 1.875 ( 0.779 6.771 1.726) 7.031 2.134 ( -1.070 -3.047 3.187) 4.537 2.515 ( 2.266 9.716 6.053) 11.669 2.780 ( 1.162 0.391 -1.302) 1.788 2.964 ( -4.018 -1.521 1.504) 4.552 3.193 ( 7.330 0.791 -0.260) 7.377 3.314 ( 0.040 1.041 -2.261) 2.489 3.448 ( 0.983 -7.896 -0.501) 7.973 4.281 ( -6.085 -2.769 -3.675) 7.629 ======================= Grid point 245 (94/231) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 6.170 3.384 0.437) 7.051 1.695 ( 14.069 3.239 -5.998) 15.633 1.835 ( -2.609 3.647 4.393) 6.278 1.913 ( 0.350 -2.675 6.346) 6.896 2.142 ( -0.090 6.170 -3.144) 6.925 2.550 ( -4.735 2.054 -4.625) 6.931 2.848 ( 3.233 2.743 4.214) 5.978 2.910 ( -1.084 -1.876 1.243) 2.498 3.298 ( 1.904 0.868 0.516) 2.155 3.303 ( -0.532 0.958 -2.318) 2.564 3.446 ( 7.396 -4.909 0.092) 8.877 4.119 ( -8.919 -1.386 -2.513) 9.370 ======================= Grid point 246 (95/231) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 5.675 3.793 3.080) 7.488 1.841 ( 2.471 -2.736 0.970) 3.812 1.871 ( -5.206 7.696 6.497) 11.337 1.998 ( 15.679 -1.131 -0.044) 15.720 2.164 ( -0.380 -0.999 -5.581) 5.683 2.465 ( -5.309 7.017 -7.000) 11.244 2.870 ( -0.252 -3.968 2.409) 4.649 2.919 ( 0.130 1.416 1.323) 1.943 3.275 ( -1.280 0.776 0.489) 1.575 3.327 ( 0.032 -0.726 -0.248) 0.767 3.567 ( 8.533 -0.476 0.034) 8.546 3.959 ( -7.851 -0.523 -1.204) 7.960 ======================= Grid point 247 (96/231) ======================= q-point: ( 0.69 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -1.986 0.513 2.046) 2.897 1.838 ( -3.885 2.065 4.171) 6.062 1.859 ( -1.913 -1.644 -1.488) 2.928 2.056 ( -0.124 -2.068 -1.061) 2.327 2.326 ( 17.024 1.708 -1.459) 17.171 2.488 ( -1.486 10.279 -4.337) 11.255 2.820 ( -0.816 -5.427 1.858) 5.794 2.903 ( -3.591 0.403 0.728) 3.687 3.273 ( -0.192 0.573 0.481) 0.772 3.295 ( -1.480 -2.109 -0.102) 2.579 3.697 ( 3.899 4.786 -0.199) 6.177 3.844 ( -3.054 -3.762 -0.113) 4.847 ======================= Grid point 248 (97/231) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -5.795 -1.386 1.036) 6.048 1.749 ( -5.121 -4.143 -0.194) 6.590 1.799 ( -4.967 3.557 3.218) 6.905 2.106 ( 4.966 -0.128 -1.757) 5.269 2.510 ( -0.287 5.693 -4.988) 7.574 2.613 ( 9.214 0.226 0.968) 9.267 2.754 ( -2.080 -2.312 -0.985) 3.262 2.820 ( -4.460 -1.669 2.951) 5.602 3.256 ( -1.296 -0.104 0.217) 1.318 3.288 ( 1.559 -0.192 0.244) 1.590 3.710 ( -5.868 0.687 -0.233) 5.913 3.848 ( 6.243 -0.574 -0.042) 6.269 ======================= Grid point 249 (98/231) ======================= q-point: (-0.15 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -4.862 -0.186 1.365) 5.053 1.627 ( -6.724 -0.842 1.286) 6.898 1.775 ( -1.710 1.760 3.364) 4.164 2.149 ( -0.249 -0.575 -1.202) 1.356 2.496 ( -4.217 -0.307 -0.698) 4.286 2.566 ( -1.221 -6.177 -7.987) 10.171 2.769 ( -0.330 0.288 0.967) 1.061 2.818 ( 0.951 3.269 4.222) 5.424 3.244 ( -0.197 -0.052 -0.210) 0.292 3.331 ( 2.764 0.678 0.558) 2.900 3.592 ( -4.129 -6.493 0.048) 7.695 3.967 ( 5.470 4.653 -1.129) 7.269 ======================= Grid point 250 (99/231) ======================= q-point: (-0.08 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -6.405 2.084 -2.332) 7.128 1.512 ( -8.154 1.783 -0.080) 8.347 1.808 ( 2.505 0.119 6.419) 6.891 2.037 ( -9.962 -2.504 -3.607) 10.887 2.400 ( -1.583 -2.950 1.032) 3.503 2.544 ( 2.842 -2.821 -1.680) 4.342 2.774 ( -0.625 2.587 -1.385) 3.001 2.840 ( -2.487 3.240 4.130) 5.809 3.238 ( 0.591 -2.430 -0.866) 2.646 3.371 ( -0.910 1.835 -0.804) 2.201 3.468 ( 0.304 -9.743 0.318) 9.753 4.108 ( 5.864 5.198 -2.609) 8.259 ======================= Grid point 257 (100/231) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 -4.537 -9.798) 10.797 1.291 ( 0.000 1.994 -5.843) 6.174 1.870 ( -0.000 -4.123 4.986) 6.470 1.976 ( -0.000 8.250 6.599) 10.565 2.151 ( 0.000 4.633 -0.821) 4.705 2.631 ( -0.000 11.281 6.265) 12.904 2.761 ( 0.000 0.052 -3.095) 3.096 2.990 ( -0.000 -6.058 1.201) 6.176 3.102 ( -0.000 1.093 0.977) 1.466 3.319 ( 0.000 1.310 -1.682) 2.132 3.387 ( 0.000 -4.047 -1.856) 4.452 4.293 ( 0.000 -2.868 -3.183) 4.284 ======================= Grid point 258 (101/231) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 4.451 -0.589 -1.788) 4.833 1.414 ( 12.486 -0.406 -6.050) 13.880 1.827 ( 0.419 -7.264 6.002) 9.432 2.035 ( -2.969 6.515 4.819) 8.630 2.208 ( -0.765 7.422 -2.923) 8.014 2.658 ( -5.415 4.002 -2.487) 7.178 2.826 ( 4.352 3.189 1.694) 5.655 2.906 ( -2.091 -4.932 2.166) 5.778 3.193 ( 7.888 -0.531 0.489) 7.921 3.321 ( -0.586 0.185 -1.104) 1.264 3.356 ( 0.471 -0.903 -1.115) 1.510 4.218 ( -4.964 -1.581 -2.222) 5.664 ======================= Grid point 259 (102/231) ======================= q-point: ( 0.62 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 9.287 0.356 0.683) 9.318 1.650 ( 16.019 0.748 -4.217) 16.581 1.806 ( 2.994 -4.776 6.337) 8.481 2.041 ( -3.750 3.657 2.245) 5.698 2.207 ( -4.422 1.940 -2.245) 5.325 2.603 ( -4.716 6.756 -3.634) 9.005 2.840 ( -0.676 -5.174 1.351) 5.390 2.907 ( 2.213 0.728 0.727) 2.440 3.291 ( 1.415 -1.221 0.847) 2.052 3.321 ( 0.566 1.548 -1.529) 2.248 3.398 ( 7.627 -0.831 0.555) 7.692 4.096 ( -7.766 0.101 -1.071) 7.840 ======================= Grid point 260 (103/231) ======================= q-point: (-0.31 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 5.921 -2.290 -1.279) 6.477 1.787 ( 3.981 -1.200 -2.352) 4.777 1.927 ( -1.701 -1.843 -0.569) 2.572 2.021 ( 9.559 -3.239 -1.596) 10.218 2.159 ( -0.933 6.274 7.280) 9.655 2.605 ( -3.028 5.911 -0.725) 6.681 2.788 ( -0.420 -3.514 0.705) 3.608 2.926 ( 0.091 -0.827 -1.421) 1.647 3.289 ( -0.391 -0.829 -0.123) 0.925 3.306 ( -1.846 0.352 -0.452) 1.933 3.565 ( 10.503 0.098 0.426) 10.512 3.959 ( -8.546 0.553 -0.187) 8.566 ======================= Grid point 261 (104/231) ======================= q-point: (-0.23 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -1.081 -4.083 -2.444) 4.880 1.771 ( -3.488 -4.351 -2.641) 6.170 1.862 ( 3.237 -2.263 -2.211) 4.526 2.066 ( -1.621 3.767 1.451) 4.350 2.402 ( 13.190 3.338 6.001) 14.870 2.575 ( -2.105 -3.926 4.402) 6.263 2.776 ( -1.064 3.235 -2.609) 4.290 2.874 ( -3.460 -2.509 -2.472) 4.938 3.263 ( 0.116 -1.039 -0.521) 1.168 3.293 ( -1.445 1.717 -0.267) 2.260 3.703 ( 4.263 -4.464 0.401) 6.186 3.846 ( -3.795 4.218 0.128) 5.675 ======================= Grid point 262 (105/231) ======================= q-point: (-0.15 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -2.108 -2.469 -0.222) 3.254 1.680 ( -2.426 -2.452 -1.175) 3.644 1.861 ( -2.154 -0.312 0.898) 2.354 2.107 ( 2.439 2.381 -0.280) 3.420 2.475 ( -1.425 -7.030 3.323) 7.905 2.558 ( -1.728 -6.080 -1.336) 6.461 2.773 ( 1.376 3.339 -1.086) 3.771 2.835 ( 0.061 2.876 -0.109) 2.878 3.273 ( -0.209 -0.330 -0.152) 0.419 3.290 ( 0.665 1.823 0.013) 1.941 3.595 ( -4.745 -8.372 0.194) 9.625 3.943 ( 4.222 6.731 -0.120) 7.947 ======================= Grid point 263 (106/231) ======================= q-point: (-0.08 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -2.792 1.698 -0.943) 3.401 1.630 ( -2.962 0.350 0.844) 3.100 1.814 ( -2.101 -0.738 2.985) 3.725 2.146 ( -2.915 1.462 0.976) 3.404 2.375 ( -3.439 -7.111 -9.392) 12.272 2.414 ( 2.015 -8.869 5.869) 10.824 2.822 ( -0.881 4.148 -2.154) 4.757 2.893 ( 1.675 2.521 2.502) 3.927 3.243 ( -2.951 -0.378 0.280) 2.988 3.321 ( 2.793 -4.016 -0.192) 4.896 3.455 ( -3.516 -3.545 -0.046) 4.993 4.073 ( 4.096 5.686 -0.963) 7.074 ======================= Grid point 271 (107/231) ======================= q-point: ( 0.54 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 -1.234 -0.708) 1.422 1.308 ( 0.000 1.836 -0.360) 1.871 1.771 ( -0.000 -5.865 4.567) 7.433 2.104 ( -0.000 1.838 0.470) 1.897 2.282 ( 0.000 6.472 -2.447) 6.919 2.756 ( 0.000 0.850 -0.376) 0.930 2.781 ( 0.000 1.831 -4.034) 4.430 2.894 ( -0.000 -3.637 5.030) 6.207 3.118 ( -0.000 0.152 0.014) 0.152 3.322 ( 0.000 0.019 -1.149) 1.149 3.353 ( -0.000 0.664 0.228) 0.702 4.242 ( 0.000 -0.608 -1.462) 1.584 ======================= Grid point 272 (108/231) ======================= q-point: (-0.38 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 5.756 0.855 1.479) 6.004 1.432 ( 11.297 3.058 2.883) 12.053 1.752 ( 1.221 -2.414 3.446) 4.382 2.081 ( -2.027 -3.011 -3.486) 5.033 2.293 ( -2.563 1.639 -0.926) 3.180 2.716 ( -3.293 3.343 -1.370) 4.888 2.800 ( 0.641 -2.213 -3.003) 3.785 2.882 ( 0.737 -1.725 3.039) 3.571 3.183 ( 6.946 -0.539 -0.308) 6.974 3.325 ( 0.327 1.253 -1.086) 1.690 3.359 ( -0.330 0.068 1.829) 1.860 4.202 ( -4.463 0.965 -0.509) 4.594 ======================= Grid point 273 (109/231) ======================= q-point: (-0.31 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 7.160 -1.460 -1.170) 7.400 1.693 ( 9.184 3.618 -1.664) 10.010 1.816 ( 8.964 1.343 8.610) 12.501 1.943 ( -5.066 -8.531 -7.122) 12.214 2.258 ( -2.061 0.481 2.605) 3.356 2.684 ( -3.398 -1.802 4.527) 5.940 2.780 ( 0.243 1.710 -4.783) 5.086 2.894 ( 1.368 -1.328 -0.823) 2.077 3.274 ( 2.174 -0.174 -1.073) 2.431 3.340 ( -1.597 0.687 0.323) 1.768 3.401 ( 8.210 0.631 1.035) 8.299 4.109 ( -7.932 1.431 0.240) 8.064 ======================= Grid point 274 (110/231) ======================= q-point: (-0.23 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 4.070 -4.162 -3.597) 6.843 1.738 ( -0.578 -9.767 -6.526) 11.761 1.781 ( 0.291 1.284 -3.707) 3.934 2.075 ( 8.200 2.597 5.211) 10.056 2.288 ( 5.585 1.050 7.702) 9.571 2.597 ( -4.468 -4.950 7.140) 9.769 2.809 ( 1.457 3.198 -4.434) 5.658 2.874 ( -1.392 -2.424 -3.371) 4.379 3.263 ( -1.453 -0.444 -0.702) 1.673 3.328 ( -0.729 1.378 -0.191) 1.571 3.573 ( 8.537 0.273 0.623) 8.564 3.978 ( -8.246 1.642 0.713) 8.438 ======================= Grid point 275 (111/231) ======================= q-point: (-0.15 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 1.088 -5.275 -2.358) 5.880 1.648 ( 1.756 -6.388 -3.122) 7.324 1.810 ( 2.130 0.258 -4.387) 4.884 2.135 ( 0.262 -0.334 1.814) 1.863 2.461 ( 5.234 -5.391 7.031) 10.290 2.500 ( -3.393 -0.434 6.185) 7.068 2.789 ( -2.654 -1.547 -3.345) 4.541 2.853 ( 1.682 2.510 -3.488) 4.615 3.244 ( 0.116 -0.575 -0.208) 0.622 3.335 ( -0.730 2.491 -0.427) 2.631 3.591 ( -3.472 -6.707 0.242) 7.556 3.956 ( 1.435 6.480 1.175) 6.740 ======================= Grid point 285 (112/231) ======================= q-point: (-0.38 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -0.000 6.672 6.760) 9.498 1.358 ( -0.000 1.772 5.010) 5.314 1.742 ( -0.000 0.919 1.780) 2.003 2.043 ( 0.000 -6.029 -5.920) 8.449 2.293 ( 0.000 -4.476 -1.445) 4.704 2.740 ( 0.000 -2.126 -7.573) 7.865 2.787 ( -0.000 1.216 2.766) 3.022 2.871 ( -0.000 -0.357 2.307) 2.335 3.108 ( 0.000 -0.786 -1.029) 1.295 3.330 ( 0.000 0.993 -0.425) 1.081 3.377 ( -0.000 0.748 2.541) 2.649 4.258 ( -0.000 2.557 0.158) 2.562 ======================= Grid point 286 (113/231) ======================= q-point: (-0.31 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -0.906 3.388 4.547) 5.743 1.543 ( 12.301 4.153 5.838) 14.236 1.778 ( 1.429 2.858 2.240) 3.902 1.913 ( -3.781 -8.858 -7.827) 12.410 2.238 ( 0.847 -6.166 -0.110) 6.225 2.679 ( 1.030 -8.173 -2.057) 8.491 2.785 ( -2.033 1.268 -0.110) 2.399 2.886 ( -0.576 2.604 -0.388) 2.695 3.176 ( 7.728 0.629 -1.238) 7.851 3.344 ( 0.979 0.425 0.672) 1.262 3.380 ( -1.469 1.455 1.731) 2.697 4.245 ( -5.115 3.205 0.606) 6.067 ======================= Grid point 287 (114/231) ======================= q-point: (-0.23 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 1.112 -0.444 1.138) 1.652 1.625 ( -0.720 -12.048 -7.326) 14.119 1.790 ( -0.092 3.189 -5.170) 6.075 1.950 ( 10.512 3.008 9.335) 14.377 2.215 ( 3.053 -5.192 4.356) 7.433 2.617 ( 1.206 -8.208 1.988) 8.531 2.766 ( -0.298 0.942 -3.654) 3.785 2.880 ( -1.456 -0.098 -2.069) 2.531 3.280 ( 1.503 1.183 -1.203) 2.259 3.347 ( -0.932 -0.858 2.073) 2.430 3.450 ( 7.189 4.535 0.438) 8.511 4.153 ( -9.155 2.753 0.897) 9.602 ======================= Grid point 288 (115/231) ======================= q-point: (-0.15 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.241 -5.804 -2.188) 6.207 1.506 ( 3.360 -9.367 -2.374) 10.231 1.809 ( -0.290 3.469 -5.698) 6.677 2.068 ( 3.207 -6.912 3.426) 8.354 2.329 ( 8.783 -0.108 8.570) 12.272 2.575 ( -0.508 -3.113 3.351) 4.602 2.772 ( 1.617 -0.773 -4.821) 5.143 2.827 ( -1.749 -1.199 -3.700) 4.264 3.271 ( -2.256 0.905 0.423) 2.467 3.345 ( 0.758 -0.232 0.916) 1.211 3.581 ( 1.096 0.451 0.071) 1.187 4.049 ( -5.360 5.131 1.802) 7.635 ======================= Grid point 299 (116/231) ======================= q-point: (-0.31 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -0.000 6.480 6.013) 8.840 1.424 ( -0.000 0.003 8.219) 8.219 1.810 ( -0.000 4.550 0.908) 4.640 1.831 ( 0.000 -9.774 -8.653) 13.054 2.157 ( 0.000 -5.706 -1.473) 5.893 2.537 ( 0.000 -14.522 -2.728) 14.776 2.818 ( -0.000 -0.123 2.777) 2.780 2.960 ( 0.000 7.301 -1.835) 7.528 3.079 ( 0.000 -1.262 -1.365) 1.859 3.342 ( -0.000 -0.058 0.667) 0.669 3.420 ( -0.000 2.916 1.489) 3.274 4.331 ( -0.000 4.315 0.685) 4.369 ======================= Grid point 300 (117/231) ======================= q-point: (-0.23 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -4.775 0.741 5.433) 7.271 1.488 ( -0.093 -12.527 -5.756) 13.786 1.772 ( 4.414 -0.676 -3.637) 5.759 1.878 ( 3.162 3.703 5.237) 7.151 2.142 ( 1.997 -1.277 2.739) 3.622 2.417 ( 5.018 -16.033 -2.813) 17.034 2.809 ( -1.428 0.132 1.357) 1.975 2.927 ( -4.943 1.870 -2.417) 5.811 3.193 ( 8.381 0.942 -0.091) 8.434 3.343 ( 0.238 -0.861 0.810) 1.206 3.462 ( 0.328 6.728 0.706) 6.773 4.323 ( -6.113 4.115 0.626) 7.395 ======================= Grid point 301 (118/231) ======================= q-point: (-0.15 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -3.855 -11.445 -5.790) 13.393 1.375 ( 1.905 -6.583 2.716) 7.372 1.813 ( 1.664 -0.447 -2.457) 3.001 1.964 ( 2.399 -3.045 1.652) 4.213 2.232 ( 6.558 0.143 9.195) 11.294 2.394 ( 9.175 -10.430 -4.770) 14.687 2.791 ( -1.480 1.161 -0.465) 1.937 2.854 ( -3.744 0.279 -3.128) 4.887 3.282 ( 2.598 -1.157 0.995) 3.013 3.331 ( -0.558 -1.550 0.679) 1.782 3.585 ( 2.856 8.402 0.495) 8.888 4.228 ( -8.879 4.326 1.310) 9.963 ======================= Grid point 313 (119/231) ======================= q-point: (-0.23 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 -12.458 -2.044) 12.625 1.405 ( 0.000 -8.716 -4.271) 9.707 1.683 ( -0.000 -0.250 1.925) 1.941 1.907 ( -0.000 3.176 2.008) 3.758 2.144 ( -0.000 -5.156 6.155) 8.030 2.198 ( 0.000 -8.757 -3.821) 9.555 2.813 ( -0.000 -1.306 0.352) 1.353 3.049 ( 0.000 -1.142 -0.387) 1.206 3.065 ( -0.000 2.936 0.223) 2.944 3.335 ( -0.000 -0.844 0.209) 0.870 3.535 ( -0.000 9.040 0.197) 9.042 4.421 ( -0.000 4.474 0.070) 4.474 ======================= Grid point 314 (120/231) ======================= q-point: (-0.15 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -5.404 -17.288 -10.089) 20.734 1.302 ( 1.603 -9.572 0.684) 9.729 1.745 ( 3.076 -1.358 5.884) 6.777 1.934 ( 3.353 -2.878 -2.538) 5.096 2.035 ( 4.013 -15.054 0.719) 15.596 2.280 ( 3.083 7.695 4.131) 9.261 2.797 ( -0.151 -1.097 -1.534) 1.892 2.939 ( -5.882 0.524 -0.351) 5.915 3.186 ( 6.439 -2.286 1.581) 7.014 3.326 ( -0.152 -0.868 -0.517) 1.022 3.652 ( 1.454 11.867 0.527) 11.967 4.406 ( -6.329 4.119 0.057) 7.551 ======================= Grid point 327 (121/231) ======================= q-point: (-0.15 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 -16.834 -8.883) 19.034 1.107 ( 0.000 -16.078 -8.439) 18.158 1.687 ( -0.000 -25.212 2.415) 25.328 1.761 ( -0.000 3.110 7.818) 8.414 2.000 ( 0.000 1.026 -2.604) 2.799 2.358 ( -0.000 8.815 6.031) 10.681 2.779 ( 0.000 -1.315 -2.348) 2.692 3.033 ( -0.000 -0.692 0.956) 1.180 3.064 ( -0.000 -3.410 2.023) 3.965 3.319 ( 0.000 -0.347 -1.012) 1.069 3.764 ( -0.000 13.298 0.840) 13.325 4.499 ( 0.000 3.832 -1.191) 4.013 ======================= Grid point 370 (122/231) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( -0.000 0.000 18.115) 18.115 0.342 ( -0.000 0.000 18.115) 18.115 0.503 ( -0.000 0.000 27.621) 27.621 1.867 ( 0.000 -0.000 -6.030) 6.030 1.867 ( 0.000 -0.000 -6.030) 6.030 2.765 ( -0.000 0.000 2.525) 2.525 2.765 ( -0.000 0.000 2.525) 2.525 2.975 ( 0.000 -0.000 -17.468) 17.468 3.026 ( 0.000 -0.000 -0.371) 0.371 3.026 ( 0.000 -0.000 -0.371) 0.371 3.560 ( -0.000 0.000 12.107) 12.107 4.678 ( 0.000 -0.000 -0.778) 0.778 ======================= Grid point 371 (123/231) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 3.013 1.740 13.077) 13.532 0.425 ( 3.670 2.119 16.790) 17.317 0.917 ( 20.071 11.588 15.216) 27.725 1.810 ( -0.487 -0.281 -7.355) 7.377 1.902 ( 2.167 1.251 -4.355) 5.022 2.623 ( -3.101 -1.790 -5.668) 6.704 2.730 ( -2.088 -1.206 1.449) 2.813 2.882 ( 5.898 3.405 2.692) 7.323 3.045 ( 0.870 0.503 0.301) 1.049 3.364 ( 1.228 0.709 -1.066) 1.774 3.968 ( 16.871 9.740 -13.617) 23.768 4.539 ( -9.867 -5.697 -0.601) 11.409 ======================= Grid point 372 (124/231) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 9.721 5.613 4.767) 12.196 0.615 ( 8.893 5.134 6.877) 12.359 1.335 ( 13.151 7.593 -1.542) 15.264 1.857 ( 7.404 4.274 2.450) 8.893 1.936 ( 1.690 0.976 -2.112) 2.875 2.600 ( 1.381 0.797 -4.430) 4.708 2.691 ( -1.449 -0.837 0.128) 1.678 3.020 ( 4.778 2.759 2.777) 6.177 3.064 ( 0.675 0.390 0.677) 1.033 3.343 ( -2.345 -1.354 1.670) 3.181 4.086 ( -4.417 -2.550 0.816) 5.165 4.320 ( -5.418 -3.128 -10.124) 11.901 ======================= Grid point 373 (125/231) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 12.279 7.089 -0.222) 14.180 0.830 ( 9.104 5.256 -0.735) 10.538 1.505 ( 6.350 3.666 -9.423) 11.940 1.963 ( 0.896 0.517 0.739) 1.272 2.152 ( 14.223 8.212 9.924) 19.189 2.632 ( 1.602 0.925 0.586) 1.941 2.675 ( 0.374 0.216 -1.312) 1.382 3.080 ( 0.510 0.294 0.809) 1.001 3.090 ( 0.869 0.502 0.257) 1.036 3.279 ( -3.553 -2.051 -0.033) 4.102 3.835 ( -14.602 -8.430 2.503) 17.046 4.258 ( 0.084 0.049 -8.657) 8.657 ======================= Grid point 374 (126/231) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 8.340 4.815 -4.849) 10.782 1.061 ( 12.006 6.931 -3.428) 14.280 1.643 ( 8.272 4.776 -3.716) 10.249 1.979 ( -0.220 -0.127 3.896) 3.904 2.432 ( 6.421 3.707 3.923) 8.388 2.660 ( -0.430 -0.248 7.363) 7.380 2.701 ( 2.425 1.400 -2.557) 3.792 3.036 ( -5.480 -3.164 -2.191) 6.696 3.092 ( 0.262 0.151 0.926) 0.974 3.230 ( 1.272 0.734 -2.324) 2.749 3.543 ( -10.806 -6.239 0.389) 12.483 4.233 ( -0.635 -0.367 -4.219) 4.282 ======================= Grid point 375 (127/231) ======================= q-point: ( 0.54 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 7.810 4.509 -6.074) 10.873 1.293 ( 9.827 5.673 -5.930) 12.803 1.847 ( 9.882 5.705 0.505) 11.422 1.973 ( -1.906 -1.100 6.715) 7.067 2.405 ( -7.920 -4.573 -3.331) 9.733 2.594 ( -7.439 -4.295 6.975) 11.065 2.762 ( 3.575 2.064 -3.194) 5.220 2.976 ( 1.337 0.772 1.882) 2.434 3.095 ( -0.296 -0.171 1.180) 1.229 3.302 ( 2.989 1.725 -1.173) 3.645 3.372 ( -3.028 -1.748 -1.673) 3.877 4.205 ( -0.930 -0.537 -1.621) 1.944 ======================= Grid point 376 (128/231) ======================= q-point: ( 0.62 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 5.812 3.355 -6.690) 9.476 1.461 ( 6.984 4.032 -7.861) 11.262 1.927 ( -4.466 -2.579 8.614) 10.040 2.019 ( 1.372 0.792 -5.282) 5.514 2.214 ( -1.998 -1.154 -2.544) 3.434 2.457 ( -6.134 -3.542 12.167) 14.079 2.830 ( 2.980 1.721 -3.050) 4.598 3.009 ( -0.132 -0.076 -0.586) 0.605 3.085 ( -0.863 -0.498 1.471) 1.776 3.272 ( -0.968 -0.559 0.910) 1.441 3.427 ( 3.085 1.781 -2.300) 4.240 4.194 ( 0.407 0.235 0.274) 0.544 ======================= Grid point 377 (129/231) ======================= q-point: (-0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 2.256 1.302 -3.697) 4.522 1.559 ( 3.934 2.271 -8.718) 9.831 1.821 ( -7.159 -4.133 9.115) 12.305 1.937 ( -1.283 -0.740 -11.387) 11.483 2.192 ( -4.574 -2.641 4.519) 6.951 2.501 ( 5.964 3.444 9.062) 11.382 2.864 ( 0.594 0.343 -1.944) 2.062 2.950 ( -3.834 -2.214 -2.989) 5.342 3.071 ( -0.686 -0.396 1.225) 1.459 3.297 ( 2.152 1.242 1.683) 3.001 3.443 ( -0.711 -0.410 -1.583) 1.783 4.233 ( 2.709 1.564 1.666) 3.544 ======================= Grid point 378 (130/231) ======================= q-point: (-0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -0.389 -0.224 4.371) 4.394 1.539 ( -6.515 -3.762 -0.272) 7.528 1.713 ( -1.600 -0.924 0.306) 1.872 1.890 ( -1.689 -0.975 -3.032) 3.605 2.141 ( 1.538 0.888 -3.699) 4.103 2.534 ( -8.021 -4.631 -1.258) 9.347 2.847 ( -1.537 -0.888 -0.128) 1.780 2.935 ( 5.225 3.017 0.644) 6.068 3.062 ( -0.421 -0.243 0.283) 0.563 3.342 ( 0.572 0.330 0.643) 0.922 3.432 ( 1.367 0.789 0.304) 1.608 4.315 ( 3.808 2.199 2.339) 4.981 ======================= Grid point 379 (131/231) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -13.498 -7.793 6.807) 17.008 1.342 ( -8.651 -4.994 8.885) 13.369 1.725 ( 2.361 1.363 -6.725) 7.257 1.887 ( 1.121 0.647 5.817) 5.960 2.201 ( -10.891 -6.288 -3.839) 13.149 2.229 ( 0.016 0.009 -11.802) 11.802 2.808 ( -1.887 -1.089 1.359) 2.568 3.050 ( -0.616 -0.356 -0.502) 0.871 3.067 ( 3.604 2.081 -0.116) 4.163 3.331 ( -0.950 -0.548 1.119) 1.567 3.536 ( 7.876 4.547 -0.039) 9.094 4.410 ( 3.947 2.279 2.350) 5.127 ======================= Grid point 384 (132/231) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -0.000 12.843 8.863) 15.604 0.625 ( -0.000 10.751 14.377) 17.952 0.879 ( -0.000 16.312 19.600) 25.500 1.761 ( 0.000 -3.274 -8.125) 8.760 1.902 ( 0.000 3.888 -5.942) 7.101 2.595 ( 0.000 -6.271 -5.219) 8.158 2.803 ( -0.000 0.288 2.812) 2.827 2.815 ( -0.000 4.329 0.901) 4.422 3.008 ( 0.000 -0.322 -0.696) 0.767 3.357 ( 0.000 2.576 -2.343) 3.483 3.926 ( 0.000 16.113 -8.712) 18.317 4.580 ( 0.000 -6.109 -1.941) 6.410 ======================= Grid point 385 (133/231) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.140 17.778 2.615) 17.969 0.688 ( -4.558 12.113 15.354) 20.081 1.221 ( 10.821 12.290 4.232) 16.913 1.760 ( 6.368 -0.044 -2.568) 6.866 1.926 ( 0.953 2.943 -4.804) 5.714 2.540 ( 0.826 -2.679 -3.909) 4.810 2.763 ( -3.870 2.841 0.598) 4.838 2.920 ( 5.386 -0.780 1.144) 5.561 3.058 ( 3.807 1.828 1.049) 4.352 3.358 ( -0.576 -1.323 0.614) 1.568 4.037 ( 3.856 -0.651 -3.574) 5.297 4.427 ( -9.719 -2.849 -5.511) 11.530 ======================= Grid point 386 (134/231) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.139 14.245 9.460) 17.100 0.845 ( 2.737 14.215 -0.555) 14.487 1.417 ( 5.670 5.916 -9.683) 12.685 1.935 ( 4.779 1.187 -3.641) 6.124 2.029 ( 11.576 7.578 9.272) 16.656 2.534 ( 2.901 -4.025 -0.647) 5.003 2.747 ( -2.264 4.894 -0.851) 5.459 2.970 ( 3.787 -4.962 0.153) 6.244 3.140 ( 1.551 3.424 1.352) 3.994 3.319 ( -2.526 -1.583 0.569) 3.035 3.970 ( -6.889 -9.589 3.273) 12.252 4.248 ( -5.107 0.689 -9.721) 11.002 ======================= Grid point 387 (135/231) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 2.710 9.535 4.753) 10.993 1.039 ( 5.232 14.322 -4.388) 15.867 1.559 ( 7.109 7.392 -5.565) 11.668 1.980 ( 1.607 0.630 -0.450) 1.784 2.330 ( 10.594 3.420 4.793) 12.120 2.566 ( 5.520 -3.367 2.187) 6.826 2.766 ( -1.703 4.797 1.085) 5.205 2.956 ( 1.568 -7.016 -0.412) 7.201 3.184 ( -0.424 4.449 -0.664) 4.518 3.249 ( -3.888 -0.351 -1.156) 4.072 3.706 ( -13.696 -5.758 1.210) 14.906 4.192 ( 0.872 -2.906 -5.038) 5.881 ======================= Grid point 388 (136/231) ======================= q-point: ( 0.54 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 4.366 6.853 -0.380) 8.135 1.258 ( 5.688 13.297 -3.972) 14.998 1.762 ( 8.540 8.756 -0.781) 12.256 1.998 ( -0.192 -0.689 3.857) 3.922 2.422 ( 0.516 -4.657 -2.431) 5.279 2.608 ( 1.218 -5.534 -0.622) 5.700 2.772 ( -2.636 2.787 2.903) 4.811 2.927 ( 2.616 -2.532 2.111) 4.209 3.179 ( -3.839 4.318 -0.318) 5.786 3.263 ( 3.527 4.126 -1.983) 5.779 3.461 ( -10.286 -2.375 -0.154) 10.558 4.169 ( 1.651 -4.253 -1.792) 4.902 ======================= Grid point 389 (137/231) ======================= q-point: ( 0.62 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 4.622 4.368 -3.470) 7.244 1.448 ( 3.586 11.965 -5.233) 13.543 1.963 ( 0.568 0.024 3.595) 3.639 2.002 ( 3.893 4.827 3.163) 6.961 2.248 ( -8.034 -6.464 -7.067) 12.501 2.556 ( -2.643 -3.269 6.419) 7.673 2.783 ( 1.649 1.268 -0.839) 2.243 2.967 ( 1.915 -1.568 0.723) 2.579 3.177 ( -2.868 5.778 1.137) 6.550 3.310 ( -5.123 -0.390 0.182) 5.141 3.374 ( 4.300 2.474 -2.250) 5.447 4.157 ( 2.069 -3.733 -0.058) 4.268 ======================= Grid point 390 (138/231) ======================= q-point: (-0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 3.766 1.040 -5.531) 6.772 1.568 ( 0.389 8.861 -5.347) 10.357 1.898 ( -4.389 -5.104 7.552) 10.117 1.966 ( -6.154 0.751 -10.629) 12.305 2.237 ( 2.595 2.134 2.445) 4.155 2.518 ( -1.727 2.158 10.854) 11.200 2.830 ( 2.862 0.227 -2.833) 4.033 2.944 ( -1.300 -3.899 -1.174) 4.274 3.168 ( -5.330 5.945 0.482) 7.999 3.283 ( 1.405 0.988 1.649) 2.381 3.427 ( 1.099 -0.323 -2.278) 2.549 4.176 ( 3.782 -2.575 1.079) 4.701 ======================= Grid point 391 (139/231) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 4.065 -1.855 -3.284) 5.545 1.598 ( -3.230 2.473 -1.314) 4.274 1.763 ( -5.088 -5.453 5.699) 9.386 1.925 ( -1.341 6.157 -9.585) 11.471 2.209 ( -5.994 1.789 2.011) 6.571 2.596 ( -0.542 1.212 5.651) 5.805 2.828 ( -0.054 -3.515 -3.523) 4.977 2.880 ( -0.283 -1.668 0.571) 1.786 3.156 ( -3.175 6.961 0.788) 7.692 3.340 ( 1.475 2.823 0.857) 3.298 3.411 ( 0.326 -1.877 -1.232) 2.269 4.237 ( 5.620 -2.419 1.498) 6.299 ======================= Grid point 392 (140/231) ======================= q-point: (-0.15 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.907 -7.503 4.515) 8.804 1.448 ( -8.670 -5.436 1.375) 10.325 1.746 ( -0.026 3.596 1.238) 3.804 1.917 ( -2.834 3.931 -1.917) 5.212 2.180 ( 0.345 5.214 -6.029) 7.978 2.411 ( -16.374 -5.185 -1.559) 17.246 2.818 ( 0.147 -1.739 -0.391) 1.789 2.905 ( 4.983 -3.813 2.247) 6.665 3.192 ( -2.670 8.269 0.052) 8.689 3.347 ( -1.344 -0.183 0.100) 1.360 3.466 ( 5.557 3.739 -0.332) 6.706 4.320 ( 6.692 -2.932 1.249) 7.412 ======================= Grid point 398 (141/231) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 19.315 1.435) 19.369 0.912 ( -0.000 11.391 7.682) 13.739 1.302 ( -0.000 17.384 7.899) 19.095 1.662 ( 0.000 -1.828 -5.613) 5.903 1.925 ( 0.000 2.308 -4.916) 5.431 2.507 ( 0.000 -1.944 -0.327) 1.971 2.805 ( -0.000 -0.961 0.437) 1.055 2.923 ( -0.000 5.406 0.661) 5.447 3.013 ( -0.000 0.853 0.526) 1.002 3.350 ( -0.000 -1.585 0.307) 1.614 3.970 ( 0.000 -6.148 -0.667) 6.184 4.472 ( 0.000 -1.889 -6.890) 7.144 ======================= Grid point 399 (142/231) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -1.309 15.765 -3.566) 16.216 1.028 ( -2.750 14.119 10.052) 17.549 1.414 ( -1.329 10.048 -7.424) 12.563 1.784 ( 11.073 1.550 -4.257) 11.964 1.985 ( 5.177 6.075 5.018) 9.428 2.486 ( -0.395 -3.091 3.591) 4.755 2.804 ( 0.324 0.353 -0.703) 0.850 2.913 ( -2.086 1.391 -0.804) 2.633 3.112 ( 5.333 2.236 1.389) 5.947 3.329 ( -0.615 -1.599 -0.040) 1.714 3.896 ( 1.138 -11.653 1.450) 11.798 4.365 ( -7.911 -0.184 -7.683) 11.029 ======================= Grid point 400 (143/231) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.010 9.906 -4.654) 10.945 1.151 ( -2.332 16.331 9.440) 19.006 1.528 ( 4.721 11.958 -6.518) 14.414 1.897 ( 6.768 -1.193 -8.324) 10.794 2.216 ( 7.917 3.916 7.068) 11.313 2.478 ( 2.779 -2.281 6.175) 7.146 2.818 ( 0.639 0.929 -0.258) 1.156 2.893 ( -0.758 -0.686 -0.497) 1.136 3.197 ( 2.138 2.389 0.054) 3.207 3.296 ( -1.956 -0.481 -1.452) 2.483 3.785 ( -2.313 -10.745 2.181) 11.206 4.198 ( -7.407 -0.941 -6.401) 9.835 ======================= Grid point 401 (144/231) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.505 9.397 1.321) 9.503 1.324 ( 1.545 15.465 3.765) 15.991 1.732 ( 6.440 12.494 -3.055) 14.385 1.967 ( 4.410 -0.977 -3.220) 5.547 2.296 ( 4.963 -6.453 0.318) 8.147 2.541 ( 1.023 -2.788 -0.330) 2.988 2.844 ( 0.203 1.583 3.508) 3.854 2.879 ( 0.507 0.056 1.627) 1.705 3.248 ( -0.472 1.727 -1.121) 2.112 3.259 ( -0.016 3.068 -1.799) 3.557 3.624 ( -8.624 -3.236 0.533) 9.226 4.089 ( -0.465 -4.878 -2.725) 5.607 ======================= Grid point 402 (145/231) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -0.627 8.982 2.622) 9.378 1.510 ( 2.591 13.512 0.109) 13.758 1.957 ( 6.360 10.767 -0.864) 12.535 1.986 ( 0.652 -2.849 3.905) 4.877 2.279 ( -2.940 -5.687 -7.190) 9.627 2.471 ( 3.631 -6.333 -2.910) 7.858 2.836 ( -3.375 1.748 3.924) 5.463 2.930 ( 2.017 -0.128 1.601) 2.578 3.238 ( -0.530 1.784 0.945) 2.087 3.330 ( 2.864 2.356 -1.702) 4.080 3.467 ( -9.430 3.894 -0.450) 10.213 4.057 ( 3.262 -6.237 -0.364) 7.048 ======================= Grid point 403 (146/231) ======================= q-point: ( 0.69 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -2.159 6.081 0.304) 6.460 1.647 ( -0.149 9.320 -1.587) 9.455 1.930 ( -2.758 -4.305 5.132) 7.244 2.073 ( -8.694 0.364 -9.973) 13.236 2.181 ( 7.147 4.776 1.256) 8.687 2.550 ( 6.126 0.210 1.710) 6.363 2.805 ( -2.248 0.660 1.895) 3.013 2.926 ( -0.639 -2.774 -0.075) 2.847 3.272 ( 1.673 1.691 1.626) 2.881 3.314 ( -4.559 0.618 -0.495) 4.627 3.430 ( -2.079 5.708 -1.464) 6.249 4.068 ( 4.562 -5.512 0.616) 7.181 ======================= Grid point 404 (147/231) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -1.910 2.141 -1.496) 3.235 1.673 ( -2.552 2.737 0.897) 3.848 1.814 ( -6.085 -6.981 5.324) 10.682 2.000 ( -2.150 9.037 -9.758) 13.473 2.293 ( 0.079 3.120 -1.517) 3.470 2.643 ( 0.497 4.117 7.990) 9.002 2.786 ( 0.187 -3.240 -4.409) 5.475 2.877 ( -1.169 -2.430 1.112) 2.918 3.254 ( -2.444 1.439 0.937) 2.987 3.334 ( 2.888 1.076 0.683) 3.157 3.430 ( -3.431 5.202 -1.675) 6.452 4.103 ( 5.684 -5.554 0.811) 7.989 ======================= Grid point 405 (148/231) ======================= q-point: (-0.15 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.239 -1.457 -0.482) 1.553 1.566 ( -9.812 -5.998 5.475) 12.737 1.752 ( 1.694 1.312 2.949) 3.645 2.025 ( -3.560 7.589 -6.582) 10.658 2.258 ( -4.949 4.086 -5.175) 8.244 2.620 ( -10.763 -1.017 1.333) 10.892 2.748 ( 3.693 -1.877 0.078) 4.143 2.859 ( -0.007 -2.257 2.657) 3.486 3.269 ( 0.624 2.366 1.211) 2.730 3.363 ( 0.156 -1.663 -1.408) 2.184 3.455 ( 0.197 8.760 -0.516) 8.777 4.156 ( 7.189 -6.150 0.283) 9.465 ======================= Grid point 412 (149/231) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.000 8.473 -3.427) 9.140 1.154 ( 0.000 14.563 -3.461) 14.968 1.572 ( 0.000 10.588 -10.850) 15.160 1.663 ( -0.000 3.510 3.549) 4.992 2.021 ( -0.000 8.732 8.179) 11.964 2.478 ( -0.000 -4.249 7.592) 8.700 2.780 ( 0.000 -0.882 -2.099) 2.277 3.011 ( 0.000 3.567 -0.911) 3.681 3.043 ( -0.000 1.442 1.436) 2.035 3.317 ( 0.000 -1.456 -0.725) 1.626 3.767 ( -0.000 -13.066 1.064) 13.109 4.405 ( 0.000 -1.217 -7.123) 7.227 ======================= Grid point 413 (150/231) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -1.682 5.993 -8.067) 10.189 1.319 ( 4.372 10.864 -0.575) 11.725 1.621 ( -1.181 14.781 -4.376) 15.461 1.754 ( 3.574 1.220 -3.331) 5.036 2.189 ( 3.971 5.769 8.746) 11.205 2.456 ( 0.427 -2.792 9.850) 10.247 2.780 ( 1.576 -0.915 -2.111) 2.788 2.957 ( -4.192 2.309 -0.078) 4.786 3.156 ( 5.439 2.069 -0.060) 5.820 3.300 ( -0.207 -0.660 -1.946) 2.066 3.657 ( 1.738 -12.755 1.152) 12.924 4.309 ( -6.854 -1.335 -6.118) 9.284 ======================= Grid point 414 (151/231) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 3.699 6.205 -2.967) 7.809 1.505 ( 1.952 13.886 5.367) 15.015 1.774 ( 2.944 14.455 -3.112) 15.076 1.812 ( 6.150 -1.065 -7.195) 9.525 2.207 ( -0.814 -7.298 6.333) 9.696 2.518 ( 0.773 1.025 1.766) 2.184 2.815 ( 3.364 1.034 2.191) 4.146 2.923 ( -2.223 1.128 1.072) 2.714 3.245 ( 2.685 3.013 -1.277) 4.233 3.285 ( -1.005 0.603 -2.261) 2.547 3.595 ( 3.433 -9.581 1.318) 10.262 4.139 ( -8.818 -1.537 -4.204) 9.889 ======================= Grid point 415 (152/231) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 4.208 7.898 1.805) 9.130 1.658 ( -2.669 14.269 8.306) 16.725 1.903 ( 7.403 -2.140 -5.041) 9.208 1.966 ( 5.729 10.825 -1.921) 12.397 2.156 ( 3.661 -6.690 0.604) 7.650 2.436 ( -5.973 -4.594 -5.565) 9.367 2.895 ( 0.856 1.546 2.732) 3.254 2.911 ( 0.100 0.311 1.975) 2.002 3.265 ( -1.309 0.639 0.044) 1.458 3.309 ( 2.021 2.462 -1.302) 3.441 3.584 ( 0.591 -1.331 0.270) 1.481 3.990 ( -4.119 -3.365 -1.706) 5.586 ======================= Grid point 416 (153/231) ======================= q-point: ( 0.69 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -1.964 7.053 3.279) 8.022 1.751 ( -2.301 8.755 3.572) 9.732 1.927 ( 0.339 -4.520 3.010) 5.442 2.107 ( 1.278 -1.240 -0.421) 1.830 2.201 ( -0.466 8.386 -10.094) 13.131 2.362 ( 10.094 -1.564 -1.756) 10.364 2.888 ( -3.263 1.299 2.274) 4.184 2.909 ( -0.365 -2.748 0.864) 2.904 3.265 ( 0.482 0.558 1.057) 1.289 3.332 ( -0.340 -1.012 -0.552) 1.202 3.578 ( -4.103 6.711 -0.593) 7.889 3.938 ( 2.962 -5.689 0.075) 6.415 ======================= Grid point 417 (154/231) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -6.311 3.288 2.475) 7.535 1.751 ( -3.773 2.518 1.747) 4.861 1.856 ( -4.633 -6.197 3.643) 8.552 2.074 ( 0.275 3.596 -3.834) 5.264 2.301 ( 1.980 9.273 -7.619) 12.164 2.586 ( 11.778 2.263 0.993) 12.034 2.805 ( -5.593 -2.072 -0.701) 6.005 2.880 ( -1.341 -2.308 3.301) 4.245 3.285 ( -1.205 -0.958 0.364) 1.582 3.294 ( 1.155 -1.364 0.587) 1.882 3.578 ( -4.839 8.898 -0.862) 10.165 3.953 ( 5.181 -6.592 0.437) 8.396 ======================= Grid point 418 (155/231) ======================= q-point: (-0.15 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -5.121 0.549 2.618) 5.778 1.685 ( -8.280 -3.948 5.141) 10.515 1.754 ( -0.222 0.446 2.101) 2.160 2.117 ( -0.682 5.001 -3.875) 6.364 2.359 ( -2.602 7.539 -7.785) 11.145 2.660 ( -1.756 -5.656 -6.633) 8.893 2.763 ( 0.375 3.679 5.701) 6.795 2.841 ( -0.474 -3.486 3.720) 5.120 3.257 ( 0.438 -1.118 0.608) 1.346 3.326 ( 2.097 -0.216 0.263) 2.124 3.579 ( -4.093 7.317 -0.738) 8.417 3.983 ( 5.910 -5.951 -0.196) 8.389 ======================= Grid point 426 (156/231) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.000 4.567 -7.982) 9.196 1.250 ( 0.000 1.029 -11.863) 11.908 1.732 ( 0.000 13.046 -6.352) 14.511 1.830 ( -0.000 8.437 8.219) 11.779 2.227 ( -0.000 -0.634 8.786) 8.809 2.475 ( -0.000 2.998 11.655) 12.034 2.751 ( 0.000 -0.285 -3.292) 3.304 3.047 ( 0.000 0.473 -1.378) 1.457 3.080 ( -0.000 1.441 1.292) 1.935 3.290 ( 0.000 0.063 -2.611) 2.611 3.529 ( 0.000 -10.792 0.068) 10.792 4.332 ( 0.000 -2.191 -5.490) 5.911 ======================= Grid point 427 (157/231) ======================= q-point: ( 0.54 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 1.392 2.980 -4.657) 5.702 1.385 ( 12.868 1.452 -9.951) 16.332 1.841 ( -0.041 9.796 -1.426) 9.899 1.906 ( -2.827 9.679 5.896) 11.681 2.182 ( -1.711 -7.789 7.055) 10.647 2.561 ( -1.565 5.565 3.727) 6.878 2.775 ( 3.599 1.856 0.386) 4.068 2.974 ( -3.616 -1.149 0.567) 3.837 3.189 ( 6.561 1.186 -0.569) 6.691 3.292 ( 0.208 1.614 -2.516) 2.996 3.446 ( 1.647 -8.765 0.029) 8.918 4.244 ( -5.833 -1.851 -4.238) 7.444 ======================= Grid point 428 (158/231) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 7.687 4.550 0.760) 8.965 1.622 ( 16.511 1.026 -8.487) 18.592 1.894 ( -3.219 7.116 7.058) 10.527 1.963 ( 0.037 0.889 4.178) 4.271 2.127 ( -1.169 1.359 0.350) 1.826 2.508 ( -6.634 0.744 -4.588) 8.100 2.879 ( 3.498 2.423 2.112) 4.751 2.921 ( -1.212 -2.118 1.228) 2.732 3.281 ( 1.523 1.585 -2.187) 3.101 3.303 ( 0.312 1.535 0.432) 1.625 3.449 ( 7.701 -5.400 0.496) 9.418 4.096 ( -8.491 -0.675 -2.577) 8.899 ======================= Grid point 429 (159/231) ======================= q-point: ( 0.69 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 6.209 3.214 1.231) 7.099 1.823 ( 7.262 -2.407 -3.895) 8.585 1.922 ( -5.484 4.448 4.276) 8.255 2.033 ( 12.314 1.382 7.037) 14.250 2.122 ( -2.071 -1.249 -3.398) 4.171 2.406 ( -5.727 8.341 -5.670) 11.598 2.888 ( -0.259 -3.799 1.538) 4.107 2.925 ( 0.177 0.531 -0.083) 0.566 3.277 ( -0.841 0.782 -0.059) 1.150 3.326 ( 0.034 -0.559 -0.039) 0.561 3.569 ( 8.370 -0.477 0.346) 8.390 3.949 ( -7.392 -0.149 -1.050) 7.468 ======================= Grid point 430 (160/231) ======================= q-point: ( 0.77 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -1.424 -1.050 0.801) 1.942 1.848 ( -1.876 -2.855 -0.712) 3.490 1.870 ( -2.282 0.562 2.189) 3.212 2.043 ( -0.366 -2.055 -1.228) 2.422 2.322 ( 11.209 7.005 0.243) 13.220 2.457 ( 1.812 9.887 -1.982) 10.245 2.833 ( -1.855 -4.999 0.711) 5.380 2.907 ( -2.060 -0.945 0.162) 2.272 3.277 ( -0.028 0.332 0.208) 0.393 3.294 ( -1.374 -2.245 -0.085) 2.633 3.696 ( 3.363 5.111 -0.066) 6.118 3.843 ( -2.533 -3.839 -0.043) 4.600 ======================= Grid point 431 (161/231) ======================= q-point: (-0.15 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -4.642 -2.461 1.890) 5.583 1.754 ( -3.437 -4.906 1.190) 6.107 1.833 ( -5.319 3.237 3.778) 7.283 2.085 ( 5.042 -0.025 -2.468) 5.613 2.458 ( -1.316 9.738 -6.120) 11.577 2.607 ( 3.050 -1.072 -2.332) 3.986 2.756 ( 0.491 -1.414 1.446) 2.081 2.848 ( -2.057 -3.358 3.038) 4.974 3.259 ( -1.181 -0.253 0.397) 1.272 3.290 ( 1.872 -0.332 0.351) 1.934 3.707 ( -5.925 1.212 -0.378) 6.060 3.847 ( 5.952 -0.997 -0.088) 6.036 ======================= Grid point 440 (162/231) ======================= q-point: ( 0.54 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 -1.584 -7.033) 7.209 1.247 ( 0.000 3.818 -3.726) 5.335 1.905 ( -0.000 1.706 2.027) 2.650 2.026 ( -0.000 6.457 4.384) 7.804 2.157 ( -0.000 -1.783 2.786) 3.308 2.683 ( -0.000 7.898 4.717) 9.199 2.736 ( 0.000 0.664 -2.276) 2.371 2.998 ( -0.000 -4.686 0.455) 4.708 3.109 ( -0.000 0.826 0.538) 0.986 3.304 ( 0.000 2.545 -1.524) 2.966 3.371 ( 0.000 -4.810 -1.475) 5.031 4.262 ( 0.000 -1.929 -3.539) 4.031 ======================= Grid point 441 (163/231) ======================= q-point: ( 0.62 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 6.204 0.725 -0.846) 6.304 1.375 ( 10.957 2.991 -2.301) 11.588 1.887 ( 0.734 -7.410 6.872) 10.132 2.066 ( -2.093 4.034 1.792) 4.885 2.181 ( -0.998 6.508 -2.558) 7.064 2.637 ( -6.692 3.293 -1.999) 7.722 2.828 ( 4.440 0.537 -1.160) 4.620 2.930 ( -2.026 -2.727 2.900) 4.467 3.195 ( 7.687 -0.225 -0.064) 7.691 3.316 ( -0.602 -0.685 -0.170) 0.928 3.347 ( 1.059 0.637 -0.857) 1.504 4.196 ( -4.778 -0.711 -2.373) 5.382 ======================= Grid point 442 (164/231) ======================= q-point: ( 0.69 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 9.246 -0.504 -0.882) 9.302 1.627 ( 13.345 3.300 -0.850) 13.774 1.874 ( 4.280 -5.482 8.291) 10.821 2.040 ( -3.118 -1.575 -2.292) 4.178 2.194 ( -3.521 5.198 -0.549) 6.302 2.576 ( -5.271 8.187 -2.199) 9.983 2.842 ( 0.999 -4.812 -0.961) 5.008 2.915 ( 0.446 -0.591 0.910) 1.173 3.297 ( -0.103 -0.862 0.019) 0.869 3.308 ( 2.653 0.820 -0.920) 2.925 3.406 ( 7.161 -0.210 1.035) 7.239 4.085 ( -7.541 0.780 -1.171) 7.671 ======================= Grid point 443 (165/231) ======================= q-point: (-0.23 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 6.158 -3.686 -2.270) 7.527 1.766 ( 4.533 -1.580 -1.899) 5.163 1.898 ( -4.188 -6.358 -4.855) 9.030 2.036 ( 7.086 1.060 3.879) 8.147 2.230 ( 3.371 6.554 7.887) 10.795 2.596 ( -3.549 9.965 -1.101) 10.635 2.796 ( 0.076 -5.606 1.027) 5.699 2.907 ( -0.268 -1.594 -2.636) 3.092 3.287 ( -0.401 -1.480 -0.220) 1.549 3.300 ( -1.741 0.571 -0.701) 1.962 3.570 ( 10.342 0.191 0.736) 10.370 3.956 ( -8.444 0.983 -0.344) 8.508 ======================= Grid point 454 (166/231) ======================= q-point: ( 0.62 0.62 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.000 2.070 3.022) 3.663 1.316 ( -0.000 3.729 2.112) 4.285 1.823 ( -0.000 -7.607 6.679) 10.123 2.094 ( 0.000 -0.541 -2.615) 2.670 2.255 ( 0.000 7.061 -3.273) 7.783 2.731 ( 0.000 -1.720 -6.896) 7.107 2.760 ( -0.000 2.127 1.186) 2.435 2.938 ( -0.000 -2.683 4.426) 5.175 3.116 ( 0.000 -0.202 -0.510) 0.548 3.311 ( 0.000 -0.123 -1.401) 1.407 3.361 ( -0.000 2.170 1.556) 2.670 4.227 ( 0.000 0.288 -1.695) 1.719 ======================= Grid point 455 (167/231) ======================= q-point: (-0.31 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 3.541 1.975 3.128) 5.121 1.468 ( 10.795 4.925 4.865) 12.824 1.798 ( 1.937 -4.036 6.592) 7.968 2.036 ( -2.492 -5.296 -6.086) 8.444 2.280 ( -1.438 2.770 -1.854) 3.630 2.682 ( -1.046 2.491 -6.209) 6.771 2.788 ( 0.107 -0.641 0.717) 0.968 2.908 ( -0.823 -2.860 2.664) 3.994 3.179 ( 7.133 -1.057 -0.533) 7.230 3.313 ( 0.173 1.666 -1.440) 2.209 3.380 ( -0.403 0.595 2.527) 2.628 4.196 ( -4.376 1.718 -0.913) 4.789 ======================= Grid point 456 (168/231) ======================= q-point: (-0.23 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 5.113 -1.046 0.090) 5.219 1.680 ( 5.742 1.503 -0.991) 6.018 1.871 ( -3.014 -9.490 -5.774) 11.510 1.909 ( 8.767 2.730 8.790) 12.711 2.279 ( 0.043 0.902 1.818) 2.030 2.702 ( 0.507 3.674 -3.401) 5.032 2.752 ( -1.770 -3.393 1.533) 4.123 2.886 ( -0.082 -1.549 -0.905) 1.796 3.264 ( 2.389 -0.835 -1.079) 2.751 3.340 ( -1.301 2.074 -0.419) 2.484 3.414 ( 7.289 0.044 1.653) 7.474 4.108 ( -7.840 1.950 -0.316) 8.086 ======================= Grid point 468 (169/231) ======================= q-point: (-0.31 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.000 7.171 7.301) 10.234 1.413 ( -0.000 3.195 6.837) 7.547 1.776 ( -0.000 -0.801 5.530) 5.588 1.980 ( 0.000 -7.373 -7.707) 10.666 2.271 ( 0.000 -4.258 -3.370) 5.430 2.665 ( 0.000 0.578 -8.721) 8.740 2.815 ( -0.000 1.551 3.092) 3.459 2.895 ( -0.000 -3.077 2.847) 4.192 3.097 ( 0.000 -0.994 -1.390) 1.709 3.323 ( 0.000 1.696 -1.067) 2.004 3.401 ( -0.000 0.508 2.763) 2.809 4.256 ( 0.000 3.190 -0.632) 3.252 ======================= Grid point 469 (170/231) ======================= q-point: (-0.23 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -2.868 3.888 4.814) 6.820 1.581 ( 8.271 2.125 2.628) 8.935 1.811 ( -0.476 -3.784 0.021) 3.814 1.856 ( 1.312 -2.623 0.274) 2.946 2.228 ( 2.541 -5.493 -1.879) 6.337 2.644 ( 2.240 -4.789 -4.908) 7.214 2.799 ( -3.600 0.013 2.705) 4.503 2.884 ( -0.596 0.678 -0.254) 0.938 3.165 ( 7.663 0.653 -1.168) 7.779 3.346 ( 1.469 1.660 -0.282) 2.235 3.397 ( -1.857 0.436 1.785) 2.612 4.246 ( -5.050 3.627 -0.497) 6.238 ======================= Grid point 482 (171/231) ======================= q-point: (-0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.000 3.700 -0.372) 3.719 1.497 ( -0.000 -1.156 7.293) 7.384 1.755 ( 0.000 -8.384 -7.522) 11.264 1.844 ( -0.000 2.961 5.742) 6.460 2.139 ( 0.000 -3.570 -1.943) 4.065 2.526 ( 0.000 -13.030 0.107) 13.030 2.839 ( -0.000 -0.777 1.707) 1.876 2.944 ( 0.000 7.093 -1.439) 7.237 3.068 ( 0.000 -1.003 -1.042) 1.446 3.345 ( 0.000 0.370 -0.049) 0.373 3.430 ( -0.000 2.264 0.704) 2.371 4.330 ( 0.000 4.561 -0.916) 4.652 ======================= Grid point 553 (172/231) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -0.000 0.000 16.772) 16.772 0.501 ( -0.000 0.000 16.772) 16.772 0.753 ( -0.000 0.000 27.071) 27.071 1.803 ( 0.000 -0.000 -7.788) 7.788 1.803 ( 0.000 -0.000 -7.788) 7.788 2.791 ( -0.000 0.000 2.955) 2.955 2.791 ( -0.000 0.000 2.955) 2.955 2.813 ( 0.000 -0.000 -18.016) 18.016 3.022 ( 0.000 -0.000 -0.548) 0.548 3.022 ( 0.000 -0.000 -0.548) 0.548 3.660 ( -0.000 0.000 9.795) 9.795 4.670 ( 0.000 -0.000 -0.833) 0.833 ======================= Grid point 554 (173/231) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.043 0.025 14.889) 14.889 0.593 ( 1.059 0.612 19.319) 19.358 1.042 ( 13.812 7.974 11.783) 19.829 1.751 ( 1.459 0.842 -5.140) 5.409 1.851 ( 3.165 1.827 -6.817) 7.735 2.557 ( -3.335 -1.926 -8.618) 9.439 2.748 ( -2.619 -1.512 2.391) 3.855 2.910 ( 6.249 3.608 3.131) 7.865 3.046 ( 1.117 0.645 -0.125) 1.296 3.333 ( 6.412 3.702 -5.494) 9.220 3.883 ( 14.090 8.135 -5.133) 17.061 4.534 ( -10.768 -6.217 -0.517) 12.445 ======================= Grid point 555 (174/231) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 6.466 3.733 8.953) 11.658 0.708 ( 4.290 2.477 13.117) 14.021 1.289 ( 7.723 4.459 -7.960) 11.953 1.903 ( 3.060 1.766 -5.152) 6.247 1.907 ( 11.923 6.884 7.845) 15.846 2.542 ( 3.012 1.739 -7.775) 8.517 2.698 ( -2.137 -1.234 1.530) 2.903 3.046 ( 4.181 2.414 2.643) 5.504 3.068 ( 0.827 0.478 0.140) 0.966 3.354 ( -1.895 -1.094 0.633) 2.278 4.084 ( 3.405 1.966 -1.677) 4.275 4.244 ( -12.097 -6.984 -5.784) 15.119 ======================= Grid point 556 (175/231) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 10.019 5.785 3.450) 12.073 0.847 ( 5.618 3.244 4.246) 7.753 1.426 ( 8.070 4.659 -7.536) 11.985 1.955 ( 2.621 1.513 -2.584) 3.979 2.235 ( 12.939 7.471 8.007) 16.951 2.618 ( 4.847 2.798 -3.388) 6.542 2.671 ( -0.429 -0.248 0.381) 0.625 3.085 ( 0.628 0.362 0.278) 0.777 3.091 ( -0.590 -0.340 -0.155) 0.699 3.281 ( -4.397 -2.539 0.517) 5.103 3.854 ( -15.655 -9.038 1.190) 18.115 4.192 ( 2.126 1.227 -5.364) 5.899 ======================= Grid point 557 (176/231) ======================= q-point: ( 0.54 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 6.638 3.833 -0.753) 7.702 1.042 ( 10.325 5.961 -0.597) 11.937 1.620 ( 10.237 5.910 -1.316) 11.894 2.001 ( 1.596 0.922 0.871) 2.039 2.452 ( 3.584 2.069 0.206) 4.143 2.684 ( 1.706 0.985 -1.045) 2.230 2.707 ( 1.455 0.840 2.623) 3.115 3.017 ( -4.450 -2.569 -1.745) 5.427 3.098 ( 0.416 0.240 0.481) 0.680 3.217 ( 0.372 0.215 -0.399) 0.586 3.545 ( -11.222 -6.479 0.035) 12.959 4.207 ( 0.198 0.114 -1.495) 1.513 ======================= Grid point 558 (177/231) ======================= q-point: ( 0.62 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.641 3.834 -4.042) 8.669 1.249 ( 8.490 4.902 -3.814) 10.519 1.860 ( 10.229 5.906 2.059) 11.990 2.025 ( -0.430 -0.248 4.515) 4.543 2.352 ( -9.946 -5.742 -7.457) 13.694 2.659 ( -4.961 -2.864 6.453) 8.629 2.736 ( 3.196 1.845 -2.354) 4.377 2.990 ( 1.060 0.612 1.171) 1.694 3.104 ( -0.092 -0.053 0.855) 0.861 3.293 ( 4.660 2.691 -0.830) 5.445 3.361 ( -4.710 -2.719 -0.844) 5.504 4.199 ( -0.495 -0.286 0.135) 0.587 ======================= Grid point 559 (178/231) ======================= q-point: ( 0.69 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 5.515 3.184 -7.070) 9.516 1.396 ( 6.013 3.472 -6.373) 9.424 1.960 ( -4.473 -2.582 -7.349) 8.983 2.000 ( -3.581 -2.068 7.302) 8.392 2.207 ( 3.137 1.811 0.926) 3.739 2.564 ( -4.932 -2.848 11.085) 12.462 2.802 ( 3.041 1.756 -3.034) 4.641 2.997 ( -1.197 -0.691 -1.939) 2.381 3.098 ( -0.718 -0.414 1.326) 1.564 3.283 ( -0.528 -0.305 1.448) 1.571 3.404 ( 3.137 1.811 -2.694) 4.515 4.200 ( 0.793 0.458 1.037) 1.384 ======================= Grid point 560 (179/231) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 4.860 2.806 -6.055) 8.256 1.482 ( 3.641 2.102 -8.160) 9.179 1.843 ( -1.161 -0.670 -9.035) 9.134 1.904 ( -7.078 -4.086 8.824) 12.027 2.234 ( -4.151 -2.397 4.520) 6.588 2.584 ( 3.072 1.773 9.094) 9.761 2.842 ( 1.193 0.689 -2.821) 3.140 2.922 ( -3.689 -2.130 -3.062) 5.246 3.083 ( -0.897 -0.518 1.512) 1.832 3.311 ( 1.903 1.099 1.517) 2.670 3.425 ( -0.042 -0.024 -2.362) 2.362 4.247 ( 2.942 1.699 1.289) 3.634 ======================= Grid point 567 (180/231) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.000 5.966 13.575) 14.828 0.746 ( -0.000 8.740 11.795) 14.680 1.051 ( -0.000 11.770 17.401) 21.008 1.689 ( 0.000 -2.890 -7.452) 7.993 1.842 ( 0.000 4.477 -6.682) 8.043 2.533 ( 0.000 -4.630 -8.220) 9.435 2.825 ( -0.000 -0.330 1.855) 1.884 2.834 ( -0.000 3.887 3.069) 4.952 3.004 ( 0.000 -0.025 -0.149) 0.151 3.322 ( 0.000 7.756 -5.022) 9.240 3.878 ( 0.000 13.264 -2.416) 13.482 4.562 ( 0.000 -8.134 -1.811) 8.333 ======================= Grid point 568 (181/231) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.341 12.057 6.993) 13.942 0.828 ( -3.367 9.868 14.818) 18.119 1.225 ( 2.746 7.603 -3.195) 8.692 1.750 ( 10.443 0.952 -1.040) 10.538 1.889 ( 2.901 5.060 -1.643) 6.060 2.493 ( 0.775 0.844 -6.363) 6.465 2.773 ( -4.542 1.856 1.740) 5.206 2.928 ( 5.300 -2.104 0.328) 5.712 3.072 ( 4.307 2.509 1.981) 5.364 3.357 ( 0.215 -0.166 -0.747) 0.795 4.009 ( 4.783 3.270 -2.616) 6.358 4.382 ( -10.521 -6.321 -4.288) 13.001 ======================= Grid point 569 (182/231) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 2.444 13.019 1.367) 13.317 0.914 ( -3.351 10.470 12.515) 16.657 1.330 ( 6.277 6.544 -8.876) 12.689 1.884 ( 5.948 0.111 -7.074) 9.243 2.115 ( 12.105 7.788 8.897) 16.922 2.523 ( 3.312 0.038 -1.904) 3.821 2.739 ( -2.682 4.221 -0.470) 5.023 2.967 ( 3.926 -5.498 -0.824) 6.806 3.154 ( 0.911 3.129 1.557) 3.612 3.323 ( -2.651 -2.230 0.243) 3.473 4.004 ( -7.135 -10.399 4.083) 13.256 4.163 ( -3.982 2.187 -8.741) 9.851 ======================= Grid point 570 (183/231) ======================= q-point: ( 0.54 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 2.318 8.588 0.699) 8.922 1.035 ( 1.995 14.059 5.563) 15.250 1.520 ( 9.093 8.457 -2.880) 12.748 1.958 ( 4.649 0.573 -4.267) 6.336 2.359 ( 7.832 0.932 1.690) 8.066 2.588 ( 4.689 -1.858 2.337) 5.559 2.768 ( -0.376 6.314 -0.689) 6.363 2.950 ( 1.717 -6.523 -0.791) 6.792 3.182 ( -1.523 4.053 -0.132) 4.332 3.242 ( -3.626 -1.251 -0.319) 3.849 3.712 ( -14.453 -5.737 0.057) 15.550 4.160 ( 2.466 -2.667 -1.730) 4.023 ======================= Grid point 571 (184/231) ======================= q-point: ( 0.62 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 1.927 7.657 1.684) 8.073 1.233 ( 3.929 13.249 -1.050) 13.859 1.765 ( 9.913 8.687 1.282) 13.242 2.018 ( 2.415 0.165 0.409) 2.455 2.386 ( -2.302 -6.149 -5.309) 8.443 2.596 ( 2.259 -6.434 -1.359) 6.954 2.796 ( -2.696 3.881 1.766) 5.045 2.946 ( 2.671 -1.825 2.083) 3.848 3.177 ( -2.870 4.567 -0.046) 5.394 3.251 ( 3.180 3.592 -0.500) 4.823 3.458 ( -10.487 -2.474 -0.405) 10.782 4.163 ( 2.150 -4.193 0.420) 4.731 ======================= Grid point 572 (185/231) ======================= q-point: ( 0.69 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 1.739 5.520 -1.570) 5.997 1.403 ( 2.191 12.332 -4.360) 13.263 1.972 ( 1.847 2.871 -0.991) 3.555 2.040 ( 0.159 -0.446 4.105) 4.132 2.192 ( -4.160 -4.257 -4.823) 7.661 2.600 ( 2.700 -4.373 3.279) 6.097 2.787 ( -1.723 2.126 1.761) 3.254 2.967 ( 1.015 -1.881 -0.733) 2.259 3.186 ( -3.048 6.073 0.889) 6.853 3.313 ( -4.453 -1.016 0.435) 4.588 3.355 ( 4.019 2.880 -1.855) 5.281 4.162 ( 2.336 -3.711 1.097) 4.520 ======================= Grid point 573 (186/231) ======================= q-point: (-0.23 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 2.181 2.458 -4.667) 5.707 1.517 ( -0.160 10.933 -5.645) 12.306 1.870 ( -5.178 0.263 -9.046) 10.427 1.973 ( -4.641 -5.705 7.449) 10.468 2.260 ( 3.017 1.402 2.447) 4.130 2.610 ( -0.291 1.283 9.215) 9.309 2.805 ( 1.972 0.106 -2.567) 3.239 2.930 ( -1.886 -3.269 -1.995) 4.269 3.174 ( -4.999 5.704 0.600) 7.608 3.299 ( 1.501 1.019 1.674) 2.468 3.404 ( 1.040 -0.107 -2.654) 2.852 4.186 ( 3.936 -2.638 1.122) 4.869 ======================= Grid point 581 (187/231) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.000 15.407 4.734) 16.118 0.958 ( -0.000 8.153 2.014) 8.399 1.338 ( 0.000 10.899 -0.905) 10.937 1.630 ( 0.000 0.466 -1.094) 1.189 1.906 ( -0.000 5.393 1.536) 5.607 2.490 ( 0.000 2.463 -3.320) 4.133 2.802 ( 0.000 -1.810 -1.032) 2.083 2.943 ( -0.000 4.076 3.553) 5.407 3.021 ( -0.000 1.180 1.301) 1.756 3.350 ( 0.000 -1.076 -0.209) 1.096 3.969 ( -0.000 -4.009 0.347) 4.024 4.406 ( 0.000 -3.510 -7.439) 8.225 ======================= Grid point 582 (188/231) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -2.225 11.760 -3.004) 12.340 1.101 ( 2.724 11.090 5.449) 12.653 1.350 ( -3.488 10.588 -6.315) 12.812 1.732 ( 7.168 -0.042 -5.473) 9.018 2.057 ( 7.541 8.766 9.350) 14.870 2.508 ( -0.123 1.584 1.039) 1.898 2.793 ( 0.616 -0.636 -1.548) 1.784 2.910 ( -3.038 1.146 0.186) 3.252 3.129 ( 5.244 1.501 2.227) 5.891 3.328 ( -0.744 -2.182 -0.225) 2.317 3.916 ( 1.891 -11.687 2.821) 12.171 4.290 ( -7.968 0.407 -8.552) 11.696 ======================= Grid point 583 (189/231) ======================= q-point: ( 0.54 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 2.194 9.403 -4.167) 10.516 1.243 ( -2.480 14.636 9.621) 17.690 1.479 ( 5.655 12.976 -4.182) 14.759 1.818 ( 7.503 -1.500 -8.540) 11.467 2.273 ( 5.229 2.740 5.199) 7.866 2.532 ( 1.857 -0.480 5.124) 5.471 2.812 ( 1.678 1.917 -0.973) 2.727 2.886 ( -0.647 -0.055 -1.077) 1.258 3.204 ( 1.721 1.398 1.139) 2.493 3.281 ( -2.208 -1.295 -1.748) 3.100 3.807 ( -2.902 -11.370 2.468) 11.991 4.143 ( -5.839 -0.032 -5.384) 7.942 ======================= Grid point 584 (190/231) ======================= q-point: ( 0.62 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 3.120 9.707 -0.205) 10.198 1.380 ( -2.520 16.364 7.888) 18.340 1.713 ( 7.892 12.078 -0.960) 14.460 1.918 ( 8.433 -1.042 -7.158) 11.110 2.305 ( 1.416 -6.068 0.851) 6.289 2.532 ( -1.524 -5.300 -1.306) 5.667 2.867 ( -0.606 3.462 1.065) 3.673 2.894 ( 2.812 0.243 1.934) 3.421 3.240 ( -1.040 1.478 -0.701) 1.938 3.247 ( 1.062 2.920 -0.532) 3.152 3.626 ( -9.499 -3.129 -0.200) 10.003 4.073 ( 1.077 -5.080 -0.601) 5.227 ======================= Grid point 585 (191/231) ======================= q-point: ( 0.69 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.946 9.465 2.227) 9.769 1.518 ( -1.083 14.978 2.149) 15.170 1.954 ( 7.072 9.709 0.084) 12.012 2.003 ( 3.603 -1.890 -0.301) 4.080 2.213 ( -4.861 -6.286 -7.183) 10.712 2.456 ( 4.781 -7.001 -0.001) 8.478 2.867 ( -2.768 1.938 2.790) 4.382 2.938 ( 1.007 -0.537 0.079) 1.144 3.249 ( 0.039 2.122 1.415) 2.550 3.316 ( 2.638 2.351 -1.228) 3.740 3.462 ( -9.376 3.847 -0.703) 10.159 4.060 ( 3.698 -6.436 0.962) 7.485 ======================= Grid point 586 (192/231) ======================= q-point: ( 0.77 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -4.259 7.060 1.328) 8.351 1.631 ( -1.526 11.519 -1.488) 11.715 1.946 ( -4.975 -0.065 -5.100) 7.125 2.015 ( -5.092 -3.570 0.449) 6.235 2.190 ( 7.055 2.357 0.611) 7.463 2.562 ( 9.416 -0.363 1.127) 9.490 2.826 ( -4.258 0.123 2.292) 4.837 2.923 ( -0.827 -1.852 -0.711) 2.149 3.287 ( 1.648 0.991 1.646) 2.531 3.309 ( -3.740 1.253 -0.586) 3.987 3.417 ( -2.884 5.985 -1.374) 6.784 4.075 ( 4.664 -5.718 1.010) 7.448 ======================= Grid point 595 (193/231) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 6.071 -7.475) 9.629 1.115 ( 0.000 10.063 -5.075) 11.270 1.468 ( 0.000 10.008 -11.056) 14.913 1.714 ( -0.000 5.842 7.165) 9.245 2.111 ( -0.000 10.351 10.883) 15.019 2.534 ( -0.000 0.440 4.440) 4.462 2.757 ( 0.000 -1.370 -2.848) 3.160 3.011 ( -0.000 1.608 1.040) 1.915 3.057 ( -0.000 1.409 1.537) 2.085 3.310 ( 0.000 -2.328 -0.761) 2.449 3.780 ( -0.000 -13.663 1.891) 13.793 4.334 ( 0.000 -0.123 -8.129) 8.129 ======================= Grid point 596 (194/231) ======================= q-point: ( 0.54 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.306 6.204 -6.827) 9.230 1.283 ( 9.793 6.308 -6.876) 13.527 1.568 ( 1.342 14.520 -6.099) 15.806 1.770 ( -2.594 5.708 5.710) 8.480 2.266 ( 2.295 4.691 7.795) 9.383 2.538 ( -0.629 -1.059 7.679) 7.777 2.761 ( 2.678 -0.471 -1.789) 3.255 2.952 ( -4.185 2.600 -0.776) 4.988 3.160 ( 5.196 1.044 0.756) 5.354 3.281 ( -0.464 -1.493 -2.188) 2.689 3.671 ( 2.233 -13.509 1.820) 13.813 4.251 ( -6.417 -0.199 -6.359) 9.036 ======================= Grid point 597 (195/231) ======================= q-point: ( 0.62 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 5.474 7.746 -1.480) 9.600 1.516 ( 10.813 8.423 -3.375) 14.116 1.740 ( 4.001 13.564 -3.958) 14.685 1.792 ( -1.968 5.208 3.213) 6.428 2.264 ( -2.004 -6.345 5.523) 8.648 2.524 ( -2.485 -2.575 -0.090) 3.580 2.838 ( 4.612 2.040 2.831) 5.783 2.925 ( -1.862 1.969 -0.510) 2.758 3.236 ( 2.443 2.135 -0.621) 3.303 3.265 ( -0.313 1.079 -2.002) 2.296 3.608 ( 3.245 -10.017 1.522) 10.639 4.103 ( -7.791 -0.937 -3.497) 8.591 ======================= Grid point 598 (196/231) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 4.972 8.611 0.671) 9.966 1.735 ( -2.212 14.292 7.680) 16.375 1.841 ( 9.464 -1.305 -7.195) 11.960 1.953 ( 6.150 11.739 -0.814) 13.277 2.174 ( -1.164 -7.119 1.855) 7.448 2.395 ( -5.409 -6.403 -2.787) 8.833 2.911 ( 0.280 0.751 0.912) 1.214 2.923 ( 0.497 0.611 0.743) 1.083 3.266 ( -0.268 0.668 0.083) 0.725 3.300 ( 1.925 2.889 -0.562) 3.517 3.586 ( -0.171 -1.187 0.126) 1.206 3.979 ( -2.876 -3.584 -0.637) 4.640 ======================= Grid point 599 (197/231) ======================= q-point: ( 0.77 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -1.294 7.033 1.322) 7.272 1.785 ( -4.815 8.108 4.055) 10.265 1.942 ( 2.892 -4.006 -0.019) 4.940 2.104 ( -2.984 -2.503 -0.838) 3.984 2.112 ( 1.475 9.511 -8.213) 12.653 2.367 ( 10.932 -0.850 2.665) 11.284 2.897 ( -3.159 -1.075 -0.218) 3.344 2.919 ( -0.147 -0.652 1.099) 1.287 3.274 ( 0.755 0.148 0.720) 1.054 3.327 ( -0.354 -0.532 -0.389) 0.748 3.573 ( -4.397 6.848 -0.533) 8.156 3.941 ( 3.390 -5.977 0.642) 6.901 ======================= Grid point 609 (198/231) ======================= q-point: ( 0.54 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 5.658 -6.911) 8.931 1.144 ( 0.000 1.155 -10.952) 11.013 1.679 ( 0.000 14.834 -5.099) 15.686 1.901 ( -0.000 7.696 7.226) 10.556 2.309 ( -0.000 -1.173 8.917) 8.994 2.575 ( -0.000 2.407 10.225) 10.504 2.722 ( 0.000 -0.229 -3.094) 3.102 3.032 ( 0.000 0.696 -1.797) 1.927 3.091 ( -0.000 1.229 0.968) 1.564 3.265 ( 0.000 -0.442 -2.774) 2.809 3.532 ( -0.000 -11.567 0.483) 11.577 4.281 ( 0.000 -1.102 -5.526) 5.635 ======================= Grid point 610 (199/231) ======================= q-point: ( 0.62 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 3.835 4.424 -2.892) 6.530 1.301 ( 12.321 3.112 -8.065) 15.051 1.815 ( 1.305 12.992 -3.485) 13.515 1.963 ( -3.210 7.653 5.811) 10.131 2.254 ( -2.386 -9.200 8.293) 12.614 2.582 ( -5.081 1.804 1.080) 5.499 2.786 ( 5.385 2.821 1.822) 6.346 2.974 ( -3.208 -0.469 -0.614) 3.300 3.183 ( 5.857 1.089 -0.616) 5.989 3.270 ( 0.565 2.486 -2.200) 3.368 3.448 ( 2.322 -9.564 0.478) 9.853 4.206 ( -5.469 -0.974 -3.857) 6.762 ======================= Grid point 611 (200/231) ======================= q-point: ( 0.69 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 8.430 4.637 -0.327) 9.627 1.555 ( 15.758 3.144 -5.857) 17.103 1.945 ( 1.268 8.860 3.192) 9.503 1.988 ( -2.284 4.753 2.068) 5.664 2.154 ( -2.190 -5.712 5.248) 8.060 2.471 ( -8.039 0.481 -3.097) 8.628 2.884 ( 3.138 0.224 -0.773) 3.239 2.932 ( -0.994 -0.684 1.127) 1.651 3.263 ( 1.746 1.492 -1.777) 2.904 3.308 ( 0.547 2.677 0.630) 2.804 3.455 ( 7.912 -5.895 0.741) 9.894 4.074 ( -7.953 -0.166 -2.030) 8.210 ======================= Grid point 623 (201/231) ======================= q-point: ( 0.62 0.62 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 1.837 -3.099) 3.603 1.225 ( 0.000 5.868 -1.256) 6.001 1.905 ( 0.000 8.312 -1.696) 8.483 2.054 ( -0.000 4.175 1.510) 4.440 2.204 ( -0.000 -8.806 7.102) 11.313 2.711 ( -0.000 3.410 1.247) 3.631 2.721 ( 0.000 1.663 -0.835) 1.861 2.999 ( 0.000 -2.621 -0.060) 2.622 3.112 ( -0.000 0.513 0.053) 0.516 3.292 ( 0.000 4.254 -0.889) 4.346 3.361 ( 0.000 -5.729 -0.817) 5.787 4.231 ( 0.000 -1.097 -3.082) 3.271 ======================= Grid point 624 (202/231) ======================= q-point: (-0.31 -0.38 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 5.907 2.265 -0.005) 6.327 1.373 ( 10.058 6.058 1.769) 11.873 1.944 ( 1.268 -3.649 5.101) 6.399 2.067 ( -1.357 1.249 -1.555) 2.413 2.168 ( -1.253 2.155 0.222) 2.502 2.621 ( -6.907 2.620 -1.675) 7.574 2.809 ( 4.015 -1.284 -2.664) 4.986 2.954 ( -1.967 -1.063 2.125) 3.085 3.192 ( 7.263 0.153 -0.506) 7.282 3.315 ( 0.063 -3.036 -0.085) 3.037 3.344 ( 1.118 3.461 0.405) 3.659 4.176 ( -4.568 -0.071 -1.974) 4.977 ======================= Grid point 637 (203/231) ======================= q-point: (-0.31 -0.31 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.000 4.755 5.810) 7.508 1.346 ( -0.000 5.472 4.413) 7.030 1.890 ( -0.000 -7.821 7.743) 11.005 2.058 ( 0.000 -2.596 -5.293) 5.895 2.226 ( 0.000 6.479 -2.876) 7.088 2.657 ( 0.000 -4.058 -9.230) 10.083 2.776 ( -0.000 3.074 2.402) 3.901 2.974 ( -0.000 -2.180 3.236) 3.902 3.109 ( 0.000 -0.542 -0.976) 1.116 3.297 ( 0.000 -0.305 -1.571) 1.601 3.380 ( -0.000 3.200 2.472) 4.044 4.212 ( 0.000 0.845 -1.546) 1.762 ======================= Grid point 736 (204/231) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -0.000 0.000 14.421) 14.421 0.645 ( -0.000 0.000 14.421) 14.421 0.992 ( -0.000 0.000 24.910) 24.910 1.729 ( 0.000 -0.000 -8.220) 8.220 1.729 ( 0.000 -0.000 -8.220) 8.220 2.650 ( 0.000 -0.000 -17.501) 17.501 2.817 ( -0.000 0.000 2.769) 2.769 2.817 ( -0.000 0.000 2.769) 2.769 3.016 ( 0.000 -0.000 -0.657) 0.657 3.016 ( 0.000 -0.000 -0.657) 0.657 3.737 ( -0.000 0.000 7.065) 7.065 4.663 ( 0.000 -0.000 -0.679) 0.679 ======================= Grid point 737 (205/231) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -1.155 -0.667 14.299) 14.361 0.764 ( 1.964 1.134 17.445) 17.591 1.122 ( 3.957 2.284 5.261) 6.968 1.727 ( 6.074 3.507 0.143) 7.015 1.781 ( 3.706 2.140 -8.164) 9.218 2.471 ( -2.928 -1.690 -9.965) 10.523 2.772 ( -2.868 -1.656 2.758) 4.310 2.935 ( 6.497 3.751 2.147) 7.803 3.043 ( 1.289 0.744 -0.584) 1.599 3.277 ( 10.333 5.966 -6.080) 13.391 3.862 ( 9.052 5.226 -0.349) 10.458 4.530 ( -10.916 -6.302 -0.338) 12.609 ======================= Grid point 738 (206/231) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 4.006 2.313 10.986) 11.920 0.844 ( 0.396 0.229 15.967) 15.973 1.202 ( 6.259 3.614 -10.475) 12.726 1.845 ( 4.048 2.337 -7.323) 8.687 1.984 ( 13.405 7.739 8.111) 17.475 2.467 ( 4.091 2.362 -8.181) 9.447 2.717 ( -2.545 -1.470 2.429) 3.813 3.063 ( 3.586 2.071 0.751) 4.209 3.067 ( 0.967 0.558 -0.442) 1.201 3.355 ( -0.773 -0.446 -0.372) 0.966 4.055 ( 7.439 4.295 -4.098) 9.517 4.220 ( -15.759 -9.099 0.209) 18.198 ======================= Grid point 739 (207/231) ======================= q-point: ( 0.54 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 7.723 4.459 6.465) 11.014 0.904 ( 2.427 1.401 7.893) 8.375 1.371 ( 10.375 5.990 -4.311) 12.732 1.918 ( 4.150 2.396 -5.482) 7.281 2.288 ( 10.756 6.210 2.876) 12.749 2.582 ( 7.350 4.244 -3.572) 9.209 2.681 ( -1.067 -0.616 1.847) 2.220 3.083 ( -1.665 -0.961 -1.795) 2.630 3.085 ( 0.774 0.447 -0.293) 0.940 3.288 ( -4.414 -2.548 0.857) 5.169 3.852 ( -15.637 -9.028 -1.556) 18.124 4.169 ( 3.016 1.741 0.531) 3.523 ======================= Grid point 740 (208/231) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 4.479 2.586 3.771) 6.401 1.050 ( 8.397 4.848 2.314) 9.968 1.620 ( 11.830 6.830 1.125) 13.707 1.994 ( 3.576 2.064 -2.375) 4.763 2.435 ( 1.122 0.648 -3.893) 4.103 2.683 ( 0.857 0.495 0.743) 1.238 2.706 ( 2.224 1.284 -2.916) 3.886 3.009 ( -2.361 -1.363 0.039) 2.726 3.100 ( 0.616 0.356 -0.018) 0.712 3.222 ( -0.418 -0.241 1.440) 1.519 3.543 ( -11.137 -6.430 -0.478) 12.869 4.208 ( 0.373 0.216 1.681) 1.736 ======================= Grid point 741 (209/231) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 4.438 2.562 -0.868) 5.198 1.225 ( 6.867 3.965 -1.342) 8.042 1.883 ( 9.716 5.609 2.790) 11.560 2.053 ( 1.487 0.858 1.645) 2.378 2.277 ( -10.129 -5.848 -8.543) 14.484 2.703 ( -1.354 -0.782 3.059) 3.435 2.721 ( 2.421 1.398 -0.889) 2.933 2.997 ( -0.268 -0.155 0.442) 0.540 3.110 ( 0.166 0.096 0.426) 0.467 3.288 ( 4.840 2.795 -0.017) 5.589 3.357 ( -5.361 -3.095 0.012) 6.191 4.208 ( -0.510 -0.294 1.855) 1.946 ======================= Grid point 750 (210/231) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -0.000 2.603 14.693) 14.921 0.833 ( -0.000 6.131 6.838) 9.184 1.182 ( -0.000 5.527 10.419) 11.794 1.632 ( 0.000 -1.480 -4.491) 4.729 1.791 ( 0.000 6.499 -3.964) 7.612 2.450 ( 0.000 -2.511 -9.505) 9.831 2.835 ( -0.000 -1.302 0.427) 1.370 2.867 ( -0.000 4.379 3.983) 5.919 3.006 ( -0.000 0.559 0.580) 0.805 3.275 ( 0.000 11.245 -4.889) 12.262 3.870 ( -0.000 9.232 0.079) 9.232 4.547 ( 0.000 -9.753 -1.417) 9.856 ======================= Grid point 751 (211/231) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -1.440 6.742 9.026) 11.358 0.948 ( 2.181 6.832 10.832) 12.991 1.176 ( -4.125 5.168 -6.703) 9.416 1.719 ( 8.263 -0.322 -5.272) 9.808 1.912 ( 7.129 8.922 5.671) 12.751 2.429 ( 0.899 3.467 -7.032) 7.892 2.792 ( -4.374 0.783 2.146) 4.934 2.926 ( 4.311 -2.402 -0.590) 4.970 3.091 ( 4.173 3.249 1.984) 5.649 3.347 ( 1.023 1.505 -1.239) 2.201 3.990 ( 4.745 5.674 -1.415) 7.531 4.350 ( -10.179 -9.896 -2.674) 14.446 ======================= Grid point 752 (212/231) ======================= q-point: ( 0.54 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 2.551 7.567 3.334) 8.653 1.030 ( -4.935 9.751 12.053) 16.270 1.262 ( 8.463 8.194 -5.594) 13.040 1.813 ( 6.829 -0.474 -8.224) 10.700 2.181 ( 10.065 7.490 4.778) 13.425 2.502 ( 4.500 4.347 -2.170) 6.622 2.743 ( -3.266 2.421 1.168) 4.230 2.955 ( 3.940 -5.624 -1.789) 7.096 3.165 ( 0.067 3.479 0.539) 3.521 3.324 ( -2.522 -2.587 0.067) 3.614 4.032 ( -13.674 -9.958 -0.232) 16.917 4.105 ( 3.761 1.739 -1.552) 4.425 ======================= Grid point 753 (213/231) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 4.457 7.482 1.436) 8.826 1.112 ( -2.300 12.854 9.859) 16.363 1.507 ( 10.761 9.145 0.157) 14.123 1.905 ( 7.168 0.161 -6.990) 10.013 2.359 ( 5.350 0.704 -1.809) 5.692 2.603 ( 3.207 -1.487 0.550) 3.578 2.757 ( -0.204 6.399 -1.242) 6.522 2.944 ( 2.549 -5.177 -0.330) 5.780 3.178 ( -2.461 4.288 -0.759) 5.002 3.246 ( -2.603 -1.989 1.199) 3.489 3.706 ( -14.540 -5.339 -1.376) 15.551 4.163 ( 3.468 -3.332 2.218) 5.296 ======================= Grid point 754 (214/231) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 1.444 7.380 2.162) 7.825 1.245 ( 0.311 12.654 3.786) 13.212 1.785 ( 10.766 8.430 2.904) 13.979 2.005 ( 5.504 0.711 -3.192) 6.402 2.327 ( -5.292 -6.844 -7.473) 11.432 2.588 ( 3.120 -5.929 -0.574) 6.725 2.800 ( -1.260 5.539 -0.815) 5.738 2.963 ( 1.931 -2.233 1.635) 3.374 3.179 ( -2.206 5.008 0.325) 5.482 3.254 ( 2.542 2.674 1.144) 3.863 3.454 ( -10.185 -2.604 -0.598) 10.530 4.177 ( 2.219 -4.562 2.496) 5.654 ======================= Grid point 764 (215/231) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 10.244 7.832) 12.895 0.946 ( 0.000 4.920 -4.496) 6.665 1.284 ( 0.000 5.519 -10.196) 11.594 1.645 ( -0.000 3.138 4.162) 5.213 1.952 ( -0.000 9.228 7.432) 11.849 2.449 ( 0.000 5.717 -5.252) 7.763 2.788 ( 0.000 -2.474 -2.074) 3.228 2.983 ( -0.000 3.334 4.962) 5.978 3.035 ( -0.000 1.337 1.582) 2.071 3.347 ( 0.000 -0.261 -0.231) 0.349 3.976 ( -0.000 -1.587 1.262) 2.028 4.340 ( 0.000 -6.454 -6.942) 9.478 ======================= Grid point 765 (216/231) ======================= q-point: ( 0.54 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -1.780 7.143 -3.328) 8.079 1.127 ( 7.990 7.648 0.831) 11.091 1.294 ( -1.604 11.126 -6.399) 12.935 1.707 ( 1.598 2.195 0.666) 2.796 2.140 ( 6.552 9.279 8.105) 13.954 2.505 ( 0.916 5.946 -1.413) 6.179 2.777 ( 1.459 -1.863 -1.964) 3.075 2.918 ( -4.830 0.842 1.535) 5.137 3.149 ( 4.827 1.211 2.000) 5.364 3.326 ( -0.941 -2.723 -0.183) 2.887 3.948 ( 2.768 -12.056 4.367) 13.118 4.212 ( -7.627 0.734 -8.402) 11.371 ======================= Grid point 766 (217/231) ======================= q-point: ( 0.62 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 3.818 8.553 -1.511) 9.488 1.311 ( 1.958 11.714 4.442) 12.680 1.453 ( 6.769 13.208 -1.505) 14.917 1.756 ( 4.214 0.064 -4.047) 5.843 2.307 ( 2.862 2.749 1.942) 4.418 2.566 ( 0.928 0.484 2.012) 2.268 2.804 ( 2.251 3.366 -0.499) 4.080 2.877 ( -0.496 -0.321 -0.616) 0.853 3.214 ( 1.406 1.427 0.901) 2.196 3.267 ( -2.174 -2.463 -1.046) 3.448 3.826 ( -4.865 -11.312 1.224) 12.374 4.106 ( -2.634 -0.310 -2.259) 3.484 ======================= Grid point 767 (218/231) ======================= q-point: ( 0.69 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 4.091 9.773 0.193) 10.596 1.457 ( -3.350 15.884 8.410) 18.282 1.715 ( 9.198 11.216 1.455) 14.578 1.847 ( 9.663 -0.965 -7.744) 12.421 2.300 ( -1.836 -5.183 -2.216) 5.929 2.524 ( -2.004 -5.790 -0.324) 6.135 2.862 ( -0.707 4.861 -1.932) 5.278 2.914 ( 3.291 -0.026 2.000) 3.851 3.235 ( -0.453 2.286 -0.271) 2.346 3.250 ( 1.284 1.547 1.131) 2.307 3.620 ( -10.159 -2.709 -1.076) 10.569 4.079 ( 2.409 -5.976 1.756) 6.678 ======================= Grid point 778 (219/231) ======================= q-point: ( 0.54 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.000 5.688 -8.864) 10.532 1.059 ( 0.000 4.230 -7.352) 8.482 1.385 ( 0.000 12.728 -6.589) 14.333 1.785 ( -0.000 6.511 8.192) 10.464 2.208 ( -0.000 10.288 9.821) 14.223 2.558 ( -0.000 5.628 1.030) 5.722 2.730 ( 0.000 -1.627 -3.069) 3.474 3.030 ( -0.000 -0.839 2.922) 3.040 3.070 ( -0.000 1.267 1.290) 1.808 3.303 ( 0.000 -3.317 -0.780) 3.408 3.801 ( -0.000 -14.696 2.795) 14.960 4.260 ( 0.000 1.060 -7.773) 7.845 ======================= Grid point 779 (220/231) ======================= q-point: ( 0.62 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 1.842 6.917 -4.416) 8.411 1.204 ( 12.143 3.863 -9.877) 16.122 1.523 ( 2.163 14.711 -3.420) 15.258 1.836 ( -4.193 7.079 7.913) 11.416 2.326 ( 0.091 4.307 5.298) 6.828 2.590 ( -1.888 0.666 3.588) 4.109 2.751 ( 4.360 1.101 -0.187) 4.501 2.945 ( -4.781 1.588 -0.578) 5.071 3.169 ( 5.124 0.180 1.125) 5.249 3.262 ( -0.681 -2.389 -2.065) 3.230 3.689 ( 2.633 -14.446 2.054) 14.827 4.197 ( -5.663 0.820 -5.129) 7.684 ======================= Grid point 792 (221/231) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 2.761 -7.955) 8.421 1.083 ( 0.000 7.493 -4.924) 8.966 1.640 ( 0.000 14.803 -3.334) 15.174 1.959 ( -0.000 6.184 5.212) 8.088 2.384 ( -0.000 -0.511 7.171) 7.189 2.657 ( -0.000 2.366 7.440) 7.807 2.697 ( 0.000 0.195 -2.233) 2.242 3.017 ( 0.000 -0.327 -1.513) 1.548 3.098 ( -0.000 0.971 0.519) 1.101 3.241 ( 0.000 -0.750 -2.480) 2.591 3.537 ( -0.000 -12.307 0.697) 12.327 4.235 ( 0.000 -0.121 -4.235) 4.237 ======================= Grid point 920 (222/231) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -0.000 0.000 10.372) 10.372 0.759 ( -0.000 0.000 10.372) 10.372 1.197 ( -0.000 0.000 19.348) 19.348 1.659 ( 0.000 -0.000 -6.732) 6.732 1.659 ( 0.000 -0.000 -6.732) 6.732 2.501 ( 0.000 -0.000 -14.420) 14.420 2.840 ( -0.000 0.000 2.010) 2.010 2.840 ( -0.000 0.000 2.010) 2.010 3.010 ( 0.000 -0.000 -0.590) 0.590 3.010 ( 0.000 -0.000 -0.590) 0.590 3.789 ( -0.000 0.000 4.216) 4.216 4.658 ( 0.000 -0.000 -0.419) 0.419 ======================= Grid point 921 (223/231) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -1.137 -0.657 11.916) 11.988 0.892 ( 5.764 3.328 9.005) 11.198 1.148 ( -6.846 -3.953 2.157) 8.194 1.706 ( 3.628 2.094 -7.956) 8.991 1.749 ( 10.395 6.001 3.927) 12.629 2.385 ( -1.952 -1.127 -8.018) 8.329 2.797 ( -2.843 -1.641 2.612) 4.195 2.945 ( 6.366 3.676 -0.055) 7.351 3.036 ( 1.358 0.784 -0.996) 1.857 3.232 ( 11.513 6.647 -3.247) 13.686 3.866 ( 6.096 3.519 0.760) 7.080 4.528 ( -10.723 -6.191 0.002) 12.382 ======================= Grid point 922 (224/231) ======================= q-point: ( 0.54 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 2.702 1.560 11.039) 11.472 0.983 ( -3.765 -2.174 12.194) 12.946 1.114 ( 9.254 5.343 -6.540) 12.528 1.773 ( 4.488 2.591 -8.246) 9.739 2.037 ( 12.554 7.248 2.409) 14.695 2.408 ( 5.144 2.970 -3.823) 7.064 2.741 ( -2.655 -1.533 2.776) 4.136 3.057 ( 3.068 1.771 -2.030) 4.084 3.060 ( 1.084 0.626 -0.996) 1.600 3.350 ( 0.188 0.109 -0.564) 0.604 4.019 ( 4.801 2.772 -3.568) 6.592 4.239 ( -12.965 -7.486 3.619) 15.402 ======================= Grid point 923 (225/231) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 5.890 3.401 8.368) 10.783 0.983 ( 1.168 0.674 9.025) 9.125 1.353 ( 11.963 6.907 0.485) 13.822 1.858 ( 5.224 3.016 -7.459) 9.593 2.279 ( 9.049 5.225 -4.912) 11.546 2.563 ( 7.742 4.470 -0.771) 8.973 2.703 ( -1.390 -0.803 2.755) 3.189 3.059 ( -1.868 -1.078 -3.185) 3.846 3.080 ( 0.937 0.541 -0.841) 1.370 3.296 ( -3.763 -2.173 0.874) 4.433 3.829 ( -14.151 -8.170 -3.115) 16.634 4.198 ( 2.126 1.227 5.476) 6.001 ======================= Grid point 934 (226/231) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 2.716 12.851) 13.134 0.863 ( 0.000 2.903 -0.343) 2.923 1.227 ( 0.000 -2.588 -0.587) 2.654 1.614 ( -0.000 0.876 0.644) 1.087 1.776 ( -0.000 10.230 0.384) 10.237 2.372 ( 0.000 -1.021 -6.897) 6.972 2.833 ( 0.000 -2.268 -0.985) 2.472 2.903 ( -0.000 5.446 3.808) 6.645 3.014 ( -0.000 1.138 1.119) 1.596 3.237 ( 0.000 12.705 -3.180) 13.097 3.872 ( -0.000 6.737 0.234) 6.741 4.537 ( 0.000 -10.984 -0.931) 11.023 ======================= Grid point 935 (227/231) ======================= q-point: ( 0.54 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -1.468 2.254 5.446) 6.075 1.009 ( 8.466 5.911 2.164) 10.550 1.128 ( -6.430 2.656 -2.473) 7.383 1.676 ( 3.972 0.875 -2.947) 5.023 1.962 ( 7.702 10.931 3.656) 13.863 2.377 ( 1.705 4.370 -3.528) 5.870 2.808 ( -2.541 -0.678 1.031) 2.824 2.920 ( 1.767 -1.262 -0.470) 2.221 3.105 ( 3.215 3.994 0.836) 5.195 3.338 ( 1.565 2.693 -0.593) 3.171 3.982 ( 4.353 6.808 -0.427) 8.092 4.334 ( -8.802 -12.590 -0.907) 15.388 ======================= Grid point 936 (228/231) ======================= q-point: ( 0.62 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 3.779 3.310 4.056) 6.456 1.114 ( -3.236 9.848 5.032) 11.522 1.244 ( 10.266 8.048 2.643) 13.309 1.743 ( 5.605 0.003 -6.478) 8.566 2.192 ( 6.882 8.407 -2.595) 11.170 2.493 ( 5.697 5.681 0.515) 8.062 2.758 ( -3.246 1.058 2.047) 3.981 2.936 ( 3.699 -5.115 -2.178) 6.677 3.163 ( -0.814 4.142 -0.915) 4.319 3.325 ( -2.233 -2.533 0.079) 3.378 3.994 ( -13.381 -4.070 -5.531) 15.040 4.141 ( 4.823 -4.796 6.898) 9.688 ======================= Grid point 948 (229/231) ======================= q-point: ( 0.54 0.54 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 3.135 -9.032) 9.560 0.976 ( -0.000 3.843 8.649) 9.465 1.170 ( 0.000 5.189 -13.661) 14.613 1.700 ( -0.000 4.791 7.421) 8.833 2.019 ( -0.000 11.952 5.893) 13.326 2.406 ( 0.000 6.890 -3.211) 7.601 2.766 ( 0.000 -2.898 -2.644) 3.922 3.027 ( -0.000 3.237 4.317) 5.396 3.049 ( -0.000 1.340 1.423) 1.955 3.347 ( -0.000 0.369 0.141) 0.395 3.992 ( -0.000 1.568 2.297) 2.781 4.282 ( 0.000 -10.449 -5.645) 11.877 ======================= Grid point 1105 (230/231) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -0.000 0.000 3.924) 3.924 0.826 ( -0.000 0.000 3.924) 3.924 1.326 ( -0.000 0.000 7.841) 7.841 1.614 ( 0.000 -0.000 -2.724) 2.724 1.614 ( 0.000 -0.000 -2.724) 2.724 2.403 ( 0.000 -0.000 -6.106) 6.106 2.853 ( -0.000 0.000 0.747) 0.747 2.853 ( -0.000 0.000 0.747) 0.747 3.006 ( 0.000 -0.000 -0.249) 0.249 3.006 ( 0.000 -0.000 -0.249) 0.249 3.814 ( -0.000 0.000 1.395) 1.395 4.656 ( 0.000 -0.000 -0.138) 0.138 ======================= Grid point 1106 (231/231) ======================= q-point: ( 0.54 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.092 0.053 7.303) 7.303 0.904 ( 5.366 3.098 -5.968) 8.603 1.188 ( -8.373 -4.834 6.190) 11.480 1.643 ( 2.667 1.540 -5.502) 6.305 1.777 ( 11.110 6.414 1.313) 12.895 2.341 ( -0.970 -0.560 -0.860) 1.412 2.819 ( -2.548 -1.471 2.019) 3.569 2.933 ( 5.713 3.298 -2.465) 7.042 3.025 ( 1.277 0.737 -1.231) 1.921 3.220 ( 11.467 6.620 0.415) 13.247 3.872 ( 5.172 2.986 0.379) 5.985 4.530 ( -10.262 -5.925 0.442) 11.858 =================== 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 10.0 143.195 143.195 203.977 0.000 -0.000 0.000 3/26364 20.0 49.658 49.658 44.181 0.000 -0.000 0.000 3/26364 30.0 26.002 26.002 20.699 0.000 -0.000 0.000 3/26364 40.0 17.315 17.315 13.449 0.000 -0.000 0.000 3/26364 50.0 13.073 13.073 10.073 0.000 -0.000 0.000 3/26364 60.0 10.582 10.582 8.117 0.000 -0.000 0.000 3/26364 70.0 8.933 8.933 6.828 0.000 -0.000 0.000 3/26364 80.0 7.753 7.753 5.910 0.000 -0.000 0.000 3/26364 90.0 6.861 6.861 5.218 0.000 -0.000 0.000 3/26364 100.0 6.161 6.161 4.676 0.000 -0.000 0.000 3/26364 110.0 5.594 5.594 4.239 0.000 -0.000 0.000 3/26364 120.0 5.125 5.125 3.879 0.000 -0.000 0.000 3/26364 130.0 4.730 4.730 3.576 0.000 -0.000 0.000 3/26364 140.0 4.393 4.393 3.318 0.000 -0.000 0.000 3/26364 150.0 4.102 4.102 3.095 0.000 -0.000 0.000 3/26364 160.0 3.847 3.847 2.901 0.000 -0.000 0.000 3/26364 170.0 3.622 3.622 2.730 0.000 -0.000 0.000 3/26364 180.0 3.423 3.423 2.578 0.000 -0.000 0.000 3/26364 190.0 3.244 3.244 2.443 0.000 -0.000 0.000 3/26364 200.0 3.083 3.083 2.321 0.000 -0.000 0.000 3/26364 210.0 2.938 2.938 2.211 0.000 -0.000 0.000 3/26364 220.0 2.806 2.806 2.110 0.000 -0.000 0.000 3/26364 230.0 2.685 2.685 2.019 0.000 -0.000 0.000 3/26364 240.0 2.574 2.574 1.935 0.000 -0.000 0.000 3/26364 250.0 2.472 2.472 1.858 0.000 -0.000 0.000 3/26364 260.0 2.378 2.378 1.787 0.000 -0.000 0.000 3/26364 270.0 2.291 2.291 1.721 0.000 -0.000 0.000 3/26364 280.0 2.210 2.210 1.660 0.000 -0.000 0.000 3/26364 290.0 2.134 2.134 1.603 0.000 -0.000 0.000 3/26364 300.0 2.064 2.064 1.550 0.000 -0.000 0.000 3/26364 310.0 1.998 1.998 1.500 0.000 -0.000 0.000 3/26364 320.0 1.936 1.936 1.454 0.000 -0.000 0.000 3/26364 330.0 1.878 1.878 1.410 0.000 -0.000 0.000 3/26364 340.0 1.823 1.823 1.368 0.000 -0.000 0.000 3/26364 350.0 1.771 1.771 1.330 0.000 -0.000 0.000 3/26364 360.0 1.723 1.723 1.293 0.000 -0.000 0.000 3/26364 370.0 1.676 1.676 1.258 0.000 -0.000 0.000 3/26364 380.0 1.633 1.633 1.225 0.000 -0.000 0.000 3/26364 390.0 1.591 1.591 1.194 0.000 -0.000 0.000 3/26364 400.0 1.552 1.552 1.164 0.000 -0.000 0.000 3/26364 410.0 1.514 1.514 1.136 0.000 -0.000 0.000 3/26364 420.0 1.478 1.478 1.109 0.000 -0.000 0.000 3/26364 430.0 1.444 1.444 1.083 0.000 -0.000 0.000 3/26364 440.0 1.412 1.412 1.059 0.000 -0.000 0.000 3/26364 450.0 1.381 1.381 1.036 0.000 -0.000 0.000 3/26364 460.0 1.351 1.351 1.013 0.000 -0.000 0.000 3/26364 470.0 1.322 1.322 0.992 0.000 -0.000 0.000 3/26364 480.0 1.295 1.295 0.971 0.000 -0.000 0.000 3/26364 490.0 1.269 1.269 0.951 0.000 -0.000 0.000 3/26364 500.0 1.243 1.243 0.933 0.000 -0.000 0.000 3/26364 510.0 1.219 1.219 0.914 0.000 -0.000 0.000 3/26364 520.0 1.196 1.196 0.897 0.000 -0.000 0.000 3/26364 530.0 1.174 1.174 0.880 0.000 -0.000 0.000 3/26364 540.0 1.152 1.152 0.864 0.000 -0.000 0.000 3/26364 550.0 1.131 1.131 0.848 0.000 -0.000 0.000 3/26364 560.0 1.111 1.111 0.833 0.000 -0.000 0.000 3/26364 570.0 1.092 1.092 0.819 0.000 -0.000 0.000 3/26364 580.0 1.073 1.073 0.805 0.000 -0.000 0.000 3/26364 590.0 1.055 1.055 0.791 0.000 -0.000 0.000 3/26364 600.0 1.037 1.037 0.778 0.000 -0.000 0.000 3/26364 610.0 1.021 1.021 0.765 0.000 -0.000 0.000 3/26364 620.0 1.004 1.004 0.753 0.000 -0.000 0.000 3/26364 630.0 0.988 0.988 0.741 0.000 -0.000 0.000 3/26364 640.0 0.973 0.973 0.729 0.000 -0.000 0.000 3/26364 650.0 0.958 0.958 0.718 0.000 -0.000 0.000 3/26364 660.0 0.944 0.944 0.707 0.000 -0.000 0.000 3/26364 670.0 0.930 0.930 0.697 0.000 -0.000 0.000 3/26364 680.0 0.916 0.916 0.687 0.000 -0.000 0.000 3/26364 690.0 0.903 0.903 0.677 0.000 -0.000 0.000 3/26364 700.0 0.890 0.890 0.667 0.000 -0.000 0.000 3/26364 710.0 0.878 0.878 0.658 0.000 -0.000 0.000 3/26364 720.0 0.865 0.865 0.649 0.000 -0.000 0.000 3/26364 730.0 0.854 0.854 0.640 0.000 -0.000 0.000 3/26364 740.0 0.842 0.842 0.631 0.000 -0.000 0.000 3/26364 750.0 0.831 0.831 0.623 0.000 -0.000 0.000 3/26364 760.0 0.820 0.820 0.615 0.000 -0.000 0.000 3/26364 770.0 0.810 0.810 0.607 0.000 -0.000 0.000 3/26364 780.0 0.799 0.799 0.599 0.000 -0.000 0.000 3/26364 790.0 0.789 0.789 0.591 0.000 -0.000 0.000 3/26364 800.0 0.779 0.779 0.584 0.000 -0.000 0.000 3/26364 810.0 0.770 0.770 0.577 0.000 -0.000 0.000 3/26364 820.0 0.760 0.760 0.570 0.000 -0.000 0.000 3/26364 830.0 0.751 0.751 0.563 0.000 -0.000 0.000 3/26364 840.0 0.742 0.742 0.556 0.000 -0.000 0.000 3/26364 850.0 0.734 0.734 0.550 0.000 -0.000 0.000 3/26364 860.0 0.725 0.725 0.543 0.000 -0.000 0.000 3/26364 870.0 0.717 0.717 0.537 0.000 -0.000 0.000 3/26364 880.0 0.709 0.709 0.531 0.000 -0.000 0.000 3/26364 890.0 0.701 0.701 0.525 0.000 -0.000 0.000 3/26364 900.0 0.693 0.693 0.519 0.000 -0.000 0.000 3/26364 910.0 0.686 0.686 0.514 0.000 -0.000 0.000 3/26364 920.0 0.678 0.678 0.508 0.000 -0.000 0.000 3/26364 930.0 0.671 0.671 0.503 0.000 -0.000 0.000 3/26364 940.0 0.664 0.664 0.497 0.000 -0.000 0.000 3/26364 950.0 0.657 0.657 0.492 0.000 -0.000 0.000 3/26364 960.0 0.650 0.650 0.487 0.000 -0.000 0.000 3/26364 970.0 0.643 0.643 0.482 0.000 -0.000 0.000 3/26364 980.0 0.637 0.637 0.477 0.000 -0.000 0.000 3/26364 990.0 0.630 0.630 0.472 0.000 -0.000 0.000 3/26364 1000.0 0.624 0.624 0.468 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 21:03:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|