----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:03]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.704601439254850 0.000000000000000 0.000000000000000 b -2.352300719627425 4.074304361075532 0.000000000000000 c 0.000000000000000 0.000000000000000 7.748246040000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.37150145985576 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62849854014424 24.305 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *4 Sb 0.33333333333333 0.66666666666667 0.25373090915072 121.760 5 Sb 0.66666666666667 0.33333333333333 0.74626909084928 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.704601439254850 0.000000000000000 0.000000000000000 b -2.352300719627425 4.074304361075532 0.000000000000000 c 0.000000000000000 0.000000000000000 7.748246040000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.37150145985576 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.62849854014424 24.305 > 2 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 *4 Sb 0.33333333333333 0.66666666666667 0.25373090915072 121.760 > 4 5 Sb 0.66666666666667 0.33333333333333 0.74626909084928 121.760 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.113804317764549 0.000000000000000 0.000000000000000 b -7.056902158882274 12.222913083226596 0.000000000000000 c 0.000000000000000 0.000000000000000 15.496492079999999 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.18575072992788 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18575072992788 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18575072992788 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18575072992788 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18575072992788 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18575072992788 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18575072992788 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18575072992788 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18575072992788 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68575072992788 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68575072992788 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68575072992788 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68575072992788 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68575072992788 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68575072992788 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68575072992788 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68575072992788 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68575072992788 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31424927007212 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.31424927007212 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.31424927007212 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.31424927007212 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.31424927007212 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.31424927007212 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.31424927007212 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.31424927007212 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.31424927007212 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.81424927007212 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.81424927007212 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.81424927007212 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.81424927007212 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.81424927007212 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.81424927007212 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.81424927007212 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.81424927007212 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.81424927007212 24.305 > 2 *37 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 38 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 3 39 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 3 40 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 3 41 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 3 42 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 3 43 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 3 44 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 3 45 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 3 46 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 3 47 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 3 48 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 3 49 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 3 50 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 3 51 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 3 52 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 3 53 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 3 54 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 3 *55 Sb 0.11111111111111 0.22222222222222 0.12686545457536 121.760 > 4 56 Sb 0.44444444444444 0.22222222222222 0.12686545457536 121.760 > 4 57 Sb 0.77777777777778 0.22222222222222 0.12686545457536 121.760 > 4 58 Sb 0.11111111111111 0.55555555555556 0.12686545457536 121.760 > 4 59 Sb 0.44444444444444 0.55555555555556 0.12686545457536 121.760 > 4 60 Sb 0.77777777777778 0.55555555555556 0.12686545457536 121.760 > 4 61 Sb 0.11111111111111 0.88888888888889 0.12686545457536 121.760 > 4 62 Sb 0.44444444444444 0.88888888888889 0.12686545457536 121.760 > 4 63 Sb 0.77777777777778 0.88888888888889 0.12686545457536 121.760 > 4 64 Sb 0.11111111111111 0.22222222222222 0.62686545457536 121.760 > 4 65 Sb 0.44444444444444 0.22222222222222 0.62686545457536 121.760 > 4 66 Sb 0.77777777777778 0.22222222222222 0.62686545457536 121.760 > 4 67 Sb 0.11111111111111 0.55555555555556 0.62686545457536 121.760 > 4 68 Sb 0.44444444444444 0.55555555555556 0.62686545457536 121.760 > 4 69 Sb 0.77777777777778 0.55555555555556 0.62686545457536 121.760 > 4 70 Sb 0.11111111111111 0.88888888888889 0.62686545457536 121.760 > 4 71 Sb 0.44444444444444 0.88888888888889 0.62686545457536 121.760 > 4 72 Sb 0.77777777777778 0.88888888888889 0.62686545457536 121.760 > 4 73 Sb 0.22222222222222 0.11111111111111 0.37313454542464 121.760 > 5 74 Sb 0.55555555555556 0.11111111111111 0.37313454542464 121.760 > 5 75 Sb 0.88888888888889 0.11111111111111 0.37313454542464 121.760 > 5 76 Sb 0.22222222222222 0.44444444444444 0.37313454542464 121.760 > 5 77 Sb 0.55555555555556 0.44444444444444 0.37313454542464 121.760 > 5 78 Sb 0.88888888888889 0.44444444444444 0.37313454542464 121.760 > 5 79 Sb 0.22222222222222 0.77777777777778 0.37313454542464 121.760 > 5 80 Sb 0.55555555555556 0.77777777777778 0.37313454542464 121.760 > 5 81 Sb 0.88888888888889 0.77777777777778 0.37313454542464 121.760 > 5 82 Sb 0.22222222222222 0.11111111111111 0.87313454542464 121.760 > 5 83 Sb 0.55555555555556 0.11111111111111 0.87313454542464 121.760 > 5 84 Sb 0.88888888888889 0.11111111111111 0.87313454542464 121.760 > 5 85 Sb 0.22222222222222 0.44444444444444 0.87313454542464 121.760 > 5 86 Sb 0.55555555555556 0.44444444444444 0.87313454542464 121.760 > 5 87 Sb 0.88888888888889 0.44444444444444 0.87313454542464 121.760 > 5 88 Sb 0.22222222222222 0.77777777777778 0.87313454542464 121.760 > 5 89 Sb 0.55555555555556 0.77777777777778 0.87313454542464 121.760 > 5 90 Sb 0.88888888888889 0.77777777777778 0.87313454542464 121.760 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4201071 0.0000000 0.0000000 0.0000000 12.4201071 0.0000000 0.0000000 0.0000000 11.0049517 -------------------------- Born effective charges -------------------------- 1 Mg 1.9560322 0.0000000 0.0000000 0.0000000 1.9560322 0.0000000 0.0000000 0.0000000 1.6866658 2 Mg 1.9560322 0.0000000 0.0000000 0.0000000 1.9560322 0.0000000 0.0000000 0.0000000 1.6866658 3 Sr 2.5853028 0.0000000 0.0000000 0.0000000 2.5853028 0.0000000 0.0000000 0.0000000 2.8761486 4 Sb -3.2486835 -0.0000000 0.0000000 0.0000000 -3.2486835 0.0000000 0.0000000 0.0000000 -3.1247401 5 Sb -3.2486835 -0.0000000 0.0000000 0.0000000 -3.2486835 0.0000000 0.0000000 0.0000000 -3.1247401 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 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: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.069 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.074 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 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: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:06]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.704601439254850 0.000000000000000 0.000000000000000 b -2.352300719627425 4.074304361075532 0.000000000000000 c 0.000000000000000 0.000000000000000 7.748246040000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.37150145985576 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62849854014424 24.305 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 Sb 0.33333333333333 0.66666666666667 0.25373090915072 121.760 5 Sb 0.66666666666667 0.33333333333333 0.74626909084928 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.113804317764549 0.000000000000000 0.000000000000000 b -7.056902158882274 12.222913083226596 0.000000000000000 c 0.000000000000000 0.000000000000000 15.496492079999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18575072992788 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18575072992788 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18575072992788 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18575072992788 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18575072992788 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18575072992788 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18575072992788 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18575072992788 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18575072992788 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68575072992788 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68575072992788 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68575072992788 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68575072992788 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68575072992788 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68575072992788 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68575072992788 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68575072992788 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68575072992788 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31424927007212 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31424927007212 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31424927007212 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31424927007212 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31424927007212 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31424927007212 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31424927007212 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31424927007212 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31424927007212 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81424927007212 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81424927007212 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81424927007212 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81424927007212 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81424927007212 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81424927007212 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81424927007212 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81424927007212 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81424927007212 24.305 > 19 37 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 37 38 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 37 39 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 37 40 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 37 41 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 37 42 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 37 43 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 37 44 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 37 45 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 37 46 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 37 47 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 37 48 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 37 49 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 37 50 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 37 51 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 37 52 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 37 53 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 37 54 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 37 55 Sb 0.11111111111111 0.22222222222222 0.12686545457536 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.12686545457536 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.12686545457536 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.12686545457536 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.12686545457536 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.12686545457536 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.12686545457536 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.12686545457536 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.12686545457536 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.62686545457536 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.62686545457536 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.62686545457536 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.62686545457536 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.62686545457536 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.62686545457536 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.62686545457536 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.62686545457536 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.62686545457536 121.760 > 55 73 Sb 0.22222222222222 0.11111111111111 0.37313454542464 121.760 > 73 74 Sb 0.55555555555556 0.11111111111111 0.37313454542464 121.760 > 73 75 Sb 0.88888888888889 0.11111111111111 0.37313454542464 121.760 > 73 76 Sb 0.22222222222222 0.44444444444444 0.37313454542464 121.760 > 73 77 Sb 0.55555555555556 0.44444444444444 0.37313454542464 121.760 > 73 78 Sb 0.88888888888889 0.44444444444444 0.37313454542464 121.760 > 73 79 Sb 0.22222222222222 0.77777777777778 0.37313454542464 121.760 > 73 80 Sb 0.55555555555556 0.77777777777778 0.37313454542464 121.760 > 73 81 Sb 0.88888888888889 0.77777777777778 0.37313454542464 121.760 > 73 82 Sb 0.22222222222222 0.11111111111111 0.87313454542464 121.760 > 73 83 Sb 0.55555555555556 0.11111111111111 0.87313454542464 121.760 > 73 84 Sb 0.88888888888889 0.11111111111111 0.87313454542464 121.760 > 73 85 Sb 0.22222222222222 0.44444444444444 0.87313454542464 121.760 > 73 86 Sb 0.55555555555556 0.44444444444444 0.87313454542464 121.760 > 73 87 Sb 0.88888888888889 0.44444444444444 0.87313454542464 121.760 > 73 88 Sb 0.22222222222222 0.77777777777778 0.87313454542464 121.760 > 73 89 Sb 0.55555555555556 0.77777777777778 0.87313454542464 121.760 > 73 90 Sb 0.88888888888889 0.77777777777778 0.87313454542464 121.760 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4201071 0.0000000 0.0000000 0.0000000 12.4201071 0.0000000 0.0000000 0.0000000 11.0049517 -------------------------- Born effective charges -------------------------- 1 Mg 1.9560322 0.0000000 0.0000000 0.0000000 1.9560322 0.0000000 0.0000000 0.0000000 1.6866658 2 Mg 1.9560322 0.0000000 0.0000000 0.0000000 1.9560322 0.0000000 0.0000000 0.0000000 1.6866658 3 Sr 2.5853028 0.0000000 0.0000000 0.0000000 2.5853028 0.0000000 0.0000000 0.0000000 2.8761486 4 Sb -3.2486835 -0.0000000 0.0000000 0.0000000 -3.2486835 0.0000000 0.0000000 0.0000000 -3.1247401 5 Sb -3.2486835 -0.0000000 0.0000000 0.0000000 -3.2486835 0.0000000 0.0000000 0.0000000 -3.1247401 ---------------------------------------------------------------------------- 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[ 37, 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] 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 23:23:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:09]------------------------- Compiled with OpenMP support (max 48 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.704601439254850 0.000000000000000 0.000000000000000 b -2.352300719627425 4.074304361075532 0.000000000000000 c 0.000000000000000 0.000000000000000 7.748246040000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.37150145985576 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62849854014424 24.305 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 Sb 0.33333333333333 0.66666666666667 0.25373090915072 121.760 5 Sb 0.66666666666667 0.33333333333333 0.74626909084928 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.113804317764549 0.000000000000000 0.000000000000000 b -7.056902158882274 12.222913083226596 0.000000000000000 c 0.000000000000000 0.000000000000000 15.496492079999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18575072992788 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18575072992788 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18575072992788 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18575072992788 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18575072992788 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18575072992788 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18575072992788 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18575072992788 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18575072992788 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68575072992788 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68575072992788 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68575072992788 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68575072992788 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68575072992788 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68575072992788 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68575072992788 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68575072992788 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68575072992788 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31424927007212 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31424927007212 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31424927007212 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31424927007212 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31424927007212 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31424927007212 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31424927007212 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31424927007212 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31424927007212 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81424927007212 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81424927007212 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81424927007212 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81424927007212 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81424927007212 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81424927007212 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81424927007212 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81424927007212 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81424927007212 24.305 > 19 37 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 37 38 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 37 39 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 37 40 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 37 41 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 37 42 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 37 43 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 37 44 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 37 45 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 37 46 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 37 47 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 37 48 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 37 49 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 37 50 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 37 51 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 37 52 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 37 53 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 37 54 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 37 55 Sb 0.11111111111111 0.22222222222222 0.12686545457536 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.12686545457536 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.12686545457536 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.12686545457536 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.12686545457536 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.12686545457536 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.12686545457536 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.12686545457536 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.12686545457536 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.62686545457536 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.62686545457536 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.62686545457536 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.62686545457536 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.62686545457536 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.62686545457536 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.62686545457536 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.62686545457536 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.62686545457536 121.760 > 55 73 Sb 0.22222222222222 0.11111111111111 0.37313454542464 121.760 > 73 74 Sb 0.55555555555556 0.11111111111111 0.37313454542464 121.760 > 73 75 Sb 0.88888888888889 0.11111111111111 0.37313454542464 121.760 > 73 76 Sb 0.22222222222222 0.44444444444444 0.37313454542464 121.760 > 73 77 Sb 0.55555555555556 0.44444444444444 0.37313454542464 121.760 > 73 78 Sb 0.88888888888889 0.44444444444444 0.37313454542464 121.760 > 73 79 Sb 0.22222222222222 0.77777777777778 0.37313454542464 121.760 > 73 80 Sb 0.55555555555556 0.77777777777778 0.37313454542464 121.760 > 73 81 Sb 0.88888888888889 0.77777777777778 0.37313454542464 121.760 > 73 82 Sb 0.22222222222222 0.11111111111111 0.87313454542464 121.760 > 73 83 Sb 0.55555555555556 0.11111111111111 0.87313454542464 121.760 > 73 84 Sb 0.88888888888889 0.11111111111111 0.87313454542464 121.760 > 73 85 Sb 0.22222222222222 0.44444444444444 0.87313454542464 121.760 > 73 86 Sb 0.55555555555556 0.44444444444444 0.87313454542464 121.760 > 73 87 Sb 0.88888888888889 0.44444444444444 0.87313454542464 121.760 > 73 88 Sb 0.22222222222222 0.77777777777778 0.87313454542464 121.760 > 73 89 Sb 0.55555555555556 0.77777777777778 0.87313454542464 121.760 > 73 90 Sb 0.88888888888889 0.77777777777778 0.87313454542464 121.760 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.4201071 0.0000000 0.0000000 0.0000000 12.4201071 0.0000000 0.0000000 0.0000000 11.0049517 -------------------------- Born effective charges -------------------------- 1 Mg 1.9560322 0.0000000 0.0000000 0.0000000 1.9560322 0.0000000 0.0000000 0.0000000 1.6866658 2 Mg 1.9560322 0.0000000 0.0000000 0.0000000 1.9560322 0.0000000 0.0000000 0.0000000 1.6866658 3 Sr 2.5853028 0.0000000 0.0000000 0.0000000 2.5853028 0.0000000 0.0000000 0.0000000 2.8761486 4 Sb -3.2486835 -0.0000000 0.0000000 0.0000000 -3.2486835 0.0000000 0.0000000 0.0000000 -3.1247401 5 Sb -3.2486835 -0.0000000 0.0000000 0.0000000 -3.2486835 0.0000000 0.0000000 0.0000000 -3.1247401 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 313, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 17.746 10.246 6.425) 21.475 0.527 ( 22.020 12.713 6.401) 26.219 0.840 ( 35.071 20.248 -7.010) 41.099 2.236 ( 0.941 0.544 -3.117) 3.301 2.293 ( 5.394 3.114 3.360) 7.077 3.108 ( -0.486 -0.281 0.734) 0.924 3.256 ( -6.298 -3.636 -1.938) 7.526 3.622 ( 5.861 3.384 -1.110) 6.858 3.687 ( -1.647 -0.951 0.229) 1.916 6.351 ( -4.936 -2.850 -0.002) 5.700 6.494 ( -0.832 -0.481 -0.693) 1.185 6.799 ( -11.208 -6.471 -1.210) 12.998 6.970 ( -0.892 -0.515 0.927) 1.386 7.279 ( 6.140 3.545 -8.019) 10.703 7.412 ( 3.858 2.228 9.567) 10.554 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 16.827 9.715 7.262) 20.743 1.033 ( 20.625 11.908 7.390) 24.935 1.644 ( 32.659 18.856 -7.258) 38.403 2.266 ( 1.527 0.882 -6.064) 6.315 2.445 ( 6.473 3.737 6.933) 10.195 3.098 ( -0.188 -0.109 1.766) 1.779 3.100 ( -6.540 -3.776 -5.531) 9.360 3.633 ( -2.553 -1.474 -3.009) 4.213 3.761 ( 5.429 3.135 2.170) 6.634 6.201 ( -7.404 -4.275 -0.044) 8.549 6.456 ( -2.621 -1.513 -0.900) 3.158 6.509 ( -12.711 -7.339 -0.869) 14.703 6.940 ( -1.589 -0.918 1.157) 2.170 7.392 ( 3.517 2.031 -8.643) 9.550 7.533 ( 5.734 3.311 10.234) 12.190 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 15.207 8.780 8.534) 19.524 1.494 ( 18.298 10.564 9.039) 22.981 2.297 ( 0.759 0.438 -8.796) 8.840 2.362 ( 27.025 15.603 -6.974) 31.976 2.546 ( 1.839 1.062 10.671) 10.880 2.966 ( -4.423 -2.554 -12.778) 13.761 3.108 ( 1.189 0.686 2.977) 3.278 3.585 ( -0.980 -0.566 -1.759) 2.092 3.868 ( 3.468 2.002 3.071) 5.047 6.005 ( -9.144 -5.279 -0.201) 10.561 6.234 ( -9.833 -5.677 0.272) 11.357 6.364 ( -5.130 -2.962 -0.528) 5.947 6.900 ( -1.715 -0.990 0.574) 2.061 7.452 ( 1.608 0.928 -5.380) 5.692 7.657 ( 4.508 2.603 6.235) 8.122 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 12.951 7.477 9.981) 17.979 1.890 ( 15.098 8.717 11.488) 20.878 2.288 ( -1.759 -1.015 -10.848) 11.036 2.479 ( -4.150 -2.396 8.826) 10.043 2.829 ( -1.108 -0.640 -12.520) 12.586 3.003 ( 17.781 10.266 -11.017) 23.301 3.155 ( 2.655 1.533 3.390) 4.571 3.598 ( 1.790 1.034 0.397) 2.105 3.922 ( 1.220 0.704 4.276) 4.502 5.790 ( -8.270 -4.775 -0.041) 9.550 6.055 ( -5.666 -3.271 0.697) 6.579 6.225 ( -6.208 -3.584 -0.099) 7.170 6.861 ( -1.509 -0.871 -0.102) 1.745 7.470 ( -0.059 -0.034 -3.220) 3.221 7.741 ( 2.635 1.521 3.462) 4.609 ======================= Grid point 5 (6/100) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 10.208 5.894 10.927) 16.073 2.188 ( 8.889 5.132 13.689) 17.110 2.210 ( -4.711 -2.720 -11.515) 12.736 2.402 ( -0.430 -0.248 3.409) 3.445 2.710 ( -6.694 -3.865 -14.937) 16.819 3.219 ( 2.313 1.336 2.225) 3.477 3.390 ( 12.381 7.148 -7.928) 16.347 3.636 ( 0.644 0.372 3.571) 3.647 3.937 ( 0.331 0.191 3.179) 3.202 5.642 ( -4.039 -2.332 0.107) 4.665 5.954 ( -2.933 -1.693 0.437) 3.415 6.095 ( -4.264 -2.462 0.040) 4.924 6.831 ( -0.983 -0.567 -0.272) 1.167 7.458 ( -0.681 -0.393 -1.527) 1.717 7.784 ( 1.098 0.634 1.528) 1.985 ======================= Grid point 6 (7/100) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 0.000 0.000 -0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 -0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 -0.000) 0.000 3.563 ( 0.000 0.000 -0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 -0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 -0.000) 0.000 7.448 ( 0.000 0.000 -0.000) 0.000 7.797 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/100) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 9.510 16.472 0.000) 19.020 0.954 ( 13.201 22.865 0.000) 26.402 1.418 ( 18.785 32.537 0.000) 37.570 2.267 ( 1.332 2.307 0.000) 2.664 2.395 ( 3.585 6.209 0.000) 7.170 3.100 ( -0.187 -0.323 0.000) 0.373 3.141 ( -3.929 -6.805 0.000) 7.858 3.650 ( -1.455 -2.520 0.000) 2.910 3.724 ( 3.290 5.699 0.000) 6.581 6.247 ( -3.893 -6.743 0.000) 7.787 6.452 ( -2.739 -4.744 0.000) 5.477 6.610 ( -5.602 -9.703 0.000) 11.204 6.952 ( -0.709 -1.228 0.000) 1.418 7.393 ( 3.337 5.780 0.000) 6.674 7.466 ( 1.971 3.413 0.000) 3.942 ======================= Grid point 15 (9/100) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 13.451 12.283 4.057) 18.662 1.409 ( 12.243 21.509 5.331) 25.317 2.083 ( 22.569 21.765 -4.527) 31.679 2.324 ( 1.266 5.416 -5.353) 7.719 2.508 ( 3.365 1.709 6.378) 7.411 3.002 ( -4.071 -5.248 -4.991) 8.308 3.106 ( 0.598 1.217 0.976) 1.671 3.595 ( -1.561 -2.067 -1.225) 2.865 3.832 ( 3.249 3.444 1.412) 4.941 6.089 ( -6.413 -6.233 -0.077) 8.943 6.264 ( -6.448 -12.163 -0.096) 13.767 6.468 ( -5.587 -1.219 -0.378) 5.731 6.921 ( -1.413 -0.924 0.446) 1.746 7.465 ( -0.643 4.263 -6.280) 7.617 7.567 ( 6.397 0.118 6.921) 9.425 ======================= Grid point 16 (10/100) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 12.970 9.791 6.577) 17.531 1.817 ( 10.181 19.036 9.005) 23.391 2.321 ( -1.075 1.771 -9.246) 9.476 2.505 ( -1.450 -2.366 8.651) 9.085 2.711 ( 18.077 13.482 -4.481) 22.992 2.923 ( 0.146 0.464 -12.495) 12.504 3.144 ( 1.256 2.621 2.316) 3.717 3.573 ( 1.018 -0.549 -0.295) 1.194 3.899 ( 1.766 0.735 2.977) 3.538 5.891 ( -8.673 -5.510 -0.171) 10.277 6.059 ( -3.428 -9.592 0.476) 10.198 6.342 ( -7.556 -0.752 -0.164) 7.595 6.887 ( -1.670 -0.256 0.096) 1.692 7.475 ( -0.965 0.917 -3.775) 4.003 7.666 ( 5.409 -1.555 4.146) 6.991 ======================= Grid point 17 (11/100) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 10.934 7.678 8.543) 15.858 2.146 ( 6.770 14.183 12.568) 20.123 2.274 ( -4.433 -0.776 -11.054) 11.935 2.428 ( -2.589 -1.399 5.818) 6.520 2.803 ( -4.805 0.032 -13.497) 14.326 3.199 ( 3.397 3.162 0.651) 4.687 3.228 ( 13.842 9.651 -5.802) 17.844 3.609 ( 2.450 -0.031 1.977) 3.149 3.913 ( 0.819 -1.889 3.621) 4.166 5.706 ( -6.322 -3.341 0.003) 7.151 5.937 ( -1.199 -6.834 0.467) 6.954 6.201 ( -7.321 -0.037 0.034) 7.322 6.858 ( -1.761 0.574 -0.217) 1.864 7.455 ( -0.743 -1.469 -2.011) 2.599 7.726 ( 3.957 -2.868 2.095) 5.318 ======================= Grid point 18 (12/100) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 7.544 4.934 8.545) 12.421 2.161 ( -5.816 -2.139 -9.508) 11.349 2.269 ( -0.419 1.016 5.734) 5.839 2.495 ( 3.975 10.458 8.690) 14.166 2.681 ( -9.472 1.579 -13.112) 16.252 3.257 ( 0.604 2.348 1.305) 2.753 3.503 ( 7.855 3.782 -7.176) 11.292 3.622 ( -0.656 -1.752 5.233) 5.557 3.906 ( 1.753 -3.398 1.466) 4.095 5.610 ( -2.100 -0.821 0.031) 2.255 5.873 ( 0.866 -4.789 0.175) 4.870 6.105 ( -4.136 2.032 0.038) 4.608 6.840 ( -1.392 1.398 -0.138) 1.978 7.430 ( 0.358 -2.157 -0.630) 2.275 7.751 ( 2.803 -3.708 0.630) 4.690 ======================= Grid point 27 (13/100) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 8.301 14.377 0.000) 16.601 1.844 ( 11.642 20.164 0.000) 23.284 2.338 ( 2.048 3.546 0.000) 4.095 2.501 ( -1.181 -2.045 0.000) 2.362 2.609 ( 11.149 19.310 0.000) 22.298 2.925 ( -0.302 -0.522 0.000) 0.603 3.149 ( 1.507 2.610 0.000) 3.014 3.560 ( -0.560 -0.969 0.000) 1.119 3.886 ( 0.847 1.466 0.000) 1.693 5.959 ( -3.804 -6.589 0.000) 7.609 6.020 ( -6.230 -10.791 0.000) 12.461 6.416 ( -2.349 -4.068 0.000) 4.698 6.902 ( -0.524 -0.908 0.000) 1.049 7.541 ( -0.181 -0.314 0.000) 0.363 7.550 ( 0.922 1.597 0.000) 1.844 ======================= Grid point 28 (14/100) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 9.030 11.046 3.119) 14.604 2.201 ( 6.087 15.794 6.228) 18.036 2.338 ( -2.934 -0.776 -6.684) 7.341 2.450 ( -0.917 -0.699 4.812) 4.948 2.841 ( 2.477 3.494 -5.329) 6.837 3.106 ( 10.408 13.270 -6.177) 17.960 3.200 ( 1.629 2.625 2.864) 4.212 3.565 ( 1.677 -0.246 0.748) 1.853 3.885 ( -0.409 -2.352 1.627) 2.889 5.791 ( -7.376 -4.178 -0.169) 8.479 5.874 ( -0.456 -8.045 0.331) 8.065 6.308 ( -5.350 -2.809 -0.016) 6.043 6.888 ( -0.686 0.362 -0.079) 0.779 7.483 ( -3.836 -0.199 -1.871) 4.272 7.604 ( 4.787 -4.110 1.966) 6.608 ======================= Grid point 29 (15/100) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 7.633 7.902 5.432) 12.256 2.237 ( -5.090 -2.464 -9.417) 10.984 2.290 ( -1.472 -1.159 7.170) 7.411 2.576 ( 3.021 15.877 7.689) 17.898 2.864 ( -5.525 5.853 -11.142) 13.745 3.259 ( 2.624 2.852 1.739) 4.248 3.397 ( 8.746 6.448 -5.735) 12.287 3.594 ( 1.735 -1.445 3.605) 4.253 3.833 ( 0.139 -6.097 1.806) 6.361 5.656 ( -4.301 -1.582 -0.080) 4.583 5.807 ( 0.630 -5.519 0.222) 5.560 6.194 ( -4.623 -0.867 0.019) 4.703 6.884 ( -1.159 1.870 -0.138) 2.204 7.417 ( -1.999 -1.963 -0.760) 2.903 7.634 ( 4.360 -5.748 0.813) 7.260 ======================= Grid point 30 (16/100) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -0.964 1.670 0.000) 1.929 2.140 ( -0.467 0.809 -0.000) 0.934 2.265 ( 0.484 -0.839 0.000) 0.969 2.755 ( -6.647 11.514 -0.000) 13.295 2.777 ( -5.264 9.118 0.000) 10.528 3.307 ( -1.212 2.099 -0.000) 2.424 3.539 ( 0.581 -1.006 0.000) 1.161 3.573 ( 1.120 -1.940 0.000) 2.240 3.798 ( 3.933 -6.812 -0.000) 7.866 5.609 ( -0.451 0.781 0.000) 0.902 5.784 ( 2.222 -3.848 -0.000) 4.443 6.146 ( -0.951 1.646 -0.000) 1.901 6.883 ( -1.508 2.612 -0.000) 3.016 7.387 ( 0.887 -1.536 0.000) 1.774 7.643 ( 3.746 -6.489 0.000) 7.493 ======================= Grid point 41 (17/100) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 5.797 10.040 0.000) 11.593 2.280 ( -1.822 -3.156 0.000) 3.645 2.288 ( -2.055 -3.559 0.000) 4.110 2.649 ( 8.632 14.951 0.000) 17.264 2.947 ( 3.454 5.982 0.000) 6.908 3.243 ( 1.274 2.207 0.000) 2.548 3.350 ( 5.547 9.607 0.000) 11.093 3.562 ( -0.044 -0.077 0.000) 0.088 3.799 ( -3.471 -6.013 0.000) 6.943 5.709 ( -2.474 -4.285 0.000) 4.948 5.751 ( -1.940 -3.361 0.000) 3.881 6.233 ( -2.315 -4.010 0.000) 4.630 6.905 ( 0.707 1.225 0.000) 1.415 7.456 ( -1.722 -2.982 0.000) 3.444 7.529 ( -1.296 -2.245 0.000) 2.593 ======================= Grid point 42 (18/100) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 4.173 6.556 2.237) 8.086 2.187 ( -4.437 -1.954 -4.947) 6.927 2.238 ( 0.269 -3.153 2.996) 4.357 2.902 ( 2.252 13.633 5.695) 14.945 3.018 ( -5.363 8.627 -6.939) 12.302 3.314 ( 3.475 2.753 0.995) 4.544 3.491 ( 3.311 2.841 -4.257) 6.096 3.553 ( -0.276 -2.310 4.636) 5.187 3.663 ( -0.463 -10.267 -0.244) 10.280 5.640 ( -2.213 0.116 -0.059) 2.217 5.715 ( 1.190 -3.533 0.067) 3.729 6.167 ( -1.375 -1.428 0.003) 1.982 6.930 ( -0.322 2.324 -0.033) 2.346 7.389 ( -2.411 -0.376 -0.117) 2.443 7.509 ( 3.134 -5.938 0.139) 6.716 ======================= Grid point 54 (19/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -0.000 -0.000 0.000) 0.000 2.176 ( -0.891 -1.543 0.000) 1.781 2.176 ( 0.891 1.543 0.000) 1.781 3.049 ( -0.000 -0.000 0.000) 0.000 3.141 ( -0.000 -0.000 0.000) 0.000 3.431 ( -4.898 -8.483 0.000) 9.796 3.431 ( 4.898 8.483 0.000) 9.796 3.526 ( -0.041 -0.071 0.000) 0.082 3.526 ( 0.041 0.071 0.000) 0.082 5.660 ( -0.911 -1.578 0.000) 1.822 5.660 ( 0.911 1.578 0.000) 1.822 6.150 ( -0.000 -0.000 0.000) 0.000 6.958 ( -0.000 -0.000 0.000) 0.000 7.414 ( -1.494 -2.588 0.000) 2.988 7.414 ( 1.494 2.588 0.000) 2.988 ======================= Grid point 157 (20/100) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 24.943) 24.943 0.551 ( 0.000 -0.000 24.943) 24.943 0.850 ( 0.000 -0.000 38.588) 38.588 2.136 ( 0.000 -0.000 -7.869) 7.869 2.136 ( 0.000 0.000 -7.869) 7.869 3.143 ( 0.000 0.000 2.259) 2.259 3.143 ( 0.000 0.000 2.259) 2.259 3.407 ( 0.000 -0.000 -10.854) 10.854 4.384 ( -0.000 0.000 -1.293) 1.293 6.444 ( 0.000 0.000 2.611) 2.611 6.506 ( 0.000 0.000 0.287) 0.287 6.506 ( 0.000 0.000 0.287) 0.287 6.980 ( 0.000 0.000 -0.082) 0.082 6.980 ( 0.000 0.000 -0.082) 0.082 7.665 ( -0.000 0.000 -0.311) 0.311 ======================= Grid point 158 (21/100) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 15.191 8.770 11.645) 21.054 0.772 ( 12.934 7.467 21.077) 25.832 1.194 ( 22.101 12.760 27.987) 37.875 2.092 ( -1.200 -0.693 -9.770) 9.868 2.263 ( 7.628 4.404 -6.340) 10.852 3.145 ( -2.559 -1.478 -2.074) 3.610 3.146 ( -0.074 -0.043 2.337) 2.339 3.446 ( 3.717 2.146 -9.577) 10.495 4.027 ( -14.707 -8.491 12.123) 20.865 6.339 ( -4.846 -2.798 -0.131) 5.597 6.483 ( -1.366 -0.789 -0.235) 1.595 6.775 ( -6.909 -3.989 -0.301) 7.983 6.976 ( 12.804 7.392 -9.161) 17.393 6.986 ( -0.316 -0.183 0.476) 0.600 7.647 ( 1.072 0.619 5.130) 5.277 ======================= Grid point 159 (22/100) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 21.247 12.267 0.548) 24.540 1.113 ( 15.279 8.822 16.921) 24.446 1.771 ( 25.668 14.819 16.742) 34.040 2.077 ( -0.192 -0.111 -10.996) 10.998 2.457 ( 7.748 4.473 -7.250) 11.515 3.015 ( -7.294 -4.211 -0.187) 8.424 3.146 ( 0.287 0.165 2.295) 2.319 3.527 ( 1.774 1.024 -6.043) 6.380 3.849 ( -1.389 -0.802 4.406) 4.688 6.196 ( -7.110 -4.105 0.022) 8.210 6.437 ( -2.672 -1.543 -0.672) 3.158 6.505 ( -12.386 -7.151 0.249) 14.304 6.963 ( -1.684 -0.972 0.772) 2.092 7.230 ( 7.429 4.289 -6.208) 10.588 7.716 ( 3.958 2.285 6.504) 7.949 ======================= Grid point 160 (23/100) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 14.960 8.637 14.749) 22.714 1.592 ( 20.180 11.651 -0.650) 23.311 2.072 ( -0.479 -0.276 -11.679) 11.692 2.364 ( 23.451 13.540 7.620) 28.131 2.572 ( 0.909 0.525 -14.322) 14.361 2.842 ( -6.364 -3.674 7.747) 10.678 3.165 ( 1.292 0.746 1.946) 2.452 3.542 ( 0.720 0.416 -2.202) 2.354 3.893 ( 3.519 2.032 -0.555) 4.102 6.007 ( -8.825 -5.095 0.494) 10.202 6.240 ( -9.471 -5.468 0.093) 10.937 6.352 ( -4.594 -2.652 -0.508) 5.329 6.912 ( -2.417 -1.395 0.472) 2.831 7.350 ( 3.199 1.847 -3.741) 5.257 7.808 ( 3.520 2.032 6.944) 8.046 ======================= Grid point 161 (24/100) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 12.712 7.339 13.265) 19.784 2.041 ( 17.627 10.177 0.268) 20.356 2.045 ( -1.786 -1.031 -11.258) 11.446 2.475 ( -7.075 -4.085 -16.830) 18.708 2.666 ( -3.601 -2.079 8.030) 9.043 2.926 ( 17.215 9.939 3.383) 20.164 3.203 ( 1.716 0.991 0.856) 2.158 3.590 ( 3.235 1.868 -1.038) 3.877 3.967 ( 2.250 1.299 0.029) 2.598 5.800 ( -7.954 -4.592 0.951) 9.234 6.063 ( -5.844 -3.374 -0.056) 6.748 6.228 ( -5.563 -3.212 0.339) 6.433 6.857 ( -2.137 -1.234 -0.301) 2.486 7.395 ( 0.859 0.496 -2.860) 3.027 7.875 ( 2.067 1.193 7.525) 7.895 ======================= Grid point 162 (25/100) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -3.649 -2.107 -8.687) 9.655 2.115 ( 9.564 5.522 10.830) 15.467 2.260 ( -6.977 -4.028 -17.445) 19.215 2.446 ( 12.161 7.021 8.840) 16.593 2.548 ( -4.137 -2.389 1.829) 5.116 3.232 ( 0.418 0.241 -1.062) 1.166 3.272 ( 10.695 6.175 -1.861) 12.489 3.676 ( 3.556 2.053 0.165) 4.110 3.986 ( -0.831 -0.480 1.183) 1.523 5.656 ( -4.078 -2.355 1.040) 4.823 5.955 ( -3.292 -1.901 -0.321) 3.815 6.110 ( -3.922 -2.264 1.234) 4.693 6.817 ( -1.094 -0.632 -0.902) 1.553 7.404 ( 0.106 0.061 -2.529) 2.532 7.906 ( 0.597 0.345 8.081) 8.110 ======================= Grid point 163 (26/100) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -6.752 -3.898 -9.249) 12.096 2.073 ( -8.008 -4.623 -15.157) 17.755 2.323 ( 7.463 4.309 12.250) 14.978 2.412 ( -4.682 -2.703 0.779) 5.462 2.773 ( 11.983 6.918 8.803) 16.399 3.213 ( -2.076 -1.199 -3.245) 4.034 3.434 ( 3.870 2.234 -5.828) 7.345 3.722 ( -0.802 -0.463 4.224) 4.324 3.933 ( -3.275 -1.891 -0.777) 3.860 5.607 ( -0.137 -0.079 0.898) 0.911 5.911 ( -0.281 -0.162 -0.495) 0.592 6.060 ( -0.059 -0.034 1.555) 1.557 6.808 ( 0.277 0.160 -0.958) 1.010 7.412 ( 0.722 0.417 -2.446) 2.585 7.904 ( -0.720 -0.416 8.309) 8.351 ======================= Grid point 165 (27/100) ======================= q-point: (-0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -8.527 -4.923 -6.761) 11.944 1.876 ( -9.083 -5.244 -14.450) 17.855 2.321 ( -2.753 -1.590 -2.986) 4.362 2.457 ( 3.704 2.139 10.817) 11.632 3.008 ( 7.373 4.257 12.119) 14.810 3.142 ( -3.499 -2.020 -4.625) 6.141 3.487 ( -0.154 -0.089 -5.356) 5.359 3.607 ( -7.658 -4.421 6.910) 11.222 3.850 ( -3.573 -2.063 -5.058) 6.527 5.651 ( 4.059 2.343 0.885) 4.770 5.942 ( 2.782 1.606 -0.485) 3.249 6.108 ( 3.947 2.279 1.166) 4.704 6.827 ( 1.253 0.724 -0.606) 1.569 7.438 ( 1.376 0.795 -2.641) 3.083 7.870 ( -2.233 -1.289 8.077) 8.478 ======================= Grid point 166 (28/100) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -10.321 -5.959 -2.983) 12.285 1.629 ( -11.988 -6.921 -11.246) 17.835 2.285 ( -0.478 -0.276 -8.631) 8.649 2.489 ( -1.002 -0.579 7.082) 7.176 3.047 ( -8.492 -4.903 9.183) 13.434 3.073 ( -1.886 -1.089 -3.609) 4.216 3.300 ( -8.303 -4.794 13.970) 16.944 3.564 ( 1.220 0.704 -2.937) 3.257 3.781 ( -1.812 -1.046 -8.816) 9.061 5.800 ( 8.244 4.760 0.800) 9.553 6.042 ( 5.863 3.385 -0.283) 6.776 6.231 ( 6.010 3.470 0.435) 6.953 6.860 ( 1.432 0.827 -0.197) 1.666 7.465 ( 0.653 0.377 -3.318) 3.403 7.795 ( -4.179 -2.413 7.632) 9.029 ======================= Grid point 167 (29/100) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -11.941 -6.894 1.845) 13.912 1.311 ( -14.718 -8.497 -5.516) 17.868 2.276 ( -1.038 -0.599 -12.914) 12.969 2.421 ( -4.238 -2.447 1.923) 5.258 2.598 ( -24.954 -14.407 12.137) 31.267 3.060 ( 0.627 0.362 -0.806) 1.083 3.211 ( -2.091 -1.207 9.640) 9.938 3.594 ( 0.611 0.353 -1.898) 2.025 3.767 ( 0.718 0.414 -5.518) 5.580 6.009 ( 8.622 4.978 0.184) 9.957 6.236 ( 10.892 6.289 0.406) 12.584 6.370 ( 5.340 3.083 0.002) 6.166 6.892 ( 1.257 0.726 -0.083) 1.454 7.452 ( -2.326 -1.343 -5.593) 6.204 7.677 ( -5.348 -3.088 8.109) 10.193 ======================= Grid point 168 (30/100) ======================= q-point: (-0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -12.102 -6.987 8.313) 16.260 0.951 ( -15.217 -8.786 3.545) 17.925 1.950 ( -28.632 -16.531 17.840) 37.568 2.223 ( -3.670 -2.119 -12.769) 13.454 2.312 ( -4.634 -2.675 -2.157) 5.769 3.089 ( 1.532 0.885 1.090) 2.078 3.190 ( 0.431 0.249 2.641) 2.687 3.555 ( -3.945 -2.278 -8.011) 9.216 3.833 ( 5.107 2.948 5.282) 7.917 6.193 ( 6.998 4.040 -0.435) 8.092 6.469 ( 2.877 1.661 0.189) 3.328 6.536 ( 13.472 7.778 1.123) 15.597 6.922 ( 1.310 0.756 -0.345) 1.552 7.313 ( -10.039 -5.796 -9.121) 14.750 7.586 ( -1.690 -0.976 8.789) 9.003 ======================= Grid point 169 (31/100) ======================= q-point: (-0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -7.767 -4.484 17.990) 20.102 0.645 ( -8.796 -5.078 18.921) 21.475 1.278 ( -27.042 -15.613 26.331) 40.846 2.140 ( -2.516 -1.453 -10.400) 10.799 2.212 ( -3.786 -2.186 -5.295) 6.867 3.123 ( 1.228 0.709 1.941) 2.404 3.197 ( -1.231 -0.711 -1.409) 2.001 3.445 ( -3.925 -2.266 -10.103) 11.073 4.042 ( 14.078 8.128 11.972) 20.189 6.335 ( 4.909 2.834 -0.500) 5.690 6.508 ( 0.599 0.346 0.470) 0.837 6.800 ( 4.161 2.402 -1.057) 4.920 6.953 ( 1.313 0.758 -0.464) 1.586 6.997 ( -13.411 -7.743 -9.110) 17.966 7.600 ( 2.861 1.652 6.535) 7.322 ======================= Grid point 171 (32/100) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 14.310 7.953 16.392) 23.167 0.914 ( 16.594 16.206 2.042) 23.284 1.694 ( 9.780 30.126 19.903) 37.408 2.129 ( -2.990 3.968 -10.530) 11.643 2.358 ( 7.968 4.524 -5.661) 10.770 3.073 ( -3.964 -3.590 -0.146) 5.350 3.175 ( -1.852 0.934 1.924) 2.829 3.520 ( 1.700 4.219 -8.199) 9.376 3.867 ( -3.375 -5.592 7.203) 9.723 6.238 ( -3.562 -6.513 -0.349) 7.432 6.457 ( -3.629 -3.593 0.307) 5.116 6.613 ( -7.402 -9.739 0.125) 12.233 6.949 ( 0.738 -2.052 -0.410) 2.218 7.220 ( 3.978 12.472 -7.602) 15.138 7.629 ( 4.981 -1.195 7.217) 8.850 ======================= Grid point 172 (33/100) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 16.383 7.234 12.739) 21.977 1.413 ( 19.194 16.090 -2.287) 25.150 2.101 ( -0.002 5.598 -7.612) 9.449 2.220 ( 12.251 22.227 8.733) 26.841 2.529 ( 6.024 3.003 -7.833) 10.328 2.921 ( -7.435 -4.668 2.151) 9.038 3.177 ( -0.271 2.647 3.420) 4.333 3.549 ( -0.801 0.818 -3.172) 3.372 3.844 ( 2.980 0.119 -0.203) 2.989 6.087 ( -6.162 -6.166 0.119) 8.718 6.268 ( -6.574 -11.796 0.344) 13.508 6.454 ( -5.680 -0.991 -0.878) 5.833 6.926 ( -0.867 -1.952 -0.066) 2.137 7.359 ( 0.797 7.042 -3.723) 8.005 7.718 ( 6.072 -1.571 6.852) 9.289 ======================= Grid point 173 (34/100) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 15.892 5.954 11.624) 20.570 1.889 ( 15.709 14.456 -3.049) 21.565 2.102 ( -2.499 3.828 -9.983) 10.980 2.552 ( -0.305 1.253 -13.132) 13.195 2.684 ( 1.030 7.027 3.454) 7.897 2.790 ( 6.111 4.797 9.183) 12.028 3.211 ( 0.247 3.583 2.513) 4.384 3.558 ( 1.673 0.858 -1.136) 2.197 3.916 ( 3.951 -0.015 -1.218) 4.134 5.895 ( -8.230 -5.504 0.592) 9.918 6.065 ( -3.352 -9.680 0.093) 10.244 6.336 ( -6.972 -0.591 -0.413) 7.009 6.885 ( -1.860 -1.003 -0.313) 2.136 7.407 ( -0.789 3.102 -2.141) 3.851 7.798 ( 5.254 -2.748 7.056) 9.216 ======================= Grid point 174 (35/100) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 10.856 3.938 9.089) 14.696 2.034 ( -0.780 0.328 -9.499) 9.536 2.321 ( 8.970 15.072 -2.192) 17.676 2.439 ( -8.162 0.891 -8.485) 11.807 2.599 ( -3.723 -3.187 4.167) 6.433 3.130 ( 11.871 8.358 0.832) 14.542 3.254 ( 0.279 4.248 0.703) 4.315 3.624 ( 4.073 1.206 -0.486) 4.275 3.961 ( 1.927 -2.030 0.741) 2.896 5.715 ( -6.044 -3.566 0.849) 7.068 5.941 ( -1.334 -7.022 -0.035) 7.147 6.206 ( -6.730 -0.134 0.395) 6.743 6.846 ( -1.960 0.317 -0.807) 2.143 7.407 ( -0.887 0.409 -1.681) 1.944 7.846 ( 3.937 -3.807 7.571) 9.344 ======================= Grid point 175 (36/100) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -6.249 -0.816 -8.649) 10.701 2.193 ( 5.296 2.195 2.825) 6.391 2.240 ( -5.798 2.160 -4.614) 7.718 2.481 ( -5.339 -0.941 0.723) 5.469 2.686 ( 9.189 12.772 5.459) 16.655 3.242 ( -1.120 0.585 -2.648) 2.934 3.373 ( 5.471 3.276 -3.393) 7.224 3.704 ( 2.829 0.598 1.949) 3.487 3.938 ( -0.808 -4.028 1.382) 4.334 5.620 ( -2.035 -1.111 0.791) 2.450 5.873 ( 0.609 -4.890 -0.159) 4.930 6.116 ( -3.823 1.690 0.921) 4.280 6.826 ( -1.273 1.490 -1.009) 2.204 7.398 ( 0.274 -0.621 -1.581) 1.721 7.861 ( 2.619 -4.513 7.969) 9.525 ======================= Grid point 176 (37/100) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -8.980 -0.591 -6.630) 11.178 2.046 ( -11.046 1.779 -13.590) 17.603 2.373 ( -5.080 -0.861 -1.984) 5.522 2.397 ( 6.669 3.257 11.287) 13.508 2.934 ( 5.881 7.389 8.586) 12.763 3.196 ( -3.227 -0.324 -3.772) 4.975 3.459 ( 2.983 0.301 -7.125) 7.730 3.681 ( -4.823 -3.523 6.986) 9.191 3.870 ( -1.753 -3.735 -2.100) 4.630 5.618 ( 1.810 1.280 0.728) 2.334 5.867 ( 3.427 -3.169 -0.264) 4.675 6.115 ( 0.359 4.158 0.917) 4.273 6.832 ( -0.220 2.021 -0.813) 2.190 7.412 ( 1.759 -0.164 -1.676) 2.435 7.846 ( 1.191 -5.022 7.975) 9.500 ======================= Grid point 177 (38/100) ======================= q-point: (-0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -11.524 -0.233 -2.870) 11.878 1.851 ( -14.258 2.885 -13.555) 19.883 2.296 ( -2.204 -1.069 -5.660) 6.167 2.505 ( 1.542 2.769 9.596) 10.106 2.994 ( 0.586 -5.411 1.147) 5.562 3.167 ( -2.990 2.470 3.754) 5.398 3.435 ( -10.014 -4.320 8.156) 13.619 3.538 ( 0.472 -1.842 -2.930) 3.493 3.808 ( -2.016 -1.292 -6.086) 6.540 5.714 ( 6.136 3.720 0.739) 7.214 5.927 ( 6.357 -2.259 -0.293) 6.753 6.206 ( 3.598 5.886 0.436) 6.913 6.855 ( 0.564 1.703 -0.472) 1.855 7.450 ( 1.855 0.908 -2.027) 2.894 7.798 ( -0.689 -5.463 7.641) 9.418 ======================= Grid point 178 (39/100) ======================= q-point: (-0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -13.923 0.467 2.135) 14.094 1.590 ( -18.677 3.248 -10.114) 21.487 2.265 ( -0.271 -2.063 -10.498) 10.702 2.500 ( -4.206 1.616 3.773) 5.877 2.877 ( -15.987 -8.717 8.712) 20.186 2.996 ( -1.565 -6.922 -1.122) 7.185 3.271 ( -4.526 0.060 11.034) 11.926 3.565 ( 2.076 -0.507 -1.229) 2.465 3.784 ( -1.050 1.552 -7.722) 7.946 5.898 ( 8.917 4.489 0.460) 9.994 6.052 ( 10.451 -1.465 -0.014) 10.553 6.342 ( 4.529 5.735 -0.199) 7.310 6.883 ( 0.930 1.060 -0.282) 1.438 7.480 ( -0.443 1.444 -3.278) 3.609 7.711 ( -2.792 -5.030 7.708) 9.618 ======================= Grid point 179 (40/100) ======================= q-point: (-0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -15.398 3.117 8.615) 17.918 1.264 ( -21.879 3.807 -4.974) 22.758 2.205 ( -3.790 -5.909 -8.957) 11.380 2.329 ( -23.846 -9.137 9.832) 27.364 2.448 ( -8.924 2.993 -1.185) 9.487 3.007 ( 5.368 -4.122 0.225) 6.772 3.205 ( -2.415 -0.621 5.847) 6.357 3.578 ( -0.188 -1.474 -3.615) 3.908 3.796 ( 0.680 2.067 -1.321) 2.546 6.086 ( 8.228 2.221 -0.124) 8.524 6.274 ( 14.571 -0.513 0.684) 14.596 6.467 ( 4.287 3.444 -0.536) 5.525 6.911 ( 1.228 0.990 -0.382) 1.623 7.426 ( -6.459 -2.147 -5.856) 8.979 7.630 ( -2.541 0.544 8.484) 8.873 ======================= Grid point 184 (41/100) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 12.972 9.341 8.024) 17.886 1.729 ( 18.252 14.115 -7.983) 24.416 2.196 ( -2.813 4.116 -10.064) 11.231 2.534 ( 3.956 4.432 -1.899) 6.237 2.751 ( 7.906 19.432 9.328) 22.959 2.839 ( -9.372 -1.239 -0.665) 9.477 3.251 ( 0.376 4.441 5.962) 7.444 3.553 ( -0.753 -0.499 -0.848) 1.239 3.840 ( 3.776 -0.727 -3.965) 5.523 5.958 ( -4.028 -6.379 0.089) 7.545 6.024 ( -5.841 -11.161 0.293) 12.600 6.407 ( -2.519 -3.851 -0.821) 4.675 6.894 ( -0.541 -1.103 -0.603) 1.368 7.480 ( -1.522 3.990 -2.132) 4.773 7.675 ( 3.394 -1.849 7.502) 8.439 ======================= Grid point 185 (42/100) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 13.124 6.961 7.830) 16.793 2.056 ( 2.427 2.697 -11.939) 12.478 2.297 ( 10.024 13.529 -3.234) 17.146 2.604 ( -0.605 -2.990 6.628) 7.296 2.633 ( -9.797 3.695 -10.818) 15.055 3.069 ( 6.582 13.065 4.374) 15.270 3.307 ( 0.001 6.193 4.011) 7.378 3.564 ( 2.751 -0.600 -0.640) 2.888 3.888 ( 3.123 -2.626 -1.187) 4.249 5.792 ( -7.020 -4.394 0.329) 8.288 5.878 ( -0.540 -8.218 0.065) 8.236 6.303 ( -4.966 -2.780 -0.450) 5.710 6.876 ( -0.850 0.205 -0.886) 1.245 7.461 ( -3.582 1.852 -0.015) 4.032 7.711 ( 4.677 -5.200 6.942) 9.854 ======================= Grid point 186 (43/100) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 1.667 3.256 0.850) 3.755 2.061 ( 5.401 2.438 -2.050) 6.270 2.413 ( -8.895 -3.480 1.655) 9.694 2.610 ( -6.499 7.400 -8.531) 13.029 2.664 ( 10.951 14.453 -0.662) 18.145 3.232 ( 3.072 2.434 -0.823) 4.004 3.368 ( -0.422 4.948 -0.247) 4.972 3.636 ( 5.130 0.154 1.213) 5.273 3.888 ( 1.031 -4.819 2.578) 5.561 5.659 ( -4.074 -1.939 0.364) 4.527 5.807 ( 0.524 -5.758 -0.116) 5.783 6.196 ( -4.231 -1.047 0.109) 4.360 6.870 ( -1.143 1.920 -1.040) 2.464 7.411 ( -2.593 0.102 0.576) 2.659 7.733 ( 4.615 -6.827 7.085) 10.867 ======================= Grid point 187 (44/100) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -7.469 2.183 -5.145) 9.329 2.225 ( -4.334 0.211 -2.308) 4.915 2.283 ( 6.407 1.490 7.288) 9.818 2.531 ( -9.875 6.475 -8.152) 14.349 2.954 ( 4.689 12.572 4.473) 14.144 3.237 ( -2.098 -1.672 -5.808) 6.398 3.403 ( 2.495 -0.354 -5.120) 5.706 3.697 ( 0.427 -1.151 5.213) 5.356 3.837 ( -0.057 -5.187 2.847) 5.917 5.613 ( -0.225 0.519 0.326) 0.653 5.780 ( 2.108 -4.063 -0.267) 4.586 6.150 ( -0.787 1.339 0.355) 1.594 6.872 ( -1.330 2.727 -0.924) 3.171 7.389 ( 0.243 0.197 0.539) 0.623 7.735 ( 3.795 -7.394 7.247) 11.027 ======================= Grid point 189 (45/100) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -10.317 3.015 -1.673) 10.878 2.106 ( -7.928 2.268 -9.456) 12.547 2.397 ( -8.921 3.982 -5.799) 11.361 2.457 ( 5.888 2.501 9.049) 11.082 2.992 ( -5.579 -3.148 -2.267) 6.795 3.221 ( -0.240 2.600 2.627) 3.703 3.458 ( 3.835 0.128 -7.903) 8.786 3.587 ( -8.362 -5.112 9.145) 13.405 3.810 ( 0.457 -1.435 -0.998) 1.807 5.661 ( 3.689 2.768 0.377) 4.627 5.800 ( 4.396 -3.311 -0.288) 5.510 6.196 ( 3.022 3.181 0.138) 4.390 6.876 ( -0.890 1.840 -0.744) 2.176 7.425 ( 2.318 2.042 0.263) 3.100 7.715 ( 2.385 -7.206 7.180) 10.448 ======================= Grid point 190 (46/100) ======================= q-point: (-0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -12.950 4.105 2.862) 13.883 1.967 ( -14.187 6.925 -12.116) 19.901 2.278 ( -5.209 -0.373 -7.170) 8.870 2.565 ( 1.355 2.722 8.402) 8.936 2.839 ( -1.243 -9.281 -5.626) 10.924 3.141 ( -11.253 -4.454 4.464) 12.899 3.367 ( -8.180 -2.588 10.213) 13.339 3.525 ( 2.297 0.753 -2.888) 3.766 3.818 ( -0.088 2.311 -4.461) 5.025 5.797 ( 7.365 4.158 0.354) 8.465 5.868 ( 7.223 -3.360 -0.118) 7.967 6.304 ( 4.991 2.866 -0.401) 5.769 6.880 ( 0.114 0.491 -0.673) 0.841 7.491 ( 1.524 2.410 -0.755) 2.950 7.676 ( 0.659 -4.699 7.453) 8.835 ======================= Grid point 198 (47/100) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 10.572 6.424 3.845) 12.955 2.099 ( -1.417 2.552 -8.332) 8.829 2.468 ( -3.581 -6.183 8.135) 10.827 2.551 ( 13.989 9.075 -6.995) 18.083 2.836 ( -5.084 12.688 -9.822) 16.832 3.236 ( 0.821 3.731 3.124) 4.935 3.445 ( -2.864 2.186 -2.210) 4.226 3.544 ( 5.005 2.209 4.582) 7.136 3.823 ( 0.924 -3.288 1.489) 3.726 5.709 ( -2.970 -4.156 0.023) 5.108 5.748 ( -1.499 -3.845 -0.129) 4.129 6.230 ( -2.242 -3.871 -0.300) 4.484 6.893 ( 0.513 1.337 -0.914) 1.699 7.470 ( -1.634 -1.373 1.468) 2.591 7.615 ( -0.887 -3.320 6.821) 7.638 ======================= Grid point 199 (48/100) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -4.058 4.419 -1.436) 6.169 2.122 ( 8.878 3.037 2.416) 9.689 2.311 ( -5.118 -5.978 3.698) 8.695 2.786 ( -4.800 9.112 -10.158) 14.466 2.964 ( 8.037 13.768 -5.160) 16.756 3.254 ( -2.180 -0.210 -1.800) 2.835 3.374 ( -1.156 -5.187 -6.666) 8.525 3.656 ( 3.512 2.279 6.838) 8.018 3.786 ( -0.241 -4.567 6.425) 7.887 5.638 ( -2.086 -0.105 -0.156) 2.095 5.710 ( 1.105 -3.749 -0.375) 3.926 6.167 ( -1.246 -1.463 -0.043) 1.922 6.918 ( -0.301 2.422 -0.956) 2.622 7.421 ( -2.768 1.129 2.848) 4.129 7.587 ( 3.344 -6.879 6.170) 9.827 ======================= Grid point 200 (49/100) ======================= q-point: (-0.58 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -8.122 5.083 -0.062) 9.581 2.177 ( -3.483 -4.328 -2.001) 5.905 2.314 ( 9.079 1.039 6.530) 11.232 2.712 ( -12.709 9.689 -9.866) 18.782 3.092 ( -9.214 -5.323 -5.846) 12.141 3.225 ( 4.326 5.430 -0.097) 6.943 3.366 ( 5.086 -2.418 -8.729) 10.387 3.662 ( -4.207 -1.995 8.834) 9.987 3.767 ( 2.615 -0.894 5.217) 5.904 5.640 ( 1.294 1.778 -0.109) 2.201 5.708 ( 2.469 -2.816 -0.443) 3.771 6.167 ( 1.890 0.349 -0.037) 1.922 6.919 ( -1.782 1.380 -0.883) 2.420 7.422 ( 0.637 2.901 2.728) 4.033 7.584 ( 3.941 -6.216 6.231) 9.643 ======================= Grid point 211 (50/100) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -0.000 0.000 5.326) 5.326 2.175 ( -1.822 -3.644 0.042) 4.074 2.175 ( 1.822 3.644 0.042) 4.074 2.913 ( -0.000 -0.000 -8.385) 8.385 3.199 ( -3.063 -6.126 -12.732) 14.458 3.199 ( 3.063 6.126 -12.732) 14.458 3.246 ( -0.000 0.000 5.529) 5.529 3.711 ( -1.222 -2.445 8.681) 9.101 3.711 ( 1.222 2.445 8.681) 9.101 5.654 ( -0.768 -1.535 -0.461) 1.777 5.654 ( 0.768 1.535 -0.461) 1.777 6.150 ( -0.000 -0.000 -0.034) 0.034 6.947 ( -0.000 -0.000 -0.948) 0.948 7.471 ( -1.828 -3.655 4.781) 6.289 7.471 ( 1.828 3.655 4.781) 6.289 ======================= Grid point 314 (51/100) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 0.000 21.623) 21.623 1.057 ( 0.000 -0.000 21.623) 21.623 1.633 ( 0.000 0.000 33.235) 33.235 1.905 ( 0.000 0.000 -13.130) 13.130 1.905 ( 0.000 0.000 -13.130) 13.130 3.072 ( 0.000 -0.000 -19.389) 19.389 3.192 ( 0.000 0.000 1.939) 1.939 3.192 ( 0.000 0.000 1.939) 1.939 4.358 ( 0.000 0.000 -0.873) 0.873 6.505 ( -0.000 0.000 2.520) 2.520 6.513 ( 0.000 0.000 0.291) 0.291 6.513 ( 0.000 0.000 0.291) 0.291 6.978 ( 0.000 -0.000 -0.086) 0.086 6.978 ( 0.000 -0.000 -0.086) 0.086 7.657 ( 0.000 0.000 -0.357) 0.357 ======================= Grid point 315 (52/100) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 2.428 1.402 19.615) 19.815 1.227 ( 9.604 5.545 19.807) 22.700 1.812 ( 13.041 7.529 27.391) 31.258 1.838 ( -1.769 -1.022 -13.125) 13.283 2.039 ( 6.780 3.914 -13.684) 15.765 3.057 ( -0.904 -0.522 -11.893) 11.939 3.191 ( -0.331 -0.191 1.562) 1.608 3.263 ( 5.306 3.063 -2.455) 6.600 4.167 ( -12.430 -7.177 2.694) 14.604 6.352 ( -5.635 -3.254 0.881) 6.566 6.485 ( -1.713 -0.989 0.411) 2.021 6.792 ( -1.482 -0.855 1.659) 2.383 6.854 ( 5.132 2.963 -3.471) 6.868 6.987 ( -0.116 -0.067 -0.406) 0.427 7.705 ( 3.823 2.207 1.213) 4.578 ======================= Grid point 316 (53/100) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 12.491 7.212 8.884) 16.940 1.492 ( 12.487 7.209 16.407) 21.843 1.816 ( -0.208 -0.120 -12.020) 12.022 2.138 ( 7.849 4.531 -5.184) 10.441 2.224 ( 13.775 7.953 7.719) 17.679 3.048 ( 0.268 0.155 0.031) 0.311 3.183 ( -0.241 -0.139 0.879) 0.922 3.396 ( 5.165 2.982 -4.438) 7.434 3.917 ( -7.260 -4.191 1.663) 8.546 6.206 ( -6.910 -3.990 0.593) 8.001 6.431 ( -2.936 -1.695 0.137) 3.392 6.513 ( -12.970 -7.488 0.444) 14.983 6.968 ( -1.544 -0.891 -0.295) 1.807 7.130 ( 9.577 5.529 -2.959) 11.448 7.815 ( 5.133 2.964 2.770) 6.543 ======================= Grid point 317 (54/100) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 15.849 9.151 -2.167) 18.429 1.787 ( 7.967 4.600 -1.033) 9.257 1.829 ( 5.163 2.981 3.944) 7.148 2.185 ( -0.790 -0.456 -17.854) 17.877 2.637 ( 17.883 10.325 14.343) 25.142 3.045 ( -1.531 -0.884 9.135) 9.304 3.183 ( 0.244 0.141 -0.336) 0.439 3.485 ( 2.658 1.535 -2.877) 4.207 3.849 ( 1.239 0.715 -3.459) 3.744 6.024 ( -8.440 -4.873 0.856) 9.783 6.238 ( -9.767 -5.639 -0.220) 11.280 6.346 ( -4.254 -2.456 -0.005) 4.912 6.917 ( -2.674 -1.544 -0.078) 3.088 7.290 ( 4.296 2.480 -1.824) 5.285 7.932 ( 4.532 2.617 4.057) 6.622 ======================= Grid point 318 (55/100) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -1.531 -0.884 -10.909) 11.051 1.858 ( 7.524 4.344 -14.897) 17.245 2.113 ( 12.378 7.147 13.558) 19.701 2.198 ( 5.300 3.060 -8.064) 10.123 2.891 ( -4.394 -2.537 12.778) 13.749 3.078 ( 12.049 6.956 9.036) 16.590 3.189 ( 0.055 0.032 -2.121) 2.122 3.550 ( 3.141 1.814 -2.791) 4.576 3.924 ( 3.755 2.168 -4.091) 5.961 5.825 ( -7.799 -4.503 1.061) 9.068 6.055 ( -5.960 -3.441 -0.485) 6.899 6.237 ( -4.692 -2.709 0.444) 5.436 6.851 ( -2.716 -1.568 -0.204) 3.142 7.351 ( 1.233 0.712 -1.260) 1.901 8.022 ( 2.999 1.731 5.301) 6.332 ======================= Grid point 319 (56/100) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -3.143 -1.815 -8.514) 9.255 1.865 ( -3.700 -2.136 -17.024) 17.552 2.380 ( 9.926 5.731 12.087) 16.657 2.461 ( 12.662 7.310 -4.477) 15.291 2.720 ( -6.749 -3.897 11.157) 13.610 3.175 ( -1.455 -0.840 -4.072) 4.405 3.325 ( 6.467 3.734 6.049) 9.610 3.646 ( 5.201 3.003 -2.869) 6.656 3.979 ( 0.222 0.128 -1.917) 1.934 5.680 ( -4.183 -2.415 1.013) 4.935 5.946 ( -3.325 -1.920 -0.419) 3.863 6.139 ( -3.227 -1.863 1.228) 3.924 6.798 ( -1.517 -0.876 -0.671) 1.876 7.364 ( 0.119 0.068 -1.151) 1.159 8.072 ( 1.270 0.733 6.296) 6.465 ======================= Grid point 320 (57/100) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -4.115 -2.376 -5.170) 7.022 1.755 ( -5.236 -3.023 -12.354) 13.754 2.472 ( -7.411 -4.278 3.959) 9.428 2.571 ( 5.956 3.438 10.108) 12.226 2.852 ( 13.428 7.753 -1.512) 15.579 3.117 ( -3.223 -1.861 -5.165) 6.366 3.393 ( 0.437 0.252 2.364) 2.417 3.756 ( 2.568 1.483 -1.223) 3.208 3.921 ( -4.951 -2.859 0.045) 5.718 5.629 ( -0.144 -0.083 0.997) 1.011 5.903 ( -0.183 -0.106 -0.244) 0.323 6.098 ( -0.078 -0.045 1.632) 1.635 6.784 ( 0.294 0.169 -1.045) 1.098 7.368 ( 0.396 0.229 -1.418) 1.490 8.082 ( -0.437 -0.252 6.935) 6.954 ======================= Grid point 322 (58/100) ======================= q-point: (-0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -4.730 -2.731 -0.741) 5.512 1.621 ( -6.078 -3.509 -7.669) 10.396 2.294 ( -7.349 -4.243 0.678) 8.513 2.640 ( -0.641 -0.370 4.701) 4.759 3.047 ( -1.903 -1.099 -2.819) 3.574 3.164 ( 12.491 7.212 -2.272) 14.601 3.378 ( -1.806 -1.043 1.274) 2.444 3.713 ( -6.392 -3.691 -7.175) 10.294 3.775 ( -6.775 -3.912 6.967) 10.475 5.675 ( 4.127 2.383 1.142) 4.900 5.937 ( 2.964 1.711 -0.019) 3.422 6.137 ( 3.256 1.880 1.266) 3.967 6.809 ( 1.673 0.966 -0.940) 2.148 7.382 ( 0.673 0.389 -2.096) 2.235 8.051 ( -2.265 -1.308 7.258) 7.715 ======================= Grid point 323 (59/100) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -5.712 -3.298 4.401) 7.929 1.470 ( -6.610 -3.816 -2.205) 7.945 2.133 ( -6.103 -3.524 -4.902) 8.584 2.542 ( -6.785 -3.917 -3.001) 8.390 3.044 ( 1.246 0.719 1.657) 2.194 3.228 ( -11.409 -6.587 6.729) 14.793 3.450 ( 10.322 5.960 -6.582) 13.616 3.558 ( -6.139 -3.544 -10.051) 12.299 3.584 ( -7.553 -4.361 10.362) 13.543 5.822 ( 7.931 4.579 1.067) 9.219 6.042 ( 6.088 3.515 0.143) 7.031 6.240 ( 5.158 2.978 0.345) 5.966 6.854 ( 1.994 1.151 -0.306) 2.322 7.388 ( -0.548 -0.316 -3.123) 3.187 7.974 ( -4.204 -2.427 7.425) 8.871 ======================= Grid point 324 (60/100) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -6.649 -3.839 9.819) 12.464 1.317 ( -6.133 -3.541 6.050) 9.314 2.009 ( -4.483 -2.589 -10.743) 11.926 2.360 ( -8.095 -4.673 -7.393) 11.917 2.841 ( -19.861 -11.466 9.187) 24.705 3.086 ( 2.049 1.183 2.799) 3.665 3.335 ( -9.301 -5.370 -1.303) 10.819 3.501 ( -2.823 -1.630 -3.810) 5.014 3.687 ( 9.196 5.309 -0.775) 10.646 6.019 ( 8.118 4.687 0.754) 9.404 6.242 ( 11.068 6.390 -0.056) 12.781 6.364 ( 4.959 2.863 -0.533) 5.751 6.897 ( 1.554 0.897 0.497) 1.862 7.337 ( -4.243 -2.450 -4.308) 6.525 7.859 ( -5.224 -3.016 7.390) 9.539 ======================= Grid point 325 (61/100) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -5.775 -3.334 15.257) 16.651 1.192 ( -4.181 -2.414 16.373) 17.070 1.917 ( -3.304 -1.907 -14.095) 14.603 2.176 ( -7.272 -4.198 -10.097) 13.132 2.338 ( -21.841 -12.610 16.163) 29.955 3.134 ( 1.932 1.115 2.583) 3.413 3.157 ( -5.441 -3.141 -7.781) 10.001 3.406 ( -5.219 -3.013 -3.071) 6.764 3.907 ( 9.962 5.752 1.693) 11.627 6.195 ( 6.852 3.956 0.633) 7.937 6.462 ( 3.161 1.825 -0.770) 3.730 6.544 ( 13.538 7.816 -0.424) 15.638 6.928 ( 1.150 0.664 0.869) 1.587 7.163 ( -10.758 -6.211 -4.731) 13.293 7.749 ( -3.723 -2.149 5.964) 7.351 ======================= Grid point 326 (62/100) ======================= q-point: (-0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -1.715 -0.990 19.911) 20.009 1.125 ( -1.854 -1.070 22.395) 22.497 1.842 ( -10.453 -6.035 11.125) 16.414 1.883 ( -7.355 -4.246 0.533) 8.509 2.021 ( -5.822 -3.361 -12.038) 13.788 3.079 ( -1.396 -0.806 -14.671) 14.760 3.173 ( 1.287 0.743 2.234) 2.683 3.272 ( -5.446 -3.144 -1.240) 6.409 4.172 ( 12.028 6.945 2.294) 14.077 6.343 ( 5.825 3.363 0.944) 6.792 6.510 ( 0.977 0.564 -0.286) 1.164 6.783 ( -4.281 -2.471 -0.024) 4.943 6.893 ( -1.092 -0.630 -2.828) 3.096 6.954 ( 1.082 0.625 0.527) 1.356 7.685 ( -1.913 -1.105 2.262) 3.161 ======================= Grid point 328 (63/100) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 5.993 6.980 13.605) 16.424 1.297 ( 13.213 2.651 19.053) 23.337 1.855 ( -2.179 3.028 -13.026) 13.549 2.115 ( 3.651 11.616 -0.702) 12.196 2.173 ( 7.260 16.268 6.573) 18.988 3.063 ( -2.320 0.640 -4.116) 4.767 3.194 ( 1.478 1.433 -0.219) 2.070 3.360 ( 2.713 5.507 -3.953) 7.302 3.970 ( -5.895 -10.058 2.515) 11.926 6.243 ( -3.324 -6.654 0.609) 7.463 6.461 ( -3.234 -2.892 0.044) 4.338 6.613 ( -8.206 -11.522 -0.098) 14.146 6.934 ( 0.957 -1.084 -0.856) 1.680 7.110 ( 6.295 12.446 -2.841) 14.234 7.747 ( 3.903 1.919 3.775) 5.759 ======================= Grid point 329 (64/100) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 13.437 8.747 2.191) 16.182 1.603 ( 16.495 4.641 15.562) 23.147 1.857 ( -1.934 4.297 -11.633) 12.551 2.210 ( -0.169 3.646 -16.432) 16.832 2.543 ( 10.498 20.168 14.329) 26.876 3.030 ( -0.606 -2.362 5.039) 5.598 3.230 ( -1.246 4.714 1.384) 5.069 3.459 ( 2.821 2.981 -4.416) 6.029 3.828 ( -0.819 -4.365 -1.362) 4.646 6.097 ( -5.707 -6.191 0.631) 8.444 6.276 ( -7.240 -11.925 0.371) 13.955 6.435 ( -5.192 -1.468 -0.777) 5.451 6.919 ( -0.324 -2.515 -0.516) 2.588 7.299 ( 2.217 8.868 -1.822) 9.321 7.844 ( 5.647 -0.032 4.313) 7.106 ======================= Grid point 330 (65/100) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 12.159 4.750 -8.491) 15.572 1.869 ( 1.816 4.132 -1.581) 4.782 1.965 ( 12.860 10.422 6.206) 17.678 2.207 ( -2.547 2.970 -15.243) 15.737 2.888 ( 4.617 7.780 11.544) 14.666 2.999 ( 3.522 1.788 9.251) 10.059 3.240 ( -2.726 4.521 0.592) 5.312 3.519 ( 2.098 1.503 -2.566) 3.639 3.854 ( 5.113 -0.352 -4.505) 6.823 5.913 ( -7.803 -5.658 0.881) 9.678 6.064 ( -3.642 -9.582 -0.162) 10.252 6.327 ( -5.949 -0.833 -0.378) 6.019 6.877 ( -1.757 -1.725 -0.338) 2.485 7.377 ( -0.974 5.037 -0.815) 5.195 7.936 ( 5.789 -2.093 4.994) 7.927 ======================= Grid point 331 (66/100) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -1.665 0.921 -10.727) 10.894 1.980 ( -3.054 7.245 -12.905) 15.112 2.208 ( 9.348 3.473 6.012) 11.645 2.361 ( 11.976 10.807 -1.309) 16.184 2.790 ( -6.407 -6.180 10.770) 13.973 3.186 ( 1.399 1.604 -0.177) 2.136 3.281 ( 3.436 8.376 5.373) 10.528 3.588 ( 4.305 2.078 -2.907) 5.595 3.941 ( 3.846 -0.341 -2.627) 4.670 5.736 ( -5.833 -3.948 0.906) 7.101 5.938 ( -1.485 -6.790 -0.203) 6.953 6.214 ( -5.524 -0.454 0.332) 5.553 6.830 ( -2.188 -0.156 -0.520) 2.254 7.386 ( -1.752 2.210 -0.480) 2.861 8.001 ( 4.771 -3.626 5.851) 8.375 ======================= Grid point 332 (67/100) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -4.607 2.170 -6.475) 8.237 1.908 ( -10.063 5.932 -13.382) 17.764 2.443 ( 11.216 2.171 8.867) 14.462 2.558 ( -5.165 -2.479 4.356) 7.197 2.729 ( 9.062 7.969 0.581) 12.082 3.155 ( -2.836 -1.563 -5.129) 6.065 3.383 ( 1.236 1.467 3.633) 4.108 3.712 ( 4.936 3.321 -0.858) 6.010 3.952 ( -1.387 -2.470 -0.370) 2.857 5.639 ( -1.917 -1.529 0.824) 2.587 5.870 ( 0.510 -4.636 -0.077) 4.664 6.138 ( -2.987 0.995 0.942) 3.286 6.804 ( -1.405 1.418 -0.877) 2.181 7.375 ( -0.882 1.000 -0.533) 1.436 8.030 ( 3.294 -4.691 6.542) 8.698 ======================= Grid point 333 (68/100) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -6.414 3.547 -2.019) 7.603 1.775 ( -11.108 5.094 -9.775) 15.649 2.381 ( -7.631 -4.462 2.452) 9.174 2.625 ( 5.147 2.311 9.048) 10.663 2.957 ( 4.966 -0.879 -6.143) 7.948 3.121 ( 3.334 4.398 -4.325) 7.011 3.387 ( -0.569 -0.893 2.118) 2.368 3.768 ( -1.622 -0.066 -1.707) 2.355 3.847 ( -5.992 -4.097 2.717) 7.750 5.637 ( 2.091 0.941 0.869) 2.452 5.866 ( 3.385 -2.963 0.091) 4.499 6.138 ( 0.557 3.124 0.963) 3.316 6.810 ( -0.045 2.190 -1.017) 2.415 7.382 ( 0.284 1.344 -0.917) 1.652 8.022 ( 1.566 -5.475 6.938) 8.976 ======================= Grid point 334 (69/100) ======================= q-point: (-0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -7.871 3.803 2.023) 8.972 1.622 ( -11.950 5.204 -5.241) 14.049 2.207 ( -6.856 -4.143 -2.150) 8.294 2.632 ( -5.871 -0.814 -0.147) 5.929 2.951 ( 4.750 -6.632 -0.136) 8.159 3.329 ( -2.015 0.893 8.353) 8.639 3.345 ( 6.545 3.649 -9.249) 11.904 3.645 ( -7.869 -3.110 -5.329) 9.999 3.691 ( -7.798 -3.158 6.123) 10.405 5.734 ( 6.301 3.302 0.946) 7.176 5.927 ( 6.392 -2.107 0.230) 6.734 6.215 ( 3.278 4.719 0.344) 5.755 6.841 ( 1.034 1.773 -0.746) 2.184 7.406 ( -0.064 2.355 -1.651) 2.876 7.973 ( -0.458 -5.939 7.134) 9.294 ======================= Grid point 335 (70/100) ======================= q-point: (-0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -10.472 1.699 -1.874) 10.773 1.478 ( -11.335 7.959 8.926) 16.477 2.060 ( -5.221 -3.684 -7.586) 9.919 2.458 ( -8.483 -4.961 -7.521) 12.375 2.995 ( 4.323 -3.573 4.041) 6.912 3.089 ( -15.956 -6.927 6.731) 18.652 3.457 ( -6.346 -4.714 2.608) 8.324 3.530 ( -2.300 -1.536 -3.821) 4.717 3.601 ( 4.215 7.043 -3.318) 8.854 5.912 ( 8.647 4.030 0.783) 9.573 6.056 ( 10.679 -1.295 0.236) 10.760 6.334 ( 4.196 4.691 -0.549) 6.317 6.877 ( 1.466 0.695 -0.257) 1.642 7.410 ( -3.054 2.591 -2.659) 4.807 7.888 ( -2.443 -5.172 7.234) 9.222 ======================= Grid point 336 (71/100) ======================= q-point: (-0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -11.544 2.149 5.235) 12.857 1.370 ( -10.404 8.788 14.948) 20.222 1.943 ( -3.639 -3.963 -12.036) 13.184 2.270 ( -7.064 -3.858 -11.166) 13.764 2.640 ( -22.984 -7.739 12.256) 27.173 3.053 ( 3.636 -2.716 2.723) 5.292 3.282 ( -7.542 -1.342 0.009) 7.661 3.462 ( -3.837 -1.523 -4.931) 6.431 3.780 ( 8.216 3.443 -0.317) 8.914 6.092 ( 7.992 2.165 0.618) 8.303 6.285 ( 14.902 -0.283 0.219) 14.906 6.447 ( 4.399 2.773 -1.148) 5.326 6.906 ( 1.468 0.155 -0.081) 1.478 7.325 ( -8.839 0.399 -3.352) 9.462 7.799 ( -3.285 -1.364 6.465) 7.379 ======================= Grid point 341 (72/100) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 11.609 7.278 -2.870) 13.999 1.701 ( 16.964 5.066 10.918) 20.800 1.984 ( 0.112 7.448 -8.510) 11.309 2.329 ( -3.360 8.510 -13.759) 16.523 2.945 ( -2.457 4.211 7.886) 9.271 2.970 ( 4.791 10.053 8.547) 14.038 3.350 ( -2.761 6.447 3.101) 7.668 3.511 ( 0.682 1.760 -3.358) 3.852 3.741 ( 5.103 -3.778 -4.299) 7.669 5.966 ( -3.772 -6.458 0.618) 7.504 6.030 ( -6.165 -11.196 0.169) 12.782 6.384 ( -2.405 -3.641 -1.037) 4.485 6.881 ( -0.745 -1.243 -0.542) 1.547 7.445 ( 1.354 4.709 -1.129) 5.028 7.833 ( 1.799 -0.452 6.105) 6.381 ======================= Grid point 342 (73/100) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 6.685 4.785 -9.641) 12.670 1.951 ( 7.680 4.153 7.453) 11.479 2.212 ( 14.268 11.209 -2.344) 18.295 2.324 ( -7.446 9.534 -13.772) 18.330 2.820 ( -4.596 -6.616 9.524) 12.475 3.190 ( 2.202 7.341 4.039) 8.664 3.362 ( -2.160 6.692 2.610) 7.501 3.541 ( 2.743 1.574 -1.576) 3.533 3.842 ( 6.609 -0.409 -2.946) 7.248 5.803 ( -6.705 -4.906 0.560) 8.327 5.879 ( -0.775 -8.052 0.067) 8.090 6.290 ( -4.186 -2.774 -0.593) 5.057 6.858 ( -0.962 -0.033 -0.609) 1.139 7.469 ( -3.051 3.524 0.469) 4.685 7.861 ( 4.408 -4.808 5.843) 8.757 ======================= Grid point 343 (74/100) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( -2.918 5.469 -7.099) 9.424 2.143 ( 1.454 7.647 -2.051) 8.050 2.294 ( -0.127 5.340 -2.021) 5.711 2.568 ( 8.733 6.613 -2.496) 11.235 2.681 ( -0.631 -1.619 6.270) 6.506 3.193 ( -3.449 -1.087 -4.384) 5.683 3.389 ( -0.083 0.936 2.867) 3.017 3.663 ( 5.117 5.656 1.320) 7.741 3.919 ( 2.563 -1.528 0.051) 2.984 5.669 ( -3.834 -2.547 0.488) 4.629 5.806 ( 0.439 -5.843 -0.008) 5.860 6.197 ( -3.400 -1.338 0.016) 3.654 6.848 ( -1.231 1.850 -0.748) 2.345 7.433 ( -3.675 2.413 1.081) 4.527 7.886 ( 5.240 -7.230 6.032) 10.776 ======================= Grid point 344 (75/100) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -5.870 6.483 -3.106) 9.281 2.082 ( -13.065 9.757 -7.694) 18.031 2.465 ( 1.855 -3.710 6.372) 7.603 2.486 ( 2.621 0.946 4.160) 5.007 2.918 ( 6.724 8.434 -6.146) 12.415 3.091 ( -1.568 -4.780 -6.977) 8.602 3.384 ( -0.166 -1.228 2.224) 2.546 3.777 ( 1.822 3.045 2.226) 4.189 3.892 ( -2.966 -3.107 1.920) 4.705 5.622 ( 0.076 -0.047 0.400) 0.410 5.777 ( 2.220 -4.232 0.034) 4.779 6.158 ( -0.405 0.710 0.301) 0.871 6.850 ( -1.292 2.809 -0.914) 3.224 7.410 ( -1.461 2.631 1.116) 3.210 7.894 ( 4.468 -8.181 6.308) 11.255 ======================= Grid point 346 (76/100) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -8.077 6.232 -1.247) 10.278 1.942 ( -13.142 9.068 -3.169) 16.278 2.305 ( -8.442 -1.772 -1.850) 8.822 2.666 ( 7.033 1.470 8.876) 11.419 2.833 ( -5.883 -9.747 -9.615) 14.902 3.241 ( 9.559 5.021 -7.873) 13.363 3.358 ( -1.095 -1.506 4.168) 4.565 3.755 ( -7.974 -4.215 2.440) 9.344 3.782 ( -3.517 1.377 1.853) 4.207 5.670 ( 4.059 2.248 0.430) 4.660 5.799 ( 4.575 -3.300 0.200) 5.645 6.198 ( 2.884 2.299 0.018) 3.688 6.857 ( -0.720 1.861 -0.912) 2.194 7.437 ( 0.255 4.170 0.698) 4.236 7.876 ( 2.944 -7.943 6.506) 10.681 ======================= Grid point 347 (77/100) ======================= q-point: (-0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -10.067 5.616 -2.684) 11.836 1.812 ( -12.608 10.202 3.328) 16.557 2.141 ( -8.325 -1.260 -4.915) 9.750 2.551 ( -9.337 -8.420 -9.955) 16.037 2.841 ( 8.459 -2.647 7.090) 11.350 3.256 ( -7.390 -4.099 3.308) 9.075 3.430 ( 4.236 0.404 -2.622) 4.999 3.555 ( -6.670 -3.862 3.763) 8.578 3.720 ( -5.586 5.093 -2.790) 8.057 5.806 ( 7.580 3.623 0.436) 8.413 5.871 ( 7.290 -3.094 0.354) 7.927 6.292 ( 4.599 2.147 -0.616) 5.112 6.864 ( 0.378 0.326 -0.714) 0.871 7.479 ( -0.927 3.633 -0.271) 3.759 7.843 ( 1.195 -4.964 6.709) 8.431 ======================= Grid point 355 (78/100) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 7.180 5.840 -5.284) 10.657 2.044 ( 6.381 5.195 6.357) 10.398 2.385 ( 13.401 6.873 -6.947) 16.586 2.573 ( -9.807 9.208 -7.237) 15.275 2.691 ( -1.949 -2.420 5.494) 6.312 3.255 ( -3.994 -1.121 -5.524) 6.909 3.374 ( 0.454 -3.610 1.545) 3.953 3.673 ( 2.082 9.235 4.726) 10.581 3.844 ( 4.762 0.348 0.400) 4.791 5.710 ( -2.981 -4.407 0.051) 5.320 5.750 ( -1.795 -4.155 0.267) 4.534 6.222 ( -2.048 -3.506 -0.399) 4.080 6.873 ( 0.396 1.291 -0.792) 1.565 7.508 ( -0.050 0.138 1.682) 1.689 7.767 ( -1.698 -3.625 6.102) 7.298 ======================= Grid point 356 (79/100) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -3.300 8.951 -2.666) 9.905 2.242 ( 11.585 1.798 6.704) 13.505 2.374 ( -10.399 -1.551 0.367) 10.520 2.597 ( -3.803 5.242 -5.403) 8.434 2.812 ( 11.917 8.201 -6.235) 15.753 3.118 ( -6.380 -6.812 -8.824) 12.844 3.361 ( 0.699 -1.890 2.472) 3.189 3.785 ( 1.702 5.198 4.692) 7.206 3.887 ( 0.718 -1.604 2.725) 3.242 5.636 ( -1.928 -0.600 0.015) 2.019 5.704 ( 1.003 -4.001 -0.113) 4.126 6.166 ( -0.981 -1.452 -0.068) 1.753 6.896 ( -0.328 2.394 -0.877) 2.570 7.489 ( -3.249 3.343 2.889) 5.485 7.726 ( 3.626 -7.910 5.611) 10.354 ======================= Grid point 357 (80/100) ======================= q-point: (-0.58 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -7.692 8.122 -1.022) 11.233 2.181 ( -8.609 -1.935 2.908) 9.290 2.449 ( 7.700 0.956 3.333) 8.445 2.534 ( -6.639 5.948 -3.919) 9.738 2.896 ( -8.938 -9.512 -9.186) 15.961 3.100 ( 11.615 4.385 -8.893) 15.271 3.352 ( 0.066 -1.126 3.135) 3.332 3.822 ( -3.041 -1.266 5.641) 6.532 3.846 ( -1.786 1.268 2.005) 2.970 5.638 ( 1.618 1.400 -0.041) 2.140 5.702 ( 2.748 -2.852 -0.045) 3.961 6.166 ( 1.757 0.119 -0.069) 1.762 6.898 ( -1.686 1.355 -0.920) 2.351 7.488 ( -1.287 4.488 2.861) 5.476 7.725 ( 4.893 -7.010 5.673) 10.260 ======================= Grid point 368 (81/100) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -3.598 -7.196 0.842) 8.089 2.185 ( 3.598 7.196 0.842) 8.089 2.313 ( 0.000 -0.000 8.612) 8.612 2.721 ( -0.000 -0.000 -9.381) 9.381 2.951 ( -2.677 -5.354 -9.392) 11.138 2.951 ( 2.677 5.354 -9.392) 11.138 3.342 ( -0.000 -0.000 3.184) 3.184 3.855 ( -0.671 -1.343 4.528) 4.770 3.855 ( 0.671 1.343 4.528) 4.770 5.646 ( -0.727 -1.453 -0.217) 1.639 5.646 ( 0.727 1.453 -0.217) 1.639 6.149 ( -0.000 -0.000 -0.019) 0.019 6.924 ( -0.000 -0.000 -0.966) 0.966 7.582 ( -2.626 -5.251 4.528) 7.415 7.582 ( 2.626 5.251 4.528) 7.415 ======================= Grid point 471 (82/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.000 -0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 -0.000 -0.000) 0.000 1.663 ( 0.000 -0.000 -0.000) 0.000 2.114 ( -0.000 0.000 0.000) 0.000 2.740 ( -0.000 0.000 -0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 -0.000 0.000) 0.000 6.516 ( 0.000 -0.000 0.000) 0.000 6.516 ( -0.000 0.000 0.000) 0.000 6.535 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 473 (83/100) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.139 -0.080 9.711) 9.712 1.405 ( 1.352 0.781 -12.103) 12.203 1.719 ( 3.452 1.993 -10.923) 11.628 1.731 ( 5.417 3.127 11.804) 13.359 2.221 ( 9.086 5.246 1.305) 10.573 2.810 ( 5.805 3.351 -0.034) 6.703 3.204 ( -0.842 -0.486 -0.457) 1.075 3.269 ( 4.117 2.377 0.514) 4.782 4.191 ( -11.098 -6.408 0.097) 12.815 6.360 ( -6.045 -3.490 -0.298) 6.986 6.498 ( -1.555 -0.898 0.700) 1.927 6.800 ( 7.652 4.418 -1.486) 8.960 6.839 ( -4.868 -2.810 2.303) 6.075 6.972 ( -0.464 -0.268 -0.935) 1.077 7.713 ( 4.308 2.487 -0.421) 4.992 ======================= Grid point 475 (84/100) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 2.508 1.448 5.358) 6.090 1.456 ( 2.812 1.624 -14.846) 15.197 1.798 ( 3.479 2.009 -11.193) 11.893 1.901 ( 8.712 5.030 14.655) 17.776 2.518 ( 15.120 8.730 4.629) 18.062 2.997 ( 9.454 5.458 0.704) 10.939 3.179 ( -1.195 -0.690 -1.268) 1.874 3.377 ( 4.439 2.563 1.143) 5.251 3.927 ( -10.107 -5.835 -0.426) 11.678 6.209 ( -6.876 -3.970 -0.374) 7.948 6.442 ( -3.167 -1.828 0.854) 3.755 6.527 ( -13.422 -7.749 0.876) 15.524 6.952 ( -1.290 -0.745 -1.111) 1.858 7.106 ( 10.217 5.899 0.707) 11.818 7.830 ( 5.448 3.146 -1.504) 6.468 ======================= Grid point 477 (85/100) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 3.702 2.138 -5.746) 7.162 1.524 ( 2.651 1.530 -12.765) 13.127 1.905 ( 6.013 3.472 -4.366) 8.202 2.131 ( 10.478 6.049 13.237) 17.933 2.897 ( 16.338 9.433 6.511) 19.957 3.150 ( -1.227 -0.708 -2.589) 2.952 3.203 ( 5.913 3.414 6.241) 9.250 3.455 ( 1.810 1.045 1.040) 2.335 3.751 ( -3.582 -2.068 -5.171) 6.622 6.032 ( -8.147 -4.704 -0.211) 9.410 6.237 ( -10.417 -6.014 0.206) 12.031 6.351 ( -4.412 -2.547 0.509) 5.120 6.909 ( -2.265 -1.308 -0.555) 2.674 7.279 ( 4.690 2.708 1.012) 5.510 7.961 ( 5.341 3.083 -1.705) 6.398 ======================= Grid point 479 (86/100) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 2.481 1.433 -10.300) 10.691 1.572 ( 1.326 0.766 -9.061) 9.189 2.095 ( 9.970 5.756 -1.557) 11.617 2.382 ( 10.413 6.012 10.794) 16.158 3.118 ( -1.572 -0.908 -4.101) 4.485 3.183 ( -6.866 -3.964 12.838) 15.089 3.267 ( 14.472 8.355 7.710) 18.404 3.476 ( 0.451 0.260 -2.995) 3.040 3.792 ( 5.431 3.136 -8.085) 10.232 5.836 ( -7.803 -4.505 -0.103) 9.010 6.046 ( -6.012 -3.471 -0.295) 6.948 6.243 ( -4.485 -2.590 0.096) 5.180 6.849 ( -2.649 -1.529 0.104) 3.061 7.345 ( 1.251 0.722 0.796) 1.650 8.071 ( 3.860 2.228 -1.129) 4.597 ======================= Grid point 481 (87/100) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.279 0.161 -4.739) 4.750 1.600 ( 0.968 0.559 -6.210) 6.310 2.352 ( 11.007 6.355 -4.508) 13.486 2.601 ( 7.587 4.380 7.553) 11.568 2.970 ( -9.818 -5.669 11.638) 16.248 3.074 ( -2.108 -1.217 -4.462) 5.083 3.457 ( -0.122 -0.071 1.729) 1.735 3.582 ( 9.874 5.701 0.587) 11.417 3.905 ( 2.856 1.649 -4.870) 5.882 5.691 ( -4.208 -2.429 -0.133) 4.861 5.939 ( -3.154 -1.821 -0.201) 3.648 6.153 ( -2.875 -1.660 -0.070) 3.320 6.794 ( -1.829 -1.056 0.298) 2.133 7.355 ( -0.070 -0.040 0.408) 0.416 8.140 ( 1.913 1.104 -0.509) 2.267 ======================= Grid point 483 (88/100) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.804 ( -0.000 -0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 8.162 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 499 (89/100) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 0.145 0.252 0.000) 0.291 1.487 ( 3.590 6.218 -0.000) 7.180 1.784 ( 2.199 3.809 0.000) 4.398 1.820 ( 3.123 5.410 -0.000) 6.247 2.431 ( 8.411 14.568 0.000) 16.822 2.933 ( 4.625 8.011 0.000) 9.250 3.199 ( 0.120 0.208 0.000) 0.240 3.340 ( 2.299 3.981 0.000) 4.597 3.993 ( -6.351 -11.000 0.000) 12.702 6.252 ( -3.765 -6.521 0.000) 7.530 6.461 ( -1.914 -3.315 0.000) 3.827 6.611 ( -7.520 -13.024 0.000) 15.039 6.922 ( 0.216 0.373 0.000) 0.431 7.082 ( 6.552 11.348 0.000) 13.104 7.788 ( 2.497 4.325 0.000) 4.994 ======================= Grid point 501 (90/100) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 3.415 1.574 -3.047) 4.840 1.622 ( 0.137 11.654 -5.942) 13.082 1.862 ( 2.679 4.124 -9.801) 10.966 1.980 ( 10.309 2.786 14.255) 17.811 2.773 ( 11.776 15.093 3.266) 19.421 3.076 ( 3.927 0.436 0.062) 3.952 3.241 ( 1.256 7.634 0.739) 7.772 3.415 ( 3.112 0.895 0.503) 3.277 3.792 ( -5.355 -6.527 -1.501) 8.575 6.103 ( -5.700 -6.024 -0.180) 8.295 6.283 ( -7.531 -12.508 0.286) 14.603 6.429 ( -4.585 -2.135 0.349) 5.069 6.909 ( -0.261 -2.128 -0.327) 2.169 7.284 ( 3.064 9.170 0.512) 9.682 7.883 ( 4.700 1.650 -1.031) 5.087 ======================= Grid point 503 (91/100) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 3.767 3.440 -6.789) 8.492 1.707 ( -4.396 12.234 -10.464) 16.688 1.991 ( 7.248 4.753 -2.809) 9.111 2.229 ( 13.142 4.047 12.730) 18.739 3.056 ( 2.070 -2.059 0.912) 3.059 3.143 ( 9.199 7.458 2.918) 12.197 3.315 ( -3.342 6.225 8.798) 11.283 3.464 ( 1.358 0.188 -1.434) 1.984 3.726 ( 3.408 0.028 -7.181) 7.949 5.923 ( -7.666 -5.667 -0.058) 9.533 6.060 ( -4.018 -9.608 -0.184) 10.416 6.324 ( -5.481 -1.223 0.206) 5.619 6.873 ( -1.497 -1.637 0.015) 2.218 7.374 ( -0.911 5.503 0.666) 5.618 7.983 ( 5.953 -1.081 -1.126) 6.154 ======================= Grid point 505 (92/100) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 1.308 4.945 -4.949) 7.117 1.726 ( -6.315 10.680 -9.211) 15.452 2.211 ( 11.154 5.345 -2.245) 12.571 2.500 ( 10.912 5.891 9.627) 15.699 2.977 ( -2.847 -8.920 2.826) 9.780 3.167 ( -6.337 -0.980 3.539) 7.324 3.448 ( 1.791 2.401 5.970) 6.679 3.501 ( 6.618 7.741 -2.892) 10.587 3.847 ( 5.724 2.226 -6.064) 8.631 5.747 ( -5.817 -4.091 -0.074) 7.112 5.933 ( -1.505 -6.543 -0.292) 6.720 6.218 ( -4.958 -0.666 0.019) 5.002 6.828 ( -2.277 -0.269 0.326) 2.316 7.384 ( -2.099 2.698 0.414) 3.443 8.062 ( 5.286 -3.104 -0.661) 6.165 ======================= Grid point 507 (93/100) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -1.053 5.340 -0.775) 5.497 1.712 ( -6.824 10.044 -4.263) 12.870 2.462 ( 9.835 4.359 -4.156) 11.533 2.704 ( 4.123 5.775 4.934) 8.642 2.795 ( -4.870 -9.906 5.576) 12.367 3.062 ( -3.232 -1.607 -1.483) 3.902 3.444 ( 0.032 -1.017 -0.173) 1.032 3.705 ( 4.363 5.669 1.606) 7.332 3.919 ( 1.050 -0.013 -2.675) 2.874 5.648 ( -1.816 -1.664 -0.050) 2.464 5.868 ( 0.611 -4.385 -0.112) 4.428 6.149 ( -2.512 0.643 -0.020) 2.593 6.796 ( -1.765 1.268 0.194) 2.181 7.371 ( -1.464 1.570 0.127) 2.151 8.104 ( 3.784 -4.517 -0.203) 5.896 ======================= Grid point 525 (94/100) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 3.511 6.082 0.000) 7.023 1.875 ( 6.279 10.876 0.000) 12.558 1.966 ( 3.145 5.448 0.000) 6.291 2.052 ( 3.953 6.848 -0.000) 7.907 3.043 ( -1.735 -3.005 0.000) 3.470 3.082 ( 7.803 13.515 0.000) 15.606 3.410 ( 3.410 5.907 -0.000) 6.821 3.424 ( 0.677 1.172 0.000) 1.354 3.692 ( -1.037 -1.796 0.000) 2.074 5.975 ( -3.738 -6.474 0.000) 7.476 6.031 ( -6.426 -11.131 0.000) 12.853 6.372 ( -2.112 -3.658 0.000) 4.224 6.874 ( -0.751 -1.301 0.000) 1.502 7.433 ( 2.792 4.836 0.000) 5.584 7.903 ( 0.423 0.733 0.000) 0.846 ======================= Grid point 527 (95/100) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 3.063 8.470 -2.507) 9.350 1.990 ( -6.834 14.679 -7.773) 17.961 2.094 ( 7.089 5.210 -2.415) 9.123 2.314 ( 15.406 4.635 10.265) 19.084 2.950 ( -3.251 -6.592 0.049) 7.351 3.222 ( -1.291 -0.723 2.372) 2.796 3.446 ( -0.269 -1.147 0.507) 1.282 3.512 ( 3.740 10.979 2.281) 11.820 3.765 ( 5.882 3.556 -4.160) 8.034 5.811 ( -6.661 -5.166 0.070) 8.430 5.878 ( -0.994 -7.787 -0.227) 7.853 6.283 ( -3.764 -2.823 0.042) 4.705 6.854 ( -0.758 -0.201 0.187) 0.807 7.476 ( -2.708 4.043 0.183) 4.870 7.925 ( 4.028 -4.135 -0.381) 5.785 ======================= Grid point 529 (96/100) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.757 9.524 -1.297) 9.641 1.996 ( -9.153 15.145 -6.459) 18.839 2.308 ( 11.214 3.955 -1.014) 11.934 2.619 ( 12.170 4.952 7.908) 15.335 2.792 ( -5.405 -8.444 0.597) 10.044 3.115 ( -5.781 -4.285 0.489) 7.212 3.426 ( 0.260 -1.924 -0.706) 2.066 3.703 ( 4.144 9.149 2.696) 10.399 3.883 ( 3.547 1.256 -3.493) 5.134 5.675 ( -3.777 -2.780 0.034) 4.690 5.805 ( 0.442 -5.749 -0.187) 5.769 6.197 ( -2.977 -1.475 0.012) 3.322 6.843 ( -1.324 1.655 0.270) 2.136 7.446 ( -4.041 3.299 0.031) 5.217 7.954 ( 5.472 -7.099 -0.211) 8.965 ======================= Grid point 531 (97/100) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -4.783 8.284 -0.000) 9.565 1.990 ( -9.189 15.915 0.000) 18.377 2.524 ( 0.154 -0.267 0.000) 0.308 2.588 ( 4.687 -8.118 0.000) 9.374 2.819 ( -2.265 3.922 0.000) 4.529 2.995 ( 2.349 -4.069 0.000) 4.699 3.418 ( 0.835 -1.445 0.000) 1.669 3.799 ( -2.014 3.488 0.000) 4.027 3.913 ( 0.267 -0.462 0.000) 0.533 5.627 ( 0.198 -0.344 0.000) 0.397 5.778 ( 2.422 -4.194 0.000) 4.843 6.161 ( -0.221 0.384 0.000) 0.443 6.840 ( -1.556 2.696 0.000) 3.113 7.424 ( -2.159 3.739 0.000) 4.318 7.967 ( 4.849 -8.398 0.000) 9.698 ======================= Grid point 553 (98/100) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 5.309 9.196 0.000) 10.618 2.205 ( 3.239 5.610 0.000) 6.477 2.243 ( 4.639 8.035 0.000) 9.278 2.455 ( 5.963 10.328 0.000) 11.926 2.799 ( -4.549 -7.879 0.000) 9.098 3.152 ( -3.378 -5.850 -0.000) 6.755 3.409 ( -0.894 -1.548 0.000) 1.787 3.725 ( 5.018 8.691 0.000) 10.035 3.846 ( 2.183 3.780 0.000) 4.365 5.711 ( -2.693 -4.665 0.000) 5.386 5.754 ( -2.360 -4.088 0.000) 4.720 6.217 ( -1.907 -3.302 0.000) 3.813 6.864 ( 0.616 1.067 0.000) 1.233 7.528 ( 0.534 0.924 0.000) 1.067 7.838 ( -2.124 -3.679 0.000) 4.248 ======================= Grid point 555 (99/100) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -1.943 11.595 0.043) 11.757 2.287 ( -2.985 8.265 -6.086) 10.689 2.376 ( 5.258 5.414 5.247) 9.192 2.569 ( -3.007 -7.000 -0.474) 7.633 2.765 ( 9.673 3.760 2.104) 10.589 2.990 ( -6.869 -7.757 -0.770) 10.390 3.391 ( 0.364 -1.294 -0.178) 1.356 3.851 ( 1.040 5.056 1.459) 5.365 3.900 ( 1.135 0.444 -1.522) 1.950 5.637 ( -1.885 -0.855 0.049) 2.070 5.703 ( 0.982 -4.040 -0.067) 4.158 6.165 ( -0.850 -1.420 0.002) 1.655 6.886 ( -0.356 2.207 0.063) 2.236 7.523 ( -3.383 4.400 -0.037) 5.550 7.791 ( 3.687 -8.294 -0.009) 9.077 ======================= Grid point 579 (100/100) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -4.687 -9.375 0.000) 10.481 2.198 ( 4.687 9.375 0.000) 10.481 2.501 ( -0.000 -0.000 -0.000) 0.000 2.526 ( 0.000 -0.000 0.000) 0.000 2.840 ( -2.205 -4.409 0.000) 4.930 2.840 ( 2.205 4.409 0.000) 4.930 3.377 ( -0.000 -0.000 0.000) 0.000 3.904 ( -0.023 -0.046 0.000) 0.051 3.904 ( 0.023 0.046 0.000) 0.051 5.644 ( -0.730 -1.459 0.000) 1.632 5.644 ( 0.730 1.459 0.000) 1.632 6.149 ( -0.000 -0.000 0.000) 0.000 6.913 ( -0.000 -0.000 0.000) 0.000 7.635 ( -2.976 -5.951 0.000) 6.654 7.635 ( 2.976 5.951 0.000) 6.654 =================== 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 3/12960 10.0 1005.397 1005.397 958.025 0.000 -0.000 0.000 3/12960 20.0 186.957 186.957 199.009 -0.000 -0.000 0.000 3/12960 30.0 92.254 92.254 97.652 -0.000 -0.000 -0.000 3/12960 40.0 63.211 63.211 66.270 -0.000 -0.000 -0.000 3/12960 50.0 47.868 47.868 49.507 -0.000 -0.000 -0.000 3/12960 60.0 38.158 38.158 38.966 -0.000 -0.000 -0.000 3/12960 70.0 31.543 31.543 31.873 -0.000 -0.000 -0.000 3/12960 80.0 26.814 26.814 26.862 -0.000 -0.000 -0.000 3/12960 90.0 23.297 23.297 23.178 -0.000 -0.000 -0.000 3/12960 100.0 20.595 20.595 20.374 -0.000 -0.000 -0.000 3/12960 110.0 18.460 18.460 18.177 -0.000 -0.000 -0.000 3/12960 120.0 16.734 16.734 16.413 -0.000 -0.000 -0.000 3/12960 130.0 15.310 15.310 14.968 -0.000 -0.000 -0.000 3/12960 140.0 14.115 14.115 13.762 -0.000 -0.000 -0.000 3/12960 150.0 13.098 13.098 12.740 -0.000 -0.000 -0.000 3/12960 160.0 12.222 12.222 11.864 -0.000 -0.000 -0.000 3/12960 170.0 11.459 11.459 11.104 -0.000 -0.000 -0.000 3/12960 180.0 10.788 10.788 10.438 -0.000 -0.000 -0.000 3/12960 190.0 10.193 10.193 9.849 -0.000 -0.000 -0.000 3/12960 200.0 9.662 9.662 9.325 -0.000 -0.000 -0.000 3/12960 210.0 9.185 9.185 8.856 -0.000 -0.000 -0.000 3/12960 220.0 8.754 8.754 8.432 -0.000 -0.000 -0.000 3/12960 230.0 8.363 8.363 8.048 -0.000 -0.000 -0.000 3/12960 240.0 8.006 8.006 7.699 -0.000 -0.000 -0.000 3/12960 250.0 7.678 7.678 7.379 -0.000 -0.000 -0.000 3/12960 260.0 7.377 7.377 7.085 -0.000 -0.000 -0.000 3/12960 270.0 7.099 7.099 6.814 -0.000 -0.000 -0.000 3/12960 280.0 6.842 6.842 6.564 -0.000 -0.000 -0.000 3/12960 290.0 6.603 6.603 6.331 -0.000 -0.000 -0.000 3/12960 300.0 6.380 6.380 6.115 -0.000 -0.000 -0.000 3/12960 310.0 6.172 6.172 5.914 -0.000 -0.000 -0.000 3/12960 320.0 5.977 5.977 5.725 -0.000 -0.000 -0.000 3/12960 330.0 5.795 5.795 5.548 -0.000 -0.000 -0.000 3/12960 340.0 5.623 5.623 5.382 -0.000 -0.000 -0.000 3/12960 350.0 5.461 5.461 5.226 -0.000 -0.000 -0.000 3/12960 360.0 5.309 5.309 5.079 -0.000 -0.000 -0.000 3/12960 370.0 5.165 5.165 4.940 -0.000 -0.000 -0.000 3/12960 380.0 5.028 5.028 4.808 -0.000 -0.000 -0.000 3/12960 390.0 4.899 4.899 4.683 -0.000 -0.000 -0.000 3/12960 400.0 4.776 4.776 4.565 -0.000 -0.000 -0.000 3/12960 410.0 4.660 4.660 4.453 -0.000 -0.000 -0.000 3/12960 420.0 4.549 4.549 4.346 -0.000 -0.000 -0.000 3/12960 430.0 4.443 4.443 4.244 -0.000 -0.000 -0.000 3/12960 440.0 4.342 4.342 4.147 -0.000 -0.000 -0.000 3/12960 450.0 4.245 4.245 4.054 -0.000 -0.000 -0.000 3/12960 460.0 4.153 4.153 3.965 -0.000 -0.000 -0.000 3/12960 470.0 4.065 4.065 3.880 -0.000 -0.000 -0.000 3/12960 480.0 3.980 3.980 3.799 -0.000 -0.000 -0.000 3/12960 490.0 3.899 3.899 3.721 -0.000 -0.000 -0.000 3/12960 500.0 3.821 3.821 3.646 -0.000 -0.000 -0.000 3/12960 510.0 3.746 3.746 3.574 -0.000 -0.000 -0.000 3/12960 520.0 3.674 3.674 3.505 -0.000 -0.000 -0.000 3/12960 530.0 3.605 3.605 3.439 -0.000 -0.000 -0.000 3/12960 540.0 3.539 3.539 3.375 -0.000 -0.000 -0.000 3/12960 550.0 3.474 3.474 3.314 -0.000 -0.000 -0.000 3/12960 560.0 3.413 3.413 3.254 -0.000 -0.000 -0.000 3/12960 570.0 3.353 3.353 3.197 -0.000 -0.000 -0.000 3/12960 580.0 3.295 3.295 3.142 -0.000 -0.000 -0.000 3/12960 590.0 3.240 3.240 3.089 -0.000 -0.000 -0.000 3/12960 600.0 3.186 3.186 3.037 -0.000 -0.000 -0.000 3/12960 610.0 3.134 3.134 2.987 -0.000 -0.000 -0.000 3/12960 620.0 3.083 3.083 2.939 -0.000 -0.000 -0.000 3/12960 630.0 3.035 3.035 2.892 -0.000 -0.000 -0.000 3/12960 640.0 2.987 2.987 2.847 -0.000 -0.000 -0.000 3/12960 650.0 2.942 2.942 2.803 -0.000 -0.000 -0.000 3/12960 660.0 2.897 2.897 2.761 -0.000 -0.000 -0.000 3/12960 670.0 2.854 2.854 2.720 -0.000 -0.000 -0.000 3/12960 680.0 2.812 2.812 2.680 -0.000 -0.000 -0.000 3/12960 690.0 2.772 2.772 2.641 -0.000 -0.000 -0.000 3/12960 700.0 2.732 2.732 2.603 -0.000 -0.000 -0.000 3/12960 710.0 2.694 2.694 2.566 -0.000 -0.000 -0.000 3/12960 720.0 2.657 2.657 2.531 -0.000 -0.000 -0.000 3/12960 730.0 2.620 2.620 2.496 -0.000 -0.000 -0.000 3/12960 740.0 2.585 2.585 2.462 -0.000 -0.000 -0.000 3/12960 750.0 2.551 2.551 2.430 -0.000 -0.000 -0.000 3/12960 760.0 2.517 2.517 2.398 -0.000 -0.000 -0.000 3/12960 770.0 2.485 2.485 2.366 -0.000 -0.000 -0.000 3/12960 780.0 2.453 2.453 2.336 -0.000 -0.000 -0.000 3/12960 790.0 2.422 2.422 2.307 -0.000 -0.000 -0.000 3/12960 800.0 2.392 2.392 2.278 -0.000 -0.000 -0.000 3/12960 810.0 2.363 2.363 2.250 -0.000 -0.000 -0.000 3/12960 820.0 2.334 2.334 2.222 -0.000 -0.000 -0.000 3/12960 830.0 2.306 2.306 2.196 -0.000 -0.000 -0.000 3/12960 840.0 2.279 2.279 2.169 -0.000 -0.000 -0.000 3/12960 850.0 2.252 2.252 2.144 -0.000 -0.000 -0.000 3/12960 860.0 2.226 2.226 2.119 -0.000 -0.000 -0.000 3/12960 870.0 2.200 2.200 2.095 -0.000 -0.000 -0.000 3/12960 880.0 2.175 2.175 2.071 -0.000 -0.000 -0.000 3/12960 890.0 2.151 2.151 2.048 -0.000 -0.000 -0.000 3/12960 900.0 2.127 2.127 2.025 -0.000 -0.000 -0.000 3/12960 910.0 2.104 2.104 2.003 -0.000 -0.000 -0.000 3/12960 920.0 2.081 2.081 1.981 -0.000 -0.000 -0.000 3/12960 930.0 2.059 2.059 1.960 -0.000 -0.000 -0.000 3/12960 940.0 2.037 2.037 1.939 -0.000 -0.000 -0.000 3/12960 950.0 2.016 2.016 1.919 -0.000 -0.000 -0.000 3/12960 960.0 1.995 1.995 1.899 -0.000 -0.000 -0.000 3/12960 970.0 1.974 1.974 1.879 -0.000 -0.000 -0.000 3/12960 980.0 1.954 1.954 1.860 -0.000 -0.000 -0.000 3/12960 990.0 1.935 1.935 1.841 -0.000 -0.000 -0.000 3/12960 1000.0 1.916 1.916 1.823 -0.000 -0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|