----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:57:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.295078736406394 1.325064326275615 8.786525763333325 b -2.295078736406389 1.325064326275615 8.786525763333325 c 0.000000000000002 -2.650128652551234 8.786525763333325 Atomic positions (fractional): *1 Te 0.26755133050517 0.26755133050517 0.26755133050517 127.600 2 Te 0.73244866949483 0.73244866949484 0.73244866949483 127.600 *3 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 *4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.590157472812784 0.000000000000000 0.000000000000000 b -2.295078736406392 3.975192978826850 0.000000000000000 c 0.000000000000000 0.000000000000000 26.359577290000001 Atomic positions (fractional): *1 Te 0.33333333333333 0.66666666666667 0.93421799717183 127.600 > 1 2 Te 0.00000000000000 0.00000000000000 0.73244866949483 127.600 > 2 3 Te 0.00000000000000 0.00000000000000 0.26755133050517 127.600 > 1 4 Te 0.66666666666667 0.33333333333333 0.06578200282817 127.600 > 2 5 Te 0.66666666666667 0.33333333333333 0.60088466383850 127.600 > 1 6 Te 0.33333333333333 0.66666666666667 0.39911533616150 127.600 > 2 *7 Cs 0.66666666666667 0.33333333333333 0.83333333333333 132.905 > 3 8 Cs 0.33333333333333 0.66666666666667 0.16666666666667 132.905 > 3 9 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 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 13.770472418438352 0.000000000000000 0.000000000000000 b -6.885236209219176 11.925578936480550 0.000000000000000 c 0.000000000000000 0.000000000000000 26.359577290000001 Atomic positions (fractional): *1 Te 0.11111111111111 0.22222222222222 0.93421799717183 127.600 > 1 2 Te 0.44444444444444 0.22222222222222 0.93421799717183 127.600 > 1 3 Te 0.77777777777778 0.22222222222222 0.93421799717183 127.600 > 1 4 Te 0.11111111111111 0.55555555555556 0.93421799717183 127.600 > 1 5 Te 0.44444444444444 0.55555555555556 0.93421799717183 127.600 > 1 6 Te 0.77777777777778 0.55555555555556 0.93421799717183 127.600 > 1 7 Te 0.11111111111111 0.88888888888889 0.93421799717183 127.600 > 1 8 Te 0.44444444444444 0.88888888888889 0.93421799717183 127.600 > 1 9 Te 0.77777777777778 0.88888888888889 0.93421799717183 127.600 > 1 10 Te 0.00000000000000 0.00000000000000 0.73244866949483 127.600 > 2 11 Te 0.33333333333333 0.00000000000000 0.73244866949483 127.600 > 2 12 Te 0.66666666666667 0.00000000000000 0.73244866949483 127.600 > 2 13 Te 0.00000000000000 0.33333333333333 0.73244866949483 127.600 > 2 14 Te 0.33333333333333 0.33333333333333 0.73244866949483 127.600 > 2 15 Te 0.66666666666667 0.33333333333333 0.73244866949483 127.600 > 2 16 Te 0.00000000000000 0.66666666666667 0.73244866949483 127.600 > 2 17 Te 0.33333333333333 0.66666666666667 0.73244866949483 127.600 > 2 18 Te 0.66666666666667 0.66666666666667 0.73244866949483 127.600 > 2 19 Te 0.00000000000000 0.00000000000000 0.26755133050517 127.600 > 1 20 Te 0.33333333333333 0.00000000000000 0.26755133050517 127.600 > 1 21 Te 0.66666666666667 0.00000000000000 0.26755133050517 127.600 > 1 22 Te 0.00000000000000 0.33333333333333 0.26755133050517 127.600 > 1 23 Te 0.33333333333333 0.33333333333333 0.26755133050517 127.600 > 1 24 Te 0.66666666666667 0.33333333333333 0.26755133050517 127.600 > 1 25 Te 0.00000000000000 0.66666666666667 0.26755133050517 127.600 > 1 26 Te 0.33333333333333 0.66666666666667 0.26755133050517 127.600 > 1 27 Te 0.66666666666667 0.66666666666667 0.26755133050517 127.600 > 1 28 Te 0.22222222222222 0.11111111111111 0.06578200282817 127.600 > 2 29 Te 0.55555555555556 0.11111111111111 0.06578200282817 127.600 > 2 30 Te 0.88888888888889 0.11111111111111 0.06578200282817 127.600 > 2 31 Te 0.22222222222222 0.44444444444444 0.06578200282817 127.600 > 2 32 Te 0.55555555555556 0.44444444444444 0.06578200282817 127.600 > 2 33 Te 0.88888888888889 0.44444444444444 0.06578200282817 127.600 > 2 34 Te 0.22222222222222 0.77777777777778 0.06578200282817 127.600 > 2 35 Te 0.55555555555556 0.77777777777778 0.06578200282817 127.600 > 2 36 Te 0.88888888888889 0.77777777777778 0.06578200282817 127.600 > 2 37 Te 0.22222222222222 0.11111111111111 0.60088466383850 127.600 > 1 38 Te 0.55555555555556 0.11111111111111 0.60088466383850 127.600 > 1 39 Te 0.88888888888889 0.11111111111111 0.60088466383850 127.600 > 1 40 Te 0.22222222222222 0.44444444444444 0.60088466383850 127.600 > 1 41 Te 0.55555555555556 0.44444444444444 0.60088466383850 127.600 > 1 42 Te 0.88888888888889 0.44444444444444 0.60088466383850 127.600 > 1 43 Te 0.22222222222222 0.77777777777778 0.60088466383850 127.600 > 1 44 Te 0.55555555555556 0.77777777777778 0.60088466383850 127.600 > 1 45 Te 0.88888888888889 0.77777777777778 0.60088466383850 127.600 > 1 46 Te 0.11111111111111 0.22222222222222 0.39911533616150 127.600 > 2 47 Te 0.44444444444444 0.22222222222222 0.39911533616150 127.600 > 2 48 Te 0.77777777777778 0.22222222222222 0.39911533616150 127.600 > 2 49 Te 0.11111111111111 0.55555555555556 0.39911533616150 127.600 > 2 50 Te 0.44444444444444 0.55555555555556 0.39911533616150 127.600 > 2 51 Te 0.77777777777778 0.55555555555556 0.39911533616150 127.600 > 2 52 Te 0.11111111111111 0.88888888888889 0.39911533616150 127.600 > 2 53 Te 0.44444444444444 0.88888888888889 0.39911533616150 127.600 > 2 54 Te 0.77777777777778 0.88888888888889 0.39911533616150 127.600 > 2 *55 Cs 0.22222222222222 0.11111111111111 0.83333333333333 132.905 > 3 56 Cs 0.55555555555556 0.11111111111111 0.83333333333333 132.905 > 3 57 Cs 0.88888888888889 0.11111111111111 0.83333333333333 132.905 > 3 58 Cs 0.22222222222222 0.44444444444444 0.83333333333333 132.905 > 3 59 Cs 0.55555555555556 0.44444444444444 0.83333333333333 132.905 > 3 60 Cs 0.88888888888889 0.44444444444444 0.83333333333333 132.905 > 3 61 Cs 0.22222222222222 0.77777777777778 0.83333333333333 132.905 > 3 62 Cs 0.55555555555556 0.77777777777778 0.83333333333333 132.905 > 3 63 Cs 0.88888888888889 0.77777777777778 0.83333333333333 132.905 > 3 64 Cs 0.11111111111111 0.22222222222222 0.16666666666667 132.905 > 3 65 Cs 0.44444444444444 0.22222222222222 0.16666666666667 132.905 > 3 66 Cs 0.77777777777778 0.22222222222222 0.16666666666667 132.905 > 3 67 Cs 0.11111111111111 0.55555555555556 0.16666666666667 132.905 > 3 68 Cs 0.44444444444444 0.55555555555556 0.16666666666667 132.905 > 3 69 Cs 0.77777777777778 0.55555555555556 0.16666666666667 132.905 > 3 70 Cs 0.11111111111111 0.88888888888889 0.16666666666667 132.905 > 3 71 Cs 0.44444444444444 0.88888888888889 0.16666666666667 132.905 > 3 72 Cs 0.77777777777778 0.88888888888889 0.16666666666667 132.905 > 3 73 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 3 74 Cs 0.33333333333333 0.00000000000000 0.50000000000000 132.905 > 3 75 Cs 0.66666666666667 0.00000000000000 0.50000000000000 132.905 > 3 76 Cs 0.00000000000000 0.33333333333333 0.50000000000000 132.905 > 3 77 Cs 0.33333333333333 0.33333333333333 0.50000000000000 132.905 > 3 78 Cs 0.66666666666667 0.33333333333333 0.50000000000000 132.905 > 3 79 Cs 0.00000000000000 0.66666666666667 0.50000000000000 132.905 > 3 80 Cs 0.33333333333333 0.66666666666667 0.50000000000000 132.905 > 3 81 Cs 0.66666666666667 0.66666666666667 0.50000000000000 132.905 > 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 ---------------------------- 8.7696450 0.0000000 0.0000000 0.0000000 8.7696450 0.0000000 0.0000000 0.0000000 5.6264077 -------------------------- Born effective charges -------------------------- 1 Te -3.2108385 0.0000000 0.0000000 0.0000000 -3.2108385 0.0000000 0.0000000 0.0000000 -1.9958342 2 Te -3.2108385 0.0000000 0.0000000 0.0000000 -3.2108385 0.0000000 0.0000000 0.0000000 -1.9958342 3 Cs 1.1853677 0.0000000 0.0000000 0.0000000 1.1853677 0.0000000 0.0000000 0.0000000 2.2305683 4 Nd 5.2363092 0.0000000 0.0000000 0.0000000 5.2363092 0.0000000 0.0000000 0.0000000 1.7611001 ---------------------------------------------------------------------------- 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): 0.006 Solver_block: 80 / 80 - Time: 0.109 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.116 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:57:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:57:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.295078736406394 1.325064326275615 8.786525763333325 b -2.295078736406389 1.325064326275615 8.786525763333325 c 0.000000000000002 -2.650128652551234 8.786525763333325 Atomic positions (fractional): 1 Te 0.26755133050517 0.26755133050517 0.26755133050517 127.600 2 Te 0.73244866949483 0.73244866949484 0.73244866949483 127.600 3 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.770472418438352 0.000000000000000 0.000000000000000 b -6.885236209219176 11.925578936480550 0.000000000000000 c 0.000000000000000 0.000000000000000 26.359577290000001 Atomic positions (fractional): 1 Te 0.11111111111111 0.22222222222222 0.93421799717183 127.600 > 1 2 Te 0.44444444444444 0.22222222222222 0.93421799717183 127.600 > 1 3 Te 0.77777777777778 0.22222222222222 0.93421799717183 127.600 > 1 4 Te 0.11111111111111 0.55555555555556 0.93421799717183 127.600 > 1 5 Te 0.44444444444444 0.55555555555556 0.93421799717183 127.600 > 1 6 Te 0.77777777777778 0.55555555555556 0.93421799717183 127.600 > 1 7 Te 0.11111111111111 0.88888888888889 0.93421799717183 127.600 > 1 8 Te 0.44444444444444 0.88888888888889 0.93421799717183 127.600 > 1 9 Te 0.77777777777778 0.88888888888889 0.93421799717183 127.600 > 1 10 Te 0.00000000000000 0.00000000000000 0.73244866949483 127.600 > 10 11 Te 0.33333333333333 0.00000000000000 0.73244866949483 127.600 > 10 12 Te 0.66666666666667 0.00000000000000 0.73244866949483 127.600 > 10 13 Te 0.00000000000000 0.33333333333333 0.73244866949483 127.600 > 10 14 Te 0.33333333333333 0.33333333333333 0.73244866949483 127.600 > 10 15 Te 0.66666666666667 0.33333333333333 0.73244866949483 127.600 > 10 16 Te 0.00000000000000 0.66666666666667 0.73244866949483 127.600 > 10 17 Te 0.33333333333333 0.66666666666667 0.73244866949483 127.600 > 10 18 Te 0.66666666666667 0.66666666666667 0.73244866949483 127.600 > 10 19 Te 0.00000000000000 0.00000000000000 0.26755133050517 127.600 > 1 20 Te 0.33333333333333 0.00000000000000 0.26755133050517 127.600 > 1 21 Te 0.66666666666667 0.00000000000000 0.26755133050517 127.600 > 1 22 Te 0.00000000000000 0.33333333333333 0.26755133050517 127.600 > 1 23 Te 0.33333333333333 0.33333333333333 0.26755133050517 127.600 > 1 24 Te 0.66666666666667 0.33333333333333 0.26755133050517 127.600 > 1 25 Te 0.00000000000000 0.66666666666667 0.26755133050517 127.600 > 1 26 Te 0.33333333333333 0.66666666666667 0.26755133050517 127.600 > 1 27 Te 0.66666666666667 0.66666666666667 0.26755133050517 127.600 > 1 28 Te 0.22222222222222 0.11111111111111 0.06578200282817 127.600 > 10 29 Te 0.55555555555556 0.11111111111111 0.06578200282817 127.600 > 10 30 Te 0.88888888888889 0.11111111111111 0.06578200282817 127.600 > 10 31 Te 0.22222222222222 0.44444444444444 0.06578200282817 127.600 > 10 32 Te 0.55555555555556 0.44444444444444 0.06578200282817 127.600 > 10 33 Te 0.88888888888889 0.44444444444444 0.06578200282817 127.600 > 10 34 Te 0.22222222222222 0.77777777777778 0.06578200282817 127.600 > 10 35 Te 0.55555555555556 0.77777777777778 0.06578200282817 127.600 > 10 36 Te 0.88888888888889 0.77777777777778 0.06578200282817 127.600 > 10 37 Te 0.22222222222222 0.11111111111111 0.60088466383850 127.600 > 1 38 Te 0.55555555555556 0.11111111111111 0.60088466383850 127.600 > 1 39 Te 0.88888888888889 0.11111111111111 0.60088466383850 127.600 > 1 40 Te 0.22222222222222 0.44444444444444 0.60088466383850 127.600 > 1 41 Te 0.55555555555556 0.44444444444444 0.60088466383850 127.600 > 1 42 Te 0.88888888888889 0.44444444444444 0.60088466383850 127.600 > 1 43 Te 0.22222222222222 0.77777777777778 0.60088466383850 127.600 > 1 44 Te 0.55555555555556 0.77777777777778 0.60088466383850 127.600 > 1 45 Te 0.88888888888889 0.77777777777778 0.60088466383850 127.600 > 1 46 Te 0.11111111111111 0.22222222222222 0.39911533616150 127.600 > 10 47 Te 0.44444444444444 0.22222222222222 0.39911533616150 127.600 > 10 48 Te 0.77777777777778 0.22222222222222 0.39911533616150 127.600 > 10 49 Te 0.11111111111111 0.55555555555556 0.39911533616150 127.600 > 10 50 Te 0.44444444444444 0.55555555555556 0.39911533616150 127.600 > 10 51 Te 0.77777777777778 0.55555555555556 0.39911533616150 127.600 > 10 52 Te 0.11111111111111 0.88888888888889 0.39911533616150 127.600 > 10 53 Te 0.44444444444444 0.88888888888889 0.39911533616150 127.600 > 10 54 Te 0.77777777777778 0.88888888888889 0.39911533616150 127.600 > 10 55 Cs 0.22222222222222 0.11111111111111 0.83333333333333 132.905 > 55 56 Cs 0.55555555555556 0.11111111111111 0.83333333333333 132.905 > 55 57 Cs 0.88888888888889 0.11111111111111 0.83333333333333 132.905 > 55 58 Cs 0.22222222222222 0.44444444444444 0.83333333333333 132.905 > 55 59 Cs 0.55555555555556 0.44444444444444 0.83333333333333 132.905 > 55 60 Cs 0.88888888888889 0.44444444444444 0.83333333333333 132.905 > 55 61 Cs 0.22222222222222 0.77777777777778 0.83333333333333 132.905 > 55 62 Cs 0.55555555555556 0.77777777777778 0.83333333333333 132.905 > 55 63 Cs 0.88888888888889 0.77777777777778 0.83333333333333 132.905 > 55 64 Cs 0.11111111111111 0.22222222222222 0.16666666666667 132.905 > 55 65 Cs 0.44444444444444 0.22222222222222 0.16666666666667 132.905 > 55 66 Cs 0.77777777777778 0.22222222222222 0.16666666666667 132.905 > 55 67 Cs 0.11111111111111 0.55555555555556 0.16666666666667 132.905 > 55 68 Cs 0.44444444444444 0.55555555555556 0.16666666666667 132.905 > 55 69 Cs 0.77777777777778 0.55555555555556 0.16666666666667 132.905 > 55 70 Cs 0.11111111111111 0.88888888888889 0.16666666666667 132.905 > 55 71 Cs 0.44444444444444 0.88888888888889 0.16666666666667 132.905 > 55 72 Cs 0.77777777777778 0.88888888888889 0.16666666666667 132.905 > 55 73 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 55 74 Cs 0.33333333333333 0.00000000000000 0.50000000000000 132.905 > 55 75 Cs 0.66666666666667 0.00000000000000 0.50000000000000 132.905 > 55 76 Cs 0.00000000000000 0.33333333333333 0.50000000000000 132.905 > 55 77 Cs 0.33333333333333 0.33333333333333 0.50000000000000 132.905 > 55 78 Cs 0.66666666666667 0.33333333333333 0.50000000000000 132.905 > 55 79 Cs 0.00000000000000 0.66666666666667 0.50000000000000 132.905 > 55 80 Cs 0.33333333333333 0.66666666666667 0.50000000000000 132.905 > 55 81 Cs 0.66666666666667 0.66666666666667 0.50000000000000 132.905 > 55 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 ---------------------------- 8.7696450 0.0000000 0.0000000 0.0000000 8.7696450 0.0000000 0.0000000 0.0000000 5.6264077 -------------------------- Born effective charges -------------------------- 1 Te -3.2108385 0.0000000 0.0000000 0.0000000 -3.2108385 0.0000000 0.0000000 0.0000000 -1.9958342 2 Te -3.2108385 0.0000000 0.0000000 0.0000000 -3.2108385 0.0000000 0.0000000 0.0000000 -1.9958342 3 Cs 1.1853677 0.0000000 0.0000000 0.0000000 1.1853677 0.0000000 0.0000000 0.0000000 2.2305683 4 Nd 5.2363092 0.0000000 0.0000000 0.0000000 5.2363092 0.0000000 0.0000000 0.0000000 1.7611001 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 82, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:57:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:57:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.295078736406394 1.325064326275615 8.786525763333325 b -2.295078736406389 1.325064326275615 8.786525763333325 c 0.000000000000002 -2.650128652551234 8.786525763333325 Atomic positions (fractional): 1 Te 0.26755133050517 0.26755133050517 0.26755133050517 127.600 2 Te 0.73244866949483 0.73244866949484 0.73244866949483 127.600 3 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.770472418438352 0.000000000000000 0.000000000000000 b -6.885236209219176 11.925578936480550 0.000000000000000 c 0.000000000000000 0.000000000000000 26.359577290000001 Atomic positions (fractional): 1 Te 0.11111111111111 0.22222222222222 0.93421799717183 127.600 > 1 2 Te 0.44444444444444 0.22222222222222 0.93421799717183 127.600 > 1 3 Te 0.77777777777778 0.22222222222222 0.93421799717183 127.600 > 1 4 Te 0.11111111111111 0.55555555555556 0.93421799717183 127.600 > 1 5 Te 0.44444444444444 0.55555555555556 0.93421799717183 127.600 > 1 6 Te 0.77777777777778 0.55555555555556 0.93421799717183 127.600 > 1 7 Te 0.11111111111111 0.88888888888889 0.93421799717183 127.600 > 1 8 Te 0.44444444444444 0.88888888888889 0.93421799717183 127.600 > 1 9 Te 0.77777777777778 0.88888888888889 0.93421799717183 127.600 > 1 10 Te 0.00000000000000 0.00000000000000 0.73244866949483 127.600 > 10 11 Te 0.33333333333333 0.00000000000000 0.73244866949483 127.600 > 10 12 Te 0.66666666666667 0.00000000000000 0.73244866949483 127.600 > 10 13 Te 0.00000000000000 0.33333333333333 0.73244866949483 127.600 > 10 14 Te 0.33333333333333 0.33333333333333 0.73244866949483 127.600 > 10 15 Te 0.66666666666667 0.33333333333333 0.73244866949483 127.600 > 10 16 Te 0.00000000000000 0.66666666666667 0.73244866949483 127.600 > 10 17 Te 0.33333333333333 0.66666666666667 0.73244866949483 127.600 > 10 18 Te 0.66666666666667 0.66666666666667 0.73244866949483 127.600 > 10 19 Te 0.00000000000000 0.00000000000000 0.26755133050517 127.600 > 1 20 Te 0.33333333333333 0.00000000000000 0.26755133050517 127.600 > 1 21 Te 0.66666666666667 0.00000000000000 0.26755133050517 127.600 > 1 22 Te 0.00000000000000 0.33333333333333 0.26755133050517 127.600 > 1 23 Te 0.33333333333333 0.33333333333333 0.26755133050517 127.600 > 1 24 Te 0.66666666666667 0.33333333333333 0.26755133050517 127.600 > 1 25 Te 0.00000000000000 0.66666666666667 0.26755133050517 127.600 > 1 26 Te 0.33333333333333 0.66666666666667 0.26755133050517 127.600 > 1 27 Te 0.66666666666667 0.66666666666667 0.26755133050517 127.600 > 1 28 Te 0.22222222222222 0.11111111111111 0.06578200282817 127.600 > 10 29 Te 0.55555555555556 0.11111111111111 0.06578200282817 127.600 > 10 30 Te 0.88888888888889 0.11111111111111 0.06578200282817 127.600 > 10 31 Te 0.22222222222222 0.44444444444444 0.06578200282817 127.600 > 10 32 Te 0.55555555555556 0.44444444444444 0.06578200282817 127.600 > 10 33 Te 0.88888888888889 0.44444444444444 0.06578200282817 127.600 > 10 34 Te 0.22222222222222 0.77777777777778 0.06578200282817 127.600 > 10 35 Te 0.55555555555556 0.77777777777778 0.06578200282817 127.600 > 10 36 Te 0.88888888888889 0.77777777777778 0.06578200282817 127.600 > 10 37 Te 0.22222222222222 0.11111111111111 0.60088466383850 127.600 > 1 38 Te 0.55555555555556 0.11111111111111 0.60088466383850 127.600 > 1 39 Te 0.88888888888889 0.11111111111111 0.60088466383850 127.600 > 1 40 Te 0.22222222222222 0.44444444444444 0.60088466383850 127.600 > 1 41 Te 0.55555555555556 0.44444444444444 0.60088466383850 127.600 > 1 42 Te 0.88888888888889 0.44444444444444 0.60088466383850 127.600 > 1 43 Te 0.22222222222222 0.77777777777778 0.60088466383850 127.600 > 1 44 Te 0.55555555555556 0.77777777777778 0.60088466383850 127.600 > 1 45 Te 0.88888888888889 0.77777777777778 0.60088466383850 127.600 > 1 46 Te 0.11111111111111 0.22222222222222 0.39911533616150 127.600 > 10 47 Te 0.44444444444444 0.22222222222222 0.39911533616150 127.600 > 10 48 Te 0.77777777777778 0.22222222222222 0.39911533616150 127.600 > 10 49 Te 0.11111111111111 0.55555555555556 0.39911533616150 127.600 > 10 50 Te 0.44444444444444 0.55555555555556 0.39911533616150 127.600 > 10 51 Te 0.77777777777778 0.55555555555556 0.39911533616150 127.600 > 10 52 Te 0.11111111111111 0.88888888888889 0.39911533616150 127.600 > 10 53 Te 0.44444444444444 0.88888888888889 0.39911533616150 127.600 > 10 54 Te 0.77777777777778 0.88888888888889 0.39911533616150 127.600 > 10 55 Cs 0.22222222222222 0.11111111111111 0.83333333333333 132.905 > 55 56 Cs 0.55555555555556 0.11111111111111 0.83333333333333 132.905 > 55 57 Cs 0.88888888888889 0.11111111111111 0.83333333333333 132.905 > 55 58 Cs 0.22222222222222 0.44444444444444 0.83333333333333 132.905 > 55 59 Cs 0.55555555555556 0.44444444444444 0.83333333333333 132.905 > 55 60 Cs 0.88888888888889 0.44444444444444 0.83333333333333 132.905 > 55 61 Cs 0.22222222222222 0.77777777777778 0.83333333333333 132.905 > 55 62 Cs 0.55555555555556 0.77777777777778 0.83333333333333 132.905 > 55 63 Cs 0.88888888888889 0.77777777777778 0.83333333333333 132.905 > 55 64 Cs 0.11111111111111 0.22222222222222 0.16666666666667 132.905 > 55 65 Cs 0.44444444444444 0.22222222222222 0.16666666666667 132.905 > 55 66 Cs 0.77777777777778 0.22222222222222 0.16666666666667 132.905 > 55 67 Cs 0.11111111111111 0.55555555555556 0.16666666666667 132.905 > 55 68 Cs 0.44444444444444 0.55555555555556 0.16666666666667 132.905 > 55 69 Cs 0.77777777777778 0.55555555555556 0.16666666666667 132.905 > 55 70 Cs 0.11111111111111 0.88888888888889 0.16666666666667 132.905 > 55 71 Cs 0.44444444444444 0.88888888888889 0.16666666666667 132.905 > 55 72 Cs 0.77777777777778 0.88888888888889 0.16666666666667 132.905 > 55 73 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 55 74 Cs 0.33333333333333 0.00000000000000 0.50000000000000 132.905 > 55 75 Cs 0.66666666666667 0.00000000000000 0.50000000000000 132.905 > 55 76 Cs 0.00000000000000 0.33333333333333 0.50000000000000 132.905 > 55 77 Cs 0.33333333333333 0.33333333333333 0.50000000000000 132.905 > 55 78 Cs 0.66666666666667 0.33333333333333 0.50000000000000 132.905 > 55 79 Cs 0.00000000000000 0.66666666666667 0.50000000000000 132.905 > 55 80 Cs 0.33333333333333 0.66666666666667 0.50000000000000 132.905 > 55 81 Cs 0.66666666666667 0.66666666666667 0.50000000000000 132.905 > 55 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 ---------------------------- 8.7696450 0.0000000 0.0000000 0.0000000 8.7696450 0.0000000 0.0000000 0.0000000 5.6264077 -------------------------- Born effective charges -------------------------- 1 Te -3.2108385 0.0000000 0.0000000 0.0000000 -3.2108385 0.0000000 0.0000000 0.0000000 -1.9958342 2 Te -3.2108385 0.0000000 0.0000000 0.0000000 -3.2108385 0.0000000 0.0000000 0.0000000 -1.9958342 3 Cs 1.1853677 0.0000000 0.0000000 0.0000000 1.1853677 0.0000000 0.0000000 0.0000000 2.2305683 4 Nd 5.2363092 0.0000000 0.0000000 0.0000000 5.2363092 0.0000000 0.0000000 0.0000000 1.7611001 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.76, Number of G-points: 307, 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: 2.84e-04 2.84e-04 0.00e+00 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 1.568 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 4.248 ( 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: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 12.267 7.082 -6.858) 15.737 0.291 ( 14.227 8.214 -8.690) 18.584 0.608 ( 24.982 14.424 13.492) 31.846 1.568 ( -0.241 -0.139 1.681) 1.704 1.587 ( 1.321 0.763 -3.624) 3.932 2.311 ( -2.569 -1.483 0.009) 2.966 2.703 ( -1.000 -0.577 -0.633) 1.317 2.771 ( 4.110 2.373 1.903) 5.114 2.993 ( 0.272 0.157 0.413) 0.519 3.340 ( -1.407 -0.813 0.247) 1.644 4.183 ( -3.767 -2.175 -4.780) 6.462 4.482 ( -2.146 -1.239 -2.782) 3.726 ======================= Grid point 2 (3/231) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 13.366 7.717 -6.878) 16.897 0.583 ( 14.068 8.122 -9.287) 18.712 1.185 ( 23.101 13.337 11.905) 29.211 1.568 ( -0.402 -0.232 3.392) 3.423 1.595 ( 0.543 0.314 -7.841) 7.866 2.247 ( -3.025 -1.747 1.649) 3.863 2.677 ( -0.902 -0.521 -1.123) 1.531 2.883 ( 4.641 2.679 2.804) 6.048 3.002 ( 0.426 0.246 0.616) 0.788 3.303 ( -1.778 -1.027 0.093) 2.055 4.022 ( -10.284 -5.938 2.864) 12.216 4.418 ( -2.072 -1.196 -7.552) 7.922 ======================= Grid point 3 (4/231) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 13.608 7.857 -7.175) 17.274 0.856 ( 12.755 7.364 -10.486) 18.080 1.564 ( -0.394 -0.227 -7.564) 7.578 1.571 ( -0.381 -0.220 5.130) 5.149 1.696 ( 19.190 11.079 7.285) 23.325 2.194 ( -2.766 -1.597 6.584) 7.318 2.665 ( 0.265 0.153 -1.408) 1.441 2.969 ( 1.902 1.098 2.326) 3.199 3.015 ( 0.525 0.303 0.604) 0.856 3.266 ( -1.365 -0.788 -0.787) 1.761 3.761 ( -12.964 -7.485 1.891) 15.088 4.348 ( -2.378 -1.373 -6.434) 6.995 ======================= Grid point 4 (5/231) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 11.751 6.784 -7.637) 15.571 1.080 ( 10.041 5.797 -11.465) 16.306 1.556 ( 2.149 1.241 -5.092) 5.665 1.583 ( -0.045 -0.026 6.632) 6.632 2.018 ( 3.599 2.078 5.669) 7.029 2.201 ( 4.439 2.563 9.084) 10.430 2.683 ( 1.684 0.972 -1.426) 2.411 2.964 ( -2.846 -1.643 0.872) 3.399 3.028 ( 0.416 0.240 0.489) 0.685 3.246 ( 0.151 0.087 -1.542) 1.552 3.495 ( -10.146 -5.858 0.071) 11.716 4.277 ( -2.473 -1.428 -4.371) 5.221 ======================= Grid point 5 (6/231) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 8.445 4.876 -8.792) 13.130 1.259 ( 7.442 4.297 -6.884) 11.010 1.609 ( 0.619 0.357 6.494) 6.533 1.638 ( 5.572 3.217 -1.830) 6.689 1.957 ( -7.442 -4.297 8.968) 12.420 2.320 ( 0.617 0.356 0.744) 1.030 2.726 ( 2.286 1.320 -1.121) 2.867 2.895 ( -1.747 -1.009 1.081) 2.289 3.034 ( 0.022 0.013 0.360) 0.361 3.261 ( 0.418 0.242 -0.697) 0.848 3.335 ( -3.340 -1.929 -0.993) 3.983 4.215 ( -2.105 -1.215 -2.488) 3.478 ======================= Grid point 6 (7/231) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 2.304 1.330 -2.817) 3.874 1.414 ( 6.891 3.978 -4.151) 8.975 1.639 ( 0.558 0.322 2.725) 2.800 1.751 ( 3.298 1.904 -0.354) 3.825 1.797 ( -6.870 -3.966 5.400) 9.596 2.258 ( -3.227 -1.863 -1.503) 4.018 2.765 ( 1.154 0.666 -0.448) 1.406 2.900 ( 0.748 0.432 0.994) 1.316 3.032 ( -0.146 -0.084 0.156) 0.229 3.224 ( -1.568 -0.905 -0.467) 1.869 3.343 ( 1.370 0.791 -0.214) 1.596 4.174 ( -0.935 -0.540 -0.828) 1.361 ======================= Grid point 14 (8/231) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -0.000 13.693 13.781) 19.427 0.371 ( -0.000 18.141 4.353) 18.656 0.549 ( -0.000 26.597 4.384) 26.956 1.542 ( 0.000 -1.376 -4.150) 4.372 1.606 ( -0.000 2.808 0.628) 2.877 2.308 ( -0.000 -3.977 -0.598) 4.022 2.711 ( -0.000 -0.874 1.044) 1.361 2.759 ( 0.000 4.196 -0.750) 4.263 2.990 ( 0.000 0.189 -0.337) 0.386 3.341 ( -0.000 -1.614 0.400) 1.662 4.126 ( 0.000 -0.978 -15.447) 15.478 4.514 ( -0.000 -2.558 2.979) 3.927 ======================= Grid point 15 (9/231) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -1.578 13.278 9.919) 16.649 0.637 ( 3.799 21.250 -6.082) 22.427 1.013 ( 18.691 18.770 10.816) 28.612 1.526 ( 1.490 -2.051 -5.528) 6.082 1.626 ( -1.324 3.193 0.041) 3.457 2.250 ( -0.976 -4.265 -1.628) 4.668 2.702 ( -1.330 0.135 -0.015) 1.337 2.816 ( 3.169 1.583 1.178) 3.733 3.012 ( 1.484 1.675 0.186) 2.245 3.315 ( -1.069 -1.748 0.409) 2.089 4.064 ( -1.172 -7.638 -2.843) 8.233 4.438 ( -5.047 -1.438 -3.554) 6.338 ======================= Grid point 16 (10/231) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 8.138 9.431 2.485) 12.703 0.883 ( 4.197 19.629 -8.478) 21.790 1.493 ( 9.048 4.909 -3.278) 10.803 1.532 ( 8.985 4.991 5.581) 11.696 1.635 ( -0.038 5.426 0.942) 5.508 2.200 ( 0.106 -4.222 1.720) 4.560 2.680 ( -1.532 1.117 -0.675) 2.012 2.874 ( 3.696 -3.406 1.745) 5.320 3.067 ( 1.018 4.512 0.715) 4.680 3.279 ( -1.441 -1.274 -0.134) 1.928 3.899 ( -9.053 -7.983 1.830) 12.208 4.332 ( -2.766 -3.202 -6.637) 7.871 ======================= Grid point 17 (11/231) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.776 6.145 -2.360) 12.627 1.099 ( 4.137 15.674 -9.845) 18.966 1.508 ( 2.255 0.594 -5.881) 6.326 1.616 ( -0.652 1.209 4.630) 4.830 1.947 ( 11.581 9.257 4.739) 15.565 2.190 ( 1.995 -1.923 6.427) 6.999 2.675 ( -0.113 1.471 -0.857) 1.706 2.881 ( 2.254 -6.196 1.221) 6.705 3.121 ( -1.134 5.628 0.390) 5.755 3.246 ( -0.945 -0.568 -1.203) 1.632 3.647 ( -12.833 -5.018 1.016) 13.816 4.247 ( -0.426 -5.205 -5.290) 7.434 ======================= Grid point 18 (12/231) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 10.070 3.224 -5.214) 11.789 1.269 ( 4.107 11.388 -8.103) 14.568 1.567 ( 3.163 1.722 -0.085) 3.602 1.645 ( 0.926 2.863 4.241) 5.200 2.048 ( -2.690 -1.161 4.268) 5.177 2.304 ( 4.130 2.984 3.746) 6.324 2.699 ( 1.592 1.328 -1.049) 2.323 2.848 ( 1.239 -5.679 1.201) 5.935 3.129 ( -3.968 5.335 -0.106) 6.650 3.250 ( 1.593 1.582 -1.269) 2.579 3.416 ( -9.828 -2.415 -0.138) 10.121 4.185 ( 0.620 -5.447 -3.220) 6.358 ======================= Grid point 19 (13/231) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 8.637 1.012 -5.231) 10.148 1.417 ( 3.516 9.840 -4.800) 11.499 1.602 ( 1.115 -3.375 5.676) 6.697 1.733 ( 2.955 4.185 0.225) 5.128 1.954 ( -8.524 1.094 3.234) 9.182 2.308 ( -3.677 -0.645 -0.371) 3.751 2.741 ( 2.176 0.807 -1.019) 2.535 2.848 ( 2.634 -2.798 1.629) 4.173 3.117 ( -3.460 5.734 0.232) 6.701 3.264 ( -5.042 0.249 -0.358) 5.060 3.314 ( 2.300 0.395 -0.692) 2.434 4.144 ( 1.182 -4.547 -1.532) 4.942 ======================= Grid point 20 (14/231) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 3.473 -2.428 -2.114) 4.736 1.525 ( -1.284 6.022 -2.189) 6.535 1.573 ( 0.023 -5.550 2.465) 6.073 1.766 ( 0.236 -1.033 -0.515) 1.178 1.876 ( -5.936 8.783 -0.538) 10.615 2.265 ( -0.903 2.391 2.508) 3.581 2.767 ( 0.490 -0.287 -0.299) 0.642 2.858 ( 1.463 -3.445 -0.108) 3.744 3.119 ( -4.142 6.848 0.042) 8.003 3.215 ( 0.177 0.165 0.266) 0.360 3.344 ( 0.244 -0.262 -0.287) 0.459 4.132 ( 2.382 -3.435 -0.040) 4.180 ======================= Grid point 21 (15/231) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -3.371 -7.203 4.389) 9.084 1.451 ( -7.581 1.590 3.004) 8.308 1.556 ( 1.703 -3.425 -4.327) 5.776 1.737 ( -5.051 -0.515 0.907) 5.157 1.909 ( 0.942 9.386 -6.489) 11.450 2.324 ( 1.285 2.664 3.047) 4.246 2.749 ( -1.538 -1.335 0.589) 2.120 2.834 ( 0.972 -3.990 -1.522) 4.379 3.115 ( -3.213 6.122 -0.045) 6.914 3.268 ( 2.127 4.262 0.637) 4.806 3.318 ( -0.893 -1.694 0.232) 1.929 4.157 ( 4.024 -3.072 1.397) 5.251 ======================= Grid point 22 (16/231) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -7.158 -9.315 7.381) 13.874 1.343 ( -9.765 1.944 8.718) 13.234 1.543 ( 0.820 -0.722 -5.517) 5.624 1.629 ( -5.654 -0.305 0.720) 5.708 1.997 ( 2.624 4.536 -7.131) 8.849 2.272 ( -8.330 -2.937 -3.359) 9.450 2.708 ( -1.796 -0.948 0.974) 2.252 2.840 ( 4.652 -4.044 -0.692) 6.203 3.129 ( -2.915 6.322 -0.001) 6.961 3.261 ( -1.742 -0.459 1.076) 2.098 3.418 ( 6.816 6.822 0.197) 9.645 4.212 ( 5.264 -3.111 2.798) 6.724 ======================= Grid point 23 (17/231) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -10.753 -10.049 6.363) 16.034 1.187 ( -15.685 3.566 10.131) 19.009 1.537 ( 0.596 -0.322 -2.103) 2.209 1.585 ( -0.224 -0.053 0.148) 0.274 1.912 ( -16.503 -4.584 -2.735) 17.345 2.124 ( 2.121 -0.227 -8.578) 8.839 2.684 ( -1.059 0.402 1.037) 1.536 2.871 ( 3.895 -5.063 -1.032) 6.470 3.116 ( -4.612 3.998 -0.583) 6.132 3.256 ( 0.691 0.198 1.083) 1.299 3.639 ( 10.208 8.342 -0.836) 13.209 4.288 ( 5.801 -2.432 3.927) 7.415 ======================= Grid point 24 (18/231) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -12.372 -8.089 4.150) 15.353 0.957 ( -18.980 4.055 7.804) 20.919 1.435 ( -20.433 -6.958 -7.543) 22.865 1.545 ( 0.586 -0.366 -1.038) 1.247 1.644 ( -3.370 0.770 3.772) 5.117 2.178 ( 4.898 0.188 -3.109) 5.804 2.687 ( -0.090 1.337 0.889) 1.608 2.860 ( 0.657 -4.302 -1.382) 4.566 3.061 ( -4.520 1.735 -0.535) 4.871 3.281 ( 1.550 0.355 0.236) 1.607 3.885 ( 11.045 4.873 -1.544) 12.170 4.377 ( 5.192 -0.883 3.637) 6.401 ======================= Grid point 25 (19/231) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -12.068 -0.000 0.000) 12.068 0.671 ( -19.774 -0.000 0.000) 19.774 0.958 ( -27.307 -0.000 0.000) 27.307 1.553 ( 0.679 0.000 -0.000) 0.679 1.623 ( -1.779 -0.000 0.000) 1.779 2.257 ( 4.447 0.000 -0.000) 4.447 2.702 ( 0.544 0.000 -0.000) 0.544 2.811 ( -3.089 -0.000 0.000) 3.089 3.011 ( -2.148 -0.000 0.000) 2.148 3.313 ( 1.963 0.000 -0.000) 1.963 4.077 ( 9.216 0.000 -0.000) 9.216 4.455 ( 3.436 0.000 -0.000) 3.436 ======================= Grid point 28 (20/231) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.000 14.680 12.340) 19.177 0.753 ( -0.000 18.457 4.667) 19.038 1.071 ( 0.000 24.614 3.537) 24.866 1.471 ( 0.000 -2.326 -7.310) 7.671 1.672 ( 0.000 3.309 -0.226) 3.316 2.197 ( 0.000 -6.225 -3.054) 6.934 2.699 ( -0.000 -0.905 1.166) 1.476 2.849 ( 0.000 4.987 -0.811) 5.053 2.994 ( 0.000 0.495 -0.260) 0.559 3.307 ( -0.000 -1.926 0.298) 1.949 3.965 ( 0.000 -9.721 -3.343) 10.279 4.470 ( 0.000 -2.373 -1.560) 2.840 ======================= Grid point 29 (21/231) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -6.786 15.956 12.498) 21.374 0.999 ( 2.711 18.471 -3.538) 19.001 1.415 ( 7.968 12.345 -1.482) 14.767 1.455 ( 5.992 3.067 0.613) 6.759 1.692 ( -0.597 4.334 -1.747) 4.710 2.132 ( 1.105 -6.820 -0.928) 6.971 2.702 ( 0.295 -0.287 0.623) 0.747 2.847 ( -2.433 1.198 -0.005) 2.712 3.056 ( 4.280 2.592 0.064) 5.004 3.284 ( -0.682 -1.429 0.034) 1.584 3.863 ( 0.458 -11.646 -0.747) 11.679 4.381 ( -6.252 -2.508 -3.102) 7.416 ======================= Grid point 30 (22/231) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -1.677 13.859 8.511) 16.350 1.169 ( 1.407 13.346 -8.816) 16.056 1.462 ( 3.202 3.209 -6.165) 7.653 1.641 ( 0.809 0.882 4.336) 4.498 1.872 ( 10.283 12.080 0.787) 15.884 2.116 ( 4.237 -4.222 3.058) 6.718 2.702 ( -0.733 1.035 0.190) 1.282 2.818 ( -0.364 -2.634 0.929) 2.816 3.149 ( 2.783 3.535 -0.158) 4.502 3.258 ( -1.232 -0.625 -0.471) 1.459 3.739 ( -3.433 -9.127 0.444) 9.761 4.226 ( -6.054 -4.171 -4.095) 8.416 ======================= Grid point 31 (23/231) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 1.623 9.532 3.194) 10.183 1.282 ( 3.393 8.511 -6.778) 11.397 1.555 ( 2.279 5.909 -2.541) 6.824 1.668 ( 0.650 1.427 5.193) 5.424 2.030 ( 4.061 -0.793 -2.218) 4.694 2.258 ( 6.980 5.235 3.541) 9.416 2.703 ( -0.462 1.429 0.183) 1.513 2.789 ( 0.441 -3.592 1.610) 3.961 3.208 ( -0.699 3.090 -0.508) 3.209 3.235 ( 0.541 0.398 -1.074) 1.266 3.577 ( -8.741 -2.673 0.297) 9.146 4.101 ( -0.895 -6.759 -3.270) 7.562 ======================= Grid point 32 (24/231) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 3.547 6.423 0.288) 7.343 1.423 ( 5.175 8.235 -2.553) 10.056 1.589 ( -0.632 -1.368 4.371) 4.624 1.734 ( 1.722 3.736 0.546) 4.149 2.061 ( -0.616 2.729 -1.876) 3.368 2.344 ( -0.540 0.898 -1.469) 1.805 2.717 ( 0.812 0.831 -0.176) 1.176 2.791 ( 2.088 -1.894 2.475) 3.751 3.191 ( -1.716 1.558 -0.310) 2.338 3.278 ( 2.063 0.333 -0.703) 2.205 3.422 ( -9.482 3.923 -0.055) 10.262 4.045 ( 2.687 -7.117 -1.757) 7.807 ======================= Grid point 33 (25/231) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 2.843 3.186 -1.415) 4.498 1.540 ( -0.874 -1.143 2.096) 2.542 1.592 ( 2.072 4.813 1.723) 5.516 1.748 ( -0.631 -1.879 -1.060) 2.248 2.058 ( -4.895 8.853 -2.964) 10.541 2.323 ( -1.548 2.063 1.248) 2.865 2.742 ( 1.645 -0.309 -0.587) 1.773 2.807 ( 1.203 -2.625 1.112) 3.094 3.200 ( 0.775 2.000 0.246) 2.159 3.255 ( -3.263 -1.214 -0.145) 3.484 3.375 ( -3.364 6.660 -0.297) 7.468 4.032 ( 3.694 -6.196 -0.575) 7.236 ======================= Grid point 34 (26/231) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -1.579 -1.830 0.045) 2.417 1.499 ( -0.165 -2.422 -0.091) 2.429 1.568 ( -5.871 -0.687 -1.984) 6.235 1.769 ( 1.285 1.842 0.696) 2.352 2.052 ( -5.760 9.687 -3.197) 11.715 2.358 ( 0.305 4.286 4.802) 6.444 2.749 ( 0.154 -1.491 -0.206) 1.513 2.786 ( 0.093 -3.561 -0.825) 3.656 3.201 ( -2.081 0.787 0.315) 2.247 3.256 ( 2.991 1.650 0.024) 3.416 3.376 ( -3.927 6.386 -0.198) 7.499 4.042 ( 4.504 -5.998 0.420) 7.512 ======================= Grid point 35 (27/231) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -5.616 -4.520 3.248) 7.907 1.459 ( -3.645 -2.148 0.939) 4.334 1.506 ( 1.136 0.853 -3.107) 3.417 1.746 ( -5.922 0.612 0.940) 6.027 2.041 ( -3.470 6.693 -3.885) 8.481 2.377 ( -5.070 1.187 2.160) 5.638 2.724 ( -0.932 -1.231 0.076) 1.546 2.754 ( 1.230 -3.154 -0.914) 3.507 3.201 ( -0.373 2.486 0.669) 2.601 3.285 ( -0.406 -1.762 0.016) 1.808 3.422 ( 1.133 9.994 -0.107) 10.059 4.073 ( 6.115 -5.960 1.279) 8.634 ======================= Grid point 36 (28/231) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -9.746 -3.821 3.035) 10.899 1.404 ( -3.788 -0.054 4.554) 5.923 1.533 ( 1.268 1.914 -3.342) 4.055 1.620 ( -7.494 -0.948 0.418) 7.566 2.045 ( -0.478 2.658 -1.502) 3.090 2.193 ( -14.713 -2.459 -2.760) 15.171 2.705 ( -0.821 0.156 0.415) 0.933 2.771 ( 3.408 -2.261 -0.322) 4.103 3.212 ( -2.704 2.361 -0.146) 3.593 3.252 ( -0.348 -0.929 0.742) 1.239 3.571 ( 6.297 6.525 -0.398) 9.076 4.146 ( 7.775 -3.697 1.537) 8.745 ======================= Grid point 37 (29/231) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -12.827 -0.000 0.000) 12.827 1.270 ( -14.019 -0.000 0.000) 14.019 1.537 ( -0.679 -0.000 0.000) 0.679 1.562 ( -0.441 -0.000 0.000) 0.441 1.860 ( -19.819 -0.000 0.000) 19.819 2.094 ( 3.934 0.000 -0.000) 3.934 2.698 ( -0.367 -0.000 0.000) 0.367 2.809 ( 2.543 0.000 -0.000) 2.543 3.151 ( -4.901 -0.000 0.000) 4.901 3.262 ( 0.995 0.000 -0.000) 0.995 3.736 ( 9.371 0.000 -0.000) 9.371 4.264 ( 7.635 0.000 -0.000) 7.635 ======================= Grid point 42 (30/231) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -0.000 15.138 10.128) 18.214 1.127 ( -0.000 17.193 3.628) 17.572 1.375 ( 0.000 -2.590 -8.579) 8.961 1.510 ( -0.000 15.819 3.813) 16.272 1.725 ( 0.000 5.821 -7.383) 9.401 2.049 ( -0.000 -7.753 2.380) 8.110 2.693 ( -0.000 -0.097 0.343) 0.357 2.923 ( 0.000 2.772 -0.667) 2.851 3.007 ( 0.000 0.831 0.106) 0.838 3.276 ( 0.000 -1.125 -0.250) 1.153 3.731 ( -0.000 -12.714 -0.366) 12.719 4.405 ( 0.000 -3.212 -2.403) 4.012 ======================= Grid point 43 (31/231) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -7.735 13.963 11.154) 19.473 1.246 ( -1.228 7.486 -8.019) 11.039 1.425 ( 5.827 7.225 -3.586) 9.951 1.632 ( 2.220 0.785 2.238) 3.248 1.828 ( 5.285 6.786 -7.824) 11.628 2.035 ( 3.403 0.699 7.750) 8.493 2.702 ( 0.735 0.236 -0.046) 0.773 2.862 ( -5.109 0.225 0.394) 5.130 3.101 ( 5.869 1.933 -0.251) 6.185 3.265 ( -0.326 -0.381 -0.566) 0.756 3.625 ( 1.845 -12.091 -0.092) 12.232 4.306 ( -6.500 -3.369 -2.645) 7.784 ======================= Grid point 44 (32/231) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -3.859 6.983 3.291) 8.630 1.305 ( 0.195 9.081 -0.830) 9.121 1.574 ( 3.037 7.380 -4.110) 8.977 1.677 ( 1.533 1.267 5.356) 5.714 1.890 ( 6.890 -4.644 -6.419) 10.499 2.223 ( 6.248 9.631 3.466) 11.992 2.717 ( 0.519 0.561 0.179) 0.785 2.793 ( -2.980 -0.851 1.647) 3.510 3.199 ( 3.387 1.866 -0.641) 3.920 3.253 ( -1.112 0.496 -0.743) 1.426 3.562 ( 2.867 -8.882 -0.121) 9.334 4.131 ( -8.585 -3.501 -2.497) 9.602 ======================= Grid point 45 (33/231) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -0.070 7.483 4.599) 8.784 1.410 ( 3.199 7.177 0.708) 7.890 1.611 ( -1.422 -0.823 3.287) 3.675 1.743 ( 1.692 3.003 0.625) 3.503 1.993 ( 9.010 1.525 -6.905) 11.454 2.355 ( 0.610 4.068 -2.686) 4.913 2.731 ( -0.288 1.256 0.872) 1.556 2.763 ( 0.009 -1.114 2.821) 3.033 3.227 ( -1.821 0.207 -0.316) 1.860 3.249 ( 1.515 0.456 -0.636) 1.705 3.544 ( 0.170 -1.009 -0.182) 1.039 3.971 ( -4.150 -4.649 -1.645) 6.446 ======================= Grid point 46 (34/231) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -1.079 6.997 4.202) 8.232 1.550 ( 2.081 1.753 1.208) 2.977 1.582 ( 2.192 1.344 5.147) 5.754 1.753 ( -1.904 -1.056 -2.855) 3.591 2.143 ( 4.790 7.004 -4.935) 9.816 2.346 ( -1.230 1.395 -3.746) 4.182 2.732 ( -0.673 0.455 0.998) 1.287 2.772 ( 0.913 -1.872 2.058) 2.928 3.206 ( -0.556 0.252 0.124) 0.623 3.254 ( -0.162 -1.869 -0.049) 1.877 3.535 ( -4.206 6.701 -0.287) 7.917 3.905 ( 2.487 -6.340 -0.659) 6.843 ======================= Grid point 47 (35/231) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -3.503 3.048 1.942) 5.033 1.507 ( -2.209 -1.538 1.895) 3.293 1.635 ( -5.197 -2.420 -4.265) 7.145 1.745 ( 4.867 2.875 2.508) 6.184 2.217 ( -3.766 8.714 -4.200) 10.381 2.382 ( 3.518 2.351 1.809) 4.602 2.725 ( -0.035 -1.129 0.453) 1.217 2.757 ( -0.230 -2.760 0.285) 2.785 3.216 ( 0.744 0.126 0.178) 0.775 3.223 ( -0.133 -1.653 0.014) 1.658 3.534 ( -4.941 8.867 -0.202) 10.153 3.902 ( 4.477 -6.949 -0.043) 8.267 ======================= Grid point 48 (36/231) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -5.749 -0.792 0.617) 5.836 1.482 ( -1.351 0.943 -1.110) 1.987 1.518 ( -3.360 -2.610 -0.492) 4.283 1.811 ( -0.515 1.234 0.666) 1.494 2.182 ( -6.465 4.556 -2.113) 8.187 2.458 ( -0.252 2.707 3.228) 4.220 2.706 ( -0.091 -1.946 -1.629) 2.540 2.729 ( -0.165 -1.627 0.525) 1.718 3.212 ( 0.529 0.325 0.458) 0.771 3.248 ( 2.065 -0.804 -0.345) 2.243 3.539 ( -3.703 7.203 -0.102) 8.100 3.920 ( 5.324 -5.515 0.309) 7.672 ======================= Grid point 49 (37/231) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -6.552 -0.000 0.000) 6.552 1.436 ( -2.165 -0.000 0.000) 2.165 1.508 ( 1.383 0.000 -0.000) 1.383 1.757 ( -6.602 -0.000 0.000) 6.602 2.099 ( -4.819 -0.000 0.000) 4.819 2.395 ( -9.268 -0.000 0.000) 9.268 2.711 ( 2.215 0.000 -0.000) 2.215 2.718 ( -0.523 -0.000 0.000) 0.523 3.233 ( 1.020 0.000 -0.000) 1.020 3.259 ( -0.340 -0.000 0.000) 0.340 3.547 ( 0.629 0.000 -0.000) 0.629 3.997 ( 7.226 0.000 -0.000) 7.226 ======================= Grid point 56 (38/231) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.000 -1.305 -9.711) 9.799 1.390 ( -0.000 12.934 9.446) 16.017 1.411 ( 0.000 8.777 -5.905) 10.579 1.611 ( -0.000 0.857 1.469) 1.701 1.786 ( 0.000 -3.155 -2.422) 3.977 2.091 ( -0.000 11.759 6.777) 13.572 2.699 ( 0.000 0.848 -0.782) 1.154 2.941 ( -0.000 -0.701 -0.062) 0.703 3.025 ( -0.000 0.887 0.429) 0.986 3.262 ( 0.000 0.029 -0.799) 0.799 3.498 ( -0.000 -10.562 0.031) 10.562 4.321 ( 0.000 -3.879 -2.483) 4.606 ======================= Grid point 57 (39/231) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -2.048 -0.621 -6.740) 7.071 1.471 ( -1.259 4.091 -0.793) 4.353 1.514 ( 5.066 7.745 -2.713) 9.644 1.678 ( 1.620 -0.622 8.690) 8.862 1.758 ( 1.892 0.056 -2.828) 3.403 2.261 ( 3.017 12.112 3.197) 12.885 2.712 ( 0.624 1.011 -0.764) 1.412 2.858 ( -4.900 -1.152 1.302) 5.199 3.125 ( 6.842 0.650 -0.103) 6.873 3.264 ( 0.078 0.823 -0.941) 1.252 3.417 ( 1.731 -8.844 -0.163) 9.013 4.224 ( -5.883 -3.453 -2.277) 7.192 ======================= Grid point 58 (40/231) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 4.129 2.631 0.003) 4.896 1.486 ( -0.936 3.566 0.471) 3.717 1.636 ( -1.557 -1.457 5.025) 5.459 1.687 ( 7.031 0.059 -0.027) 7.032 1.855 ( 5.108 5.860 -4.760) 9.115 2.391 ( 0.466 6.667 -1.745) 6.907 2.735 ( 0.939 1.100 0.789) 1.647 2.789 ( -2.720 -0.902 1.866) 3.419 3.217 ( 2.855 0.419 -0.016) 2.885 3.262 ( -1.553 0.522 -0.892) 1.865 3.415 ( 7.470 -5.550 -0.126) 9.307 4.065 ( -8.532 -2.055 -1.598) 8.920 ======================= Grid point 59 (41/231) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 4.310 6.167 5.627) 9.396 1.521 ( 1.974 2.226 0.975) 3.131 1.592 ( -0.786 -3.165 3.345) 4.672 1.763 ( -0.577 1.152 -1.173) 1.742 2.017 ( 10.693 3.252 -5.333) 12.384 2.400 ( -2.949 3.298 -4.569) 6.360 2.753 ( -0.898 -1.622 2.242) 2.909 2.762 ( -0.060 1.185 0.955) 1.523 3.226 ( -1.523 -0.304 0.271) 1.576 3.240 ( 0.036 -0.784 -0.226) 0.817 3.529 ( 8.193 -0.426 -0.222) 8.207 3.910 ( -7.338 -1.204 -0.704) 7.469 ======================= Grid point 60 (42/231) ======================= q-point: ( 0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -4.135 3.962 4.074) 7.028 1.536 ( -1.329 -0.841 1.632) 2.267 1.654 ( 4.402 0.493 -1.818) 4.788 1.702 ( -2.236 -0.771 0.049) 2.366 2.224 ( 11.210 2.842 -2.541) 11.841 2.363 ( -2.988 1.915 -2.293) 4.225 2.729 ( -0.527 -1.438 1.218) 1.957 2.758 ( -1.660 0.077 0.540) 1.747 3.208 ( -0.401 0.029 0.251) 0.474 3.221 ( -0.759 -1.202 -0.029) 1.422 3.653 ( 3.375 5.028 -0.186) 6.059 3.796 ( -2.761 -4.478 -0.097) 5.262 ======================= Grid point 61 (43/231) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -7.090 -0.000 0.000) 7.090 1.513 ( -1.467 -0.000 0.000) 1.467 1.570 ( -5.125 -0.000 0.000) 5.125 1.788 ( 4.236 0.000 -0.000) 4.236 2.301 ( -4.988 -0.000 0.000) 4.988 2.412 ( 7.928 0.000 -0.000) 7.928 2.718 ( -2.483 -0.000 0.000) 2.483 2.720 ( 0.060 0.000 -0.000) 0.060 3.204 ( 0.121 0.000 -0.000) 0.121 3.218 ( 0.979 0.000 -0.000) 0.979 3.659 ( -5.802 -0.000 0.000) 5.802 3.798 ( 5.837 0.000 -0.000) 5.837 ======================= Grid point 70 (44/231) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 -1.177 -6.597) 6.701 1.316 ( 0.000 -6.388 -13.676) 15.095 1.647 ( -0.000 -7.012 8.387) 10.932 1.661 ( -0.000 9.706 6.018) 11.420 1.795 ( 0.000 8.411 0.266) 8.415 2.363 ( -0.000 11.078 2.830) 11.434 2.714 ( 0.000 1.185 -1.381) 1.820 2.904 ( -0.000 -3.029 1.234) 3.271 3.043 ( -0.000 0.534 0.508) 0.737 3.268 ( 0.000 0.942 -0.732) 1.193 3.340 ( -0.000 -5.440 -0.670) 5.481 4.232 ( 0.000 -3.593 -2.098) 4.160 ======================= Grid point 71 (45/231) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 2.055 0.053 -2.385) 3.149 1.336 ( 10.052 -5.554 -9.852) 15.131 1.598 ( -0.527 -5.699 5.391) 7.863 1.751 ( -0.611 8.048 5.036) 9.513 1.873 ( 0.232 5.864 -0.718) 5.912 2.456 ( -0.583 6.617 0.285) 6.649 2.730 ( 1.021 1.111 -0.470) 1.581 2.835 ( -3.543 -1.848 1.496) 4.267 3.129 ( 7.327 -0.241 0.346) 7.339 3.283 ( 0.332 1.365 -0.678) 1.560 3.292 ( 0.401 -3.911 -0.481) 3.961 4.155 ( -4.753 -2.377 -1.477) 5.515 ======================= Grid point 72 (46/231) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 9.171 3.743 3.674) 10.565 1.436 ( 9.508 -4.021 -6.481) 12.189 1.555 ( -0.873 -3.071 2.674) 4.164 1.829 ( -1.242 5.670 4.723) 7.483 1.910 ( 2.600 0.971 -3.574) 4.525 2.466 ( -2.694 2.448 -2.038) 4.172 2.760 ( 0.850 0.572 1.421) 1.752 2.777 ( -2.031 -0.827 0.129) 2.197 3.221 ( 2.183 0.016 0.426) 2.224 3.251 ( -1.248 -0.840 -0.512) 1.589 3.359 ( 8.498 -0.678 -0.121) 8.526 4.033 ( -7.308 -0.635 -0.598) 7.359 ======================= Grid point 73 (47/231) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 5.058 0.000 -0.000) 5.058 1.517 ( 3.872 0.000 -0.000) 3.872 1.533 ( 2.959 0.000 -0.000) 2.959 1.787 ( -6.013 -0.000 0.000) 6.013 2.030 ( 10.773 0.000 -0.000) 10.773 2.424 ( -3.065 -0.000 0.000) 3.065 2.738 ( -1.406 -0.000 0.000) 1.406 2.778 ( -0.109 -0.000 0.000) 0.109 3.223 ( -0.777 -0.000 0.000) 0.777 3.229 ( -1.087 -0.000 0.000) 1.087 3.524 ( 10.401 0.000 -0.000) 10.401 3.899 ( -8.066 -0.000 0.000) 8.066 ======================= Grid point 85 (48/231) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 -4.108 -5.288) 6.696 1.156 ( 0.000 -0.398 -2.400) 2.433 1.570 ( -0.000 -3.134 2.566) 4.051 1.817 ( -0.000 3.569 2.193) 4.189 1.926 ( 0.000 3.704 0.251) 3.713 2.521 ( -0.000 3.840 0.891) 3.942 2.725 ( 0.000 0.567 -0.731) 0.925 2.859 ( -0.000 -1.724 0.981) 1.983 3.051 ( -0.000 0.129 0.238) 0.271 3.264 ( -0.000 -1.301 -0.142) 1.308 3.293 ( 0.000 0.605 -0.627) 0.871 4.170 ( 0.000 -1.591 -0.879) 1.817 ======================= Grid point 86 (49/231) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 6.775 0.000 -0.000) 6.775 1.227 ( 8.481 0.000 -0.000) 8.481 1.556 ( -0.350 -0.000 0.000) 0.350 1.850 ( 1.587 0.000 -0.000) 1.587 1.927 ( -2.079 -0.000 0.000) 2.079 2.520 ( -2.221 -0.000 0.000) 2.221 2.741 ( 1.482 0.000 -0.000) 1.482 2.819 ( -3.009 -0.000 0.000) 3.009 3.126 ( 7.292 0.000 -0.000) 7.292 3.254 ( -0.325 -0.000 0.000) 0.325 3.297 ( 0.493 0.000 -0.000) 0.493 4.125 ( -4.124 -0.000 0.000) 4.124 ======================= Grid point 187 (50/231) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( -0.000 0.000 18.888) 18.888 0.167 ( -0.000 0.000 18.888) 18.888 0.251 ( -0.000 0.000 28.724) 28.724 1.557 ( 0.000 -0.000 -2.607) 2.607 1.557 ( 0.000 -0.000 -2.607) 2.607 2.719 ( -0.000 0.000 0.555) 0.555 2.719 ( -0.000 0.000 0.555) 0.555 2.779 ( 0.000 -0.000 -8.833) 8.833 2.989 ( -0.000 0.000 0.022) 0.022 2.989 ( 0.000 0.000 0.022) 0.022 3.383 ( -0.000 0.000 5.607) 5.607 4.638 ( 0.000 -0.000 -0.292) 0.292 ======================= Grid point 188 (51/231) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 7.893 4.557 5.952) 10.885 0.281 ( 8.801 5.082 7.570) 12.673 0.746 ( 22.920 13.233 17.222) 31.576 1.544 ( 0.175 0.101 -6.072) 6.075 1.571 ( 0.779 0.450 -0.941) 1.302 2.306 ( -3.966 -2.290 -1.355) 4.776 2.700 ( -1.315 -0.759 -0.078) 1.521 2.791 ( 4.550 2.627 2.571) 5.849 2.997 ( 0.400 0.231 0.410) 0.617 3.343 ( -1.272 -0.734 0.268) 1.493 4.056 ( 11.931 6.888 -20.708) 24.872 4.477 ( -8.236 -4.755 0.723) 9.538 ======================= Grid point 189 (52/231) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 11.845 6.839 -1.180) 13.728 0.532 ( 11.898 6.869 -1.575) 13.829 1.288 ( 21.247 12.267 10.564) 26.712 1.524 ( 0.110 0.063 -7.264) 7.265 1.587 ( 0.647 0.374 0.892) 1.164 2.250 ( -1.171 -0.676 -1.094) 1.739 2.669 ( -1.148 -0.663 -0.678) 1.489 2.909 ( 4.600 2.656 3.248) 6.226 3.008 ( 0.459 0.265 0.604) 0.803 3.305 ( -2.052 -1.185 0.345) 2.394 4.044 ( -8.528 -4.924 1.923) 10.034 4.338 ( -2.228 -1.286 -10.275) 10.592 ======================= Grid point 190 (53/231) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 12.702 7.333 -4.017) 15.207 0.782 ( 11.196 6.464 -6.140) 14.312 1.481 ( 1.117 0.645 -10.256) 10.336 1.606 ( 0.653 0.377 2.907) 3.003 1.778 ( 16.955 9.789 10.050) 22.007 2.238 ( -0.356 -0.206 3.401) 3.426 2.653 ( 0.122 0.071 -1.147) 1.156 2.989 ( 1.359 0.785 2.212) 2.712 3.020 ( 0.496 0.287 0.596) 0.827 3.259 ( -1.866 -1.077 -0.660) 2.254 3.779 ( -13.846 -7.994 2.216) 16.140 4.284 ( -1.027 -0.593 -7.957) 8.045 ======================= Grid point 191 (54/231) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 9.603 5.544 -8.689) 14.088 1.003 ( 11.191 6.461 -5.773) 14.153 1.513 ( 4.076 2.353 -4.480) 6.498 1.633 ( 0.739 0.427 4.884) 4.958 2.062 ( 4.057 2.342 4.297) 6.356 2.274 ( 3.260 1.882 7.274) 8.191 2.670 ( 1.683 0.972 -1.413) 2.403 2.970 ( -3.256 -1.880 0.566) 3.802 3.032 ( 0.374 0.216 0.524) 0.679 3.232 ( 0.148 0.085 -1.513) 1.522 3.497 ( -10.742 -6.202 0.314) 12.408 4.237 ( -1.495 -0.863 -4.610) 4.922 ======================= Grid point 192 (55/231) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 9.451 5.457 -8.086) 13.583 1.200 ( 7.813 4.511 -6.509) 11.125 1.629 ( 6.327 3.653 -0.291) 7.311 1.664 ( 0.411 0.237 5.970) 5.988 2.016 ( -7.122 -4.112 4.385) 9.320 2.332 ( -1.621 -0.936 2.227) 2.909 2.715 ( 2.460 1.420 -1.378) 3.157 2.905 ( -1.284 -0.741 1.253) 1.942 3.038 ( -0.029 -0.017 0.485) 0.486 3.255 ( 0.973 0.562 -0.623) 1.285 3.327 ( -3.697 -2.134 -0.942) 4.372 4.193 ( -1.414 -0.816 -2.424) 2.923 ======================= Grid point 193 (56/231) ======================= q-point: ( 0.54 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 4.136 2.388 -5.345) 7.168 1.363 ( 8.633 4.985 -7.183) 12.287 1.675 ( -1.171 -0.676 5.027) 5.206 1.758 ( 3.901 2.252 1.793) 4.848 1.823 ( -9.222 -5.325 0.521) 10.662 2.266 ( -2.680 -1.547 3.376) 4.580 2.759 ( 1.517 0.876 -0.945) 1.991 2.907 ( 0.085 0.049 0.546) 0.555 3.035 ( -0.269 -0.155 0.401) 0.507 3.222 ( -1.345 -0.777 0.107) 1.557 3.338 ( 1.644 0.949 -0.783) 2.053 4.167 ( -0.304 -0.176 -0.830) 0.902 ======================= Grid point 194 (57/231) ======================= q-point: (-0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.602 0.347 -1.646) 1.786 1.432 ( -3.076 -1.776 -0.092) 3.553 1.633 ( -3.352 -1.935 1.489) 4.147 1.733 ( 4.298 2.481 -8.329) 9.695 1.767 ( -3.641 -2.102 2.993) 5.161 2.288 ( 2.887 1.667 5.141) 6.127 2.767 ( -0.736 -0.425 -0.153) 0.863 2.890 ( -1.240 -0.716 -1.282) 1.922 3.032 ( -0.012 -0.007 0.139) 0.139 3.230 ( 1.718 0.992 0.912) 2.183 3.342 ( -1.025 -0.592 -0.397) 1.249 4.181 ( 1.571 0.907 0.643) 1.924 ======================= Grid point 195 (58/231) ======================= q-point: (-0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -5.564 -3.212 5.533) 8.479 1.328 ( -6.077 -3.508 8.779) 11.239 1.555 ( -2.286 -1.320 -5.379) 5.992 1.659 ( -5.313 -3.068 2.828) 6.755 1.865 ( 7.860 4.538 -11.675) 14.788 2.317 ( -3.653 -2.109 0.082) 4.218 2.733 ( -1.994 -1.151 0.613) 2.383 2.887 ( 2.262 1.306 -0.645) 2.690 3.032 ( -0.126 -0.073 -0.135) 0.198 3.267 ( -0.166 -0.096 0.654) 0.682 3.343 ( 3.368 1.944 0.729) 3.956 4.235 ( 2.773 1.601 1.996) 3.773 ======================= Grid point 196 (59/231) ======================= q-point: (-0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -11.818 -6.823 8.913) 16.299 1.188 ( -10.027 -5.789 12.973) 17.388 1.518 ( 0.502 0.290 -8.022) 8.043 1.598 ( -0.778 -0.449 4.185) 4.281 1.965 ( 0.252 0.145 -6.474) 6.481 2.120 ( -8.558 -4.941 -8.934) 13.321 2.694 ( -1.544 -0.892 1.116) 2.104 2.955 ( 2.278 1.315 -0.920) 2.786 3.024 ( -0.496 -0.286 -0.334) 0.663 3.258 ( -0.091 -0.052 1.165) 1.169 3.495 ( 9.614 5.550 0.094) 11.101 4.310 ( 3.230 1.865 3.189) 4.907 ======================= Grid point 197 (60/231) ======================= q-point: (-0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -13.835 -7.988 9.377) 18.524 0.958 ( -13.400 -7.736 12.366) 19.807 1.518 ( 1.221 0.705 -6.991) 7.132 1.567 ( -10.254 -5.920 -6.033) 13.289 1.696 ( -9.730 -5.618 6.196) 12.831 2.127 ( 5.194 2.999 -8.190) 10.151 2.677 ( -0.270 -0.156 1.338) 1.374 2.949 ( -2.263 -1.306 -2.093) 3.348 3.010 ( -0.578 -0.333 -0.476) 0.819 3.272 ( 1.024 0.591 0.640) 1.344 3.747 ( 12.164 7.023 -1.432) 14.119 4.393 ( 3.109 1.795 3.786) 5.217 ======================= Grid point 198 (61/231) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -13.423 -7.750 10.644) 18.802 0.678 ( -14.587 -8.422 11.192) 20.223 1.095 ( -23.444 -13.535 -7.751) 28.158 1.528 ( 1.311 0.757 -5.603) 5.804 1.652 ( -1.964 -1.134 4.695) 5.214 2.225 ( 4.702 2.715 -3.137) 6.271 2.688 ( 0.769 0.444 1.303) 1.576 2.861 ( -4.557 -2.631 -1.998) 5.628 2.997 ( -0.412 -0.238 -0.499) 0.689 3.304 ( 1.623 0.937 0.266) 1.892 3.995 ( 10.014 5.781 -3.354) 12.039 4.465 ( 2.282 1.317 2.987) 3.983 ======================= Grid point 201 (62/231) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 19.129 0.849) 19.148 0.472 ( -0.000 12.075 15.522) 19.666 0.675 ( -0.000 18.757 19.849) 27.310 1.496 ( 0.000 -2.295 -6.231) 6.640 1.598 ( 0.000 3.698 -2.477) 4.451 2.298 ( 0.000 -6.765 -2.070) 7.075 2.721 ( -0.000 -0.746 1.206) 1.418 2.758 ( 0.000 3.707 0.517) 3.743 2.987 ( 0.000 0.116 -0.193) 0.225 3.342 ( 0.000 -1.154 -0.408) 1.224 3.963 ( 0.000 14.249 -19.245) 23.946 4.527 ( -0.000 -5.482 0.121) 5.483 ======================= Grid point 202 (63/231) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -6.036 13.247 14.987) 20.894 0.591 ( 2.231 20.644 -3.492) 21.056 1.121 ( 17.885 15.667 12.762) 26.985 1.469 ( 1.759 -2.307 -6.819) 7.410 1.616 ( -0.984 3.524 -2.510) 4.437 2.228 ( -0.069 -3.847 -3.310) 5.076 2.702 ( -2.071 0.446 0.152) 2.124 2.830 ( 4.258 0.601 1.912) 4.706 3.014 ( 1.890 1.639 0.463) 2.544 3.319 ( -1.040 -1.820 0.221) 2.108 4.029 ( 2.853 -3.781 -5.004) 6.890 4.399 ( -7.934 -1.735 -4.943) 9.508 ======================= Grid point 203 (64/231) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 2.599 11.251 8.393) 14.275 0.816 ( 3.357 18.462 -6.318) 19.800 1.415 ( 3.294 0.661 -10.567) 11.088 1.611 ( 6.055 4.173 6.047) 9.520 1.650 ( 9.313 9.558 4.673) 14.140 2.207 ( 2.051 -3.273 -0.244) 3.870 2.675 ( -1.868 1.357 -0.418) 2.346 2.889 ( 3.791 -4.011 1.690) 5.772 3.074 ( 1.123 4.202 0.984) 4.459 3.278 ( -1.765 -1.502 -0.113) 2.320 3.917 ( -8.193 -8.766 2.279) 12.213 4.264 ( -3.284 -1.199 -8.604) 9.287 ======================= Grid point 204 (65/231) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 6.472 7.800 2.002) 10.332 1.019 ( 4.077 15.086 -8.182) 17.639 1.455 ( 3.867 2.646 -5.996) 7.609 1.649 ( 0.393 1.931 2.519) 3.198 1.989 ( 10.122 5.990 4.524) 12.602 2.237 ( 4.300 -1.155 4.290) 6.183 2.669 ( -0.457 1.853 -0.584) 1.996 2.891 ( 2.072 -6.290 1.079) 6.710 3.123 ( -1.219 5.173 0.204) 5.318 3.236 ( -1.385 -0.699 -1.047) 1.871 3.656 ( -13.385 -5.455 1.100) 14.496 4.199 ( 0.394 -4.076 -5.552) 6.899 ======================= Grid point 205 (66/231) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 7.526 4.884 -2.304) 9.263 1.202 ( 4.537 12.545 -7.075) 15.100 1.560 ( 5.265 3.880 -0.844) 6.594 1.686 ( 0.577 1.962 4.465) 4.911 2.072 ( -1.237 -2.373 1.210) 2.937 2.335 ( 2.524 0.594 3.188) 4.109 2.691 ( 1.219 1.643 -0.798) 2.196 2.860 ( 1.366 -5.082 1.390) 5.443 3.127 ( -3.747 5.065 -0.166) 6.302 3.240 ( 1.815 1.779 -1.181) 2.802 3.415 ( -10.265 -2.442 -0.002) 10.552 4.158 ( 1.239 -4.810 -2.904) 5.753 ======================= Grid point 206 (67/231) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 7.488 2.391 -4.332) 8.975 1.369 ( 3.556 11.558 -6.197) 13.588 1.652 ( 2.040 -2.215 5.578) 6.339 1.742 ( 2.213 2.985 1.725) 4.096 1.962 ( -8.405 -0.899 -1.351) 8.560 2.318 ( -2.898 -1.026 2.698) 4.091 2.732 ( 2.162 0.985 -1.061) 2.602 2.862 ( 2.106 -2.857 1.343) 3.796 3.119 ( -3.251 5.690 0.381) 6.565 3.262 ( -5.148 0.121 0.004) 5.150 3.307 ( 2.542 0.798 -1.014) 2.851 4.132 ( 1.657 -4.125 -1.323) 4.638 ======================= Grid point 207 (68/231) ======================= q-point: (-0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 4.910 -0.699 -4.576) 6.748 1.492 ( 0.430 7.841 -5.100) 9.364 1.605 ( -2.701 -6.889 4.239) 8.528 1.755 ( -1.353 -0.734 -1.924) 2.464 1.873 ( -5.142 6.885 0.304) 8.599 2.304 ( -0.229 2.391 6.016) 6.478 2.762 ( 0.869 -0.058 -0.787) 1.174 2.856 ( 0.686 -3.716 -0.366) 3.797 3.120 ( -4.338 6.636 0.121) 7.929 3.220 ( 0.563 0.324 0.724) 0.973 3.340 ( 0.329 -0.126 -0.808) 0.881 4.132 ( 2.911 -3.125 -0.114) 4.272 ======================= Grid point 208 (69/231) ======================= q-point: (-0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.122 -5.395 0.882) 5.468 1.470 ( -4.354 2.202 1.398) 5.075 1.534 ( -0.915 -5.438 -0.355) 5.525 1.737 ( -2.720 0.490 -1.791) 3.294 1.855 ( -3.283 9.058 -4.556) 10.658 2.356 ( -0.764 1.805 4.191) 4.627 2.751 ( -1.169 -1.157 -0.119) 1.649 2.823 ( 1.061 -3.966 -0.980) 4.221 3.116 ( -3.230 6.350 0.146) 7.126 3.275 ( 1.873 3.901 0.751) 4.392 3.318 ( -0.220 -1.517 -0.276) 1.558 4.168 ( 4.621 -2.873 0.951) 5.524 ======================= Grid point 209 (70/231) ======================= q-point: (-0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -5.727 -10.335 8.244) 14.408 1.420 ( -7.009 1.019 8.278) 10.894 1.486 ( 0.416 0.247 -6.300) 6.319 1.641 ( -5.342 -1.046 1.282) 5.592 1.926 ( 2.800 7.301 -8.898) 11.845 2.247 ( -11.691 -3.780 -2.209) 12.484 2.715 ( -1.536 -0.924 0.598) 1.890 2.836 ( 4.667 -4.072 0.009) 6.194 3.129 ( -3.272 6.372 -0.100) 7.164 3.269 ( -1.305 -0.344 0.661) 1.503 3.419 ( 6.706 6.356 0.126) 9.241 4.232 ( 5.930 -3.054 1.780) 6.903 ======================= Grid point 210 (71/231) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -10.309 -12.547 9.360) 18.743 1.268 ( -14.943 1.112 7.489) 16.752 1.489 ( 0.547 1.858 -6.370) 6.658 1.601 ( -0.408 -1.668 1.507) 2.284 1.905 ( -17.680 -4.096 0.983) 18.175 2.043 ( 4.059 3.151 -9.518) 10.816 2.693 ( -0.895 0.214 0.952) 1.324 2.864 ( 3.419 -4.967 -0.599) 6.059 3.111 ( -4.772 4.125 -0.672) 6.344 3.264 ( 0.523 -0.026 0.664) 0.846 3.632 ( 9.811 8.055 -0.646) 12.711 4.314 ( 6.418 -2.856 1.868) 7.269 ======================= Grid point 211 (72/231) ======================= q-point: (-0.08 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -11.535 -12.101 9.423) 19.191 1.005 ( -18.084 -1.160 2.600) 18.307 1.397 ( -21.655 -2.655 -0.454) 21.822 1.506 ( 0.605 1.979 -6.580) 6.897 1.682 ( -3.146 -2.334 3.565) 5.296 2.150 ( 5.673 2.917 -2.942) 7.025 2.695 ( 0.012 0.807 0.914) 1.219 2.850 ( 0.323 -3.528 -0.755) 3.623 3.058 ( -4.499 2.097 -0.333) 4.975 3.283 ( 1.472 0.162 0.238) 1.500 3.872 ( 10.496 5.667 -1.240) 11.992 4.394 ( 5.562 -2.594 0.171) 6.140 ======================= Grid point 215 (73/231) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 20.378 -1.051) 20.405 0.801 ( -0.000 13.474 12.188) 18.169 1.152 ( -0.000 20.066 13.460) 24.162 1.403 ( 0.000 -2.787 -8.136) 8.600 1.647 ( 0.000 2.855 -5.361) 6.074 2.173 ( 0.000 -5.001 -2.433) 5.561 2.707 ( -0.000 -1.086 0.746) 1.317 2.848 ( -0.000 4.574 0.714) 4.630 2.993 ( 0.000 0.552 0.060) 0.556 3.308 ( -0.000 -1.994 -0.085) 1.996 3.938 ( 0.000 -6.970 -2.786) 7.506 4.441 ( 0.000 -2.193 -4.764) 5.245 ======================= Grid point 216 (74/231) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -6.995 15.132 13.524) 21.466 0.957 ( -0.163 18.612 -5.209) 19.328 1.348 ( 1.962 1.489 -9.461) 9.776 1.530 ( 12.455 12.205 11.553) 20.918 1.651 ( 0.780 2.935 -7.350) 7.953 2.133 ( 1.377 -4.714 0.941) 5.001 2.705 ( 0.046 -0.297 0.132) 0.328 2.850 ( -1.957 0.790 0.720) 2.230 3.059 ( 4.450 2.310 0.637) 5.054 3.283 ( -0.706 -1.633 -0.286) 1.802 3.860 ( 1.124 -11.276 0.039) 11.332 4.342 ( -7.021 -1.347 -5.663) 9.120 ======================= Grid point 217 (75/231) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -4.579 13.282 10.249) 17.391 1.093 ( 1.016 13.244 -7.949) 15.479 1.407 ( 4.202 5.616 -6.250) 9.395 1.656 ( 1.566 1.606 -1.516) 2.707 1.885 ( 10.527 6.841 2.684) 12.838 2.150 ( 4.723 -1.608 4.445) 6.683 2.702 ( -0.768 1.233 -0.109) 1.457 2.827 ( -0.111 -2.642 1.025) 2.836 3.148 ( 2.612 3.030 0.120) 4.002 3.252 ( -1.392 -0.749 -0.754) 1.751 3.745 ( -3.064 -9.758 0.971) 10.274 4.185 ( -6.357 -2.689 -5.306) 8.706 ======================= Grid point 218 (76/231) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.889 9.788 5.013) 11.033 1.231 ( 3.630 11.212 -4.578) 12.643 1.531 ( 3.736 6.974 -2.593) 8.326 1.703 ( 1.352 2.236 2.365) 3.524 2.010 ( 4.968 -3.238 -2.090) 6.287 2.284 ( 5.446 2.852 2.535) 6.650 2.706 ( -0.575 1.739 0.301) 1.857 2.804 ( 0.667 -3.032 1.726) 3.552 3.203 ( -0.604 2.903 -0.643) 3.034 3.226 ( 0.354 0.571 -0.926) 1.144 3.580 ( -8.899 -2.961 0.274) 9.383 4.072 ( -0.420 -5.879 -3.162) 6.689 ======================= Grid point 219 (77/231) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 1.072 7.773 2.663) 8.286 1.397 ( 4.564 10.649 -3.333) 12.056 1.622 ( 1.852 0.905 3.259) 3.856 1.746 ( 0.511 1.284 2.112) 2.524 2.032 ( 0.124 0.985 -4.490) 4.599 2.333 ( 0.207 -0.784 -1.009) 1.294 2.718 ( 0.258 1.204 0.367) 1.285 2.811 ( 1.751 -1.756 2.082) 3.238 3.190 ( -1.438 1.689 0.025) 2.218 3.271 ( 2.125 0.658 -0.846) 2.380 3.421 ( -9.497 3.807 -0.123) 10.232 4.030 ( 3.035 -6.626 -1.403) 7.422 ======================= Grid point 220 (78/231) ======================= q-point: ( 0.62 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.862 4.687 -0.134) 4.767 1.534 ( 1.160 6.300 -3.038) 7.089 1.623 ( -2.332 -2.882 4.523) 5.848 1.742 ( 0.418 -1.696 -0.354) 1.782 2.024 ( -3.936 8.180 -4.391) 10.084 2.342 ( 0.965 1.692 2.845) 3.448 2.738 ( 1.174 -0.001 -0.209) 1.193 2.815 ( 0.513 -2.789 0.613) 2.902 3.203 ( 0.890 1.886 0.569) 2.161 3.253 ( -3.096 -1.060 -0.281) 3.284 3.372 ( -3.513 6.786 -0.447) 7.654 4.028 ( 3.987 -5.904 -0.464) 7.139 ======================= Grid point 221 (79/231) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -0.978 -0.042 -0.935) 1.354 1.510 ( -2.285 -4.238 2.093) 5.250 1.550 ( -3.777 0.081 -1.843) 4.203 1.769 ( 0.390 2.797 -0.664) 2.901 2.020 ( -5.638 8.951 -3.675) 11.199 2.404 ( 0.592 3.745 5.303) 6.519 2.743 ( 0.260 -1.670 -1.041) 1.985 2.783 ( -0.424 -3.337 -0.063) 3.365 3.204 ( -1.983 1.052 0.454) 2.290 3.256 ( 2.997 1.094 0.040) 3.190 3.374 ( -3.855 6.679 -0.414) 7.723 4.044 ( 4.870 -5.874 0.179) 7.633 ======================= Grid point 222 (80/231) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -3.567 -4.892 3.154) 6.827 1.449 ( -1.980 -2.342 -2.036) 3.681 1.509 ( -0.282 0.538 2.991) 3.052 1.749 ( -5.442 0.888 -0.337) 5.524 1.999 ( -4.355 8.208 -5.525) 10.811 2.394 ( -7.272 0.320 1.637) 7.461 2.721 ( 0.074 -1.411 -0.428) 1.476 2.755 ( 0.949 -2.767 0.736) 3.017 3.206 ( -0.540 2.509 0.655) 2.649 3.283 ( -0.037 -1.767 -0.399) 1.812 3.420 ( 1.071 9.780 -0.181) 9.840 4.082 ( 6.527 -6.066 0.571) 8.929 ======================= Grid point 223 (81/231) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -8.954 -6.942 5.672) 12.671 1.397 ( -2.026 -0.973 -5.370) 5.821 1.547 ( 0.283 2.159 6.269) 6.636 1.619 ( -7.713 -1.275 -0.776) 7.856 2.015 ( 0.399 5.229 -5.392) 7.522 2.182 ( -16.238 -1.206 0.318) 16.286 2.710 ( -0.685 -0.092 0.543) 0.879 2.772 ( 3.179 -2.284 0.554) 3.953 3.209 ( -3.000 2.300 -0.450) 3.806 3.257 ( -0.113 -1.133 0.287) 1.175 3.568 ( 6.211 6.676 -0.445) 9.129 4.154 ( 8.005 -4.454 0.124) 9.161 ======================= Grid point 224 (82/231) ======================= q-point: (-0.08 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -12.376 -4.643 4.754) 14.047 1.238 ( -13.266 -3.943 -6.516) 15.297 1.511 ( -1.864 1.779 -4.607) 5.278 1.594 ( -0.831 0.120 5.511) 5.574 1.865 ( -18.652 0.340 0.871) 18.675 2.098 ( 3.383 4.148 1.107) 5.466 2.700 ( -0.410 -0.697 0.227) 0.840 2.811 ( 2.524 0.560 0.556) 2.645 3.150 ( -4.789 0.382 -0.197) 4.808 3.261 ( 1.037 -0.460 -0.202) 1.152 3.737 ( 9.431 0.823 0.138) 9.468 4.254 ( 7.377 -1.693 -2.221) 7.888 ======================= Grid point 229 (83/231) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 13.084 5.111) 14.047 1.128 ( 0.000 17.660 -2.663) 17.859 1.312 ( 0.000 -1.426 -4.433) 4.657 1.578 ( -0.000 12.370 10.685) 16.346 1.630 ( 0.000 4.487 -13.090) 13.837 2.089 ( -0.000 -4.022 5.793) 7.052 2.693 ( 0.000 -0.406 -0.335) 0.527 2.922 ( -0.000 2.376 0.467) 2.421 3.009 ( -0.000 0.891 0.414) 0.982 3.272 ( 0.000 -1.324 -0.618) 1.461 3.730 ( -0.000 -12.475 0.273) 12.478 4.372 ( 0.000 -2.318 -4.913) 5.433 ======================= Grid point 230 (84/231) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -3.816 4.556 -8.925) 10.723 1.246 ( -4.352 14.952 10.011) 18.513 1.383 ( 5.154 8.131 -5.529) 11.102 1.611 ( 2.734 1.052 -7.681) 8.221 1.809 ( 5.839 5.400 3.929) 8.871 2.107 ( 2.527 1.968 8.298) 8.894 2.699 ( 0.922 0.032 -0.655) 1.131 2.867 ( -4.735 0.397 0.744) 4.809 3.101 ( 5.695 1.652 0.157) 5.932 3.258 ( -0.343 -0.523 -1.023) 1.199 3.626 ( 1.833 -12.229 0.371) 12.371 4.275 ( -6.550 -2.473 -4.350) 8.242 ======================= Grid point 231 (85/231) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.588 4.550 -2.747) 5.347 1.336 ( -3.690 12.493 7.055) 14.815 1.534 ( 4.923 7.244 -5.003) 10.087 1.688 ( 4.043 5.135 -3.642) 7.482 1.865 ( 4.062 -7.141 1.488) 8.349 2.254 ( 4.403 6.783 3.321) 8.742 2.717 ( 0.937 0.725 -0.082) 1.188 2.808 ( -2.595 -0.492 1.663) 3.121 3.194 ( 3.191 1.804 -0.512) 3.701 3.245 ( -0.968 0.545 -1.083) 1.551 3.562 ( 2.876 -9.116 0.262) 9.563 4.106 ( -8.417 -2.669 -3.203) 9.393 ======================= Grid point 232 (86/231) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 1.658 7.760 4.480) 9.113 1.422 ( 1.195 8.372 1.898) 8.667 1.629 ( 0.582 2.814 1.156) 3.097 1.757 ( 0.065 0.331 2.175) 2.201 1.931 ( 9.741 0.517 -6.955) 11.981 2.330 ( -0.508 2.105 -2.843) 3.574 2.738 ( -0.182 1.395 0.726) 1.583 2.786 ( 0.160 -0.907 2.484) 2.649 3.225 ( -1.686 0.520 -0.247) 1.782 3.244 ( 1.690 0.633 -0.669) 1.925 3.542 ( 0.086 -1.120 -0.110) 1.128 3.957 ( -3.778 -4.108 -1.595) 5.804 ======================= Grid point 233 (87/231) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -2.696 7.552 5.554) 9.754 1.551 ( 3.200 4.923 -0.863) 5.935 1.629 ( 0.192 -1.907 5.364) 5.696 1.731 ( -1.879 -1.911 -2.081) 3.393 2.094 ( 5.197 7.702 -6.203) 11.172 2.319 ( 0.853 0.825 -2.408) 2.684 2.741 ( -0.778 0.707 1.135) 1.548 2.787 ( 0.264 -2.103 1.369) 2.523 3.208 ( -0.462 0.246 0.385) 0.650 3.252 ( -0.086 -1.591 -0.295) 1.620 3.533 ( -4.212 6.698 -0.292) 7.918 3.900 ( 2.688 -6.061 -0.483) 6.648 ======================= Grid point 234 (88/231) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -5.136 3.520 3.431) 7.109 1.526 ( -2.818 -2.981 2.082) 4.601 1.601 ( -4.034 -1.483 -3.509) 5.548 1.761 ( 3.944 2.435 1.205) 4.789 2.175 ( -3.246 9.491 -5.194) 11.295 2.397 ( 5.625 1.932 1.595) 6.158 2.730 ( -1.109 -0.860 0.528) 1.500 2.761 ( -0.327 -2.945 0.504) 3.006 3.218 ( 1.036 0.032 0.306) 1.080 3.223 ( -0.452 -1.638 0.017) 1.699 3.532 ( -4.927 8.941 -0.284) 10.212 3.902 ( 4.600 -6.829 -0.069) 8.234 ======================= Grid point 235 (89/231) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -5.819 -1.240 2.270) 6.368 1.479 ( -2.595 0.558 0.516) 2.704 1.520 ( -1.838 -2.026 0.997) 2.912 1.811 ( -0.656 1.174 -0.783) 1.556 2.155 ( -6.418 6.477 -3.967) 9.944 2.475 ( -0.283 0.687 0.550) 0.924 2.699 ( -0.281 -1.129 0.099) 1.167 2.736 ( -0.125 -1.929 1.007) 2.179 3.216 ( 0.719 0.039 0.457) 0.853 3.245 ( 1.867 -0.639 -0.242) 1.988 3.537 ( -3.707 7.283 -0.258) 8.176 3.921 ( 5.432 -5.621 -0.016) 7.817 ======================= Grid point 236 (90/231) ======================= q-point: (-0.15 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -6.450 -2.186 2.047) 7.112 1.424 ( -3.611 0.857 -1.955) 4.195 1.531 ( 2.315 -0.449 4.345) 4.944 1.753 ( -6.465 -0.259 -0.768) 6.516 2.085 ( -5.016 2.788 -3.020) 6.485 2.390 ( -8.417 -0.767 -1.127) 8.527 2.716 ( 0.960 0.924 0.914) 1.616 2.722 ( 0.414 -1.074 1.132) 1.615 3.232 ( 1.006 -0.746 -0.189) 1.266 3.258 ( -0.472 0.477 -0.249) 0.715 3.547 ( 0.644 0.292 -0.130) 0.719 3.994 ( 7.085 -0.580 -0.739) 7.147 ======================= Grid point 237 (91/231) ======================= q-point: (-0.08 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -9.742 0.138 0.172) 9.745 1.345 ( -6.358 -0.816 -7.501) 9.867 1.565 ( -1.538 -1.678 1.401) 2.672 1.625 ( -4.770 0.681 3.081) 5.720 2.046 ( -1.748 0.730 -1.108) 2.194 2.224 ( -11.179 3.128 3.963) 12.266 2.703 ( -0.912 -0.639 -0.107) 1.119 2.777 ( 3.303 2.229 1.111) 4.136 3.212 ( -2.464 -2.310 -0.210) 3.384 3.245 ( -0.533 0.621 -1.019) 1.307 3.574 ( 6.448 -6.360 0.327) 9.063 4.128 ( 7.179 3.027 -2.666) 8.234 ======================= Grid point 243 (92/231) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 0.038 -9.536) 9.536 1.321 ( 0.000 3.244 -12.955) 13.355 1.471 ( -0.000 11.391 8.872) 14.439 1.606 ( 0.000 7.434 -3.435) 8.189 1.809 ( -0.000 -1.488 7.096) 7.251 2.158 ( -0.000 8.445 8.221) 11.785 2.690 ( 0.000 0.621 -1.253) 1.398 2.942 ( -0.000 -0.461 0.269) 0.534 3.030 ( -0.000 0.902 0.541) 1.052 3.253 ( 0.000 0.006 -1.226) 1.226 3.498 ( -0.000 -10.806 0.094) 10.806 4.292 ( 0.000 -3.173 -3.874) 5.008 ======================= Grid point 244 (93/231) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.151 1.055 -6.146) 6.237 1.383 ( 9.010 -2.240 -12.436) 15.519 1.568 ( -2.893 12.175 7.958) 14.830 1.707 ( 1.482 10.107 -3.018) 10.652 1.780 ( -0.162 -8.571 8.327) 11.951 2.293 ( 1.687 9.619 3.825) 10.488 2.704 ( 1.101 1.053 -0.914) 1.777 2.870 ( -4.511 -0.822 1.209) 4.742 3.124 ( 6.520 0.768 -0.067) 6.565 3.255 ( 0.079 0.981 -1.235) 1.579 3.416 ( 1.862 -9.087 -0.078) 9.276 4.201 ( -5.726 -2.801 -3.046) 7.065 ======================= Grid point 245 (94/231) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 6.663 4.367 1.059) 8.037 1.462 ( 4.973 -0.664 -5.624) 7.536 1.675 ( -1.231 5.751 4.349) 7.314 1.719 ( 2.412 -5.353 6.245) 8.572 1.815 ( 3.057 7.487 -4.488) 9.249 2.374 ( -1.265 5.187 -2.253) 5.795 2.740 ( 1.493 1.425 0.246) 2.079 2.807 ( -2.500 -1.058 1.976) 3.357 3.215 ( 2.858 0.812 -0.444) 3.004 3.255 ( -1.359 0.640 -0.550) 1.599 3.415 ( 7.456 -5.640 -0.006) 9.349 4.050 ( -8.237 -1.496 -1.799) 8.563 ======================= Grid point 246 (95/231) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 5.509 6.447 5.695) 10.215 1.517 ( 3.677 1.514 -2.056) 4.477 1.620 ( -1.185 -6.441 3.186) 7.283 1.760 ( -2.787 2.337 0.293) 3.648 1.977 ( 10.520 5.014 -3.430) 12.148 2.361 ( -3.065 3.851 -4.223) 6.485 2.763 ( -0.668 0.080 0.304) 0.738 2.776 ( -0.230 -1.053 1.874) 2.162 3.227 ( -1.485 -0.147 -0.088) 1.495 3.239 ( 0.216 -0.696 -0.021) 0.729 3.528 ( 8.141 -0.403 -0.085) 8.151 3.904 ( -7.093 -0.865 -0.653) 7.175 ======================= Grid point 247 (96/231) ======================= q-point: ( 0.69 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -4.663 1.290 4.459) 6.580 1.545 ( -1.590 -2.566 0.015) 3.018 1.632 ( 2.067 1.696 -2.147) 3.429 1.707 ( 0.299 -0.627 0.521) 0.868 2.206 ( 10.480 5.190 -1.577) 11.801 2.345 ( -1.704 2.964 -1.778) 3.853 2.740 ( -0.412 -2.175 1.153) 2.496 2.761 ( -1.863 -0.202 0.018) 1.874 3.211 ( -0.405 -0.015 0.249) 0.476 3.220 ( -0.715 -1.285 -0.131) 1.476 3.652 ( 3.294 5.136 -0.123) 6.102 3.795 ( -2.633 -4.358 -0.070) 5.092 ======================= Grid point 248 (97/231) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -6.657 -2.502 1.177) 7.208 1.512 ( -1.073 -0.749 -0.136) 1.315 1.584 ( -5.438 2.275 2.811) 6.531 1.779 ( 4.398 -0.767 -2.074) 4.922 2.294 ( -5.024 3.478 -1.639) 6.326 2.409 ( 6.944 -1.272 -0.654) 7.090 2.713 ( -1.079 -0.713 -0.351) 1.340 2.730 ( -0.825 -0.147 1.307) 1.552 3.204 ( 0.112 -0.080 0.071) 0.155 3.218 ( 1.041 -0.073 0.101) 1.049 3.658 ( -5.826 0.215 -0.113) 5.831 3.798 ( 5.788 -0.093 -0.045) 5.789 ======================= Grid point 249 (98/231) ======================= q-point: (-0.15 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -5.791 -0.494 1.023) 5.901 1.499 ( 0.502 -1.100 2.848) 3.094 1.528 ( -5.231 3.095 1.600) 6.285 1.800 ( -0.074 -1.304 -1.985) 2.376 2.191 ( -6.896 -2.237 -0.238) 7.254 2.423 ( -0.283 -3.625 -4.519) 5.800 2.720 ( 0.462 0.986 0.856) 1.385 2.732 ( -0.298 2.037 1.630) 2.626 3.208 ( 0.339 -0.503 -0.348) 0.700 3.251 ( 2.079 0.855 0.340) 2.274 3.539 ( -3.703 -7.112 -0.074) 8.018 3.916 ( 5.047 5.414 -0.561) 7.423 ======================= Grid point 250 (99/231) ======================= q-point: (-0.08 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -6.864 2.565 -1.868) 7.562 1.443 ( -7.019 1.432 -2.158) 7.481 1.546 ( 2.632 -0.369 5.215) 5.853 1.736 ( -5.711 -0.580 -0.927) 5.814 2.064 ( -2.837 -4.227 1.179) 5.225 2.359 ( -2.530 -1.508 -1.970) 3.543 2.720 ( -1.134 0.890 -0.548) 1.542 2.769 ( 0.856 3.059 2.271) 3.905 3.195 ( -0.359 -2.402 -0.555) 2.491 3.283 ( -0.869 1.710 -0.407) 1.961 3.422 ( 1.228 -10.131 0.024) 10.205 4.060 ( 5.503 5.893 -1.707) 8.242 ======================= Grid point 257 (100/231) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 0.000 0.347 -5.297) 5.308 1.204 ( 0.000 -3.969 -11.652) 12.310 1.709 ( -0.000 8.323 4.807) 9.612 1.721 ( -0.000 -9.306 8.049) 12.304 1.789 ( 0.000 9.616 -1.094) 9.678 2.389 ( -0.000 9.358 2.857) 9.784 2.702 ( 0.000 1.282 -1.305) 1.829 2.914 ( -0.000 -2.526 1.136) 2.770 3.047 ( -0.000 0.482 0.397) 0.625 3.261 ( 0.000 1.367 -0.890) 1.631 3.334 ( -0.000 -5.784 -0.698) 5.826 4.212 ( 0.000 -2.929 -2.528) 3.869 ======================= Grid point 258 (101/231) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 4.349 1.956 -0.324) 4.780 1.257 ( 9.733 -3.121 -7.989) 12.973 1.649 ( -0.655 -8.189 6.330) 10.371 1.790 ( 0.295 6.597 3.732) 7.585 1.860 ( -0.779 6.408 -2.173) 6.811 2.453 ( -1.916 5.805 -0.989) 6.193 2.726 ( 1.545 1.352 -0.468) 2.106 2.849 ( -3.464 -1.989 1.643) 4.319 3.131 ( 7.234 -0.112 0.165) 7.237 3.278 ( -0.475 1.082 -0.446) 1.263 3.287 ( 1.392 -3.366 -0.552) 3.684 4.141 ( -4.611 -1.707 -1.536) 5.151 ======================= Grid point 259 (102/231) ======================= q-point: ( 0.62 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 10.187 2.292 1.412) 10.537 1.388 ( 9.804 -0.484 -2.967) 10.255 1.584 ( -1.066 -5.477 3.686) 6.687 1.858 ( -3.741 2.828 -0.740) 4.748 1.887 ( 4.631 3.106 0.858) 5.642 2.445 ( -3.215 3.915 -2.676) 5.729 2.761 ( 1.106 0.422 -0.819) 1.439 2.788 ( -2.158 -1.607 1.926) 3.309 3.224 ( 2.172 0.209 0.151) 2.188 3.246 ( -1.097 -0.876 -0.460) 1.477 3.359 ( 8.458 -0.595 0.096) 8.479 4.028 ( -7.183 -0.110 -0.504) 7.202 ======================= Grid point 260 (103/231) ======================= q-point: (-0.31 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 7.120 -5.684 -5.201) 10.491 1.518 ( -0.567 0.881 0.833) 1.338 1.554 ( 4.520 1.275 2.763) 5.449 1.781 ( -4.953 -0.315 -1.044) 5.071 2.045 ( 10.473 1.733 3.193) 11.085 2.422 ( -3.007 2.896 -0.336) 4.188 2.738 ( -1.189 -1.276 -0.108) 1.747 2.777 ( -0.362 -0.349 -0.388) 0.635 3.223 ( -0.813 -0.465 -0.016) 0.937 3.228 ( -1.038 0.370 -0.244) 1.129 3.525 ( 10.384 0.078 0.142) 10.386 3.900 ( -8.079 0.286 0.047) 8.084 ======================= Grid point 261 (104/231) ======================= q-point: (-0.23 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -2.971 -5.906 -3.312) 7.395 1.522 ( -0.916 0.091 -1.375) 1.655 1.646 ( 6.887 -2.813 -3.037) 8.035 1.720 ( -4.600 3.035 3.698) 6.637 2.249 ( 10.199 -1.606 2.976) 10.745 2.383 ( -3.794 0.172 2.157) 4.368 2.719 ( -0.586 0.491 -0.977) 1.240 2.751 ( -1.154 -0.404 -1.004) 1.582 3.206 ( -0.316 -0.037 -0.206) 0.379 3.220 ( -0.758 1.099 -0.090) 1.338 3.655 ( 3.368 -4.947 0.214) 5.989 3.797 ( -2.882 4.642 0.100) 5.465 ======================= Grid point 262 (105/231) ======================= q-point: (-0.15 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -2.195 -2.852 -0.609) 3.650 1.495 ( -1.047 0.122 -0.732) 1.284 1.672 ( -5.113 1.466 3.594) 6.419 1.719 ( 4.861 -1.778 -2.972) 5.969 2.245 ( -4.227 -7.885 1.831) 9.132 2.369 ( 0.671 -2.034 -0.991) 2.360 2.722 ( 0.721 1.519 -0.172) 1.690 2.755 ( 0.463 2.072 -0.094) 2.125 3.215 ( 0.295 -0.031 -0.056) 0.302 3.223 ( 0.427 1.459 -0.006) 1.520 3.535 ( -5.009 -8.791 0.073) 10.118 3.902 ( 4.266 7.099 0.014) 8.282 ======================= Grid point 263 (106/231) ======================= q-point: (-0.08 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -3.117 2.245 -1.379) 4.082 1.513 ( 2.507 0.852 2.894) 3.922 1.582 ( -7.395 0.334 1.251) 7.507 1.759 ( 1.770 -0.773 -1.390) 2.380 2.070 ( -5.580 -9.389 0.492) 10.933 2.326 ( -0.144 -3.901 -2.135) 4.449 2.747 ( -0.306 1.695 -0.538) 1.805 2.796 ( 0.978 2.991 1.299) 3.405 3.199 ( -2.122 -0.542 -0.071) 2.191 3.255 ( 2.866 -2.046 -0.051) 3.522 3.377 ( -4.011 -6.227 -0.063) 7.407 4.037 ( 4.017 6.150 -0.561) 7.368 ======================= Grid point 271 (107/231) ======================= q-point: ( 0.54 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 -0.371 -1.273) 1.326 1.144 ( 0.000 1.174 -0.286) 1.209 1.601 ( -0.000 -5.967 4.388) 7.407 1.828 ( -0.000 2.122 0.329) 2.147 1.919 ( 0.000 4.117 -1.719) 4.462 2.516 ( 0.000 3.369 -2.045) 3.941 2.721 ( 0.000 1.044 -0.160) 1.056 2.871 ( -0.000 -2.379 1.578) 2.855 3.052 ( -0.000 -0.010 0.001) 0.010 3.260 ( 0.000 -1.156 -0.730) 1.367 3.291 ( -0.000 1.058 0.230) 1.083 4.163 ( 0.000 -0.820 -0.769) 1.124 ======================= Grid point 272 (108/231) ======================= q-point: (-0.38 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 5.323 -0.326 -0.528) 5.359 1.253 ( 9.191 4.501 5.186) 11.473 1.564 ( -0.419 -2.800 1.867) 3.391 1.838 ( 0.984 -1.967 -2.626) 3.426 1.924 ( -1.178 0.787 -0.599) 1.538 2.509 ( -1.805 0.977 -2.607) 3.318 2.740 ( 1.123 0.199 -0.108) 1.146 2.823 ( -2.939 -1.151 0.977) 3.304 3.126 ( 7.330 -0.259 -0.098) 7.335 3.252 ( -0.297 0.520 -0.539) 0.806 3.300 ( 0.420 0.083 0.718) 0.836 4.126 ( -4.127 0.687 0.098) 4.185 ======================= Grid point 273 (109/231) ======================= q-point: (-0.31 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 7.452 -2.785 -2.578) 8.363 1.490 ( 7.822 4.827 5.439) 10.680 1.538 ( -1.175 -0.117 -1.219) 1.697 1.789 ( -0.049 -5.263 -4.120) 6.684 1.939 ( 3.789 -1.081 3.101) 5.014 2.478 ( -1.564 -0.672 0.532) 1.784 2.744 ( -0.416 -0.575 -1.788) 1.924 2.780 ( -1.301 -0.397 0.443) 1.430 3.217 ( 2.154 -0.223 -0.496) 2.222 3.254 ( -1.311 1.347 0.308) 1.904 3.361 ( 8.439 0.618 0.338) 8.468 4.038 ( -7.427 1.098 0.551) 7.528 ======================= Grid point 274 (110/231) ======================= q-point: (-0.23 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 3.164 -5.964 -4.968) 8.382 1.506 ( 1.539 -2.418 -2.037) 3.517 1.562 ( -0.942 0.320 -3.348) 3.492 1.779 ( 0.783 -0.230 2.254) 2.398 2.066 ( 10.536 -2.292 5.725) 12.208 2.438 ( -2.360 -2.454 4.024) 5.271 2.730 ( -0.073 0.994 -2.741) 2.916 2.755 ( -1.056 -1.243 -0.933) 1.879 3.223 ( -1.177 0.469 -0.352) 1.315 3.242 ( -0.501 0.942 0.160) 1.079 3.531 ( 8.217 0.442 0.321) 8.236 3.916 ( -7.527 1.533 0.591) 7.704 ======================= Grid point 275 (111/231) ======================= q-point: (-0.15 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.797 -6.171 -2.637) 6.758 1.529 ( -1.993 1.956 -3.496) 4.474 1.546 ( 6.337 -4.924 -2.747) 8.482 1.778 ( -1.504 -0.015 2.802) 3.181 2.177 ( 3.570 -6.756 2.773) 8.129 2.383 ( -2.677 -1.927 4.545) 5.616 2.725 ( -0.239 0.030 -0.621) 0.666 2.752 ( 1.589 1.504 -2.462) 3.294 3.206 ( -0.603 -0.148 0.139) 0.636 3.253 ( -0.241 2.100 -0.193) 2.123 3.538 ( -4.240 -6.724 0.214) 7.952 3.911 ( 2.298 6.707 0.686) 7.123 ======================= Grid point 285 (112/231) ======================= q-point: (-0.38 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.000 1.799 4.212) 4.580 1.201 ( -0.000 7.200 8.274) 10.968 1.557 ( 0.000 0.134 -0.358) 0.382 1.791 ( 0.000 -4.863 -3.800) 6.171 1.914 ( 0.000 -3.457 -2.303) 4.154 2.500 ( 0.000 -3.215 -3.685) 4.891 2.733 ( -0.000 -0.211 1.125) 1.144 2.855 ( 0.000 0.560 -0.067) 0.564 3.048 ( 0.000 -0.240 -0.434) 0.496 3.262 ( 0.000 1.491 -0.413) 1.548 3.301 ( -0.000 -0.308 1.245) 1.283 4.177 ( -0.000 2.247 0.779) 2.378 ======================= Grid point 286 (113/231) ======================= q-point: (-0.31 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.190 1.581 4.089) 4.388 1.423 ( 9.230 7.537 9.565) 15.280 1.557 ( -0.892 1.999 -3.559) 4.178 1.705 ( -0.561 -8.573 -5.119) 10.001 1.872 ( 1.712 -5.416 -0.910) 5.752 2.448 ( 0.777 -6.359 -1.759) 6.644 2.734 ( 0.225 -0.858 0.583) 1.061 2.824 ( -3.523 1.213 -0.993) 3.856 3.125 ( 7.358 0.337 -0.439) 7.379 3.287 ( 1.818 0.238 0.146) 1.839 3.297 ( -1.150 2.507 0.873) 2.893 4.166 ( -4.858 2.868 1.078) 5.743 ======================= Grid point 287 (114/231) ======================= q-point: (-0.23 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 1.041 -1.782 0.152) 2.069 1.464 ( -2.550 -6.693 -3.336) 7.901 1.589 ( -0.962 3.329 -5.508) 6.507 1.709 ( 6.617 -1.786 3.681) 7.780 1.899 ( 7.704 -3.415 5.277) 9.943 2.403 ( 2.175 -7.669 0.775) 8.009 2.727 ( -0.093 -0.429 -0.965) 1.061 2.775 ( -2.688 0.294 -1.459) 3.072 3.216 ( 2.715 0.074 -0.323) 2.735 3.270 ( -1.602 -0.567 0.953) 1.948 3.417 ( 7.570 5.568 0.203) 9.399 4.077 ( -8.693 2.476 1.042) 9.098 ======================= Grid point 288 (115/231) ======================= q-point: (-0.15 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.033 -7.267 -3.702) 8.156 1.410 ( 3.514 -4.921 0.909) 6.115 1.573 ( -1.984 2.385 -4.958) 5.849 1.745 ( 2.626 -5.142 0.840) 5.835 2.048 ( 7.228 -2.137 5.436) 9.294 2.376 ( 2.058 -6.113 2.065) 6.772 2.723 ( 0.004 -0.706 -0.878) 1.127 2.739 ( -0.577 1.154 -2.478) 2.794 3.230 ( -1.624 0.136 0.303) 1.657 3.254 ( 1.137 -0.263 0.476) 1.260 3.545 ( 0.109 0.865 0.198) 0.894 3.984 ( -4.241 5.272 1.330) 6.896 ======================= Grid point 299 (116/231) ======================= q-point: (-0.31 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -0.000 2.255 7.002) 7.356 1.434 ( -0.000 8.130 12.013) 14.506 1.582 ( 0.000 3.067 -5.485) 6.284 1.606 ( 0.000 -10.767 -6.471) 12.562 1.783 ( 0.000 -6.489 -2.439) 6.932 2.342 ( 0.000 -11.467 -2.058) 11.650 2.725 ( -0.000 -1.277 1.150) 1.718 2.894 ( 0.000 3.350 -1.049) 3.511 3.038 ( 0.000 -0.521 -0.504) 0.725 3.273 ( -0.000 -0.611 0.371) 0.715 3.345 ( 0.000 5.063 0.511) 5.088 4.247 ( -0.000 3.993 1.214) 4.174 ======================= Grid point 300 (117/231) ======================= q-point: (-0.23 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -4.482 0.112 3.425) 5.642 1.424 ( -3.628 -11.106 -4.681) 12.586 1.578 ( 6.973 -2.705 -0.132) 7.480 1.608 ( 0.754 1.419 -1.261) 2.042 1.792 ( 4.594 2.266 4.871) 7.069 2.240 ( 3.576 -13.805 -1.552) 14.345 2.717 ( 0.238 -1.145 0.405) 1.238 2.848 ( -5.296 1.489 -1.127) 5.615 3.126 ( 7.094 -0.378 0.139) 7.105 3.271 ( 0.137 -0.816 0.455) 0.944 3.419 ( 1.729 8.742 0.146) 8.913 4.239 ( -5.916 3.840 1.042) 7.129 ======================= Grid point 301 (118/231) ======================= q-point: (-0.15 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -3.948 -10.548 -6.751) 13.131 1.341 ( 0.742 -4.086 6.276) 7.526 1.603 ( 0.490 -4.561 1.698) 4.891 1.616 ( 3.417 -2.119 -7.167) 8.218 1.956 ( 6.101 3.367 7.693) 10.380 2.196 ( 7.315 -12.510 -2.600) 14.723 2.714 ( 0.262 -0.556 -0.437) 0.754 2.780 ( -3.325 1.238 -1.263) 3.766 3.204 ( 3.492 -1.722 0.625) 3.944 3.257 ( -1.097 -0.549 0.248) 1.252 3.564 ( 2.798 8.762 0.372) 9.205 4.148 ( -8.387 4.216 1.309) 9.478 ======================= Grid point 313 (119/231) ======================= q-point: (-0.23 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 -10.871 -9.249) 14.273 1.362 ( -0.000 -1.152 9.067) 9.140 1.399 ( 0.000 -12.013 -8.014) 14.441 1.614 ( -0.000 0.605 2.014) 2.103 1.835 ( -0.000 8.606 7.572) 11.464 2.048 ( -0.000 -16.504 -2.385) 16.675 2.703 ( -0.000 -1.163 0.132) 1.171 2.943 ( -0.000 1.222 0.417) 1.291 3.023 ( 0.000 -0.810 -0.199) 0.835 3.267 ( -0.000 -0.025 0.181) 0.182 3.497 ( 0.000 10.510 -0.063) 10.510 4.334 ( 0.000 4.247 0.614) 4.292 ======================= Grid point 314 (120/231) ======================= q-point: (-0.15 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -7.085 -15.155 -11.117) 20.086 1.297 ( 2.168 -10.763 1.933) 11.148 1.447 ( 5.011 -1.623 2.657) 5.899 1.611 ( 0.358 -1.891 -1.422) 2.393 1.901 ( 4.201 -14.907 5.507) 16.438 1.988 ( 3.363 6.116 -0.469) 6.995 2.700 ( 0.610 -0.481 -0.555) 0.955 2.861 ( -5.574 0.098 0.077) 5.576 3.105 ( 5.980 -2.063 0.562) 6.351 3.267 ( -0.323 0.345 -0.053) 0.476 3.628 ( 1.951 12.203 0.419) 12.366 4.320 ( -6.202 3.958 0.457) 7.372 ======================= Grid point 327 (121/231) ======================= q-point: (-0.15 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 -15.720 -10.496) 18.902 1.062 ( 0.000 -16.024 -10.502) 19.159 1.450 ( -0.000 2.145 8.325) 8.597 1.515 ( -0.000 -16.715 4.295) 17.257 1.744 ( 0.000 -7.606 -2.931) 8.151 2.063 ( -0.000 8.575 5.448) 10.159 2.687 ( 0.000 -0.164 -0.952) 0.966 2.933 ( -0.000 -2.821 1.539) 3.214 3.007 ( -0.000 -0.748 0.222) 0.780 3.276 ( 0.000 1.049 -0.236) 1.076 3.736 ( 0.000 13.264 0.923) 13.296 4.412 ( 0.000 3.706 -0.647) 3.762 ======================= Grid point 370 (122/231) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -0.000 0.000 18.227) 18.227 0.329 ( -0.000 0.000 18.227) 18.227 0.503 ( -0.000 0.000 28.963) 28.963 1.523 ( 0.000 -0.000 -4.970) 4.970 1.523 ( 0.000 -0.000 -4.970) 4.970 2.675 ( 0.000 -0.000 -14.282) 14.282 2.726 ( -0.000 0.000 0.975) 0.975 2.726 ( -0.000 0.000 0.975) 0.975 2.989 ( -0.000 0.000 0.029) 0.029 2.989 ( 0.000 0.000 0.029) 0.029 3.444 ( -0.000 0.000 7.635) 7.635 4.634 ( 0.000 -0.000 -0.470) 0.470 ======================= Grid point 371 (123/231) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 2.426 1.400 13.263) 13.556 0.402 ( 2.261 1.306 17.943) 18.132 0.900 ( 19.794 11.428 17.574) 28.832 1.484 ( -0.518 -0.299 -7.376) 7.400 1.551 ( 1.776 1.025 -3.478) 4.038 2.283 ( -5.731 -3.309 -4.092) 7.781 2.702 ( -1.628 -0.940 0.479) 1.939 2.814 ( 5.060 2.922 2.644) 6.414 3.000 ( 0.522 0.301 0.321) 0.683 3.337 ( 0.409 0.236 -2.093) 2.145 3.879 ( 20.787 12.002 -17.519) 29.716 4.484 ( -10.773 -6.220 0.622) 12.456 ======================= Grid point 372 (124/231) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 8.883 5.129 4.828) 11.337 0.560 ( 7.553 4.361 7.831) 11.721 1.327 ( 10.787 6.228 -4.073) 13.104 1.510 ( 8.543 4.932 6.139) 11.619 1.583 ( 1.753 1.012 -1.693) 2.639 2.227 ( 0.460 0.266 -4.183) 4.216 2.665 ( -1.446 -0.835 -0.087) 1.672 2.938 ( 4.469 2.580 3.181) 6.062 3.013 ( 0.503 0.290 0.471) 0.748 3.308 ( -2.128 -1.229 0.107) 2.459 4.053 ( -3.105 -1.792 0.019) 3.585 4.248 ( -5.474 -3.161 -9.430) 11.353 ======================= Grid point 373 (125/231) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 11.027 6.367 -0.236) 12.735 0.753 ( 8.380 4.838 -0.387) 9.684 1.393 ( 3.249 1.876 -9.526) 10.238 1.621 ( 1.838 1.061 0.452) 2.170 1.863 ( 14.446 8.340 9.240) 19.068 2.252 ( 2.142 1.237 -0.005) 2.473 2.645 ( -0.124 -0.072 -0.619) 0.636 3.006 ( 0.667 0.385 1.638) 1.810 3.025 ( 0.493 0.284 0.468) 0.737 3.255 ( -2.344 -1.354 -0.402) 2.737 3.799 ( -14.813 -8.552 2.120) 17.235 4.213 ( 0.812 0.469 -7.701) 7.758 ======================= Grid point 374 (126/231) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 8.475 4.893 -4.814) 10.906 0.963 ( 10.110 5.837 -3.363) 12.149 1.480 ( 6.115 3.531 -3.001) 7.673 1.667 ( 1.804 1.042 2.815) 3.502 2.091 ( 3.036 1.753 2.124) 4.099 2.326 ( 3.508 2.025 4.665) 6.178 2.659 ( 1.536 0.887 -1.072) 2.072 2.973 ( -3.395 -1.960 0.085) 3.921 3.037 ( 0.375 0.217 0.448) 0.623 3.220 ( 0.042 0.024 -1.073) 1.074 3.500 ( -11.236 -6.487 0.458) 12.982 4.199 ( -0.522 -0.301 -3.719) 3.767 ======================= Grid point 375 (127/231) ======================= q-point: ( 0.54 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 9.136 5.275 -6.496) 12.389 1.147 ( 7.408 4.277 -5.288) 10.057 1.633 ( 7.302 4.216 1.326) 8.535 1.711 ( 0.898 0.518 4.720) 4.833 2.032 ( -7.506 -4.334 -0.649) 8.692 2.358 ( -2.175 -1.256 3.486) 4.296 2.703 ( 2.478 1.430 -1.326) 3.154 2.916 ( -0.974 -0.562 1.137) 1.599 3.042 ( -0.022 -0.012 0.495) 0.496 3.250 ( 1.720 0.993 -0.501) 2.049 3.320 ( -4.394 -2.537 -0.573) 5.106 4.174 ( -0.869 -0.502 -1.794) 2.055 ======================= Grid point 376 (128/231) ======================= q-point: ( 0.62 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 4.640 2.679 -5.848) 7.931 1.294 ( 8.750 5.052 -8.435) 13.162 1.721 ( -1.605 -0.927 5.377) 5.687 1.774 ( 1.528 0.882 0.610) 1.867 1.815 ( -7.374 -4.258 -0.947) 8.568 2.312 ( -1.801 -1.040 6.643) 6.961 2.749 ( 1.746 1.008 -1.226) 2.360 2.909 ( -0.633 -0.366 -0.019) 0.731 3.039 ( -0.326 -0.188 0.535) 0.653 3.225 ( -1.118 -0.645 0.641) 1.441 3.329 ( 1.795 1.036 -1.203) 2.397 4.160 ( 0.179 0.103 -0.650) 0.682 ======================= Grid point 377 (129/231) ======================= q-point: (-0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 2.489 1.437 -4.904) 5.684 1.413 ( 2.219 1.281 -4.389) 5.082 1.658 ( 0.548 0.316 -8.179) 8.204 1.661 ( -5.144 -2.970 4.532) 7.471 1.803 ( -3.495 -2.018 4.792) 6.265 2.342 ( 1.696 0.979 6.749) 7.027 2.763 ( -0.360 -0.208 -0.715) 0.827 2.878 ( -1.442 -0.832 -1.372) 2.157 3.035 ( -0.155 -0.090 0.393) 0.432 3.239 ( 1.756 1.014 1.116) 2.314 3.336 ( -0.677 -0.391 -0.943) 1.224 4.185 ( 2.072 1.196 0.309) 2.413 ======================= Grid point 378 (130/231) ======================= q-point: (-0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -1.014 -0.585 0.048) 1.171 1.402 ( -2.465 -1.423 8.170) 8.652 1.527 ( -6.623 -3.824 -0.165) 7.649 1.676 ( -3.783 -2.184 -1.302) 4.558 1.767 ( 5.920 3.418 -8.248) 10.713 2.320 ( -6.617 -3.820 0.568) 7.662 2.736 ( -1.649 -0.952 -0.031) 1.905 2.884 ( 2.698 1.558 -0.036) 3.115 3.032 ( -0.258 -0.149 0.135) 0.327 3.272 ( -0.158 -0.091 0.437) 0.473 3.348 ( 3.643 2.103 0.281) 4.216 4.248 ( 3.275 1.891 1.074) 3.931 ======================= Grid point 379 (131/231) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -11.394 -6.578 9.612) 16.293 1.302 ( -9.993 -5.769 12.722) 17.175 1.443 ( 0.540 0.312 -9.018) 9.040 1.622 ( -0.391 -0.226 0.903) 1.010 1.904 ( 7.155 4.131 -7.597) 11.224 2.057 ( -14.650 -8.458 -4.594) 17.529 2.701 ( -1.299 -0.750 0.554) 1.599 2.948 ( 1.650 0.953 -0.737) 2.043 3.022 ( -0.601 -0.347 -0.084) 0.699 3.265 ( -0.037 -0.021 0.527) 0.528 3.497 ( 9.252 5.342 0.119) 10.684 4.331 ( 3.643 2.103 1.400) 4.434 ======================= Grid point 384 (132/231) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -0.000 11.473 8.980) 14.570 0.607 ( -0.000 10.581 15.055) 18.401 0.861 ( -0.000 14.855 22.054) 26.591 1.435 ( 0.000 -2.923 -7.635) 8.175 1.564 ( 0.000 4.049 -5.214) 6.601 2.268 ( 0.000 -8.499 -4.887) 9.804 2.731 ( -0.000 -0.806 1.077) 1.345 2.767 ( -0.000 3.573 1.544) 3.892 2.986 ( 0.000 0.125 0.000) 0.125 3.327 ( 0.000 1.588 -3.261) 3.627 3.820 ( 0.000 20.672 -12.449) 24.131 4.522 ( -0.000 -7.651 -0.893) 7.703 ======================= Grid point 385 (133/231) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.470 16.688 2.226) 16.842 0.656 ( -6.236 11.564 16.688) 21.239 1.210 ( 11.176 10.796 5.257) 16.404 1.427 ( 5.877 0.544 -0.729) 5.947 1.583 ( 0.154 3.092 -5.004) 5.884 2.192 ( 0.325 -2.500 -5.085) 5.676 2.705 ( -2.484 0.387 0.465) 2.557 2.848 ( 4.707 -0.082 2.005) 5.116 3.020 ( 2.275 1.828 0.810) 3.029 3.317 ( -0.715 -1.516 -0.601) 1.781 3.981 ( 5.794 1.787 -5.615) 8.264 4.357 ( -9.830 -4.337 -4.382) 11.604 ======================= Grid point 386 (134/231) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -1.306 13.112 10.507) 16.853 0.779 ( 2.140 13.907 -0.999) 14.106 1.321 ( 3.667 1.820 -10.606) 11.368 1.609 ( 1.534 2.340 -3.414) 4.414 1.732 ( 14.708 9.402 10.630) 20.438 2.196 ( 3.202 -1.159 -2.123) 4.013 2.673 ( -2.103 1.327 -0.096) 2.488 2.902 ( 3.723 -4.432 1.164) 5.904 3.084 ( 0.997 3.940 1.163) 4.227 3.277 ( -1.899 -1.740 -0.221) 2.585 3.940 ( -7.494 -9.500 2.968) 12.459 4.185 ( -3.235 0.720 -9.230) 9.807 ======================= Grid point 387 (135/231) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 2.002 8.690 5.616) 10.539 0.959 ( 4.258 13.882 -5.191) 15.421 1.408 ( 5.703 4.474 -4.574) 8.571 1.658 ( 2.141 2.405 -0.409) 3.246 2.022 ( 8.135 2.956 2.828) 9.105 2.267 ( 5.843 0.390 2.543) 6.385 2.665 ( -0.680 2.110 -0.323) 2.241 2.899 ( 1.936 -6.168 0.633) 6.495 3.124 ( -1.478 4.765 0.034) 4.989 3.228 ( -1.644 -0.899 -0.704) 2.001 3.665 ( -13.958 -5.833 0.854) 15.152 4.154 ( 1.569 -3.155 -4.408) 5.643 ======================= Grid point 388 (136/231) ======================= q-point: ( 0.54 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 4.460 6.367 0.868) 7.822 1.147 ( 4.324 12.688 -5.439) 14.466 1.557 ( 6.836 4.902 0.405) 8.421 1.718 ( 1.542 2.298 2.601) 3.798 2.069 ( -1.221 -3.583 -1.641) 4.126 2.357 ( 2.197 -0.983 1.912) 3.074 2.686 ( 0.768 2.025 -0.372) 2.198 2.871 ( 1.511 -4.439 1.245) 4.852 3.126 ( -3.411 4.937 -0.160) 6.003 3.231 ( 1.864 1.806 -0.802) 2.716 3.416 ( -10.509 -2.560 0.095) 10.817 4.136 ( 1.757 -4.370 -1.871) 5.068 ======================= Grid point 389 (137/231) ======================= q-point: ( 0.62 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 5.161 3.690 -2.422) 6.791 1.311 ( 2.990 12.188 -6.671) 14.212 1.699 ( 3.853 -0.196 5.198) 6.474 1.759 ( 0.723 0.777 1.985) 2.251 1.935 ( -7.974 -1.604 -4.408) 9.251 2.350 ( -0.942 -1.277 4.127) 4.422 2.724 ( 1.827 1.250 -0.761) 2.341 2.871 ( 1.528 -3.009 0.781) 3.464 3.123 ( -3.143 5.738 0.450) 6.558 3.264 ( -5.079 -0.152 0.350) 5.093 3.297 ( 2.617 1.117 -1.126) 3.060 4.122 ( 1.959 -3.853 -0.810) 4.398 ======================= Grid point 390 (138/231) ======================= q-point: (-0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 4.302 0.623 -4.685) 6.391 1.439 ( 1.262 9.890 -6.923) 12.138 1.632 ( -4.363 -6.828 0.882) 8.151 1.744 ( -2.722 -0.645 0.418) 2.829 1.883 ( -2.841 4.685 1.760) 5.755 2.363 ( 0.400 1.907 7.135) 7.396 2.754 ( 0.961 0.104 -0.989) 1.383 2.852 ( 0.087 -3.783 -0.702) 3.848 3.121 ( -4.396 6.432 0.178) 7.793 3.228 ( 0.833 0.380 0.998) 1.355 3.331 ( 0.331 0.039 -1.173) 1.220 4.130 ( 3.254 -2.918 -0.170) 4.374 ======================= Grid point 391 (139/231) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 3.016 -2.607 -3.229) 5.130 1.481 ( -1.585 3.411 1.256) 3.966 1.544 ( -1.678 -5.912 1.612) 6.353 1.698 ( -2.265 3.656 -5.880) 7.285 1.843 ( -6.480 4.047 1.126) 7.723 2.393 ( -3.101 0.557 4.105) 5.175 2.747 ( -0.748 -1.054 -0.680) 1.460 2.818 ( 1.397 -3.508 -0.261) 3.785 3.118 ( -3.272 6.495 0.315) 7.279 3.281 ( 1.463 3.466 0.663) 3.820 3.314 ( 0.497 -1.266 -0.726) 1.542 4.173 ( 5.013 -2.743 0.291) 5.722 ======================= Grid point 392 (140/231) ======================= q-point: (-0.15 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -2.295 -9.031 5.685) 10.916 1.423 ( -3.374 -4.058 -4.035) 6.643 1.509 ( -3.758 3.672 8.966) 10.392 1.640 ( -4.407 -0.844 -2.129) 4.966 1.849 ( 2.020 8.314 -8.115) 11.792 2.235 ( -13.684 -4.065 -0.478) 14.283 2.718 ( -1.254 -0.709 0.084) 1.443 2.840 ( 4.380 -3.991 0.677) 5.964 3.128 ( -3.618 6.237 -0.147) 7.212 3.272 ( -0.964 -0.284 0.116) 1.012 3.420 ( 6.675 6.017 -0.023) 8.987 4.242 ( 6.286 -3.090 0.405) 7.016 ======================= Grid point 398 (141/231) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 18.665 0.620) 18.676 0.899 ( -0.000 11.738 9.577) 15.150 1.279 ( -0.000 16.810 14.029) 21.895 1.334 ( 0.000 -2.495 -7.012) 7.442 1.586 ( 0.000 1.500 -7.632) 7.778 2.151 ( 0.000 -2.102 -2.707) 3.428 2.711 ( -0.000 -1.383 0.154) 1.392 2.861 ( -0.000 4.167 2.305) 4.762 2.995 ( -0.000 0.634 0.383) 0.741 3.305 ( 0.000 -1.784 -0.603) 1.883 3.918 ( 0.000 -3.883 -1.816) 4.286 4.392 ( 0.000 -2.953 -6.313) 6.969 ======================= Grid point 399 (142/231) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -1.539 16.172 -4.303) 16.805 0.995 ( -5.292 13.897 12.546) 19.456 1.266 ( 0.595 2.219 -8.601) 8.902 1.567 ( 4.222 2.353 -10.801) 11.833 1.638 ( 10.227 9.895 12.205) 18.748 2.143 ( 1.155 -1.073 0.923) 1.827 2.704 ( 0.004 -0.542 -0.324) 0.632 2.859 ( -2.038 0.434 1.280) 2.446 3.067 ( 4.582 2.030 1.165) 5.145 3.280 ( -0.702 -1.830 -0.522) 2.029 3.865 ( 1.745 -10.933 1.146) 11.131 4.285 ( -7.395 -0.385 -7.264) 10.373 ======================= Grid point 400 (143/231) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.941 9.575 -4.221) 10.506 1.080 ( -4.028 15.475 9.269) 18.482 1.356 ( 5.403 7.444 -5.194) 10.563 1.615 ( 4.574 1.538 -7.284) 8.737 1.918 ( 8.170 3.381 4.330) 9.845 2.189 ( 4.430 1.114 4.316) 6.284 2.700 ( -0.586 1.247 -0.416) 1.440 2.835 ( -0.067 -2.464 0.867) 2.613 3.151 ( 2.283 2.541 0.420) 3.442 3.245 ( -1.427 -1.009 -0.910) 1.970 3.756 ( -3.066 -10.457 1.549) 11.007 4.136 ( -5.888 -1.317 -5.555) 8.201 ======================= Grid point 401 (144/231) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.080 9.352 3.266) 9.906 1.211 ( 0.786 13.437 0.774) 13.482 1.513 ( 5.164 7.363 -1.380) 9.098 1.704 ( 4.148 3.293 -2.161) 5.720 1.996 ( 3.702 -4.851 -1.118) 6.204 2.302 ( 3.803 0.950 1.364) 4.150 2.708 ( -0.411 2.048 0.273) 2.107 2.818 ( 0.882 -2.435 1.453) 2.970 3.198 ( -0.638 2.702 -0.594) 2.839 3.220 ( 0.431 0.684 -0.599) 1.007 3.582 ( -9.223 -3.178 0.141) 9.756 4.048 ( 0.398 -5.327 -2.269) 5.804 ======================= Grid point 402 (145/231) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -1.064 8.700 4.660) 9.926 1.365 ( 3.006 12.062 -3.769) 12.990 1.650 ( 4.445 2.890 3.303) 6.247 1.765 ( -0.195 -0.202 1.822) 1.844 1.984 ( 0.040 -0.488 -6.382) 6.401 2.326 ( 1.594 -1.886 -0.398) 2.501 2.723 ( -0.076 1.547 0.729) 1.712 2.826 ( 1.327 -1.782 1.322) 2.585 3.192 ( -1.111 1.890 0.369) 2.224 3.263 ( 2.067 0.775 -0.805) 2.349 3.420 ( -9.426 3.691 -0.177) 10.124 4.021 ( 3.307 -6.365 -0.713) 7.208 ======================= Grid point 403 (146/231) ======================= q-point: ( 0.69 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -1.701 5.959 1.810) 6.456 1.497 ( 1.141 9.309 -5.124) 10.687 1.654 ( -5.011 -6.516 1.726) 8.399 1.747 ( 1.633 -0.417 2.056) 2.658 1.986 ( -2.205 7.396 -4.204) 8.788 2.369 ( 3.429 1.025 3.061) 4.710 2.738 ( 0.462 0.309 0.347) 0.655 2.817 ( 0.008 -2.850 -0.041) 2.850 3.209 ( 0.887 1.805 0.805) 2.166 3.250 ( -2.723 -0.998 -0.392) 2.926 3.368 ( -3.804 6.914 -0.484) 7.906 4.024 ( 4.126 -5.748 -0.251) 7.080 ======================= Grid point 404 (147/231) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -1.976 1.958 -0.458) 2.820 1.525 ( -2.940 -3.563 0.719) 4.675 1.539 ( -1.213 1.055 -0.375) 1.650 1.761 ( -1.415 2.760 -0.860) 3.218 1.990 ( -5.004 6.998 -3.113) 9.149 2.446 ( 0.837 2.472 4.115) 4.873 2.734 ( -0.109 -1.851 -0.708) 1.985 2.783 ( -0.377 -2.612 0.047) 2.640 3.208 ( -1.803 1.319 0.506) 2.291 3.256 ( 2.804 0.483 0.026) 2.846 3.369 ( -3.797 7.038 -0.523) 8.014 4.045 ( 5.036 -5.806 -0.108) 7.687 ======================= Grid point 405 (148/231) ======================= q-point: (-0.15 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -1.715 -2.969 1.367) 3.691 1.443 ( -4.153 -4.051 1.010) 5.888 1.543 ( 1.651 0.667 4.693) 5.019 1.737 ( -4.872 2.273 -2.379) 5.879 1.948 ( -5.590 7.721 -5.847) 11.182 2.404 ( -8.283 -0.807 0.494) 8.337 2.721 ( 0.412 -0.994 0.355) 1.133 2.763 ( 1.035 -2.436 1.181) 2.898 3.212 ( -0.853 2.473 0.538) 2.670 3.278 ( 0.195 -1.729 -0.754) 1.897 3.418 ( 1.040 9.539 -0.220) 9.598 4.083 ( 6.661 -6.185 -0.262) 9.093 ======================= Grid point 412 (149/231) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.000 15.671 -4.645) 16.345 1.112 ( 0.000 5.991 -6.754) 9.029 1.323 ( -0.000 5.033 6.455) 8.185 1.505 ( 0.000 2.302 -14.647) 14.827 1.687 ( -0.000 12.271 12.992) 17.871 2.138 ( -0.000 -0.272 5.058) 5.065 2.687 ( 0.000 -0.693 -0.920) 1.152 2.931 ( -0.000 1.607 1.695) 2.336 3.013 ( -0.000 0.905 0.609) 1.091 3.266 ( 0.000 -1.594 -0.752) 1.763 3.736 ( -0.000 -12.601 1.041) 12.644 4.321 ( 0.000 -1.223 -6.583) 6.696 ======================= Grid point 413 (150/231) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -2.270 4.700 -9.315) 10.678 1.294 ( 6.725 10.070 -4.089) 12.781 1.370 ( -4.469 9.818 7.032) 12.876 1.525 ( 3.182 4.183 -10.387) 11.641 1.867 ( 4.040 4.009 7.963) 9.788 2.176 ( 1.749 2.978 7.225) 8.007 2.691 ( 1.132 -0.065 -1.071) 1.559 2.875 ( -4.572 0.336 0.970) 4.685 3.104 ( 5.519 1.255 0.513) 5.683 3.247 ( -0.396 -0.768 -1.217) 1.492 3.632 ( 1.945 -12.653 0.925) 12.835 4.233 ( -6.352 -1.385 -5.278) 8.374 ======================= Grid point 414 (151/231) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.837 6.127 -3.091) 7.862 1.402 ( -4.454 8.912 5.976) 11.618 1.493 ( 6.833 8.431 -2.805) 11.209 1.632 ( 5.542 7.463 -7.728) 12.089 1.900 ( 0.845 -6.514 5.194) 8.374 2.280 ( 2.278 4.243 2.546) 5.447 2.716 ( 1.399 0.994 -0.217) 1.730 2.821 ( -2.252 -0.175 1.327) 2.620 3.190 ( 2.955 1.531 -0.279) 3.339 3.235 ( -0.701 0.690 -1.176) 1.533 3.566 ( 2.802 -9.459 0.618) 9.885 4.077 ( -7.889 -1.862 -3.231) 8.726 ======================= Grid point 415 (152/231) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 4.347 8.707 3.325) 10.284 1.439 ( -1.108 7.149 1.752) 7.443 1.640 ( 2.257 5.559 1.728) 6.244 1.768 ( 1.239 2.299 -0.582) 2.676 1.880 ( 6.870 -2.604 -3.866) 8.302 2.307 ( -1.051 0.509 -2.299) 2.579 2.744 ( 0.116 1.361 0.477) 1.447 2.805 ( 0.051 -0.742 1.678) 1.836 3.223 ( -1.188 0.719 -0.134) 1.395 3.238 ( 1.570 0.766 -0.530) 1.825 3.542 ( -0.138 -1.165 -0.038) 1.174 3.944 ( -3.197 -3.780 -1.161) 5.085 ======================= Grid point 416 (153/231) ======================= q-point: ( 0.69 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -3.641 7.808 6.375) 10.717 1.534 ( 2.975 6.668 -2.962) 7.879 1.668 ( -2.713 -6.127 2.762) 7.248 1.721 ( 0.206 -0.412 0.386) 0.601 2.038 ( 5.062 8.786 -6.284) 11.929 2.305 ( 2.830 0.381 -0.619) 2.922 2.751 ( -0.599 0.745 1.005) 1.387 2.796 ( -0.279 -2.184 0.551) 2.270 3.212 ( -0.310 0.110 0.589) 0.675 3.249 ( -0.051 -1.301 -0.461) 1.381 3.530 ( -4.249 6.717 -0.246) 7.952 3.897 ( 2.850 -5.935 -0.195) 6.587 ======================= Grid point 417 (154/231) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -6.743 3.887 4.784) 9.135 1.537 ( -3.026 -4.232 0.149) 5.204 1.578 ( -2.157 1.108 -1.483) 2.843 1.768 ( 2.909 0.889 0.463) 3.077 2.128 ( -2.852 9.886 -5.453) 11.645 2.410 ( 6.458 1.192 1.154) 6.667 2.734 ( -1.771 -1.148 0.389) 2.146 2.766 ( -0.172 -2.311 0.689) 2.418 3.221 ( 1.149 -0.206 0.395) 1.232 3.223 ( -0.510 -1.446 0.023) 1.534 3.529 ( -4.966 8.997 -0.302) 10.281 3.901 ( 4.606 -6.765 -0.084) 8.185 ======================= Grid point 418 (155/231) ======================= q-point: (-0.15 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -6.152 -0.962 3.795) 7.293 1.489 ( -3.032 0.213 1.644) 3.456 1.536 ( -0.599 -1.464 2.472) 2.935 1.799 ( -0.622 1.065 -1.932) 2.292 2.114 ( -6.696 7.629 -5.201) 11.406 2.467 ( -0.543 -1.622 -2.317) 2.880 2.708 ( 0.124 -0.036 1.983) 1.988 2.746 ( -0.265 -1.905 1.086) 2.209 3.220 ( 0.886 -0.355 0.399) 1.034 3.243 ( 1.506 -0.341 -0.144) 1.551 3.534 ( -3.717 7.330 -0.338) 8.226 3.920 ( 5.349 -5.706 -0.341) 7.828 ======================= Grid point 426 (156/231) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 1.496 -8.656) 8.785 1.201 ( 0.000 1.091 -13.879) 13.922 1.544 ( -0.000 9.979 7.722) 12.618 1.564 ( 0.000 11.110 -5.400) 12.353 1.886 ( -0.000 -1.225 9.583) 9.661 2.229 ( -0.000 6.712 7.797) 10.288 2.678 ( 0.000 0.526 -1.446) 1.538 2.945 ( -0.000 -0.603 0.560) 0.823 3.035 ( -0.000 0.856 0.517) 1.000 3.242 ( 0.000 -0.078 -1.403) 1.406 3.500 ( -0.000 -11.222 0.232) 11.224 4.255 ( 0.000 -2.226 -4.510) 5.029 ======================= Grid point 427 (157/231) ======================= q-point: ( 0.54 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 1.857 3.211 -4.299) 5.678 1.276 ( 10.289 -1.503 -11.725) 15.672 1.632 ( -2.252 10.485 6.314) 12.444 1.671 ( 0.779 10.949 -4.137) 11.730 1.859 ( -0.962 -8.017 9.031) 12.114 2.325 ( -0.019 6.992 3.403) 7.776 2.696 ( 1.581 1.222 -0.832) 2.165 2.879 ( -4.185 -0.544 0.883) 4.312 3.124 ( 6.199 0.712 -0.036) 6.240 3.244 ( 0.147 1.264 -1.257) 1.789 3.416 ( 2.086 -9.449 0.032) 9.677 4.173 ( -5.471 -1.992 -3.158) 6.624 ======================= Grid point 428 (158/231) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 8.338 6.092 1.898) 10.500 1.401 ( 8.940 -1.509 -7.490) 11.760 1.711 ( -1.619 5.103 3.040) 6.156 1.778 ( 3.412 7.763 -0.843) 8.521 1.784 ( -1.451 -4.616 5.352) 7.215 2.354 ( -2.675 3.724 -2.215) 5.092 2.740 ( 1.688 1.335 -0.238) 2.165 2.822 ( -2.239 -0.862 1.523) 2.841 3.210 ( 2.653 0.906 -0.751) 2.903 3.252 ( -0.979 1.013 -0.107) 1.413 3.415 ( 7.516 -5.823 0.114) 9.508 4.035 ( -7.870 -0.916 -1.584) 8.080 ======================= Grid point 429 (159/231) ======================= q-point: ( 0.69 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 7.611 6.796 4.005) 10.961 1.488 ( 4.420 0.186 -3.672) 5.749 1.647 ( -2.368 -8.064 2.983) 8.918 1.760 ( -3.563 2.250 -1.007) 4.332 1.964 ( 9.321 7.369 0.678) 11.901 2.328 ( -2.779 4.031 -3.107) 5.798 2.763 ( 0.109 0.248 -0.249) 0.368 2.790 ( -0.964 -1.599 1.179) 2.208 3.224 ( -0.723 -0.125 -0.558) 0.922 3.241 ( -0.344 -0.603 0.367) 0.785 3.528 ( 8.073 -0.378 0.051) 8.082 3.899 ( -6.847 -0.594 -0.448) 6.887 ======================= Grid point 430 (160/231) ======================= q-point: ( 0.77 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -4.885 -2.020 4.277) 6.800 1.531 ( -0.419 -3.894 -3.083) 4.984 1.623 ( 2.726 4.840 -0.079) 5.555 1.709 ( -0.435 -1.690 -0.086) 1.748 2.197 ( 7.584 8.141 -0.502) 11.137 2.334 ( 0.220 2.757 -0.678) 2.847 2.748 ( -0.681 -2.669 0.685) 2.838 2.759 ( -1.385 -0.374 -0.278) 1.461 3.212 ( -0.232 -0.064 0.133) 0.275 3.219 ( -0.735 -1.370 -0.100) 1.558 3.651 ( 3.149 5.250 -0.042) 6.122 3.795 ( -2.528 -4.309 -0.026) 4.996 ======================= Grid point 431 (161/231) ======================= q-point: (-0.15 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -5.444 -4.463 2.306) 7.408 1.513 ( -0.271 -0.782 0.581) 1.011 1.614 ( -5.918 3.557 3.904) 7.932 1.754 ( 4.772 -1.543 -3.574) 6.158 2.274 ( -5.433 6.278 -2.683) 8.725 2.399 ( 4.632 -2.358 -1.489) 5.407 2.713 ( -0.226 -0.649 0.404) 0.797 2.741 ( -0.369 -0.731 1.291) 1.529 3.205 ( 0.104 -0.183 0.141) 0.254 3.219 ( 1.187 -0.113 0.142) 1.201 3.657 ( -5.888 0.374 -0.191) 5.903 3.797 ( 5.652 -0.156 -0.081) 5.655 ======================= Grid point 440 (162/231) ======================= q-point: ( 0.54 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 2.151 -3.397) 4.021 1.116 ( 0.000 -0.907 -8.208) 8.258 1.744 ( -0.000 6.757 3.113) 7.439 1.749 ( 0.000 5.993 -2.447) 6.474 1.816 ( -0.000 -6.188 7.865) 10.008 2.410 ( -0.000 6.832 1.867) 7.083 2.692 ( 0.000 1.554 -0.925) 1.809 2.923 ( -0.000 -1.968 0.812) 2.129 3.049 ( -0.000 0.385 0.208) 0.438 3.253 ( 0.000 1.904 -0.785) 2.059 3.328 ( -0.000 -6.108 -0.654) 6.143 4.190 ( 0.000 -2.130 -2.381) 3.195 ======================= Grid point 441 (163/231) ======================= q-point: ( 0.62 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.194 2.740 -0.170) 6.776 1.203 ( 8.598 0.734 -3.231) 9.214 1.705 ( -1.077 -8.997 6.177) 10.966 1.811 ( 1.050 4.351 0.081) 4.477 1.842 ( -0.830 6.540 -0.869) 6.649 2.440 ( -2.722 4.365 -2.075) 5.547 2.722 ( 1.619 1.478 -0.428) 2.233 2.863 ( -3.342 -1.739 1.343) 4.000 3.131 ( 7.071 0.027 -0.057) 7.072 3.276 ( -0.858 -0.113 -0.034) 0.866 3.282 ( 2.055 -1.895 -0.572) 2.853 4.129 ( -4.465 -1.006 -1.234) 4.740 ======================= Grid point 442 (164/231) ======================= q-point: ( 0.69 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 9.718 -1.265 -4.456) 10.766 1.402 ( 9.624 5.132 4.615) 11.843 1.618 ( -1.670 -7.188 3.929) 8.360 1.824 ( -1.923 0.812 -5.018) 5.435 1.917 ( 3.872 4.153 3.976) 6.931 2.420 ( -3.106 4.724 -2.848) 6.330 2.752 ( 0.854 0.087 -1.041) 1.350 2.804 ( -2.090 -1.717 1.504) 3.095 3.223 ( 1.759 0.968 -0.473) 2.063 3.244 ( -0.533 -1.666 0.038) 1.750 3.361 ( 8.338 -0.385 0.281) 8.352 4.025 ( -7.083 0.355 -0.294) 7.098 ======================= Grid point 443 (165/231) ======================= q-point: (-0.23 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 7.372 -4.980 -5.571) 10.497 1.529 ( -1.811 -2.865 1.454) 3.688 1.570 ( 3.366 0.678 0.997) 3.575 1.772 ( -2.648 0.920 -0.770) 2.907 2.082 ( 10.105 2.510 4.944) 11.527 2.418 ( -2.771 5.134 -0.720) 5.878 2.737 ( -0.638 -2.098 -0.225) 2.205 2.772 ( -1.057 -0.765 -0.657) 1.461 3.223 ( -0.930 -0.854 -0.025) 1.263 3.225 ( -0.881 0.661 -0.386) 1.167 3.527 ( 10.339 0.149 0.250) 10.343 3.900 ( -8.113 0.505 0.078) 8.129 ======================= Grid point 454 (166/231) ======================= q-point: ( 0.62 0.62 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.000 3.376 2.811) 4.393 1.151 ( -0.000 2.727 1.859) 3.300 1.645 ( -0.000 -8.236 5.665) 9.997 1.823 ( 0.000 0.686 -1.579) 1.722 1.897 ( 0.000 4.431 -3.221) 5.478 2.486 ( 0.000 2.095 -4.611) 5.064 2.722 ( -0.000 1.527 0.452) 1.592 2.885 ( -0.000 -2.449 1.621) 2.937 3.051 ( 0.000 -0.153 -0.234) 0.280 3.252 ( 0.000 -1.039 -1.039) 1.469 3.296 ( -0.000 1.507 0.887) 1.748 4.157 ( 0.000 -0.117 -0.478) 0.492 ======================= Grid point 455 (167/231) ======================= q-point: (-0.31 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 2.860 1.353 1.430) 3.472 1.309 ( 9.598 6.305 7.126) 13.515 1.587 ( -0.703 -5.170 3.300) 6.174 1.807 ( 0.043 -3.115 -4.322) 5.327 1.916 ( 0.728 0.935 -1.405) 1.838 2.475 ( -0.783 1.466 -4.947) 5.219 2.741 ( 0.439 0.460 0.322) 0.713 2.833 ( -2.926 -1.838 1.255) 3.676 3.124 ( 7.439 -0.473 -0.169) 7.456 3.245 ( -0.242 0.855 -0.890) 1.258 3.309 ( 0.253 0.210 1.165) 1.210 4.127 ( -4.135 1.211 0.168) 4.312 ======================= Grid point 456 (168/231) ======================= q-point: (-0.23 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 5.177 -1.572 -0.962) 5.495 1.522 ( 3.756 2.601 1.477) 4.801 1.536 ( -0.800 -2.385 0.723) 2.618 1.763 ( 1.961 -2.998 -1.609) 3.927 1.965 ( 5.998 -1.084 2.820) 6.716 2.473 ( 0.064 0.948 -1.827) 2.059 2.733 ( -1.083 -1.027 -0.562) 1.595 2.783 ( -1.571 -1.066 0.187) 1.907 3.213 ( 2.123 -0.558 -0.513) 2.254 3.256 ( -1.248 2.031 0.090) 2.385 3.365 ( 8.260 0.450 0.492) 8.287 4.042 ( -7.512 1.394 0.373) 7.650 ======================= Grid point 468 (169/231) ======================= q-point: (-0.31 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -0.000 2.849 5.472) 6.169 1.280 ( -0.000 8.851 9.397) 12.909 1.565 ( -0.000 -2.276 2.243) 3.196 1.752 ( 0.000 -5.851 -4.952) 7.665 1.886 ( 0.000 -3.504 -4.005) 5.322 2.458 ( 0.000 -1.742 -5.770) 6.027 2.744 ( -0.000 -0.056 1.259) 1.260 2.858 ( -0.000 -0.640 0.736) 0.975 3.044 ( 0.000 -0.297 -0.546) 0.622 3.257 ( 0.000 1.735 -0.807) 1.913 3.313 ( -0.000 -0.274 1.449) 1.474 4.183 ( -0.000 2.641 0.496) 2.687 ======================= Grid point 469 (170/231) ======================= q-point: (-0.23 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -2.155 2.364 4.697) 5.683 1.483 ( 6.324 6.446 2.500) 9.370 1.544 ( -2.222 -1.744 0.937) 2.976 1.672 ( 2.008 -6.307 -1.207) 6.728 1.859 ( 3.779 -4.973 -1.981) 6.553 2.426 ( 1.698 -4.831 -3.172) 6.024 2.740 ( -0.395 -0.870 0.760) 1.221 2.818 ( -3.536 0.298 -0.380) 3.569 3.121 ( 7.338 0.396 -0.424) 7.361 3.286 ( 2.155 2.093 -0.381) 3.028 3.306 ( -1.427 0.746 0.994) 1.892 4.173 ( -4.904 3.079 0.439) 5.807 ======================= Grid point 482 (171/231) ======================= q-point: (-0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -0.000 2.294 5.582) 6.035 1.465 ( 0.000 3.071 -5.109) 5.961 1.553 ( 0.000 -10.913 -5.219) 12.096 1.606 ( -0.000 3.323 10.644) 11.151 1.757 ( 0.000 -3.621 -2.835) 4.599 2.328 ( -0.000 -10.246 -1.178) 10.313 2.733 ( -0.000 -1.535 0.666) 1.673 2.886 ( 0.000 3.387 -0.588) 3.437 3.034 ( 0.000 -0.436 -0.371) 0.572 3.274 ( 0.000 -0.348 -0.064) 0.354 3.348 ( 0.000 4.637 0.178) 4.640 4.253 ( 0.000 4.061 0.077) 4.062 ======================= Grid point 553 (172/231) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 0.000 17.036) 17.036 0.484 ( -0.000 0.000 17.036) 17.036 0.757 ( -0.000 0.000 28.854) 28.854 1.471 ( 0.000 -0.000 -6.839) 6.839 1.471 ( 0.000 -0.000 -6.839) 6.839 2.536 ( 0.000 -0.000 -17.340) 17.340 2.735 ( -0.000 0.000 1.165) 1.165 2.735 ( -0.000 0.000 1.165) 1.165 2.990 ( -0.000 0.000 0.015) 0.015 2.990 ( 0.000 0.000 0.015) 0.015 3.510 ( -0.000 0.000 7.115) 7.115 4.630 ( 0.000 -0.000 -0.488) 0.488 ======================= Grid point 554 (173/231) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -0.421 -0.243 15.138) 15.146 0.572 ( 0.186 0.108 20.086) 20.087 1.044 ( 14.097 8.139 14.460) 21.773 1.424 ( 0.691 0.399 -5.607) 5.663 1.511 ( 2.650 1.530 -5.701) 6.470 2.232 ( -6.317 -3.647 -7.478) 10.446 2.708 ( -1.868 -1.079 0.909) 2.341 2.835 ( 5.689 3.284 2.154) 6.913 3.002 ( 0.620 0.358 0.154) 0.732 3.303 ( 4.795 2.768 -5.555) 7.842 3.766 ( 18.685 10.788 -8.329) 23.128 4.487 ( -11.298 -6.523 0.245) 13.048 ======================= Grid point 555 (174/231) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 5.678 3.278 9.194) 11.293 0.660 ( 2.934 1.694 14.350) 14.745 1.249 ( 4.104 2.369 -11.361) 12.309 1.557 ( 2.816 1.626 -4.155) 5.277 1.599 ( 13.719 7.921 11.814) 19.762 2.178 ( 1.809 1.044 -6.771) 7.086 2.667 ( -1.721 -0.993 0.504) 2.050 2.963 ( 4.250 2.454 2.366) 5.448 3.016 ( 0.550 0.318 0.242) 0.680 3.306 ( -1.726 -0.996 -0.540) 2.065 4.037 ( 6.413 3.703 -3.959) 8.397 4.187 ( -13.297 -7.677 -3.914) 15.845 ======================= Grid point 556 (175/231) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 8.802 5.082 3.559) 10.769 0.775 ( 4.776 2.757 5.160) 7.552 1.318 ( 5.693 3.287 -7.537) 10.002 1.614 ( 3.094 1.786 -2.073) 4.130 1.934 ( 11.737 6.776 6.729) 15.131 2.240 ( 4.709 2.718 -2.474) 5.973 2.643 ( -0.410 -0.237 0.046) 0.476 3.016 ( -0.040 -0.023 0.523) 0.525 3.028 ( 0.514 0.297 0.250) 0.644 3.252 ( -2.605 -1.504 -0.172) 3.012 3.813 ( -15.656 -9.039 0.996) 18.105 4.156 ( 2.686 1.551 -5.029) 5.908 ======================= Grid point 557 (176/231) ======================= q-point: ( 0.54 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 6.648 3.838 -0.139) 7.677 0.946 ( 8.554 4.939 -0.568) 9.893 1.462 ( 8.012 4.626 -1.007) 9.306 1.682 ( 3.087 1.782 0.514) 3.602 2.098 ( 1.628 0.940 -0.673) 1.997 2.355 ( 4.162 2.403 1.780) 5.125 2.652 ( 1.274 0.736 -0.474) 1.546 2.971 ( -3.164 -1.827 -0.410) 3.677 3.040 ( 0.414 0.239 0.285) 0.556 3.214 ( -0.125 -0.072 -0.380) 0.406 3.504 ( -11.447 -6.609 0.347) 13.222 4.175 ( 0.141 0.082 -1.806) 1.813 ======================= Grid point 558 (177/231) ======================= q-point: ( 0.62 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 7.639 4.410 -3.887) 9.639 1.109 ( 6.465 3.733 -3.477) 8.235 1.652 ( 8.171 4.718 2.802) 9.842 1.745 ( 1.818 1.050 3.010) 3.670 2.009 ( -8.367 -4.831 -4.521) 10.667 2.389 ( -1.080 -0.624 3.283) 3.512 2.692 ( 2.329 1.345 -0.967) 2.858 2.924 ( -0.870 -0.502 0.765) 1.263 3.046 ( 0.034 0.020 0.402) 0.404 3.247 ( 2.303 1.330 -0.301) 2.677 3.317 ( -5.098 -2.943 -0.071) 5.887 4.163 ( -0.618 -0.357 -0.723) 1.016 ======================= Grid point 559 (178/231) ======================= q-point: ( 0.69 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 4.336 2.504 -5.176) 7.201 1.221 ( 7.700 4.446 -8.026) 11.978 1.749 ( -7.534 -4.350 -5.211) 10.141 1.766 ( -1.279 -0.739 4.657) 4.886 1.830 ( 2.046 1.181 3.569) 4.280 2.375 ( -0.766 -0.442 7.404) 7.457 2.739 ( 1.792 1.035 -1.230) 2.407 2.906 ( -1.300 -0.750 -0.643) 1.633 3.044 ( -0.312 -0.180 0.538) 0.647 3.233 ( -0.950 -0.548 0.996) 1.481 3.318 ( 1.790 1.033 -1.387) 2.489 4.156 ( 0.400 0.231 -0.323) 0.564 ======================= Grid point 560 (179/231) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 2.895 1.672 -5.886) 6.769 1.358 ( 6.586 3.802 -7.978) 11.022 1.598 ( -2.159 -1.247 -5.387) 5.936 1.706 ( -5.496 -3.173 5.382) 8.321 1.846 ( -3.271 -1.888 4.966) 6.239 2.402 ( 0.102 0.059 6.846) 6.847 2.755 ( -0.112 -0.065 -1.112) 1.119 2.867 ( -1.235 -0.713 -1.212) 1.871 3.039 ( -0.242 -0.140 0.538) 0.606 3.249 ( 1.676 0.967 1.062) 2.207 3.326 ( -0.393 -0.227 -1.322) 1.398 4.186 ( 2.331 1.346 -0.101) 2.693 ======================= Grid point 567 (180/231) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -0.000 4.608 13.864) 14.609 0.731 ( -0.000 8.998 12.872) 15.706 1.052 ( -0.000 11.212 20.865) 23.686 1.366 ( 0.000 -3.034 -7.794) 8.364 1.510 ( 0.000 4.121 -6.682) 7.851 2.211 ( 0.000 -7.956 -8.189) 11.418 2.739 ( -0.000 -1.043 0.692) 1.252 2.784 ( -0.000 3.980 2.213) 4.554 2.987 ( -0.000 0.225 0.210) 0.308 3.287 ( 0.000 6.465 -5.492) 8.482 3.746 ( 0.000 17.917 -4.985) 18.598 4.513 ( -0.000 -9.284 -1.043) 9.342 ======================= Grid point 568 (181/231) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -0.318 10.764 7.344) 13.035 0.802 ( -4.917 9.765 16.213) 19.555 1.193 ( 0.559 3.342 -7.278) 8.029 1.461 ( 11.571 4.718 3.702) 13.033 1.544 ( 2.819 4.144 -0.686) 5.058 2.140 ( 0.434 -0.443 -6.738) 6.767 2.710 ( -2.560 0.063 0.704) 2.656 2.864 ( 4.438 -0.370 1.554) 4.717 3.028 ( 2.581 2.230 1.079) 3.578 3.308 ( -0.124 -0.576 -1.458) 1.573 3.936 ( 6.943 6.407 -4.589) 10.503 4.324 ( -10.442 -7.832 -3.138) 13.424 ======================= Grid point 569 (182/231) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 1.998 11.810 1.110) 12.029 0.860 ( -4.772 10.040 13.959) 17.844 1.234 ( 5.181 3.672 -9.082) 11.082 1.565 ( 3.930 1.684 -6.411) 7.706 1.818 ( 12.456 7.522 8.687) 16.947 2.171 ( 3.968 1.813 -3.353) 5.502 2.673 ( -2.247 1.028 0.320) 2.491 2.909 ( 3.532 -4.575 0.325) 5.789 3.093 ( 0.626 3.817 0.952) 3.983 3.274 ( -1.824 -1.863 -0.336) 2.629 3.969 ( -8.150 -10.426 3.487) 13.685 4.107 ( -1.598 2.447 -8.184) 8.691 ======================= Grid point 570 (183/231) ======================= q-point: ( 0.54 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 2.424 8.533 0.429) 8.881 0.952 ( 0.327 12.348 6.387) 13.906 1.377 ( 7.495 5.943 -2.306) 9.840 1.641 ( 4.409 2.408 -3.438) 6.088 2.036 ( 6.003 0.965 0.259) 6.085 2.282 ( 6.406 2.069 0.996) 6.805 2.664 ( -0.762 2.110 0.004) 2.243 2.902 ( 1.889 -5.817 0.022) 6.116 3.124 ( -1.831 4.550 -0.191) 4.908 3.224 ( -1.623 -1.108 -0.241) 1.980 3.670 ( -14.352 -5.936 0.092) 15.531 4.126 ( 2.751 -2.804 -1.898) 4.362 ======================= Grid point 571 (184/231) ======================= q-point: ( 0.62 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.862 7.459 3.301) 8.367 1.111 ( 3.026 11.740 -2.491) 12.377 1.568 ( 8.193 5.570 2.031) 10.113 1.730 ( 3.234 2.817 0.131) 4.290 2.044 ( -2.277 -4.559 -4.187) 6.596 2.368 ( 2.729 -1.505 0.419) 3.145 2.684 ( 0.435 2.373 0.027) 2.413 2.881 ( 1.625 -3.921 0.821) 4.323 3.125 ( -3.045 4.966 -0.110) 5.826 3.226 ( 1.750 1.654 -0.208) 2.416 3.417 ( -10.484 -2.709 0.077) 10.829 4.126 ( 2.017 -4.264 -0.347) 4.730 ======================= Grid point 572 (185/231) ======================= q-point: ( 0.69 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 2.142 4.925 0.038) 5.371 1.255 ( 2.081 11.743 -6.013) 13.356 1.742 ( 5.433 1.820 4.503) 7.288 1.771 ( -1.887 -2.485 0.528) 3.165 1.892 ( -5.668 -0.385 -5.010) 7.575 2.386 ( 1.421 -1.377 3.952) 4.419 2.719 ( 1.280 1.593 -0.266) 2.061 2.875 ( 0.982 -3.222 0.053) 3.369 3.127 ( -3.169 5.860 0.407) 6.675 3.268 ( -4.879 -0.635 0.594) 4.956 3.288 ( 2.530 1.417 -0.977) 3.060 4.118 ( 2.009 -3.803 -0.102) 4.302 ======================= Grid point 573 (186/231) ======================= q-point: (-0.23 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 2.396 1.872 -3.420) 4.577 1.374 ( 1.322 11.279 -7.622) 13.677 1.618 ( -5.055 -4.778 -3.288) 7.694 1.768 ( -2.828 -1.805 4.318) 5.467 1.900 ( -0.946 2.829 1.979) 3.580 2.424 ( 1.084 1.094 6.592) 6.769 2.746 ( 0.705 0.286 -0.814) 1.114 2.844 ( -0.221 -3.680 -1.056) 3.835 3.123 ( -4.315 6.280 0.197) 7.622 3.237 ( 0.938 0.342 1.048) 1.447 3.320 ( 0.235 0.198 -1.308) 1.344 4.129 ( 3.329 -2.863 -0.192) 4.396 ======================= Grid point 581 (187/231) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 14.406 4.532) 15.102 0.955 ( -0.000 8.314 2.341) 8.637 1.293 ( 0.000 -0.202 -1.504) 1.517 1.353 ( 0.000 9.785 -1.074) 9.843 1.554 ( -0.000 4.716 3.956) 6.155 2.123 ( 0.000 1.344 -3.935) 4.158 2.710 ( 0.000 -1.719 -0.452) 1.778 2.887 ( -0.000 3.925 3.530) 5.279 3.000 ( -0.000 0.711 0.611) 0.937 3.298 ( 0.000 -1.213 -0.880) 1.498 3.907 ( 0.000 -0.782 -0.637) 1.009 4.335 ( 0.000 -4.976 -6.542) 8.219 ======================= Grid point 582 (188/231) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -2.675 11.670 -3.130) 12.375 1.081 ( 2.490 10.695 5.264) 12.178 1.214 ( -4.816 6.134 -1.506) 7.943 1.465 ( 5.295 0.340 -11.821) 12.957 1.743 ( 8.751 9.240 11.330) 17.039 2.146 ( 1.120 2.842 -0.361) 3.076 2.700 ( 0.218 -0.988 -0.649) 1.202 2.872 ( -2.718 0.269 1.606) 3.168 3.079 ( 4.587 1.794 1.394) 5.119 3.275 ( -0.708 -1.955 -0.528) 2.146 3.881 ( 2.390 -10.740 2.539) 11.292 4.218 ( -7.435 0.210 -7.878) 10.834 ======================= Grid point 583 (189/231) ======================= q-point: ( 0.54 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 1.722 9.144 -4.747) 10.446 1.182 ( -6.513 14.043 12.239) 19.734 1.319 ( 6.924 8.435 -3.226) 11.380 1.537 ( 7.267 0.840 -10.113) 12.481 1.954 ( 5.239 2.113 3.508) 6.650 2.222 ( 3.982 3.293 3.012) 5.981 2.696 ( -0.277 1.067 -0.466) 1.197 2.841 ( -0.255 -2.136 0.554) 2.222 3.155 ( 1.893 2.233 0.493) 2.969 3.237 ( -1.371 -1.358 -0.791) 2.085 3.771 ( -3.740 -11.083 1.697) 11.820 4.091 ( -4.427 -0.364 -4.488) 6.314 ======================= Grid point 584 (190/231) ======================= q-point: ( 0.62 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 3.580 10.100 -0.275) 10.719 1.249 ( -4.490 12.858 7.210) 15.410 1.509 ( 6.573 7.567 0.655) 10.045 1.667 ( 7.761 3.565 -6.151) 10.525 1.988 ( 1.122 -4.902 -1.029) 5.133 2.309 ( 2.458 -0.152 0.284) 2.479 2.710 ( -0.129 2.298 0.211) 2.311 2.829 ( 1.033 -1.953 0.859) 2.370 3.193 ( -0.728 2.573 -0.447) 2.711 3.216 ( 0.702 0.682 -0.087) 0.982 3.582 ( -9.604 -3.205 -0.180) 10.126 4.035 ( 1.345 -5.302 -0.729) 5.518 ======================= Grid point 585 (191/231) ======================= q-point: ( 0.69 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -1.601 9.481 4.853) 10.771 1.337 ( 0.182 11.942 -2.204) 12.145 1.681 ( 6.029 3.864 3.736) 8.077 1.774 ( 0.403 -0.146 0.101) 0.441 1.922 ( -0.650 -1.592 -7.600) 7.792 2.327 ( 2.918 -2.251 0.562) 3.728 2.730 ( -0.113 1.820 0.790) 1.987 2.834 ( 0.917 -1.901 0.350) 2.140 3.196 ( -0.800 2.150 0.646) 2.383 3.257 ( 1.884 0.630 -0.597) 2.074 3.418 ( -9.269 3.611 -0.207) 9.950 4.018 ( 3.428 -6.403 0.155) 7.265 ======================= Grid point 586 (192/231) ======================= q-point: ( 0.77 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -4.245 6.948 3.734) 8.958 1.449 ( 0.660 10.680 -5.682) 12.115 1.648 ( -5.807 -6.398 -2.601) 9.023 1.779 ( 1.701 -0.662 4.903) 5.231 1.951 ( -0.095 6.333 -3.875) 7.425 2.395 ( 5.128 0.306 2.933) 5.915 2.744 ( -0.132 0.566 0.827) 1.011 2.814 ( -0.316 -2.798 -0.778) 2.922 3.217 ( 0.658 1.833 0.839) 2.121 3.246 ( -2.133 -1.065 -0.374) 2.413 3.364 ( -4.164 6.999 -0.418) 8.154 4.023 ( 4.076 -5.766 0.021) 7.062 ======================= Grid point 595 (193/231) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 3.359 -10.168) 10.708 1.050 ( 0.000 11.023 -5.332) 12.245 1.381 ( 0.000 4.687 -12.996) 13.815 1.395 ( -0.000 7.375 8.922) 11.576 1.799 ( -0.000 10.336 12.277) 16.049 2.174 ( -0.000 3.440 2.956) 4.536 2.677 ( 0.000 -0.902 -1.288) 1.572 2.951 ( -0.000 0.614 2.668) 2.738 3.019 ( -0.000 0.871 0.643) 1.083 3.260 ( 0.000 -1.922 -0.658) 2.032 3.749 ( -0.000 -13.163 1.929) 13.304 4.260 ( 0.000 -0.021 -7.208) 7.208 ======================= Grid point 596 (194/231) ======================= q-point: ( 0.54 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.675 5.370 -7.610) 9.338 1.225 ( 10.495 4.188 -9.805) 14.961 1.434 ( -0.299 11.490 -2.947) 11.866 1.461 ( -2.275 7.421 4.880) 9.169 1.935 ( 1.975 3.316 7.284) 8.243 2.231 ( 1.103 4.330 5.283) 6.919 2.681 ( 1.375 -0.042 -1.161) 1.800 2.884 ( -4.690 0.022 1.057) 4.807 3.110 ( 5.359 0.839 0.699) 5.469 3.237 ( -0.461 -1.104 -1.122) 1.640 3.642 ( 2.130 -13.381 1.394) 13.621 4.186 ( -5.916 -0.228 -5.170) 7.860 ======================= Grid point 597 (195/231) ======================= q-point: ( 0.62 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 5.747 8.015 -1.559) 9.985 1.392 ( 7.308 0.804 -6.632) 9.902 1.525 ( -1.091 12.526 8.174) 14.996 1.568 ( 4.285 9.882 -6.161) 12.409 1.944 ( -1.059 -5.027 4.350) 6.732 2.298 ( 0.365 2.350 1.559) 2.844 2.714 ( 1.784 1.225 -0.221) 2.175 2.830 ( -2.040 0.045 0.705) 2.159 3.189 ( 2.746 1.127 -0.002) 2.968 3.225 ( -0.367 0.884 -0.975) 1.367 3.572 ( 2.615 -9.818 0.751) 10.188 4.052 ( -7.068 -1.268 -2.480) 7.597 ======================= Grid point 598 (196/231) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 5.974 10.090 1.260) 11.793 1.449 ( -0.430 3.793 0.568) 3.859 1.660 ( 2.567 6.327 2.389) 7.234 1.746 ( 5.426 7.154 -3.036) 9.478 1.866 ( -0.219 -5.251 -0.230) 5.261 2.292 ( -0.865 -0.590 -0.910) 1.387 2.746 ( 0.475 1.228 0.166) 1.327 2.815 ( -0.177 -0.601 0.591) 0.862 3.222 ( -0.311 0.599 -0.035) 0.676 3.235 ( 1.054 0.987 -0.209) 1.459 3.541 ( -0.443 -1.108 -0.005) 1.193 3.937 ( -2.544 -3.766 -0.425) 4.565 ======================= Grid point 599 (197/231) ======================= q-point: ( 0.77 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -3.466 8.144 6.075) 10.735 1.502 ( 2.443 6.703 -4.209) 8.284 1.669 ( -5.487 -7.496 -1.781) 9.459 1.740 ( 2.772 -0.550 3.076) 4.177 1.989 ( 4.093 10.344 -4.659) 12.061 2.308 ( 4.225 -0.003 1.373) 4.443 2.758 ( -0.248 0.585 0.681) 0.931 2.797 ( -0.678 -2.052 -0.317) 2.185 3.218 ( -0.084 -0.178 0.680) 0.708 3.245 ( -0.111 -0.996 -0.499) 1.119 3.529 ( -4.304 6.755 -0.164) 8.011 3.896 ( 2.929 -5.995 0.141) 6.674 ======================= Grid point 609 (198/231) ======================= q-point: ( 0.54 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 3.306 -7.130) 7.859 1.085 ( 0.000 1.198 -12.292) 12.350 1.518 ( 0.000 12.382 -4.794) 13.278 1.604 ( -0.000 8.473 6.125) 10.455 1.967 ( -0.000 -0.989 8.620) 8.677 2.291 ( -0.000 5.939 6.190) 8.578 2.666 ( 0.000 0.584 -1.318) 1.442 2.951 ( -0.000 -1.157 0.785) 1.398 3.039 ( -0.000 0.767 0.378) 0.855 3.229 ( 0.000 -0.204 -1.306) 1.322 3.502 ( -0.000 -11.799 0.332) 11.804 4.216 ( 0.000 -1.176 -4.180) 4.342 ======================= Grid point 610 (199/231) ======================= q-point: ( 0.62 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 3.901 5.337 -2.131) 6.945 1.181 ( 10.270 0.205 -9.535) 14.016 1.627 ( 0.444 11.286 -4.311) 12.090 1.687 ( -0.951 8.483 4.742) 9.765 1.934 ( -1.828 -7.202 8.013) 10.928 2.350 ( -1.592 4.615 2.329) 5.409 2.690 ( 1.940 1.406 -0.601) 2.471 2.885 ( -3.994 -0.374 0.376) 4.029 3.124 ( 5.946 0.508 0.000) 5.968 3.234 ( 0.273 1.628 -0.979) 1.919 3.417 ( 2.365 -9.870 0.073) 10.149 4.148 ( -5.169 -1.185 -2.535) 5.878 ======================= Grid point 611 (200/231) ======================= q-point: ( 0.69 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 8.980 6.257 0.071) 10.945 1.344 ( 10.525 0.595 -4.493) 11.459 1.712 ( -0.189 6.848 -2.723) 7.372 1.769 ( 0.215 3.415 0.787) 3.511 1.853 ( -1.021 -2.938 8.136) 8.710 2.337 ( -3.470 2.477 -1.587) 4.550 2.736 ( 1.721 1.067 -0.596) 2.111 2.832 ( -2.106 -0.539 0.667) 2.274 3.203 ( 2.416 0.722 -0.798) 2.645 3.253 ( -0.611 1.517 0.280) 1.659 3.416 ( 7.624 -6.041 0.191) 9.729 4.024 ( -7.516 -0.454 -0.990) 7.594 ======================= Grid point 623 (201/231) ======================= q-point: ( 0.62 0.62 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 2.579 -3.984) 4.746 1.087 ( 0.000 4.073 -1.123) 4.225 1.717 ( 0.000 9.635 -4.124) 10.480 1.763 ( -0.000 5.107 1.110) 5.226 1.889 ( -0.000 -10.021 8.356) 13.048 2.419 ( 0.000 3.958 0.123) 3.960 2.686 ( 0.000 1.944 -0.318) 1.970 2.928 ( -0.000 -1.474 0.331) 1.510 3.050 ( 0.000 0.264 -0.015) 0.265 3.248 ( 0.000 2.458 -0.458) 2.500 3.322 ( -0.000 -6.342 -0.550) 6.366 4.172 ( 0.000 -1.372 -1.665) 2.157 ======================= Grid point 624 (202/231) ======================= q-point: (-0.31 -0.38 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 5.595 2.309 -2.193) 6.438 1.210 ( 8.553 5.696 3.803) 10.958 1.750 ( -1.338 -5.078 3.406) 6.259 1.788 ( -0.959 3.208 -3.825) 5.084 1.855 ( 1.923 1.338 3.097) 3.883 2.417 ( -2.711 2.561 -3.090) 4.844 2.719 ( 1.296 1.629 -0.189) 2.091 2.872 ( -3.271 -1.294 0.713) 3.589 3.130 ( 6.861 0.138 -0.263) 6.867 3.274 ( 0.692 -4.473 -0.559) 4.561 3.281 ( 0.840 2.697 0.453) 2.861 4.120 ( -4.351 -0.444 -0.639) 4.420 ======================= Grid point 637 (203/231) ======================= q-point: (-0.31 -0.31 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.000 6.583 6.085) 8.964 1.176 ( -0.000 4.064 3.761) 5.538 1.698 ( -0.000 -9.561 6.151) 11.369 1.801 ( 0.000 -0.568 -3.311) 3.360 1.865 ( 0.000 4.256 -3.981) 5.827 2.437 ( 0.000 0.551 -6.507) 6.531 2.729 ( -0.000 1.896 0.954) 2.122 2.898 ( -0.000 -2.107 1.233) 2.441 3.048 ( 0.000 -0.278 -0.427) 0.509 3.242 ( 0.000 -1.012 -1.122) 1.510 3.306 ( -0.000 1.868 1.280) 2.265 4.155 ( 0.000 0.347 -0.082) 0.357 ======================= Grid point 736 (204/231) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -0.000 0.000 15.051) 15.051 0.625 ( -0.000 0.000 15.051) 15.051 1.005 ( -0.000 0.000 27.575) 27.575 1.406 ( 0.000 -0.000 -7.858) 7.858 1.406 ( 0.000 -0.000 -7.858) 7.858 2.376 ( 0.000 -0.000 -18.849) 18.849 2.745 ( -0.000 0.000 1.091) 1.091 2.745 ( -0.000 0.000 1.091) 1.091 2.990 ( -0.000 -0.000 -0.007) 0.007 2.990 ( 0.000 0.000 -0.007) 0.007 3.565 ( -0.000 0.000 5.441) 5.441 4.626 ( 0.000 -0.000 -0.385) 0.385 ======================= Grid point 737 (205/231) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -1.596 -0.922 14.821) 14.935 0.742 ( 1.308 0.755 18.264) 18.327 1.127 ( 2.019 1.165 3.030) 3.823 1.412 ( 7.170 4.139 4.449) 9.398 1.453 ( 3.287 1.898 -7.354) 8.275 2.154 ( -5.473 -3.160 -10.275) 12.063 2.717 ( -1.990 -1.149 1.131) 2.560 2.850 ( 6.279 3.625 1.111) 7.334 3.002 ( 0.677 0.391 -0.062) 0.784 3.250 ( 8.675 5.008 -5.974) 11.663 3.723 ( 13.286 7.671 -2.333) 15.518 4.489 ( -11.253 -6.497 0.141) 12.995 ======================= Grid point 738 (206/231) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 3.240 1.871 11.481) 12.076 0.800 ( -0.785 -0.453 17.011) 17.035 1.145 ( 4.031 2.327 -11.990) 12.862 1.511 ( 3.728 2.152 -6.284) 7.617 1.697 ( 13.149 7.592 10.029) 18.197 2.112 ( 3.052 1.762 -7.841) 8.597 2.674 ( -1.910 -1.103 0.963) 2.407 2.977 ( 3.951 2.281 0.722) 4.620 3.017 ( 0.597 0.345 -0.047) 0.691 3.299 ( -0.917 -0.529 -1.005) 1.460 3.992 ( 9.666 5.581 -5.654) 12.511 4.177 ( -15.677 -9.051 1.015) 18.131 ======================= Grid point 739 (207/231) ======================= q-point: ( 0.54 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 6.482 3.742 6.754) 10.081 0.838 ( 1.620 0.935 8.863) 9.058 1.265 ( 8.191 4.729 -4.232) 10.362 1.585 ( 4.318 2.493 -4.483) 6.706 1.974 ( 8.849 5.109 1.902) 10.394 2.216 ( 7.074 4.084 -2.736) 8.614 2.646 ( -0.662 -0.382 0.687) 1.028 3.014 ( -0.545 -0.315 -0.947) 1.137 3.029 ( 0.560 0.323 -0.021) 0.647 3.252 ( -2.572 -1.485 -0.001) 2.970 3.813 ( -15.461 -8.927 -1.226) 17.895 4.132 ( 3.413 1.970 -0.248) 3.949 ======================= Grid point 740 (208/231) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 4.430 2.557 4.741) 6.974 0.953 ( 6.675 3.854 2.323) 8.050 1.463 ( 9.567 5.524 1.188) 11.111 1.676 ( 4.500 2.598 -1.867) 5.522 2.078 ( 0.405 0.234 -3.688) 3.718 2.357 ( 4.651 2.685 -1.114) 5.485 2.651 ( 0.964 0.557 0.238) 1.139 2.966 ( -2.563 -1.480 -0.758) 3.055 3.041 ( 0.483 0.279 0.068) 0.562 3.214 ( -0.249 -0.144 0.346) 0.450 3.506 ( -11.273 -6.508 0.029) 13.017 4.169 ( 0.251 0.145 0.621) 0.685 ======================= Grid point 741 (209/231) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 5.206 3.006 -0.276) 6.018 1.088 ( 5.121 2.957 -1.261) 6.046 1.681 ( 8.641 4.989 3.854) 10.696 1.763 ( 3.035 1.752 1.003) 3.645 1.957 ( -8.961 -5.173 -7.007) 12.496 2.412 ( 0.970 0.560 1.824) 2.140 2.686 ( 2.041 1.179 -0.371) 2.386 2.929 ( -0.980 -0.566 0.232) 1.155 3.049 ( 0.123 0.071 0.231) 0.271 3.246 ( 2.425 1.400 0.041) 2.800 3.318 ( -5.476 -3.162 0.328) 6.332 4.162 ( -0.736 -0.425 0.536) 1.005 ======================= Grid point 750 (210/231) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.000 1.298 15.141) 15.197 0.824 ( -0.000 6.639 7.908) 10.325 1.207 ( -0.000 5.469 12.213) 13.381 1.306 ( 0.000 -2.035 -5.319) 5.695 1.462 ( 0.000 5.634 -2.288) 6.080 2.128 ( 0.000 -5.653 -10.434) 11.867 2.742 ( -0.000 -1.398 0.154) 1.406 2.805 ( -0.000 4.878 2.516) 5.489 2.990 ( -0.000 0.390 0.386) 0.549 3.240 ( 0.000 9.939 -4.992) 11.123 3.721 ( 0.000 13.442 -1.331) 13.508 4.505 ( -0.000 -10.536 -0.897) 10.574 ======================= Grid point 751 (211/231) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -1.416 5.492 9.907) 11.416 0.929 ( 0.812 7.109 11.637) 13.661 1.119 ( -5.687 2.295 -7.761) 9.892 1.425 ( 6.300 0.713 -8.230) 10.388 1.608 ( 9.152 8.240 10.666) 16.292 2.077 ( 0.626 1.851 -7.327) 7.583 2.717 ( -2.195 -0.447 0.656) 2.334 2.874 ( 3.383 -0.135 0.877) 3.498 3.038 ( 2.644 2.738 1.011) 3.938 3.294 ( 0.500 0.693 -1.579) 1.796 3.903 ( 6.872 9.014 -2.780) 11.671 4.303 ( -9.986 -10.888 -1.847) 14.889 ======================= Grid point 752 (212/231) ======================= q-point: ( 0.54 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 1.952 6.279 3.654) 7.523 0.983 ( -6.717 9.541 13.145) 17.577 1.170 ( 7.638 5.883 -4.909) 10.819 1.499 ( 5.953 0.667 -8.458) 10.364 1.877 ( 9.371 6.175 4.190) 11.980 2.142 ( 4.907 4.766 -2.800) 7.391 2.678 ( -2.250 0.593 0.704) 2.431 2.908 ( 3.212 -4.398 -0.564) 5.475 3.099 ( 0.089 3.914 0.294) 3.926 3.271 ( -1.643 -1.835 -0.289) 2.480 3.988 ( -14.130 -9.510 -1.037) 17.064 4.058 ( 5.460 1.764 -1.073) 5.837 ======================= Grid point 753 (213/231) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 4.308 7.123 1.526) 8.463 1.034 ( -3.722 11.128 10.798) 15.946 1.369 ( 8.849 6.913 0.573) 11.244 1.599 ( 6.851 1.997 -6.163) 9.429 2.025 ( 4.145 0.570 -2.599) 4.926 2.283 ( 5.961 3.096 -0.793) 6.764 2.666 ( -0.776 1.855 0.458) 2.063 2.899 ( 1.956 -5.260 -0.559) 5.640 3.121 ( -2.093 4.573 -0.464) 5.050 3.224 ( -1.379 -1.216 0.287) 1.861 3.666 ( -14.222 -5.659 -0.897) 15.333 4.123 ( 3.409 -3.212 1.232) 4.843 ======================= Grid point 754 (214/231) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 2.411 7.847 1.878) 8.421 1.116 ( -1.398 9.944 4.508) 11.007 1.592 ( 9.164 5.969 3.493) 11.480 1.720 ( 5.428 3.192 -2.478) 6.767 1.997 ( -3.824 -5.114 -6.350) 9.005 2.365 ( 3.666 -0.844 -1.005) 3.894 2.686 ( 0.285 2.528 0.331) 2.565 2.885 ( 1.679 -3.643 0.233) 4.018 3.124 ( -2.732 5.134 -0.050) 5.815 3.227 ( 1.532 1.375 0.446) 2.106 3.417 ( -10.195 -2.823 -0.015) 10.578 4.131 ( 1.937 -4.525 1.267) 5.083 ======================= Grid point 764 (215/231) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -0.000 9.174 8.010) 12.179 0.934 ( 0.000 3.872 -6.669) 7.711 1.272 ( 0.000 2.800 -14.003) 14.280 1.314 ( -0.000 3.467 5.699) 6.671 1.641 ( -0.000 9.254 12.449) 15.512 2.083 ( 0.000 4.434 -4.878) 6.592 2.704 ( 0.000 -2.017 -0.933) 2.222 2.921 ( -0.000 3.887 3.944) 5.537 3.005 ( -0.000 0.757 0.677) 1.015 3.291 ( 0.000 -0.498 -0.692) 0.853 3.907 ( -0.000 2.334 0.686) 2.432 4.280 ( 0.000 -8.044 -5.912) 9.983 ======================= Grid point 765 (216/231) ======================= q-point: ( 0.54 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -2.599 6.345 -3.327) 7.621 1.082 ( 8.983 7.019 -2.266) 11.623 1.228 ( -4.531 9.107 -0.748) 10.199 1.387 ( 2.436 1.525 -3.077) 4.211 1.831 ( 6.000 8.267 8.485) 13.279 2.138 ( 1.521 6.221 -1.322) 6.539 2.693 ( 0.646 -1.431 -0.854) 1.787 2.886 ( -3.745 0.293 1.627) 4.094 3.090 ( 4.347 1.672 1.178) 4.804 3.271 ( -0.732 -2.037 -0.299) 2.185 3.910 ( 2.995 -10.952 4.089) 12.069 4.149 ( -7.145 0.622 -7.559) 10.420 ======================= Grid point 766 (217/231) ======================= q-point: ( 0.62 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 3.462 8.130 -1.723) 9.003 1.273 ( -3.247 11.922 5.306) 13.447 1.309 ( 7.007 9.201 2.864) 11.914 1.449 ( 6.945 0.819 -8.617) 11.097 1.975 ( 2.653 2.213 1.306) 3.693 2.240 ( 3.384 4.728 1.069) 5.911 2.692 ( 0.128 0.773 -0.201) 0.809 2.845 ( -0.658 -1.758 0.187) 1.886 3.158 ( 1.504 2.209 0.225) 2.681 3.232 ( -1.200 -1.706 -0.324) 2.111 3.783 ( -5.292 -11.149 0.805) 12.367 4.063 ( -1.941 -0.396 -1.801) 2.677 ======================= Grid point 767 (218/231) ======================= q-point: ( 0.69 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 4.499 10.318 -0.036) 11.256 1.322 ( -5.927 10.640 8.783) 15.016 1.526 ( 7.227 7.866 3.295) 11.179 1.601 ( 10.709 3.781 -8.415) 14.135 1.974 ( -1.483 -4.183 -2.456) 5.072 2.307 ( 1.779 -0.026 -0.636) 1.890 2.712 ( 0.088 2.365 0.193) 2.375 2.833 ( 1.090 -1.705 0.080) 2.025 3.190 ( -0.646 2.652 -0.253) 2.741 3.218 ( 0.898 0.481 0.508) 1.138 3.578 ( -9.838 -2.996 -0.563) 10.299 4.036 ( 2.101 -5.839 1.036) 6.291 ======================= Grid point 778 (219/231) ======================= q-point: ( 0.54 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.000 3.683 -10.228) 10.871 0.996 ( 0.000 4.583 -7.294) 8.614 1.288 ( 0.000 8.860 -7.864) 11.846 1.471 ( -0.000 7.176 8.218) 10.911 1.897 ( -0.000 8.778 9.704) 13.085 2.191 ( -0.000 6.882 1.104) 6.970 2.666 ( 0.000 -0.994 -1.372) 1.694 2.976 ( -0.000 -0.276 2.938) 2.951 3.024 ( -0.000 0.802 0.524) 0.958 3.255 ( 0.000 -2.298 -0.430) 2.338 3.769 ( -0.000 -14.303 2.720) 14.559 4.199 ( 0.000 1.340 -6.543) 6.678 ======================= Grid point 779 (220/231) ======================= q-point: ( 0.62 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 1.501 6.339 -4.863) 8.129 1.132 ( 11.654 1.787 -11.265) 16.307 1.388 ( 1.695 11.428 -3.973) 12.217 1.535 ( -3.341 8.520 8.305) 12.358 1.991 ( -0.025 3.191 5.252) 6.146 2.267 ( 0.490 5.768 2.977) 6.509 2.672 ( 1.674 0.082 -0.914) 1.909 2.893 ( -5.054 -0.456 0.938) 5.161 3.116 ( 5.193 0.539 0.671) 5.264 3.229 ( -0.473 -1.479 -0.781) 1.738 3.655 ( 2.257 -14.322 1.468) 14.573 4.146 ( -5.267 0.807 -3.812) 6.551 ======================= Grid point 792 (221/231) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 5.431 -4.976) 7.366 0.991 ( 0.000 2.737 -9.086) 9.489 1.483 ( 0.000 12.198 -3.237) 12.620 1.650 ( -0.000 6.863 4.136) 8.013 2.034 ( -0.000 -0.481 6.466) 6.484 2.335 ( -0.000 5.641 3.847) 6.828 2.656 ( 0.000 0.793 -0.886) 1.189 2.959 ( -0.000 -2.027 0.877) 2.208 3.041 ( -0.000 0.660 0.167) 0.681 3.219 ( 0.000 -0.302 -0.939) 0.986 3.505 ( -0.000 -12.463 0.255) 12.466 4.185 ( 0.000 -0.238 -2.812) 2.822 ======================= Grid point 920 (222/231) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 0.000 11.490) 11.490 0.743 ( -0.000 0.000 11.490) 11.490 1.231 ( -0.000 0.000 23.305) 23.305 1.338 ( 0.000 -0.000 -7.219) 7.219 1.338 ( 0.000 -0.000 -7.219) 7.219 2.213 ( 0.000 -0.000 -17.738) 17.738 2.754 ( -0.000 0.000 0.772) 0.772 2.754 ( -0.000 0.000 0.772) 0.772 2.989 ( 0.000 0.000 -0.019) 0.019 2.989 ( 0.000 0.000 -0.019) 0.019 3.604 ( -0.000 0.000 3.335) 3.335 4.623 ( 0.000 -0.000 -0.231) 0.231 ======================= Grid point 921 (223/231) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -1.666 -0.962 13.016) 13.158 0.874 ( 4.989 2.880 9.905) 11.458 1.117 ( -8.197 -4.732 -1.874) 9.648 1.385 ( 3.487 2.013 -7.977) 8.935 1.487 ( 10.436 6.025 10.039) 15.684 2.061 ( -3.739 -2.159 -9.962) 10.857 2.727 ( -1.970 -1.137 1.109) 2.531 2.854 ( 6.513 3.760 -0.325) 7.528 3.001 ( 0.679 0.392 -0.275) 0.831 3.207 ( 9.959 5.750 -3.405) 11.993 3.713 ( 9.840 5.681 -0.240) 11.364 4.490 ( -10.991 -6.346 0.231) 12.693 ======================= Grid point 922 (224/231) ======================= q-point: ( 0.54 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 1.860 1.074 12.058) 12.248 0.939 ( -4.846 -2.798 11.037) 12.374 1.056 ( 7.720 4.457 -4.917) 10.180 1.449 ( 4.343 2.508 -7.820) 9.290 1.759 ( 11.043 6.376 3.065) 13.114 2.053 ( 4.480 2.586 -4.615) 6.932 2.684 ( -1.979 -1.143 1.207) 2.585 2.974 ( 3.657 2.111 -1.420) 4.455 3.015 ( 0.638 0.368 -0.341) 0.811 3.290 ( -0.195 -0.113 -0.738) 0.772 3.948 ( 7.702 4.447 -4.176) 9.826 4.197 ( -13.329 -7.695 3.281) 15.737 ======================= Grid point 923 (225/231) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 4.509 2.603 9.010) 10.406 0.921 ( 0.681 0.393 9.554) 9.586 1.249 ( 9.547 5.512 0.963) 11.065 1.536 ( 5.405 3.121 -6.597) 9.081 1.962 ( 7.154 4.131 -4.762) 9.535 2.199 ( 7.792 4.499 -1.118) 9.066 2.654 ( -0.821 -0.474 1.159) 1.498 3.000 ( -0.639 -0.369 -2.283) 2.400 3.028 ( 0.624 0.360 -0.297) 0.780 3.252 ( -2.323 -1.341 0.187) 2.689 3.794 ( -13.943 -8.050 -2.756) 16.334 4.150 ( 2.505 1.447 4.152) 5.060 ======================= Grid point 934 (226/231) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.000 1.091 13.902) 13.945 0.857 ( 0.000 2.829 -0.899) 2.968 1.227 ( 0.000 -2.433 -6.300) 6.754 1.285 ( -0.000 0.684 0.951) 1.171 1.499 ( -0.000 8.862 8.502) 12.281 2.040 ( 0.000 -3.080 -8.569) 9.106 2.741 ( 0.000 -1.778 -0.403) 1.823 2.827 ( -0.000 6.038 2.377) 6.489 2.994 ( -0.000 0.570 0.468) 0.738 3.205 ( 0.000 11.239 -2.840) 11.592 3.716 ( 0.000 10.705 -0.296) 10.709 4.498 ( -0.000 -11.492 -0.661) 11.511 ======================= Grid point 935 (227/231) ======================= q-point: ( 0.54 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -1.950 0.998 6.862) 7.203 0.966 ( 6.947 4.642 -2.538) 8.732 1.101 ( -7.105 3.039 2.948) 8.271 1.357 ( 4.238 0.584 -5.551) 7.008 1.685 ( 7.303 8.938 5.482) 12.778 2.023 ( 1.362 3.378 -4.007) 5.415 2.721 ( -1.359 -1.090 0.269) 1.763 2.879 ( 1.667 0.650 0.265) 1.808 3.045 ( 2.299 3.242 0.429) 3.998 3.283 ( 0.918 1.574 -0.687) 1.947 3.887 ( 6.349 10.149 -0.906) 12.006 4.292 ( -8.755 -13.007 -0.609) 15.691 ======================= Grid point 936 (228/231) ======================= q-point: ( 0.62 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 3.166 1.907 4.383) 5.733 1.062 ( -3.204 10.355 3.775) 11.478 1.174 ( 6.757 5.987 6.891) 11.357 1.423 ( 6.363 0.041 -8.305) 10.463 1.883 ( 6.003 6.686 -2.880) 9.436 2.130 ( 5.710 5.815 0.004) 8.150 2.685 ( -2.029 0.167 0.895) 2.224 2.899 ( 2.730 -3.888 -1.269) 4.918 3.098 ( -0.426 4.224 -0.539) 4.279 3.270 ( -1.483 -1.737 -0.035) 2.285 3.952 ( -12.412 -3.622 -5.248) 13.955 4.088 ( 4.772 -4.442 6.074) 8.910 ======================= Grid point 948 (229/231) ======================= q-point: ( 0.54 0.54 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 1.949 -10.913) 11.085 0.914 ( -0.000 3.238 9.366) 9.910 1.137 ( 0.000 2.763 -15.956) 16.193 1.378 ( -0.000 5.036 8.191) 9.615 1.736 ( -0.000 10.286 7.971) 13.013 2.046 ( 0.000 6.117 -2.703) 6.688 2.694 ( 0.000 -2.218 -1.197) 2.520 2.953 ( -0.000 3.994 3.217) 5.129 3.011 ( -0.000 0.763 0.572) 0.954 3.287 ( 0.000 -0.040 -0.043) 0.058 3.919 ( -0.000 5.592 2.273) 6.036 4.233 ( 0.000 -11.696 -4.776) 12.633 ======================= Grid point 1105 (230/231) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.000 0.000 4.705) 4.705 0.817 ( -0.000 0.000 4.705) 4.705 1.289 ( 0.000 -0.000 -3.290) 3.290 1.289 ( 0.000 -0.000 -3.290) 3.290 1.390 ( -0.000 0.000 10.849) 10.849 2.088 ( 0.000 -0.000 -8.925) 8.925 2.758 ( -0.000 0.000 0.279) 0.279 2.758 ( -0.000 0.000 0.279) 0.279 2.989 ( -0.000 -0.000 -0.010) 0.010 2.989 ( 0.000 0.000 -0.010) 0.010 3.623 ( -0.000 0.000 1.116) 1.116 4.622 ( 0.000 -0.000 -0.075) 0.075 ======================= Grid point 1106 (231/231) ======================= q-point: ( 0.54 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 0.00e+00 2.32e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.475 -0.274 8.909) 8.926 0.880 ( 3.784 2.185 -7.809) 8.948 1.149 ( -7.173 -4.141 8.836) 12.112 1.320 ( 2.785 1.608 -6.409) 7.171 1.543 ( 8.784 5.072 0.826) 10.177 2.004 ( -2.202 -1.271 -1.600) 3.004 2.736 ( -1.811 -1.046 0.852) 2.259 2.845 ( 6.124 3.536 -1.642) 7.260 2.998 ( 0.616 0.356 -0.427) 0.830 3.192 ( 10.022 5.786 -0.082) 11.572 3.714 ( 8.649 4.994 0.159) 9.988 4.493 ( -10.563 -6.099 0.422) 12.205 =================== 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 69.676 69.676 98.037 0.000 -0.000 -0.000 3/26364 20.0 25.584 25.584 27.641 0.000 -0.000 -0.000 3/26364 30.0 14.517 14.517 14.777 0.000 -0.000 0.000 3/26364 40.0 9.989 9.989 9.864 0.000 -0.000 0.000 3/26364 50.0 7.656 7.656 7.390 0.000 -0.000 0.000 3/26364 60.0 6.246 6.246 5.922 0.000 -0.000 0.000 3/26364 70.0 5.296 5.296 4.953 0.000 -0.000 0.000 3/26364 80.0 4.609 4.609 4.263 0.000 -0.000 0.000 3/26364 90.0 4.085 4.085 3.747 0.000 -0.000 0.000 3/26364 100.0 3.671 3.671 3.345 0.000 -0.000 0.000 3/26364 110.0 3.336 3.336 3.023 0.000 -0.000 0.000 3/26364 120.0 3.057 3.057 2.759 0.000 -0.000 0.000 3/26364 130.0 2.822 2.822 2.538 0.000 -0.000 0.000 3/26364 140.0 2.621 2.621 2.350 0.000 -0.000 0.000 3/26364 150.0 2.447 2.447 2.189 0.000 -0.000 0.000 3/26364 160.0 2.295 2.295 2.048 0.000 -0.000 0.000 3/26364 170.0 2.161 2.161 1.925 0.000 -0.000 0.000 3/26364 180.0 2.041 2.041 1.816 0.000 -0.000 0.000 3/26364 190.0 1.935 1.935 1.719 0.000 -0.000 0.000 3/26364 200.0 1.839 1.839 1.631 0.000 -0.000 0.000 3/26364 210.0 1.752 1.752 1.553 0.000 -0.000 0.000 3/26364 220.0 1.673 1.673 1.481 0.000 -0.000 0.000 3/26364 230.0 1.600 1.600 1.416 0.000 -0.000 0.000 3/26364 240.0 1.534 1.534 1.357 0.000 -0.000 0.000 3/26364 250.0 1.473 1.473 1.302 0.000 -0.000 0.000 3/26364 260.0 1.417 1.417 1.251 0.000 -0.000 0.000 3/26364 270.0 1.365 1.365 1.205 0.000 -0.000 0.000 3/26364 280.0 1.316 1.316 1.161 0.000 -0.000 0.000 3/26364 290.0 1.271 1.271 1.121 0.000 -0.000 0.000 3/26364 300.0 1.229 1.229 1.083 0.000 -0.000 0.000 3/26364 310.0 1.190 1.190 1.048 0.000 -0.000 0.000 3/26364 320.0 1.153 1.153 1.015 0.000 -0.000 0.000 3/26364 330.0 1.118 1.118 0.984 0.000 -0.000 0.000 3/26364 340.0 1.085 1.085 0.955 0.000 -0.000 0.000 3/26364 350.0 1.054 1.054 0.928 0.000 -0.000 0.000 3/26364 360.0 1.025 1.025 0.902 0.000 -0.000 0.000 3/26364 370.0 0.998 0.998 0.878 0.000 -0.000 0.000 3/26364 380.0 0.971 0.971 0.854 0.000 -0.000 0.000 3/26364 390.0 0.947 0.947 0.833 0.000 -0.000 0.000 3/26364 400.0 0.923 0.923 0.812 0.000 -0.000 0.000 3/26364 410.0 0.901 0.901 0.792 0.000 -0.000 0.000 3/26364 420.0 0.879 0.879 0.773 0.000 -0.000 0.000 3/26364 430.0 0.859 0.859 0.755 0.000 -0.000 0.000 3/26364 440.0 0.840 0.840 0.738 0.000 -0.000 0.000 3/26364 450.0 0.821 0.821 0.721 0.000 -0.000 0.000 3/26364 460.0 0.803 0.803 0.706 0.000 -0.000 0.000 3/26364 470.0 0.786 0.786 0.691 0.000 -0.000 0.000 3/26364 480.0 0.770 0.770 0.676 0.000 -0.000 0.000 3/26364 490.0 0.754 0.754 0.662 0.000 -0.000 0.000 3/26364 500.0 0.739 0.739 0.649 0.000 -0.000 0.000 3/26364 510.0 0.725 0.725 0.636 0.000 -0.000 0.000 3/26364 520.0 0.711 0.711 0.624 0.000 -0.000 0.000 3/26364 530.0 0.698 0.698 0.612 0.000 -0.000 0.000 3/26364 540.0 0.685 0.685 0.601 0.000 -0.000 0.000 3/26364 550.0 0.672 0.672 0.590 0.000 -0.000 0.000 3/26364 560.0 0.660 0.660 0.579 0.000 -0.000 0.000 3/26364 570.0 0.649 0.649 0.569 0.000 -0.000 0.000 3/26364 580.0 0.638 0.638 0.559 0.000 -0.000 0.000 3/26364 590.0 0.627 0.627 0.550 0.000 -0.000 0.000 3/26364 600.0 0.616 0.616 0.541 0.000 -0.000 0.000 3/26364 610.0 0.606 0.606 0.532 0.000 -0.000 0.000 3/26364 620.0 0.597 0.597 0.523 0.000 -0.000 0.000 3/26364 630.0 0.587 0.587 0.515 0.000 -0.000 0.000 3/26364 640.0 0.578 0.578 0.507 0.000 -0.000 0.000 3/26364 650.0 0.569 0.569 0.499 0.000 -0.000 0.000 3/26364 660.0 0.561 0.561 0.492 0.000 -0.000 0.000 3/26364 670.0 0.552 0.552 0.484 0.000 -0.000 0.000 3/26364 680.0 0.544 0.544 0.477 0.000 -0.000 0.000 3/26364 690.0 0.536 0.536 0.470 0.000 -0.000 0.000 3/26364 700.0 0.529 0.529 0.464 0.000 -0.000 0.000 3/26364 710.0 0.521 0.521 0.457 0.000 -0.000 0.000 3/26364 720.0 0.514 0.514 0.451 0.000 -0.000 0.000 3/26364 730.0 0.507 0.507 0.444 0.000 -0.000 0.000 3/26364 740.0 0.500 0.500 0.438 0.000 -0.000 0.000 3/26364 750.0 0.493 0.493 0.433 0.000 -0.000 0.000 3/26364 760.0 0.487 0.487 0.427 0.000 -0.000 0.000 3/26364 770.0 0.481 0.481 0.421 0.000 -0.000 0.000 3/26364 780.0 0.475 0.475 0.416 0.000 -0.000 0.000 3/26364 790.0 0.469 0.469 0.411 0.000 -0.000 0.000 3/26364 800.0 0.463 0.463 0.406 0.000 -0.000 0.000 3/26364 810.0 0.457 0.457 0.401 0.000 -0.000 0.000 3/26364 820.0 0.451 0.451 0.396 0.000 -0.000 0.000 3/26364 830.0 0.446 0.446 0.391 0.000 -0.000 0.000 3/26364 840.0 0.441 0.441 0.386 0.000 -0.000 0.000 3/26364 850.0 0.436 0.436 0.382 0.000 -0.000 0.000 3/26364 860.0 0.431 0.431 0.377 0.000 -0.000 0.000 3/26364 870.0 0.426 0.426 0.373 0.000 -0.000 0.000 3/26364 880.0 0.421 0.421 0.369 0.000 -0.000 0.000 3/26364 890.0 0.416 0.416 0.365 0.000 -0.000 0.000 3/26364 900.0 0.411 0.411 0.361 0.000 -0.000 0.000 3/26364 910.0 0.407 0.407 0.357 0.000 -0.000 0.000 3/26364 920.0 0.403 0.403 0.353 0.000 -0.000 0.000 3/26364 930.0 0.398 0.398 0.349 0.000 -0.000 0.000 3/26364 940.0 0.394 0.394 0.345 0.000 -0.000 0.000 3/26364 950.0 0.390 0.390 0.342 0.000 -0.000 0.000 3/26364 960.0 0.386 0.386 0.338 0.000 -0.000 0.000 3/26364 970.0 0.382 0.382 0.334 0.000 -0.000 0.000 3/26364 980.0 0.378 0.378 0.331 0.000 -0.000 0.000 3/26364 990.0 0.374 0.374 0.328 0.000 -0.000 0.000 3/26364 1000.0 0.370 0.370 0.324 0.000 -0.000 0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:58:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|