----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:31:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I422 (97) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.242570115000001 4.242570115000001 3.329065880000000 b 4.242570115000001 -4.242570115000001 3.329065880000000 c 4.242570115000001 4.242570115000001 -3.329065880000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 *3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *4 Te 0.07938705626980 0.92061294373020 0.50000000000000 127.600 5 Te 0.57938705626980 0.07938705626980 0.15877411253960 127.600 6 Te 0.92061294373020 0.42061294373020 0.84122588746040 127.600 7 Te 0.42061294373020 0.57938705626980 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.485140230000003 0.000000000000000 0.000000000000000 b 0.000000000000000 8.485140230000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.658131760000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 4 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 2 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 3 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 *7 Te 0.67061294373020 0.82938705626980 0.25000000000000 127.600 > 4 8 Te 0.32938705626980 0.82938705626980 0.75000000000000 127.600 > 5 9 Te 0.67061294373020 0.17061294373020 0.75000000000000 127.600 > 6 10 Te 0.32938705626980 0.17061294373020 0.25000000000000 127.600 > 7 11 Te 0.17061294373020 0.32938705626980 0.75000000000000 127.600 > 4 12 Te 0.82938705626980 0.32938705626980 0.25000000000000 127.600 > 5 13 Te 0.17061294373020 0.67061294373020 0.25000000000000 127.600 > 6 14 Te 0.82938705626980 0.67061294373020 0.75000000000000 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.970280460000005 0.000000000000000 0.000000000000000 b 0.000000000000000 16.970280460000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.316263520000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 2 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 2 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 2 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 2 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 2 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 2 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 2 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 2 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 2 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 2 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 2 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 2 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 2 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 2 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 2 *33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 3 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 3 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 3 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 3 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 3 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 3 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 3 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 41 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 3 42 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 3 43 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 3 44 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 3 45 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 3 46 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 3 47 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 3 48 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 3 *49 Te 0.33530647186510 0.41469352813490 0.12500000000000 127.600 > 4 50 Te 0.83530647186510 0.41469352813490 0.12500000000000 127.600 > 4 51 Te 0.33530647186510 0.91469352813490 0.12500000000000 127.600 > 4 52 Te 0.83530647186510 0.91469352813490 0.12500000000000 127.600 > 4 53 Te 0.33530647186510 0.41469352813490 0.62500000000000 127.600 > 4 54 Te 0.83530647186510 0.41469352813490 0.62500000000000 127.600 > 4 55 Te 0.33530647186510 0.91469352813490 0.62500000000000 127.600 > 4 56 Te 0.83530647186510 0.91469352813490 0.62500000000000 127.600 > 4 57 Te 0.16469352813490 0.41469352813490 0.37500000000000 127.600 > 5 58 Te 0.66469352813490 0.41469352813490 0.37500000000000 127.600 > 5 59 Te 0.16469352813490 0.91469352813490 0.37500000000000 127.600 > 5 60 Te 0.66469352813490 0.91469352813490 0.37500000000000 127.600 > 5 61 Te 0.16469352813490 0.41469352813490 0.87500000000000 127.600 > 5 62 Te 0.66469352813490 0.41469352813490 0.87500000000000 127.600 > 5 63 Te 0.16469352813490 0.91469352813490 0.87500000000000 127.600 > 5 64 Te 0.66469352813490 0.91469352813490 0.87500000000000 127.600 > 5 65 Te 0.33530647186510 0.08530647186510 0.37500000000000 127.600 > 6 66 Te 0.83530647186510 0.08530647186510 0.37500000000000 127.600 > 6 67 Te 0.33530647186510 0.58530647186510 0.37500000000000 127.600 > 6 68 Te 0.83530647186510 0.58530647186510 0.37500000000000 127.600 > 6 69 Te 0.33530647186510 0.08530647186510 0.87500000000000 127.600 > 6 70 Te 0.83530647186510 0.08530647186510 0.87500000000000 127.600 > 6 71 Te 0.33530647186510 0.58530647186510 0.87500000000000 127.600 > 6 72 Te 0.83530647186510 0.58530647186510 0.87500000000000 127.600 > 6 73 Te 0.16469352813490 0.08530647186510 0.12500000000000 127.600 > 7 74 Te 0.66469352813490 0.08530647186510 0.12500000000000 127.600 > 7 75 Te 0.16469352813490 0.58530647186510 0.12500000000000 127.600 > 7 76 Te 0.66469352813490 0.58530647186510 0.12500000000000 127.600 > 7 77 Te 0.16469352813490 0.08530647186510 0.62500000000000 127.600 > 7 78 Te 0.66469352813490 0.08530647186510 0.62500000000000 127.600 > 7 79 Te 0.16469352813490 0.58530647186510 0.62500000000000 127.600 > 7 80 Te 0.66469352813490 0.58530647186510 0.62500000000000 127.600 > 7 81 Te 0.08530647186510 0.16469352813490 0.37500000000000 127.600 > 4 82 Te 0.58530647186510 0.16469352813490 0.37500000000000 127.600 > 4 83 Te 0.08530647186510 0.66469352813490 0.37500000000000 127.600 > 4 84 Te 0.58530647186510 0.66469352813490 0.37500000000000 127.600 > 4 85 Te 0.08530647186510 0.16469352813490 0.87500000000000 127.600 > 4 86 Te 0.58530647186510 0.16469352813490 0.87500000000000 127.600 > 4 87 Te 0.08530647186510 0.66469352813490 0.87500000000000 127.600 > 4 88 Te 0.58530647186510 0.66469352813490 0.87500000000000 127.600 > 4 89 Te 0.41469352813490 0.16469352813490 0.12500000000000 127.600 > 5 90 Te 0.91469352813490 0.16469352813490 0.12500000000000 127.600 > 5 91 Te 0.41469352813490 0.66469352813490 0.12500000000000 127.600 > 5 92 Te 0.91469352813490 0.66469352813490 0.12500000000000 127.600 > 5 93 Te 0.41469352813490 0.16469352813490 0.62500000000000 127.600 > 5 94 Te 0.91469352813490 0.16469352813490 0.62500000000000 127.600 > 5 95 Te 0.41469352813490 0.66469352813490 0.62500000000000 127.600 > 5 96 Te 0.91469352813490 0.66469352813490 0.62500000000000 127.600 > 5 97 Te 0.08530647186510 0.33530647186510 0.12500000000000 127.600 > 6 98 Te 0.58530647186510 0.33530647186510 0.12500000000000 127.600 > 6 99 Te 0.08530647186510 0.83530647186510 0.12500000000000 127.600 > 6 100 Te 0.58530647186510 0.83530647186510 0.12500000000000 127.600 > 6 101 Te 0.08530647186510 0.33530647186510 0.62500000000000 127.600 > 6 102 Te 0.58530647186510 0.33530647186510 0.62500000000000 127.600 > 6 103 Te 0.08530647186510 0.83530647186510 0.62500000000000 127.600 > 6 104 Te 0.58530647186510 0.83530647186510 0.62500000000000 127.600 > 6 105 Te 0.41469352813490 0.33530647186510 0.37500000000000 127.600 > 7 106 Te 0.91469352813490 0.33530647186510 0.37500000000000 127.600 > 7 107 Te 0.41469352813490 0.83530647186510 0.37500000000000 127.600 > 7 108 Te 0.91469352813490 0.83530647186510 0.37500000000000 127.600 > 7 109 Te 0.41469352813490 0.33530647186510 0.87500000000000 127.600 > 7 110 Te 0.91469352813490 0.33530647186510 0.87500000000000 127.600 > 7 111 Te 0.41469352813490 0.83530647186510 0.87500000000000 127.600 > 7 112 Te 0.91469352813490 0.83530647186510 0.87500000000000 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9242197 0.0000000 0.0000000 0.0000000 6.9242197 0.0000000 0.0000000 0.0000000 8.5802114 -------------------------- Born effective charges -------------------------- 1 Al 1.9131724 0.0000000 0.0000000 0.0000000 2.0341394 0.0000000 0.0000000 0.0000000 3.3558314 2 Al 2.0341394 0.0000000 0.0000000 0.0000000 1.9131724 0.0000000 0.0000000 0.0000000 3.3558314 3 Ba 3.0025829 0.0000000 0.0000000 0.0000000 3.0025829 0.0000000 0.0000000 0.0000000 2.1435817 4 Te -1.7374737 0.1854877 0.2752048 0.1854877 -1.7374737 0.2752048 0.4325283 0.4325283 -2.2138111 5 Te -1.7374737 -0.1854877 0.2752048 -0.1854877 -1.7374737 -0.2752048 0.4325283 -0.4325283 -2.2138111 6 Te -1.7374737 -0.1854877 -0.2752048 -0.1854877 -1.7374737 0.2752048 -0.4325283 0.4325283 -2.2138111 7 Te -1.7374737 0.1854877 -0.2752048 0.1854877 -1.7374737 -0.2752048 -0.4325283 -0.4325283 -2.2138111 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 514 Number of blocks in projector: 514 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 141 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (514, 504), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (81, 78), data: True |-- (100, 99), data: True |-- (141, 137), data: True |-- (186, 184), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.462 Solver_block: 160 / 160 - Time: 0.304 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.784 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 514 Number of blocks in projector: 514 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 141 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (514, 504), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (81, 78), data: True |-- (100, 99), data: True |-- (141, 137), data: True |-- (186, 184), 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 2026-01-08 09:31:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I422 (97) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.242570115000001 4.242570115000001 3.329065880000000 b 4.242570115000001 -4.242570115000001 3.329065880000000 c 4.242570115000001 4.242570115000001 -3.329065880000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 4 Te 0.07938705626980 0.92061294373020 0.50000000000000 127.600 5 Te 0.57938705626980 0.07938705626980 0.15877411253960 127.600 6 Te 0.92061294373020 0.42061294373020 0.84122588746040 127.600 7 Te 0.42061294373020 0.57938705626980 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.970280460000005 0.000000000000000 0.000000000000000 b 0.000000000000000 16.970280460000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.316263520000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 9 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Te 0.33530647186510 0.41469352813490 0.12500000000000 127.600 > 49 50 Te 0.83530647186510 0.41469352813490 0.12500000000000 127.600 > 49 51 Te 0.33530647186510 0.91469352813490 0.12500000000000 127.600 > 49 52 Te 0.83530647186510 0.91469352813490 0.12500000000000 127.600 > 49 53 Te 0.33530647186510 0.41469352813490 0.62500000000000 127.600 > 49 54 Te 0.83530647186510 0.41469352813490 0.62500000000000 127.600 > 49 55 Te 0.33530647186510 0.91469352813490 0.62500000000000 127.600 > 49 56 Te 0.83530647186510 0.91469352813490 0.62500000000000 127.600 > 49 57 Te 0.16469352813490 0.41469352813490 0.37500000000000 127.600 > 57 58 Te 0.66469352813490 0.41469352813490 0.37500000000000 127.600 > 57 59 Te 0.16469352813490 0.91469352813490 0.37500000000000 127.600 > 57 60 Te 0.66469352813490 0.91469352813490 0.37500000000000 127.600 > 57 61 Te 0.16469352813490 0.41469352813490 0.87500000000000 127.600 > 57 62 Te 0.66469352813490 0.41469352813490 0.87500000000000 127.600 > 57 63 Te 0.16469352813490 0.91469352813490 0.87500000000000 127.600 > 57 64 Te 0.66469352813490 0.91469352813490 0.87500000000000 127.600 > 57 65 Te 0.33530647186510 0.08530647186510 0.37500000000000 127.600 > 65 66 Te 0.83530647186510 0.08530647186510 0.37500000000000 127.600 > 65 67 Te 0.33530647186510 0.58530647186510 0.37500000000000 127.600 > 65 68 Te 0.83530647186510 0.58530647186510 0.37500000000000 127.600 > 65 69 Te 0.33530647186510 0.08530647186510 0.87500000000000 127.600 > 65 70 Te 0.83530647186510 0.08530647186510 0.87500000000000 127.600 > 65 71 Te 0.33530647186510 0.58530647186510 0.87500000000000 127.600 > 65 72 Te 0.83530647186510 0.58530647186510 0.87500000000000 127.600 > 65 73 Te 0.16469352813490 0.08530647186510 0.12500000000000 127.600 > 73 74 Te 0.66469352813490 0.08530647186510 0.12500000000000 127.600 > 73 75 Te 0.16469352813490 0.58530647186510 0.12500000000000 127.600 > 73 76 Te 0.66469352813490 0.58530647186510 0.12500000000000 127.600 > 73 77 Te 0.16469352813490 0.08530647186510 0.62500000000000 127.600 > 73 78 Te 0.66469352813490 0.08530647186510 0.62500000000000 127.600 > 73 79 Te 0.16469352813490 0.58530647186510 0.62500000000000 127.600 > 73 80 Te 0.66469352813490 0.58530647186510 0.62500000000000 127.600 > 73 81 Te 0.08530647186510 0.16469352813490 0.37500000000000 127.600 > 49 82 Te 0.58530647186510 0.16469352813490 0.37500000000000 127.600 > 49 83 Te 0.08530647186510 0.66469352813490 0.37500000000000 127.600 > 49 84 Te 0.58530647186510 0.66469352813490 0.37500000000000 127.600 > 49 85 Te 0.08530647186510 0.16469352813490 0.87500000000000 127.600 > 49 86 Te 0.58530647186510 0.16469352813490 0.87500000000000 127.600 > 49 87 Te 0.08530647186510 0.66469352813490 0.87500000000000 127.600 > 49 88 Te 0.58530647186510 0.66469352813490 0.87500000000000 127.600 > 49 89 Te 0.41469352813490 0.16469352813490 0.12500000000000 127.600 > 57 90 Te 0.91469352813490 0.16469352813490 0.12500000000000 127.600 > 57 91 Te 0.41469352813490 0.66469352813490 0.12500000000000 127.600 > 57 92 Te 0.91469352813490 0.66469352813490 0.12500000000000 127.600 > 57 93 Te 0.41469352813490 0.16469352813490 0.62500000000000 127.600 > 57 94 Te 0.91469352813490 0.16469352813490 0.62500000000000 127.600 > 57 95 Te 0.41469352813490 0.66469352813490 0.62500000000000 127.600 > 57 96 Te 0.91469352813490 0.66469352813490 0.62500000000000 127.600 > 57 97 Te 0.08530647186510 0.33530647186510 0.12500000000000 127.600 > 65 98 Te 0.58530647186510 0.33530647186510 0.12500000000000 127.600 > 65 99 Te 0.08530647186510 0.83530647186510 0.12500000000000 127.600 > 65 100 Te 0.58530647186510 0.83530647186510 0.12500000000000 127.600 > 65 101 Te 0.08530647186510 0.33530647186510 0.62500000000000 127.600 > 65 102 Te 0.58530647186510 0.33530647186510 0.62500000000000 127.600 > 65 103 Te 0.08530647186510 0.83530647186510 0.62500000000000 127.600 > 65 104 Te 0.58530647186510 0.83530647186510 0.62500000000000 127.600 > 65 105 Te 0.41469352813490 0.33530647186510 0.37500000000000 127.600 > 73 106 Te 0.91469352813490 0.33530647186510 0.37500000000000 127.600 > 73 107 Te 0.41469352813490 0.83530647186510 0.37500000000000 127.600 > 73 108 Te 0.91469352813490 0.83530647186510 0.37500000000000 127.600 > 73 109 Te 0.41469352813490 0.33530647186510 0.87500000000000 127.600 > 73 110 Te 0.91469352813490 0.33530647186510 0.87500000000000 127.600 > 73 111 Te 0.41469352813490 0.83530647186510 0.87500000000000 127.600 > 73 112 Te 0.91469352813490 0.83530647186510 0.87500000000000 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9242197 0.0000000 0.0000000 0.0000000 6.9242197 0.0000000 0.0000000 0.0000000 8.5802114 -------------------------- Born effective charges -------------------------- 1 Al 1.9131724 0.0000000 0.0000000 0.0000000 2.0341394 0.0000000 0.0000000 0.0000000 3.3558314 2 Al 2.0341394 0.0000000 0.0000000 0.0000000 1.9131724 0.0000000 0.0000000 0.0000000 3.3558314 3 Ba 3.0025829 0.0000000 0.0000000 0.0000000 3.0025829 0.0000000 0.0000000 0.0000000 2.1435817 4 Te -1.7374737 0.1854877 0.2752048 0.1854877 -1.7374737 0.2752048 0.4325283 0.4325283 -2.2138111 5 Te -1.7374737 -0.1854877 0.2752048 -0.1854877 -1.7374737 -0.2752048 0.4325283 -0.4325283 -2.2138111 6 Te -1.7374737 -0.1854877 -0.2752048 -0.1854877 -1.7374737 0.2752048 -0.4325283 0.4325283 -2.2138111 7 Te -1.7374737 0.1854877 -0.2752048 0.1854877 -1.7374737 -0.2752048 -0.4325283 -0.4325283 -2.2138111 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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[ 49, 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: -0.00000002 (yzz) -0.00000002 (yzz) -0.00000002 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 2026-01-08 09:31:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I422 (97) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.242570115000001 4.242570115000001 3.329065880000000 b 4.242570115000001 -4.242570115000001 3.329065880000000 c 4.242570115000001 4.242570115000001 -3.329065880000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 4 Te 0.07938705626980 0.92061294373020 0.50000000000000 127.600 5 Te 0.57938705626980 0.07938705626980 0.15877411253960 127.600 6 Te 0.92061294373020 0.42061294373020 0.84122588746040 127.600 7 Te 0.42061294373020 0.57938705626980 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.970280460000005 0.000000000000000 0.000000000000000 b 0.000000000000000 16.970280460000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.316263520000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 9 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Te 0.33530647186510 0.41469352813490 0.12500000000000 127.600 > 49 50 Te 0.83530647186510 0.41469352813490 0.12500000000000 127.600 > 49 51 Te 0.33530647186510 0.91469352813490 0.12500000000000 127.600 > 49 52 Te 0.83530647186510 0.91469352813490 0.12500000000000 127.600 > 49 53 Te 0.33530647186510 0.41469352813490 0.62500000000000 127.600 > 49 54 Te 0.83530647186510 0.41469352813490 0.62500000000000 127.600 > 49 55 Te 0.33530647186510 0.91469352813490 0.62500000000000 127.600 > 49 56 Te 0.83530647186510 0.91469352813490 0.62500000000000 127.600 > 49 57 Te 0.16469352813490 0.41469352813490 0.37500000000000 127.600 > 57 58 Te 0.66469352813490 0.41469352813490 0.37500000000000 127.600 > 57 59 Te 0.16469352813490 0.91469352813490 0.37500000000000 127.600 > 57 60 Te 0.66469352813490 0.91469352813490 0.37500000000000 127.600 > 57 61 Te 0.16469352813490 0.41469352813490 0.87500000000000 127.600 > 57 62 Te 0.66469352813490 0.41469352813490 0.87500000000000 127.600 > 57 63 Te 0.16469352813490 0.91469352813490 0.87500000000000 127.600 > 57 64 Te 0.66469352813490 0.91469352813490 0.87500000000000 127.600 > 57 65 Te 0.33530647186510 0.08530647186510 0.37500000000000 127.600 > 65 66 Te 0.83530647186510 0.08530647186510 0.37500000000000 127.600 > 65 67 Te 0.33530647186510 0.58530647186510 0.37500000000000 127.600 > 65 68 Te 0.83530647186510 0.58530647186510 0.37500000000000 127.600 > 65 69 Te 0.33530647186510 0.08530647186510 0.87500000000000 127.600 > 65 70 Te 0.83530647186510 0.08530647186510 0.87500000000000 127.600 > 65 71 Te 0.33530647186510 0.58530647186510 0.87500000000000 127.600 > 65 72 Te 0.83530647186510 0.58530647186510 0.87500000000000 127.600 > 65 73 Te 0.16469352813490 0.08530647186510 0.12500000000000 127.600 > 73 74 Te 0.66469352813490 0.08530647186510 0.12500000000000 127.600 > 73 75 Te 0.16469352813490 0.58530647186510 0.12500000000000 127.600 > 73 76 Te 0.66469352813490 0.58530647186510 0.12500000000000 127.600 > 73 77 Te 0.16469352813490 0.08530647186510 0.62500000000000 127.600 > 73 78 Te 0.66469352813490 0.08530647186510 0.62500000000000 127.600 > 73 79 Te 0.16469352813490 0.58530647186510 0.62500000000000 127.600 > 73 80 Te 0.66469352813490 0.58530647186510 0.62500000000000 127.600 > 73 81 Te 0.08530647186510 0.16469352813490 0.37500000000000 127.600 > 49 82 Te 0.58530647186510 0.16469352813490 0.37500000000000 127.600 > 49 83 Te 0.08530647186510 0.66469352813490 0.37500000000000 127.600 > 49 84 Te 0.58530647186510 0.66469352813490 0.37500000000000 127.600 > 49 85 Te 0.08530647186510 0.16469352813490 0.87500000000000 127.600 > 49 86 Te 0.58530647186510 0.16469352813490 0.87500000000000 127.600 > 49 87 Te 0.08530647186510 0.66469352813490 0.87500000000000 127.600 > 49 88 Te 0.58530647186510 0.66469352813490 0.87500000000000 127.600 > 49 89 Te 0.41469352813490 0.16469352813490 0.12500000000000 127.600 > 57 90 Te 0.91469352813490 0.16469352813490 0.12500000000000 127.600 > 57 91 Te 0.41469352813490 0.66469352813490 0.12500000000000 127.600 > 57 92 Te 0.91469352813490 0.66469352813490 0.12500000000000 127.600 > 57 93 Te 0.41469352813490 0.16469352813490 0.62500000000000 127.600 > 57 94 Te 0.91469352813490 0.16469352813490 0.62500000000000 127.600 > 57 95 Te 0.41469352813490 0.66469352813490 0.62500000000000 127.600 > 57 96 Te 0.91469352813490 0.66469352813490 0.62500000000000 127.600 > 57 97 Te 0.08530647186510 0.33530647186510 0.12500000000000 127.600 > 65 98 Te 0.58530647186510 0.33530647186510 0.12500000000000 127.600 > 65 99 Te 0.08530647186510 0.83530647186510 0.12500000000000 127.600 > 65 100 Te 0.58530647186510 0.83530647186510 0.12500000000000 127.600 > 65 101 Te 0.08530647186510 0.33530647186510 0.62500000000000 127.600 > 65 102 Te 0.58530647186510 0.33530647186510 0.62500000000000 127.600 > 65 103 Te 0.08530647186510 0.83530647186510 0.62500000000000 127.600 > 65 104 Te 0.58530647186510 0.83530647186510 0.62500000000000 127.600 > 65 105 Te 0.41469352813490 0.33530647186510 0.37500000000000 127.600 > 73 106 Te 0.91469352813490 0.33530647186510 0.37500000000000 127.600 > 73 107 Te 0.41469352813490 0.83530647186510 0.37500000000000 127.600 > 73 108 Te 0.91469352813490 0.83530647186510 0.37500000000000 127.600 > 73 109 Te 0.41469352813490 0.33530647186510 0.87500000000000 127.600 > 73 110 Te 0.91469352813490 0.33530647186510 0.87500000000000 127.600 > 73 111 Te 0.41469352813490 0.83530647186510 0.87500000000000 127.600 > 73 112 Te 0.91469352813490 0.83530647186510 0.87500000000000 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9242197 0.0000000 0.0000000 0.0000000 6.9242197 0.0000000 0.0000000 0.0000000 8.5802114 -------------------------- Born effective charges -------------------------- 1 Al 1.9131724 0.0000000 0.0000000 0.0000000 2.0341394 0.0000000 0.0000000 0.0000000 3.3558314 2 Al 2.0341394 0.0000000 0.0000000 0.0000000 1.9131724 0.0000000 0.0000000 0.0000000 3.3558314 3 Ba 3.0025829 0.0000000 0.0000000 0.0000000 3.0025829 0.0000000 0.0000000 0.0000000 2.1435817 4 Te -1.7374737 0.1854877 0.2752048 0.1854877 -1.7374737 0.2752048 0.4325283 0.4325283 -2.2138111 5 Te -1.7374737 -0.1854877 0.2752048 -0.1854877 -1.7374737 -0.2752048 0.4325283 -0.4325283 -2.2138111 6 Te -1.7374737 -0.1854877 -0.2752048 -0.1854877 -1.7374737 0.2752048 -0.4325283 0.4325283 -2.2138111 7 Te -1.7374737 0.1854877 -0.2752048 0.1854877 -1.7374737 -0.2752048 -0.4325283 -0.4325283 -2.2138111 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yzz) -0.00000002 (yzz) -0.00000002 (yzz) 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 ... Generalized regular grid: [ 2 6 48 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 8 8 0 ] 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: 0.67, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/74) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 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 0.742 ( -0.000 0.000 -0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.024 ( -0.000 0.000 0.000) 0.000 2.062 ( -0.000 -0.000 0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 2.300 ( -0.000 0.000 -0.000) 0.000 2.557 ( 0.000 -0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.301 ( -0.000 -0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 4.226 ( -0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 -0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 -0.000) 0.000 9.145 ( 0.000 0.000 -0.000) 0.000 9.145 ( 0.000 0.000 -0.000) 0.000 10.306 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/74) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.940 ( -0.000 0.000 -0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.224 ( -0.000 -0.000 -0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.036 ( -0.000 0.000 -0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.904 ( 0.000 0.000 0.000) 0.000 9.255 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.721 ( -0.000 0.000 -0.000) 0.000 9.814 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/74) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 1.950 -2.668 -1.934) 3.829 1.153 ( 0.699 5.241 -4.433) 6.900 1.517 ( -0.582 -3.305 -3.379) 4.762 1.658 ( -0.158 2.115 -0.792) 2.264 1.861 ( -0.814 -2.065 10.039) 10.282 1.908 ( -2.452 -0.010 -0.829) 2.588 2.051 ( 1.437 2.356 -4.083) 4.928 2.134 ( -2.984 -1.371 -8.666) 9.267 2.210 ( -3.143 2.213 4.765) 6.122 2.428 ( 3.315 -2.031 -0.693) 3.949 2.763 ( 5.865 0.044 -1.121) 5.971 3.014 ( -0.371 -3.717 -1.731) 4.118 3.357 ( -2.224 2.902 3.774) 5.255 4.029 ( 0.026 -0.061 4.371) 4.371 4.045 ( -0.171 0.625 -4.029) 4.081 7.645 ( -0.090 0.006 -0.903) 0.908 7.903 ( -0.006 -0.079 -0.839) 0.843 9.255 ( 0.234 -0.247 -2.068) 2.096 9.565 ( 1.604 -1.309 5.988) 6.336 9.664 ( 0.566 -3.110 8.604) 9.167 9.887 ( -2.863 6.314 -13.953) 15.580 ======================= Grid point 4 (4/74) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 9.261 9.261 0.000) 13.096 0.512 ( 11.225 11.225 0.000) 15.874 0.793 ( 18.031 18.031 0.000) 25.500 0.874 ( 6.633 6.633 0.000) 9.381 1.889 ( -6.055 -6.055 0.000) 8.563 2.004 ( -2.039 -2.039 0.000) 2.884 2.013 ( -0.410 -0.410 0.000) 0.580 2.196 ( 2.818 2.818 0.000) 3.986 2.373 ( 1.025 1.025 0.000) 1.450 2.589 ( 2.221 2.221 0.000) 3.141 3.178 ( 0.336 0.336 0.000) 0.475 3.216 ( -3.497 -3.497 0.000) 4.945 3.486 ( -4.912 -4.912 0.000) 6.946 3.682 ( 2.546 2.546 0.000) 3.601 4.225 ( 0.017 0.017 0.000) 0.024 7.666 ( 0.153 0.153 0.000) 0.216 7.680 ( 0.181 0.181 0.000) 0.255 8.345 ( -0.017 -0.017 0.000) 0.023 9.177 ( 1.242 1.242 0.000) 1.756 9.674 ( 0.889 0.889 0.000) 1.257 10.358 ( 2.498 2.498 0.000) 3.532 ======================= Grid point 5 (5/74) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 10.448 10.448 0.000) 14.776 0.849 ( 6.429 6.429 0.000) 9.092 1.206 ( 8.306 8.306 0.000) 11.746 1.336 ( 9.029 9.029 0.000) 12.769 1.616 ( -7.530 -7.530 0.000) 10.649 1.891 ( -3.235 -3.235 0.000) 4.576 2.022 ( 0.761 0.761 0.000) 1.076 2.310 ( -3.550 -3.550 0.000) 5.021 2.403 ( 8.085 8.085 0.000) 11.434 2.735 ( 4.500 4.500 0.000) 6.365 3.069 ( -3.777 -3.777 0.000) 5.341 3.167 ( -2.999 -2.999 0.000) 4.241 3.224 ( -6.125 -6.125 0.000) 8.662 3.775 ( 1.854 1.854 0.000) 2.622 4.230 ( 0.210 0.210 0.000) 0.297 7.670 ( 0.049 0.049 0.000) 0.069 7.688 ( 0.156 0.156 0.000) 0.221 8.345 ( 0.032 0.032 0.000) 0.045 9.209 ( 0.260 0.260 0.000) 0.368 9.697 ( 0.154 0.154 0.000) 0.217 10.476 ( 2.987 2.987 0.000) 4.224 ======================= Grid point 9 (6/74) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.847 ( -0.000 -0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 7.671 ( 0.000 0.000 0.000) 0.000 7.691 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/74) ======================= q-point: ( 0.15 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 11.802 11.569) 16.527 0.490 ( 0.000 9.233 13.644) 16.474 0.845 ( 0.000 9.525 22.810) 24.719 0.921 ( 0.000 10.538 11.693) 15.741 1.890 ( -0.000 -1.090 -6.937) 7.022 1.975 ( -0.000 -2.446 -3.741) 4.470 2.078 ( -0.000 -2.140 1.235) 2.471 2.119 ( 0.000 -0.166 2.657) 2.663 2.346 ( 0.000 5.709 -3.104) 6.499 2.641 ( 0.000 -2.716 3.900) 4.753 3.022 ( -0.000 -0.490 -13.072) 13.081 3.166 ( -0.000 -1.336 -7.683) 7.798 3.465 ( 0.000 0.943 0.898) 1.303 3.735 ( 0.000 2.330 5.657) 6.118 4.212 ( -0.000 -0.149 -1.343) 1.352 7.621 ( -0.000 0.883 -2.206) 2.377 7.726 ( 0.000 0.250 3.281) 3.290 8.831 ( 0.000 -17.888 25.944) 31.513 9.202 ( 0.000 2.259 3.147) 3.874 9.617 ( -0.000 1.637 -1.636) 2.315 10.280 ( -0.000 2.415 -5.472) 5.981 ======================= Grid point 16 (8/74) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 -3.828 -3.676) 5.307 1.017 ( -0.000 -0.228 -6.414) 6.418 1.405 ( -0.000 -3.632 -9.566) 10.232 1.623 ( -0.000 1.243 -3.723) 3.925 1.826 ( -0.000 2.161 -7.852) 8.144 1.980 ( -0.000 -1.203 0.294) 1.238 2.031 ( -0.000 -3.793 0.754) 3.867 2.117 ( -0.000 -1.990 1.124) 2.286 2.241 ( 0.000 -2.027 3.484) 4.030 2.511 ( 0.000 1.903 9.425) 9.616 2.683 ( 0.000 0.874 -0.491) 1.003 3.012 ( -0.000 -3.308 0.969) 3.447 3.431 ( 0.000 3.505 1.949) 4.010 3.962 ( -0.000 0.672 -4.971) 5.016 4.107 ( 0.000 0.229 3.786) 3.793 7.626 ( -0.000 -0.880 -0.885) 1.249 7.864 ( -0.000 -0.812 -2.893) 3.005 9.206 ( -0.000 -1.243 -3.674) 3.878 9.456 ( -0.000 2.805 -10.270) 10.646 9.704 ( -0.000 4.009 -6.846) 7.933 9.943 ( 0.000 -4.098 14.799) 15.356 ======================= Grid point 17 (9/74) ======================= q-point: (-0.35 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.248 -0.248 -5.365) 5.377 1.046 ( 1.709 -1.709 -11.647) 11.895 1.340 ( 2.035 -2.035 -8.177) 8.668 1.638 ( -1.190 1.190 -4.033) 4.370 1.856 ( 0.101 -0.101 -13.562) 13.562 1.912 ( -1.053 1.053 -0.497) 1.571 2.032 ( 2.188 -2.188 3.483) 4.660 2.066 ( 1.064 -1.064 5.021) 5.242 2.244 ( 1.531 -1.531 1.368) 2.562 2.508 ( -2.339 2.339 8.890) 9.485 2.727 ( 1.361 -1.361 -0.636) 2.027 2.969 ( 1.489 -1.489 2.500) 3.269 3.464 ( -1.546 1.546 1.858) 2.870 3.970 ( -0.349 0.349 -5.165) 5.188 4.111 ( -0.204 0.204 3.877) 3.887 7.616 ( 0.430 -0.430 -1.310) 1.444 7.856 ( 0.478 -0.478 -3.072) 3.146 9.190 ( 0.889 -0.889 -3.168) 3.408 9.476 ( -0.126 0.126 -7.670) 7.672 9.765 ( -4.646 4.646 -10.644) 12.508 9.902 ( 1.811 -1.811 15.275) 15.489 ======================= Grid point 18 (10/74) ======================= q-point: ( 0.15 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 2.539 11.928 9.287) 15.329 0.825 ( 6.053 11.290 6.220) 14.241 1.022 ( 4.064 8.808 2.464) 10.008 1.298 ( 5.653 11.722 10.862) 16.951 1.782 ( -6.064 -4.667 0.530) 7.670 1.867 ( -2.314 -0.894 -4.731) 5.341 2.080 ( 0.021 -1.416 3.687) 3.949 2.187 ( 7.472 0.159 -1.728) 7.671 2.411 ( -3.559 3.604 -1.889) 5.406 2.642 ( 2.255 1.771 -0.454) 2.903 2.976 ( -1.458 -2.223 -11.647) 11.947 3.145 ( 1.467 -2.921 -4.027) 5.187 3.388 ( -2.998 -5.409 4.032) 7.383 3.784 ( 0.449 1.893 3.229) 3.770 4.211 ( 0.160 -0.027 -1.545) 1.554 7.639 ( 0.158 0.620 -1.579) 1.704 7.734 ( 0.152 0.385 3.605) 3.629 8.578 ( -1.975 -4.928 21.078) 21.736 9.254 ( -1.930 4.160 1.690) 4.888 9.657 ( 0.509 1.212 -2.676) 2.982 10.368 ( 1.960 4.029 -5.917) 7.422 ======================= Grid point 19 (11/74) ======================= q-point: ( 0.15 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 4.892 7.534 6.936) 11.349 1.066 ( 4.257 5.841 6.219) 9.535 1.304 ( 2.272 6.130 -3.086) 7.229 1.418 ( -2.778 -1.209 0.937) 3.172 1.605 ( -6.104 1.626 1.434) 6.478 1.833 ( -0.982 1.097 0.061) 1.474 2.059 ( 0.776 -1.193 2.566) 2.934 2.195 ( -2.726 -3.002 -4.232) 5.861 2.572 ( 8.280 7.763 -1.168) 11.410 2.745 ( 2.349 1.764 -6.234) 6.892 2.877 ( -2.845 -4.718 -6.375) 8.426 3.063 ( -2.124 -4.493 3.242) 5.934 3.231 ( -1.780 -2.446 3.144) 4.363 3.821 ( 0.570 0.531 1.796) 1.957 4.217 ( 0.290 0.034 -1.612) 1.639 7.649 ( -0.122 0.318 -1.168) 1.216 7.743 ( 0.032 0.247 4.099) 4.106 8.506 ( -0.193 -1.222 15.911) 15.959 9.276 ( -3.588 3.808 1.784) 5.528 9.672 ( -0.650 0.666 -2.700) 2.856 10.476 ( 0.921 2.724 -6.110) 6.753 ======================= Grid point 21 (12/74) ======================= q-point: (-0.35 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 2.591 2.395 0.062) 3.529 1.101 ( 4.811 2.714 1.954) 5.859 1.449 ( 1.656 -0.045 -10.617) 10.745 1.609 ( 1.019 -0.420 -1.576) 1.923 1.758 ( -3.330 -1.076 -7.268) 8.067 1.996 ( 0.949 -1.709 2.367) 3.070 2.014 ( 1.380 -5.867 0.537) 6.051 2.111 ( 0.228 -2.286 1.192) 2.588 2.353 ( 1.198 2.540 8.586) 9.034 2.458 ( 0.042 1.602 2.867) 3.285 2.754 ( 0.902 5.626 -0.427) 5.714 3.072 ( 2.392 0.045 0.881) 2.550 3.324 ( -4.556 -2.430 0.410) 5.179 3.950 ( -0.492 0.020 -4.599) 4.625 4.108 ( 0.246 0.153 3.629) 3.641 7.642 ( 0.774 -0.218 -0.270) 0.848 7.882 ( 0.682 0.132 -2.287) 2.390 9.225 ( -0.085 0.782 -8.670) 8.706 9.372 ( -3.254 -1.068 -9.861) 10.439 9.661 ( -0.160 -0.585 -1.252) 1.391 10.047 ( 5.303 0.206 14.765) 15.689 ======================= Grid point 24 (13/74) ======================= q-point: (-0.35 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -3.185 3.185 1.278) 4.682 1.207 ( 3.694 -3.694 6.794) 8.570 1.471 ( -0.030 0.030 -8.919) 8.919 1.643 ( 0.496 -0.496 -2.407) 2.507 1.696 ( -0.808 0.808 -8.255) 8.334 1.905 ( 2.790 -2.790 7.390) 8.377 1.992 ( 5.491 -5.491 -3.730) 8.615 2.092 ( -0.312 0.312 -0.344) 0.560 2.366 ( -0.161 0.161 13.112) 13.114 2.513 ( -2.600 2.600 1.136) 3.849 2.854 ( -2.236 2.236 -2.566) 4.073 3.096 ( -1.736 1.736 4.948) 5.524 3.225 ( 2.006 -2.006 -3.862) 4.792 3.945 ( -0.186 0.186 -4.474) 4.482 4.114 ( 0.108 -0.108 3.594) 3.597 7.647 ( 0.534 -0.534 -0.050) 0.756 7.891 ( 0.223 -0.223 -1.874) 1.900 9.235 ( -1.723 1.723 -16.099) 16.283 9.323 ( 0.672 -0.672 -3.127) 3.268 9.656 ( 0.229 -0.229 -0.275) 0.425 10.110 ( 2.804 -2.804 14.913) 15.431 ======================= Grid point 28 (14/74) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 9.892 5.002) 11.085 0.874 ( 0.000 6.910 9.067) 11.400 1.184 ( 0.000 2.526 13.167) 13.408 1.484 ( 0.000 6.043 11.666) 13.138 1.766 ( -0.000 -1.188 -2.132) 2.440 1.925 ( 0.000 2.169 2.629) 3.409 2.053 ( -0.000 0.545 -1.406) 1.508 2.140 ( -0.000 -1.128 0.653) 1.303 2.351 ( -0.000 3.614 -6.610) 7.533 2.657 ( 0.000 -1.410 1.207) 1.856 2.737 ( -0.000 -1.377 -12.835) 12.908 3.053 ( -0.000 0.969 -3.235) 3.377 3.451 ( -0.000 -3.581 -0.009) 3.581 3.863 ( 0.000 0.123 5.340) 5.342 4.169 ( -0.000 -0.270 -2.781) 2.794 7.619 ( 0.000 1.199 -0.255) 1.226 7.801 ( 0.000 0.809 3.658) 3.746 9.010 ( 0.000 -6.887 18.425) 19.670 9.312 ( 0.000 1.765 3.096) 3.563 9.633 ( 0.000 0.668 1.182) 1.358 10.189 ( -0.000 4.089 -10.992) 11.728 ======================= Grid point 29 (15/74) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.000 -1.901 -13.146) 13.283 0.760 ( -0.000 -4.569 -14.281) 14.994 1.113 ( -0.000 -4.941 -11.851) 12.840 1.354 ( -0.000 -5.452 -25.563) 26.138 1.763 ( 0.000 -0.616 5.464) 5.498 1.930 ( 0.000 1.056 0.887) 1.379 2.057 ( 0.000 0.863 3.028) 3.148 2.156 ( 0.000 0.840 0.181) 0.860 2.271 ( 0.000 -4.148 4.237) 5.930 2.688 ( -0.000 1.673 -1.509) 2.253 2.763 ( 0.000 0.943 13.601) 13.633 3.034 ( 0.000 -0.994 5.876) 5.960 3.485 ( -0.000 0.116 -0.636) 0.647 3.861 ( -0.000 -0.105 -6.697) 6.698 4.175 ( 0.000 0.282 2.670) 2.685 7.598 ( -0.000 -0.923 0.191) 0.943 7.788 ( -0.000 -0.494 -3.351) 3.387 9.106 ( -0.000 2.042 -6.120) 6.452 9.325 ( -0.000 2.685 -9.162) 9.547 9.653 ( -0.000 3.017 -5.676) 6.429 10.128 ( 0.000 -2.063 10.637) 10.835 ======================= Grid point 31 (16/74) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 3.289 4.699 2.572) 6.286 1.126 ( 3.028 12.090 0.849) 12.492 1.241 ( 1.164 2.583 8.290) 8.761 1.542 ( -1.470 1.199 5.318) 5.646 1.697 ( -2.431 -2.419 -0.822) 3.526 1.937 ( -5.455 4.898 4.270) 8.484 2.068 ( 0.123 -1.304 -1.115) 1.720 2.157 ( -0.311 -0.895 -2.140) 2.341 2.426 ( 3.951 2.771 -3.158) 5.767 2.602 ( -0.898 -0.130 -7.423) 7.479 2.771 ( 2.816 -0.114 -3.748) 4.689 3.084 ( 0.784 1.037 -0.180) 1.312 3.325 ( -2.419 -6.195 0.763) 6.695 3.867 ( 0.248 -0.039 3.985) 3.993 4.169 ( 0.245 0.084 -2.800) 2.812 7.640 ( -0.229 0.945 -0.166) 0.987 7.821 ( 0.223 0.742 4.043) 4.117 8.883 ( -0.171 -4.554 21.496) 21.973 9.346 ( -2.190 3.416 -1.218) 4.237 9.651 ( -0.753 1.367 -0.464) 1.628 10.293 ( 0.729 4.830 -11.146) 12.170 ======================= Grid point 32 (17/74) ======================= q-point: ( 0.29 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 2.138 -2.138 -1.950) 3.599 1.267 ( -0.528 0.528 11.124) 11.149 1.341 ( -4.247 4.247 -6.427) 8.797 1.525 ( -0.757 0.757 8.800) 8.865 1.629 ( -2.490 2.490 -0.699) 3.591 1.929 ( -4.264 4.264 2.741) 6.624 2.052 ( -1.556 1.556 -4.645) 5.140 2.087 ( 0.270 -0.270 -1.222) 1.280 2.532 ( 3.349 -3.349 -4.713) 6.682 2.613 ( 0.191 -0.191 -9.869) 9.873 2.805 ( 0.356 -0.356 2.269) 2.324 3.116 ( -0.240 0.240 4.435) 4.448 3.195 ( 1.531 -1.531 -1.596) 2.690 3.869 ( 0.208 -0.208 3.408) 3.421 4.174 ( 0.064 -0.064 -2.764) 2.765 7.647 ( -0.614 0.614 -0.121) 0.877 7.831 ( -0.202 0.202 4.236) 4.246 8.838 ( 1.619 -1.619 21.392) 21.514 9.357 ( -3.308 3.308 -2.120) 5.136 9.655 ( -1.211 1.211 -0.772) 1.878 10.357 ( -2.060 2.060 -11.143) 11.518 ======================= Grid point 34 (18/74) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 8.499 3.952 -3.616) 10.046 0.914 ( 8.033 4.424 -9.218) 13.003 1.199 ( 2.228 1.489 -12.545) 12.828 1.491 ( 3.971 0.540 -8.829) 9.696 1.754 ( -2.329 -1.101 1.331) 2.900 1.863 ( 1.509 -4.421 -3.516) 5.847 2.097 ( -1.453 1.795 1.986) 3.046 2.157 ( 1.141 1.808 1.756) 2.767 2.357 ( 3.656 1.205 3.339) 5.095 2.610 ( -1.149 -2.754 4.821) 5.670 2.780 ( -0.366 2.584 6.744) 7.232 3.066 ( 0.823 1.047 3.831) 4.056 3.429 ( -4.035 -2.308 -0.416) 4.667 3.866 ( 0.143 0.264 -5.053) 5.062 4.170 ( -0.130 0.095 2.818) 2.823 7.621 ( 0.935 0.162 0.295) 0.994 7.806 ( 0.749 0.408 -3.759) 3.854 8.990 ( -5.984 -1.932 -19.957) 20.924 9.293 ( 1.652 -1.455 -3.027) 3.743 9.630 ( 0.651 -0.279 -0.434) 0.831 10.207 ( 3.798 1.756 11.156) 11.915 ======================= Grid point 35 (19/74) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 3.619 5.485 -0.304) 6.578 1.196 ( 7.745 3.694 -2.562) 8.955 1.268 ( 1.374 1.209 -6.127) 6.394 1.506 ( 0.925 -2.032 -7.206) 7.544 1.625 ( -2.509 -4.599 -1.910) 5.576 1.850 ( 3.463 -2.661 -1.544) 4.632 2.060 ( -2.217 -1.944 5.790) 6.497 2.114 ( -1.930 -1.819 1.188) 2.905 2.541 ( 3.144 6.167 2.161) 7.251 2.594 ( 1.449 0.100 9.736) 9.843 2.811 ( -0.502 0.883 -0.224) 1.040 3.102 ( 0.826 1.019 -0.697) 1.486 3.265 ( -4.853 -3.164 -0.321) 5.802 3.872 ( -0.067 0.233 -3.621) 3.629 4.174 ( 0.072 0.251 2.875) 2.887 7.635 ( 0.552 -0.247 0.273) 0.663 7.825 ( 0.418 0.206 -4.162) 4.188 8.880 ( -2.694 -0.079 -22.274) 22.437 9.299 ( 2.282 -2.214 -0.275) 3.191 9.635 ( 0.749 -0.724 0.485) 1.149 10.309 ( 2.791 0.742 11.482) 11.840 ======================= Grid point 40 (20/74) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -3.820 3.820 8.363) 9.957 0.792 ( -4.162 4.162 15.083) 16.191 1.149 ( -2.749 2.749 12.441) 13.034 1.401 ( -4.338 4.338 19.753) 20.683 1.765 ( -0.255 0.255 -3.983) 3.999 1.891 ( 2.897 -2.897 0.545) 4.133 2.097 ( -2.470 2.470 -3.771) 5.141 2.141 ( 0.869 -0.869 -0.211) 1.246 2.297 ( -2.342 2.342 -3.939) 5.147 2.651 ( 2.694 -2.694 -1.858) 4.239 2.776 ( -0.746 0.746 -9.558) 9.617 3.048 ( -1.027 1.027 -5.959) 6.134 3.478 ( 1.089 -1.089 0.305) 1.570 3.863 ( -0.180 0.180 6.235) 6.241 4.173 ( 0.165 -0.165 -2.723) 2.733 7.605 ( -0.666 0.666 -0.263) 0.978 7.793 ( -0.482 0.482 3.472) 3.538 9.085 ( 2.774 -2.774 10.979) 11.658 9.296 ( 1.879 -1.879 8.896) 9.284 9.634 ( 1.122 -1.122 3.205) 3.576 10.149 ( -2.054 2.054 -10.843) 11.225 ======================= Grid point 41 (21/74) ======================= q-point: ( 0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 0.538 -0.059) 0.541 1.075 ( 0.000 8.107 -1.153) 8.189 1.448 ( 0.000 0.751 11.124) 11.149 1.618 ( 0.000 0.938 1.433) 1.713 1.772 ( 0.000 -3.164 6.844) 7.540 2.000 ( -0.000 1.037 -2.436) 2.648 2.079 ( -0.000 0.555 -4.256) 4.292 2.163 ( 0.000 3.251 3.281) 4.618 2.292 ( -0.000 2.193 -3.763) 4.355 2.463 ( -0.000 -2.829 -8.098) 8.578 2.686 ( 0.000 1.303 -0.760) 1.508 3.072 ( 0.000 2.325 -0.316) 2.346 3.348 ( -0.000 -4.424 -0.315) 4.435 3.950 ( 0.000 -0.535 4.662) 4.693 4.107 ( -0.000 0.262 -3.562) 3.571 7.644 ( 0.000 0.891 0.207) 0.915 7.881 ( 0.000 0.796 2.435) 2.562 9.217 ( 0.000 -0.388 8.971) 8.980 9.383 ( 0.000 -3.259 8.306) 8.922 9.668 ( 0.000 -0.490 1.132) 1.234 10.045 ( -0.000 6.126 -14.260) 15.520 ======================= Grid point 42 (22/74) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -0.000 0.000 -20.249) 20.249 0.404 ( -0.000 0.000 -18.617) 18.617 0.660 ( -0.000 0.000 -33.443) 33.443 0.867 ( -0.000 0.000 -9.299) 9.299 1.898 ( 0.000 -0.000 7.381) 7.381 1.989 ( 0.000 -0.000 3.732) 3.732 2.098 ( -0.000 0.000 -0.257) 0.257 2.130 ( -0.000 0.000 -5.087) 5.087 2.273 ( 0.000 -0.000 2.981) 2.981 2.699 ( -0.000 0.000 -0.395) 0.395 3.028 ( 0.000 -0.000 12.406) 12.406 3.157 ( 0.000 -0.000 7.833) 7.833 3.415 ( -0.000 0.000 -4.872) 4.872 3.713 ( -0.000 0.000 -7.875) 7.875 4.214 ( 0.000 -0.000 1.270) 1.270 7.609 ( 0.000 -0.000 2.154) 2.154 7.723 ( -0.000 0.000 -3.226) 3.226 9.103 ( 0.000 -0.000 0.590) 0.590 9.240 ( -0.000 0.000 -5.999) 5.999 9.586 ( -0.000 0.000 -4.369) 4.369 10.256 ( 0.000 -0.000 5.297) 5.297 ======================= Grid point 43 (23/74) ======================= q-point: (-0.06 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 6.331 6.331 -14.334) 16.901 0.598 ( 10.202 10.202 -6.989) 16.031 0.902 ( 4.071 4.071 -11.956) 13.270 1.047 ( 11.973 11.973 -15.721) 23.105 1.870 ( -2.681 -2.681 3.975) 5.493 1.903 ( -3.662 -3.662 3.315) 6.148 2.100 ( -0.543 -0.543 -3.867) 3.943 2.160 ( 3.074 3.074 2.938) 5.246 2.357 ( 1.579 1.579 1.998) 2.997 2.627 ( -0.387 -0.387 -2.676) 2.731 3.006 ( -1.104 -1.104 12.461) 12.559 3.180 ( -0.224 -0.224 6.912) 6.919 3.463 ( -1.569 -1.569 -0.488) 2.272 3.746 ( 1.461 1.461 -5.628) 5.995 4.212 ( -0.049 -0.049 1.411) 1.413 7.627 ( 0.568 0.568 2.058) 2.209 7.728 ( 0.226 0.226 -3.364) 3.380 8.714 ( -8.584 -8.584 -26.517) 29.164 9.201 ( 1.081 1.081 -2.574) 2.994 9.634 ( 1.183 1.183 2.516) 3.022 10.304 ( 2.368 2.368 5.664) 6.580 ======================= Grid point 44 (24/74) ======================= q-point: ( 0.44 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 2.791 -2.130 -2.156) 4.120 1.260 ( -1.399 8.945 -6.612) 11.211 1.462 ( 0.629 0.215 8.873) 8.898 1.639 ( 0.109 0.535 2.727) 2.781 1.702 ( -0.757 -1.478 5.331) 5.583 1.982 ( -3.562 -0.980 -6.165) 7.187 2.063 ( -1.180 1.966 0.591) 2.368 2.138 ( -5.531 3.078 2.461) 6.791 2.347 ( 1.938 -1.837 -9.549) 9.915 2.450 ( 3.168 -0.880 -2.782) 4.307 2.781 ( 4.235 1.460 -0.582) 4.517 3.072 ( 0.467 -2.743 -3.885) 4.778 3.274 ( -2.149 0.169 4.810) 5.271 3.943 ( 0.050 -0.200 4.531) 4.536 4.116 ( -0.032 0.464 -3.396) 3.428 7.656 ( -0.363 0.669 -0.245) 0.800 7.894 ( -0.081 0.486 1.902) 1.965 9.203 ( 1.191 -1.693 17.835) 17.954 9.342 ( -0.866 -0.134 -0.735) 1.144 9.659 ( -0.139 -0.230 -1.055) 1.089 10.156 ( -1.721 5.529 -13.784) 14.951 ======================= Grid point 46 (25/74) ======================= q-point: (-0.06 -0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 9.221 9.221 -8.561) 15.599 0.951 ( 6.221 6.221 -8.968) 12.563 1.143 ( 8.041 8.041 3.261) 11.829 1.407 ( 4.196 4.196 -5.016) 7.769 1.650 ( -6.112 -6.112 -3.280) 9.245 1.834 ( -1.082 -1.082 3.827) 4.122 2.075 ( -0.496 -0.496 -3.390) 3.462 2.266 ( -2.481 -2.481 4.565) 5.757 2.411 ( 6.729 6.729 -0.900) 9.559 2.696 ( 2.906 2.906 3.993) 5.730 2.943 ( -2.180 -2.180 9.052) 9.562 3.140 ( -2.308 -2.308 2.635) 4.194 3.304 ( -4.799 -4.799 -4.867) 8.351 3.803 ( 1.183 1.183 -2.793) 3.256 4.215 ( 0.191 0.191 1.601) 1.624 7.643 ( 0.233 0.233 1.421) 1.459 7.738 ( 0.241 0.241 -3.865) 3.880 8.537 ( -1.948 -1.948 -18.380) 18.585 9.234 ( 0.372 0.372 -2.256) 2.317 9.664 ( 0.249 0.249 2.861) 2.882 10.418 ( 2.933 2.933 6.057) 7.341 ======================= Grid point 47 (26/74) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 0.000 -8.953) 8.953 1.152 ( 0.000 0.000 -4.591) 4.591 1.318 ( 0.000 0.000 -5.258) 5.258 1.358 ( 0.000 0.000 7.819) 7.819 1.547 ( 0.000 0.000 -1.222) 1.222 1.826 ( 0.000 0.000 -0.378) 0.378 2.068 ( 0.000 0.000 -2.246) 2.246 2.156 ( 0.000 0.000 4.850) 4.850 2.731 ( 0.000 0.000 3.140) 3.140 2.736 ( -0.000 -0.000 7.215) 7.215 2.818 ( 0.000 0.000 4.650) 4.650 3.032 ( -0.000 -0.000 -5.703) 5.703 3.215 ( 0.000 0.000 -2.302) 2.302 3.828 ( 0.000 0.000 -1.603) 1.603 4.220 ( 0.000 0.000 1.621) 1.621 7.647 ( 0.000 0.000 1.229) 1.229 7.744 ( 0.000 0.000 -4.186) 4.186 8.504 ( 0.000 0.000 -15.748) 15.748 9.238 ( 0.000 0.000 -2.483) 2.483 9.664 ( 0.000 0.000 2.740) 2.740 10.486 ( 0.000 0.000 6.165) 6.165 ======================= Grid point 50 (27/74) ======================= q-point: ( 0.44 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -4.211 0.998 2.944) 5.234 1.072 ( -0.772 4.699 5.748) 7.465 1.395 ( -3.307 -0.861 8.201) 8.885 1.614 ( 1.068 -0.519 4.191) 4.356 1.821 ( 2.944 -0.323 8.115) 8.638 1.939 ( -2.872 -4.127 3.435) 6.089 2.032 ( 1.212 -0.120 -5.489) 5.623 2.099 ( -1.303 -1.052 -2.665) 3.148 2.301 ( -3.666 4.665 -3.371) 6.824 2.467 ( 1.381 -2.538 -6.592) 7.197 2.744 ( -0.434 4.579 0.636) 4.644 3.013 ( -2.950 0.292 -1.556) 3.348 3.412 ( 3.783 -2.055 -2.031) 4.760 3.961 ( 0.565 -0.138 4.853) 4.887 4.107 ( 0.102 0.045 -3.808) 3.810 7.627 ( -0.690 0.085 0.831) 1.084 7.868 ( -0.721 0.338 2.720) 2.834 9.211 ( -1.141 0.575 3.775) 3.986 9.447 ( 3.195 -1.055 12.313) 12.764 9.683 ( 2.670 -1.787 5.749) 6.586 9.957 ( -3.760 1.374 -15.212) 15.730 ======================= Grid point 54 (28/74) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.000 -2.057 -0.621) 2.149 1.142 ( -0.000 6.039 -6.989) 9.236 1.527 ( -0.000 -2.892 -2.405) 3.761 1.659 ( 0.000 1.707 -0.334) 1.740 1.870 ( 0.000 -3.570 10.084) 10.697 1.936 ( -0.000 -0.992 -0.797) 1.273 2.030 ( -0.000 3.035 -6.809) 7.455 2.177 ( -0.000 -2.157 -3.406) 4.032 2.240 ( -0.000 0.673 -2.580) 2.667 2.395 ( 0.000 -0.178 2.747) 2.753 2.695 ( 0.000 1.681 -1.165) 2.045 3.019 ( -0.000 -4.201 -1.681) 4.525 3.378 ( 0.000 2.657 3.682) 4.540 4.028 ( 0.000 0.016 4.368) 4.368 4.047 ( -0.000 0.763 -3.981) 4.054 7.646 ( -0.000 -0.036 -1.042) 1.043 7.903 ( -0.000 -0.125 -0.979) 0.986 9.252 ( -0.000 -0.258 -2.302) 2.317 9.549 ( 0.000 -1.087 6.186) 6.281 9.659 ( 0.000 -3.682 7.886) 8.704 9.917 ( -0.000 7.291 -13.327) 15.190 ======================= Grid point 55 (29/74) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 15.830 -0.000) 15.830 0.376 ( 0.000 17.933 -0.000) 17.933 0.539 ( 0.000 26.621 -0.000) 26.621 0.809 ( 0.000 6.872 -0.000) 6.872 1.990 ( -0.000 -4.580 0.000) 4.580 2.017 ( -0.000 -0.683 0.000) 0.683 2.061 ( -0.000 -0.067 0.000) 0.067 2.072 ( -0.000 -4.012 0.000) 4.012 2.384 ( 0.000 5.924 -0.000) 5.924 2.566 ( 0.000 0.808 -0.000) 0.808 3.168 ( -0.000 -0.165 0.000) 0.165 3.274 ( -0.000 -2.585 0.000) 2.585 3.460 ( -0.000 -7.868 0.000) 7.868 3.704 ( 0.000 4.144 -0.000) 4.144 4.225 ( -0.000 -0.063 0.000) 0.063 7.665 ( 0.000 0.263 -0.000) 0.263 7.678 ( 0.000 0.151 -0.000) 0.151 8.345 ( -0.000 -0.042 0.000) 0.042 9.176 ( 0.000 3.203 -0.000) 3.203 9.659 ( 0.000 0.790 -0.000) 0.790 10.332 ( 0.000 2.579 -0.000) 2.579 ======================= Grid point 56 (30/74) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 1.911 14.864 -0.000) 14.986 0.736 ( 4.689 10.849 -0.000) 11.819 1.063 ( 5.417 12.123 -0.000) 13.278 1.144 ( 9.585 16.479 -0.000) 19.064 1.773 ( -7.700 -5.296 -0.000) 9.346 1.953 ( -2.972 -3.046 0.000) 4.256 2.006 ( 0.669 -0.382 0.000) 0.770 2.206 ( 8.907 -0.527 0.000) 8.922 2.427 ( -4.910 3.711 -0.000) 6.155 2.647 ( 4.282 3.424 0.000) 5.483 3.128 ( -1.993 -4.701 0.000) 5.106 3.189 ( -1.137 -0.244 -0.000) 1.163 3.314 ( -0.865 -10.282 0.000) 10.319 3.754 ( -0.288 3.139 -0.000) 3.152 4.226 ( 0.186 0.030 0.000) 0.189 7.670 ( -0.062 0.291 -0.000) 0.298 7.684 ( 0.187 0.216 -0.000) 0.286 8.345 ( 0.033 -0.019 0.000) 0.038 9.236 ( -2.404 4.644 -0.000) 5.230 9.690 ( 0.629 0.888 -0.000) 1.088 10.425 ( 2.035 4.136 -0.000) 4.609 ======================= Grid point 57 (31/74) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 1.234 -1.234 -0.959) 1.991 1.239 ( -2.874 2.874 -9.416) 10.256 1.475 ( 0.566 -0.566 -5.358) 5.417 1.681 ( -0.318 0.318 -0.657) 0.797 1.822 ( 1.594 -1.594 10.408) 10.649 1.906 ( 0.119 -0.119 1.595) 1.604 2.069 ( 1.317 -1.317 -7.327) 7.560 2.142 ( -2.622 2.622 -5.166) 6.358 2.244 ( -0.931 0.931 -1.895) 2.307 2.395 ( 0.956 -0.956 2.314) 2.680 2.752 ( 1.208 -1.208 -2.156) 2.750 2.952 ( 2.102 -2.102 -0.776) 3.073 3.406 ( -1.829 1.829 4.328) 5.042 4.030 ( -0.134 0.134 4.607) 4.611 4.057 ( -0.439 0.439 -4.038) 4.085 7.645 ( -0.005 0.005 -1.575) 1.575 7.901 ( 0.086 -0.086 -1.473) 1.478 9.249 ( 0.261 -0.261 -3.561) 3.580 9.542 ( 0.823 -0.823 9.562) 9.633 9.615 ( 1.863 -1.863 5.346) 5.960 10.001 ( -4.643 4.643 -13.478) 14.992 ======================= Grid point 59 (32/74) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 3.383 7.029 -0.000) 7.800 1.004 ( 5.114 10.403 -0.000) 11.592 1.315 ( -1.086 -1.125 0.000) 1.563 1.444 ( 2.892 3.485 -0.000) 4.529 1.578 ( -7.334 5.677 -0.000) 9.275 1.838 ( -1.874 -1.918 0.000) 2.682 2.026 ( 1.526 -0.516 0.000) 1.611 2.235 ( -2.161 -2.759 0.000) 3.505 2.583 ( 9.042 8.982 0.000) 12.745 2.816 ( 4.925 3.581 0.000) 6.089 2.975 ( -3.684 -7.335 0.000) 8.208 3.003 ( -6.338 -8.581 0.000) 10.667 3.185 ( -0.476 -0.387 -0.000) 0.613 3.804 ( 0.688 0.919 -0.000) 1.148 4.233 ( 0.294 0.023 0.000) 0.294 7.672 ( -0.163 0.174 -0.000) 0.238 7.690 ( 0.050 0.129 -0.000) 0.139 8.346 ( 0.059 -0.004 0.000) 0.059 9.255 ( -4.283 4.359 -0.000) 6.111 9.703 ( -0.585 0.530 -0.000) 0.789 10.534 ( 0.960 2.717 -0.000) 2.882 ======================= Grid point 61 (33/74) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 3.338 -0.000) 3.338 1.073 ( 0.000 0.756 -0.000) 0.756 1.573 ( 0.000 0.541 -0.000) 0.541 1.614 ( 0.000 -1.183 -0.000) 1.183 1.888 ( 0.000 -3.397 0.000) 3.397 1.905 ( 0.000 -2.665 -0.000) 2.665 2.024 ( 0.000 2.591 0.000) 2.591 2.164 ( 0.000 -4.530 -0.000) 4.530 2.170 ( -0.000 -3.181 0.000) 3.181 2.452 ( 0.000 4.344 -0.000) 4.344 2.760 ( 0.000 7.274 -0.000) 7.274 3.061 ( 0.000 -0.678 -0.000) 0.678 3.319 ( 0.000 -2.610 -0.000) 2.610 4.032 ( -0.000 0.088 -0.000) 0.088 4.036 ( 0.000 -0.019 0.000) 0.019 7.645 ( 0.000 -0.132 -0.000) 0.132 7.904 ( 0.000 -0.051 -0.000) 0.051 9.257 ( 0.000 0.226 0.000) 0.226 9.581 ( 0.000 1.778 0.000) 1.778 9.719 ( 0.000 -0.163 0.000) 0.163 9.796 ( -0.000 -1.688 -0.000) 1.688 ======================= Grid point 63 (34/74) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -3.209 3.209 4.125) 6.133 1.146 ( 1.680 -1.680 -0.965) 2.564 1.532 ( -2.462 2.462 4.160) 5.425 1.649 ( 1.076 -1.076 1.278) 1.987 1.838 ( 1.524 -1.524 -6.598) 6.941 1.849 ( 3.023 -3.023 -1.702) 4.602 2.066 ( 0.063 -0.063 -0.423) 0.433 2.097 ( 0.472 -0.472 13.421) 13.437 2.148 ( 2.584 -2.584 -8.301) 9.070 2.498 ( -3.124 3.124 0.983) 4.526 2.879 ( -4.694 4.694 1.008) 6.714 3.016 ( -1.078 1.078 1.957) 2.481 3.295 ( 3.748 -3.748 -3.465) 6.332 4.030 ( -0.154 0.154 -4.318) 4.323 4.041 ( 0.292 -0.292 4.114) 4.135 7.643 ( 0.091 -0.091 0.522) 0.537 7.903 ( 0.009 -0.009 0.475) 0.476 9.260 ( -0.231 0.231 1.283) 1.324 9.604 ( -1.989 1.989 -3.846) 4.765 9.683 ( -1.428 1.428 -11.473) 11.650 9.816 ( 4.078 -4.078 14.952) 16.026 ======================= Grid point 68 (35/74) ======================= q-point: (-0.27 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.000 -0.083 -5.246) 5.247 1.024 ( -0.000 1.041 -13.701) 13.740 1.320 ( -0.000 -4.560 -9.904) 10.903 1.652 ( -0.000 1.472 -2.322) 2.749 1.847 ( -0.000 -0.319 -15.833) 15.836 1.949 ( -0.000 -1.124 -3.288) 3.475 1.980 ( 0.000 -1.043 3.961) 4.096 2.058 ( 0.000 -3.563 8.045) 8.798 2.234 ( 0.000 0.812 0.543) 0.977 2.537 ( 0.000 0.752 10.031) 10.060 2.707 ( 0.000 1.226 -0.835) 1.483 2.955 ( 0.000 -2.279 2.600) 3.457 3.478 ( 0.000 1.287 1.536) 2.004 3.974 ( -0.000 0.450 -5.310) 5.329 4.113 ( 0.000 0.325 3.881) 3.895 7.612 ( -0.000 -0.589 -1.513) 1.624 7.851 ( -0.000 -0.526 -3.206) 3.249 9.180 ( -0.000 -1.087 -3.184) 3.365 9.474 ( -0.000 -0.312 -6.245) 6.253 9.818 ( -0.000 6.100 -10.924) 12.512 9.885 ( 0.000 -1.889 14.912) 15.031 ======================= Grid point 69 (36/74) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 11.399 8.211) 14.048 0.748 ( 0.000 14.925 4.569) 15.609 0.982 ( 0.000 8.529 5.576) 10.190 1.232 ( 0.000 15.665 13.631) 20.765 1.841 ( -0.000 -3.953 -3.737) 5.440 1.921 ( -0.000 -1.287 -2.501) 2.813 2.062 ( 0.000 0.219 0.289) 0.363 2.099 ( 0.000 -1.826 3.488) 3.937 2.454 ( -0.000 4.899 -4.045) 6.353 2.617 ( 0.000 -0.040 2.429) 2.430 2.997 ( -0.000 -2.472 -14.020) 14.236 3.117 ( -0.000 -2.813 -3.033) 4.136 3.416 ( 0.000 -4.948 4.527) 6.706 3.782 ( 0.000 1.950 2.540) 3.202 4.209 ( -0.000 -0.138 -1.513) 1.519 7.638 ( -0.000 0.807 -1.632) 1.821 7.733 ( 0.000 0.435 3.492) 3.519 8.601 ( 0.000 -6.866 22.259) 23.294 9.280 ( 0.000 5.368 1.088) 5.477 9.649 ( -0.000 1.714 -2.316) 2.882 10.348 ( -0.000 4.402 -5.820) 7.297 ======================= Grid point 70 (37/74) ======================= q-point: ( 0.23 -0.10 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 2.246 10.418 5.104) 11.817 1.005 ( 2.283 7.268 6.573) 10.062 1.247 ( 2.833 12.734 -4.021) 13.651 1.443 ( -0.400 2.201 4.781) 5.279 1.733 ( -5.191 -0.044 -1.410) 5.379 1.877 ( -3.801 2.608 0.992) 4.715 2.044 ( 0.500 -2.204 3.295) 3.995 2.184 ( 5.014 -0.126 -1.163) 5.149 2.489 ( -0.866 4.129 -2.481) 4.894 2.682 ( 3.704 1.820 -2.689) 4.926 2.912 ( -1.064 -4.197 -9.198) 10.167 3.079 ( 0.444 -3.700 0.377) 3.745 3.278 ( -2.359 -5.133 4.417) 7.171 3.811 ( 0.331 0.789 1.847) 2.036 4.211 ( 0.282 0.030 -1.596) 1.621 7.651 ( -0.091 0.547 -1.054) 1.191 7.742 ( 0.033 0.432 3.920) 3.944 8.511 ( -0.245 -2.259 16.290) 16.447 9.357 ( -4.011 6.163 0.107) 7.354 9.682 ( -0.276 1.364 -2.348) 2.730 10.456 ( 0.890 4.702 -6.018) 7.688 ======================= Grid point 73 (38/74) ======================= q-point: ( 0.23 -0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -1.723 1.723 6.813) 7.236 1.144 ( -0.203 0.203 -2.087) 2.107 1.338 ( -2.381 2.381 7.241) 7.986 1.477 ( -3.255 3.255 -4.121) 6.179 1.669 ( -4.407 4.407 -3.325) 7.063 1.873 ( -2.980 2.980 3.388) 5.408 2.029 ( 1.764 -1.764 2.569) 3.581 2.178 ( -1.258 1.258 -4.260) 4.617 2.637 ( 3.120 -3.120 -5.875) 7.347 2.774 ( -0.754 0.754 -3.236) 3.407 2.788 ( 1.856 -1.856 -4.177) 4.933 3.005 ( 1.112 -1.112 6.766) 6.947 3.202 ( 0.582 -0.582 1.027) 1.316 3.823 ( 0.187 -0.187 1.474) 1.498 4.216 ( 0.161 -0.161 -1.567) 1.583 7.655 ( -0.320 0.320 -0.857) 0.969 7.748 ( -0.190 0.190 4.203) 4.212 8.488 ( 0.607 -0.607 14.408) 14.434 9.375 ( -5.856 5.856 0.057) 8.281 9.690 ( -1.126 1.126 -2.458) 2.929 10.520 ( -1.755 1.755 -6.005) 6.498 ======================= Grid point 76 (39/74) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 4.479 1.703 1.092) 4.915 1.175 ( -0.870 4.172 3.727) 5.662 1.444 ( 3.009 -0.349 -9.560) 10.028 1.619 ( 0.938 1.489 -3.302) 3.741 1.740 ( -3.334 -0.663 -9.077) 9.693 1.877 ( 2.216 -6.276 0.405) 6.668 1.928 ( -1.326 -4.865 3.351) 6.054 2.101 ( -0.275 0.474 0.822) 0.988 2.362 ( 0.329 -0.321 13.371) 13.379 2.531 ( 1.153 3.922 0.167) 4.091 2.862 ( 0.957 4.441 -4.200) 6.187 3.085 ( 2.844 1.860 2.335) 4.123 3.254 ( -4.621 -4.549 0.981) 6.558 3.950 ( -0.315 0.010 -4.493) 4.504 4.112 ( 0.163 0.156 3.765) 3.772 7.637 ( 0.449 -0.220 -0.399) 0.640 7.885 ( 0.385 0.119 -2.005) 2.045 9.248 ( 0.641 1.486 -6.694) 6.886 9.342 ( -2.755 -1.933 -14.226) 14.619 9.651 ( 0.193 -0.404 -1.522) 1.587 10.052 ( 3.051 0.233 15.731) 16.026 ======================= Grid point 81 (40/74) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -0.000 0.000 -18.779) 18.779 0.714 ( -0.000 0.000 -13.748) 13.748 1.038 ( -0.000 0.000 -12.096) 12.096 1.303 ( -0.000 0.000 -30.683) 30.683 1.756 ( 0.000 -0.000 7.020) 7.020 1.939 ( 0.000 -0.000 1.365) 1.365 2.068 ( 0.000 -0.000 3.396) 3.396 2.182 ( 0.000 -0.000 6.922) 6.922 2.209 ( -0.000 0.000 -3.182) 3.182 2.708 ( -0.000 0.000 -0.541) 0.541 2.772 ( 0.000 -0.000 13.662) 13.662 3.021 ( 0.000 -0.000 6.244) 6.244 3.480 ( -0.000 0.000 -1.998) 1.998 3.860 ( -0.000 0.000 -7.218) 7.218 4.178 ( 0.000 -0.000 2.608) 2.608 7.588 ( 0.000 -0.000 0.068) 0.068 7.783 ( -0.000 0.000 -3.224) 3.224 9.118 ( -0.000 0.000 -1.990) 1.990 9.358 ( -0.000 0.000 -6.263) 6.263 9.705 ( -0.000 0.000 -8.196) 8.196 10.108 ( 0.000 -0.000 10.433) 10.433 ======================= Grid point 82 (41/74) ======================= q-point: ( 0.37 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 4.827 2.287) 5.341 1.094 ( 0.000 13.592 0.892) 13.621 1.229 ( 0.000 2.722 9.078) 9.478 1.557 ( 0.000 1.446 5.175) 5.373 1.721 ( -0.000 -2.256 -1.413) 2.662 2.007 ( 0.000 3.672 2.247) 4.305 2.089 ( 0.000 4.105 2.116) 4.618 2.114 ( 0.000 -1.253 1.542) 1.987 2.398 ( -0.000 0.792 -7.371) 7.414 2.619 ( -0.000 -2.767 -4.120) 4.962 2.732 ( -0.000 1.219 -7.024) 7.130 3.075 ( 0.000 1.273 0.138) 1.280 3.350 ( -0.000 -6.363 0.568) 6.388 3.864 ( 0.000 0.002 4.139) 4.139 4.166 ( -0.000 0.073 -2.764) 2.765 7.642 ( 0.000 1.087 -0.102) 1.091 7.818 ( 0.000 0.866 3.977) 4.070 8.885 ( 0.000 -5.225 21.132) 21.769 9.370 ( 0.000 3.633 -2.148) 4.220 9.659 ( 0.000 1.628 -0.320) 1.660 10.285 ( -0.000 5.576 -10.983) 12.317 ======================= Grid point 83 (42/74) ======================= q-point: ( 0.37 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 2.050 0.651 -2.929) 3.634 1.265 ( 0.437 2.965 10.305) 10.732 1.385 ( -0.644 10.300 -6.201) 12.039 1.540 ( -0.767 -1.175 6.619) 6.766 1.680 ( -2.037 0.618 -1.736) 2.747 2.020 ( -4.264 2.857 2.137) 5.560 2.054 ( -0.154 -0.288 1.828) 1.857 2.152 ( -4.737 1.743 -3.763) 6.296 2.439 ( 5.184 -1.784 -4.198) 6.905 2.588 ( 2.139 -1.460 -8.484) 8.870 2.788 ( 1.129 1.568 -0.603) 2.024 3.108 ( 0.597 1.317 2.446) 2.841 3.204 ( -1.424 -5.431 0.958) 5.696 3.866 ( 0.160 -0.108 3.518) 3.524 4.173 ( 0.105 0.243 -2.625) 2.639 7.657 ( -0.393 0.756 0.063) 0.855 7.834 ( -0.049 0.564 4.221) 4.259 8.816 ( 0.669 -2.372 20.618) 20.764 9.415 ( -2.349 3.346 -4.589) 6.146 9.679 ( -1.020 1.336 -1.233) 2.084 10.388 ( -1.045 4.601 -10.614) 11.616 ======================= Grid point 85 (43/74) ======================= q-point: (-0.13 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 6.836 6.836 -1.945) 9.862 1.038 ( 7.614 7.614 -6.300) 12.475 1.236 ( 2.037 2.037 -10.535) 10.922 1.498 ( 0.129 0.129 -5.251) 5.254 1.704 ( -4.361 -4.361 -2.136) 6.527 1.810 ( 0.064 0.064 -1.959) 1.961 2.099 ( -1.157 -1.157 1.865) 2.481 2.159 ( -2.066 -2.066 5.647) 6.358 2.432 ( 6.152 6.152 -1.142) 8.775 2.581 ( -0.199 -0.199 8.660) 8.665 2.814 ( 0.654 0.654 3.183) 3.314 3.086 ( 0.884 0.884 2.977) 3.228 3.361 ( -4.441 -4.441 -1.051) 6.368 3.871 ( 0.187 0.187 -4.306) 4.314 4.172 ( 0.143 0.143 2.883) 2.890 7.626 ( 0.339 0.339 0.332) 0.583 7.816 ( 0.546 0.546 -3.977) 4.052 8.939 ( -3.076 -3.076 -22.125) 22.548 9.275 ( 0.029 0.029 -1.985) 1.986 9.627 ( 0.100 0.100 0.324) 0.353 10.253 ( 2.775 2.775 11.429) 12.084 ======================= Grid point 88 (44/74) ======================= q-point: (-0.13 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 0.000 5.393) 5.393 1.252 ( 0.000 0.000 -10.699) 10.699 1.272 ( 0.000 0.000 -0.194) 0.194 1.477 ( 0.000 0.000 -11.872) 11.872 1.565 ( 0.000 0.000 -1.910) 1.910 1.830 ( 0.000 0.000 0.053) 0.053 2.023 ( 0.000 0.000 8.864) 8.864 2.104 ( 0.000 0.000 -1.107) 1.107 2.589 ( 0.000 0.000 10.673) 10.673 2.622 ( 0.000 0.000 4.408) 4.408 2.812 ( 0.000 0.000 -3.161) 3.161 3.116 ( 0.000 0.000 -3.154) 3.154 3.227 ( 0.000 0.000 1.489) 1.489 3.875 ( 0.000 0.000 -3.414) 3.414 4.177 ( 0.000 0.000 2.915) 2.915 7.632 ( 0.000 0.000 0.316) 0.316 7.828 ( 0.000 0.000 -4.215) 4.215 8.880 ( 0.000 0.000 -22.706) 22.706 9.275 ( 0.000 0.000 -0.846) 0.846 9.627 ( 0.000 0.000 0.382) 0.382 10.317 ( 0.000 0.000 11.655) 11.655 ======================= Grid point 95 (45/74) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.000 -1.512 -2.346) 2.791 1.271 ( 0.000 10.525 -6.600) 12.423 1.454 ( 0.000 0.564 9.256) 9.274 1.640 ( 0.000 0.300 2.805) 2.821 1.712 ( 0.000 -2.282 4.475) 5.023 2.010 ( -0.000 -0.883 -5.064) 5.140 2.086 ( 0.000 1.352 -0.692) 1.519 2.217 ( 0.000 1.463 0.214) 1.479 2.311 ( -0.000 -0.100 -3.119) 3.120 2.413 ( -0.000 -1.897 -5.794) 6.097 2.731 ( 0.000 3.074 -2.363) 3.877 3.069 ( -0.000 -3.172 -3.301) 4.578 3.296 ( 0.000 -0.140 4.859) 4.861 3.943 ( 0.000 -0.174 4.571) 4.574 4.116 ( -0.000 0.626 -3.308) 3.367 7.660 ( 0.000 0.697 -0.358) 0.784 7.894 ( 0.000 0.591 1.940) 2.028 9.192 ( 0.000 -1.707 17.813) 17.894 9.351 ( -0.000 -0.322 -1.650) 1.681 9.661 ( -0.000 -0.504 -1.658) 1.733 10.174 ( -0.000 6.635 -13.252) 14.821 ======================= Grid point 96 (46/74) ======================= q-point: (-0.48 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 1.814 -1.814 -2.987) 3.938 1.399 ( -4.026 4.026 -6.168) 8.394 1.482 ( -2.282 2.282 4.088) 5.209 1.612 ( 1.645 -1.645 6.094) 6.523 1.705 ( -0.232 0.232 1.746) 1.776 1.964 ( 0.729 -0.729 -6.659) 6.739 2.105 ( -2.489 2.489 1.716) 3.916 2.210 ( -3.115 3.115 -0.289) 4.414 2.295 ( 2.410 -2.410 -4.804) 5.890 2.425 ( 1.725 -1.725 -4.225) 4.879 2.799 ( -0.224 0.224 -1.998) 2.024 3.005 ( 2.954 -2.954 -4.851) 6.402 3.301 ( -1.603 1.603 6.827) 7.194 3.942 ( -0.015 0.015 4.615) 4.615 4.124 ( -0.351 0.351 -3.204) 3.242 7.667 ( -0.381 0.381 -0.594) 0.802 7.901 ( -0.246 0.246 1.631) 1.668 9.175 ( 0.989 -0.989 20.389) 20.436 9.348 ( -0.409 0.409 -5.036) 5.069 9.653 ( 0.352 -0.352 -2.818) 2.861 10.250 ( -3.633 3.633 -12.634) 13.639 ======================= Grid point 103 (47/74) ======================= q-point: ( 0.52 -0.15 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -3.947 3.947 0.734) 5.630 1.161 ( -3.164 3.164 2.167) 4.972 1.391 ( -1.189 1.189 7.663) 7.845 1.611 ( -0.170 0.170 4.374) 4.381 1.810 ( 2.063 -2.063 10.593) 10.988 1.857 ( 2.128 -2.128 1.888) 3.552 1.992 ( 3.609 -3.609 -7.214) 8.837 2.098 ( -0.486 0.486 -1.941) 2.059 2.358 ( -0.534 0.534 -11.665) 11.689 2.475 ( -3.390 3.390 0.904) 4.878 2.824 ( -3.058 3.058 3.122) 5.334 3.032 ( -1.905 1.905 -2.507) 3.680 3.349 ( 4.298 -4.298 -2.050) 6.415 3.957 ( 0.292 -0.292 4.631) 4.650 4.109 ( -0.126 0.126 -3.828) 3.832 7.630 ( -0.243 0.243 0.672) 0.755 7.876 ( -0.465 0.465 2.336) 2.427 9.228 ( -1.060 1.060 4.118) 4.382 9.406 ( 3.096 -3.096 15.964) 16.553 9.654 ( 0.777 -0.777 3.060) 3.251 9.996 ( -2.526 2.526 -15.761) 16.161 ======================= Grid point 106 (48/74) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 13.830 -0.000) 13.830 0.686 ( 0.000 13.654 -0.000) 13.654 1.010 ( 0.000 13.162 -0.000) 13.162 1.025 ( 0.000 22.106 -0.000) 22.106 1.872 ( -0.000 -5.898 0.000) 5.898 1.998 ( -0.000 -1.359 0.000) 1.359 2.016 ( -0.000 -2.317 0.000) 2.317 2.062 ( 0.000 0.235 -0.000) 0.235 2.496 ( 0.000 5.221 -0.000) 5.221 2.587 ( 0.000 1.329 -0.000) 1.329 3.144 ( -0.000 -3.238 0.000) 3.238 3.218 ( -0.000 -2.083 0.000) 2.083 3.293 ( -0.000 -9.015 0.000) 9.015 3.767 ( 0.000 2.252 -0.000) 2.252 4.224 ( -0.000 -0.060 0.000) 0.060 7.671 ( 0.000 0.412 -0.000) 0.412 7.682 ( 0.000 0.230 -0.000) 0.230 8.344 ( -0.000 -0.044 0.000) 0.044 9.269 ( 0.000 6.115 -0.000) 6.115 9.681 ( 0.000 1.289 -0.000) 1.289 10.403 ( 0.000 4.567 -0.000) 4.567 ======================= Grid point 107 (49/74) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.000 -1.028 -0.068) 1.030 1.263 ( -0.000 5.522 -11.512) 12.767 1.478 ( -0.000 -1.767 -6.180) 6.427 1.680 ( -0.000 0.383 -0.636) 0.742 1.806 ( 0.000 -2.637 11.036) 11.347 1.905 ( 0.000 -1.879 1.934) 2.696 2.048 ( -0.000 -1.047 -7.650) 7.721 2.179 ( -0.000 2.501 -4.229) 4.913 2.248 ( -0.000 -0.001 -6.949) 6.949 2.389 ( 0.000 -0.416 5.781) 5.796 2.734 ( -0.000 2.089 -2.550) 3.297 2.933 ( -0.000 -3.979 -0.266) 3.988 3.424 ( 0.000 1.691 4.227) 4.553 4.032 ( 0.000 0.221 4.674) 4.679 4.061 ( -0.000 0.565 -4.034) 4.073 7.646 ( -0.000 -0.039 -1.826) 1.826 7.900 ( -0.000 -0.133 -1.711) 1.716 9.246 ( -0.000 -0.281 -4.093) 4.103 9.535 ( 0.000 -0.108 10.488) 10.489 9.595 ( 0.000 -2.735 4.217) 5.026 10.050 ( -0.000 5.447 -12.863) 13.969 ======================= Grid point 109 (50/74) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 1.974 11.156 -0.000) 11.329 0.944 ( 1.598 10.788 -0.000) 10.905 1.305 ( 1.326 10.378 -0.000) 10.462 1.382 ( 2.851 6.802 -0.000) 7.375 1.736 ( -7.338 3.304 -0.000) 8.048 1.893 ( -3.713 -2.747 -0.000) 4.619 1.992 ( 1.639 -1.189 0.000) 2.025 2.197 ( 6.797 -0.100 0.000) 6.797 2.510 ( -2.202 4.739 -0.000) 5.225 2.713 ( 5.493 3.049 0.000) 6.282 3.020 ( -1.575 -6.309 0.000) 6.503 3.094 ( -2.319 -10.176 0.000) 10.437 3.196 ( -0.492 -0.528 0.000) 0.722 3.795 ( 0.123 1.144 -0.000) 1.150 4.226 ( 0.285 0.021 0.000) 0.286 7.676 ( -0.235 0.316 -0.000) 0.393 7.688 ( 0.143 0.214 -0.000) 0.257 8.344 ( 0.059 -0.006 0.000) 0.059 9.354 ( -4.923 7.175 -0.000) 8.702 9.710 ( 0.001 1.092 -0.000) 1.092 10.513 ( 0.920 4.690 -0.000) 4.780 ======================= Grid point 110 (51/74) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -2.651 2.651 -0.000) 3.749 1.191 ( -3.545 3.545 -0.000) 5.014 1.235 ( -0.234 0.234 -0.000) 0.330 1.521 ( -2.502 2.502 -0.000) 3.539 1.727 ( -8.285 8.285 -0.000) 11.716 1.817 ( 0.185 -0.185 0.000) 0.262 2.001 ( 1.952 -1.952 0.000) 2.761 2.219 ( -0.889 0.889 -0.000) 1.258 2.697 ( 1.860 -1.860 0.000) 2.631 2.812 ( 1.489 -1.489 0.000) 2.106 2.872 ( 1.056 -1.056 0.000) 1.493 2.894 ( 2.294 -2.294 0.000) 3.245 3.184 ( -0.253 0.253 -0.000) 0.358 3.811 ( 0.151 -0.151 0.000) 0.213 4.231 ( 0.188 -0.188 0.000) 0.266 7.677 ( -0.266 0.266 -0.000) 0.376 7.692 ( -0.053 0.053 -0.000) 0.074 8.345 ( 0.038 -0.038 0.000) 0.053 9.371 ( -6.990 6.990 -0.000) 9.885 9.719 ( -0.936 0.936 -0.000) 1.324 10.577 ( -1.679 1.679 -0.000) 2.374 ======================= Grid point 113 (52/74) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.000 0.270 0.000) 0.270 1.101 ( 0.000 3.756 -0.000) 3.756 1.594 ( 0.000 1.684 -0.000) 1.684 1.607 ( -0.000 0.714 0.000) 0.714 1.815 ( 0.000 -3.888 0.000) 3.888 1.819 ( -0.000 -5.564 -0.000) 5.564 2.063 ( 0.000 1.403 0.000) 1.403 2.097 ( 0.000 -1.953 -0.000) 1.953 2.120 ( 0.000 -1.743 0.000) 1.743 2.532 ( 0.000 3.214 -0.000) 3.214 2.920 ( 0.000 8.294 -0.000) 8.294 3.046 ( 0.000 -0.771 -0.000) 0.771 3.243 ( 0.000 -4.958 -0.000) 4.958 4.034 ( -0.000 0.093 -0.000) 0.093 4.035 ( 0.000 -0.020 0.000) 0.020 7.642 ( 0.000 -0.134 -0.000) 0.134 7.902 ( 0.000 -0.052 -0.000) 0.052 9.262 ( 0.000 0.226 0.000) 0.226 9.626 ( 0.000 2.638 0.000) 2.638 9.716 ( 0.000 -0.153 0.000) 0.153 9.753 ( -0.000 -2.540 -0.000) 2.540 ======================= Grid point 121 (53/74) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 9.969 4.506) 10.940 0.980 ( 0.000 8.688 6.050) 10.587 1.215 ( 0.000 14.200 -3.843) 14.711 1.445 ( 0.000 4.661 6.317) 7.850 1.781 ( -0.000 -1.499 -3.598) 3.898 1.949 ( 0.000 4.430 2.070) 4.890 2.055 ( 0.000 -2.031 3.677) 4.201 2.076 ( 0.000 0.991 0.703) 1.215 2.529 ( -0.000 2.502 -5.653) 6.182 2.627 ( 0.000 0.793 0.851) 1.163 2.923 ( -0.000 -4.527 -10.850) 11.756 3.069 ( -0.000 -2.400 0.229) 2.411 3.303 ( 0.000 -5.828 4.832) 7.571 3.808 ( 0.000 0.742 1.653) 1.812 4.208 ( -0.000 0.018 -1.588) 1.588 7.652 ( -0.000 0.632 -1.002) 1.185 7.742 ( 0.000 0.501 3.830) 3.862 8.513 ( 0.000 -2.709 16.505) 16.726 9.403 ( 0.000 6.798 -0.977) 6.868 9.684 ( -0.000 1.724 -1.934) 2.591 10.447 ( -0.000 5.429 -5.978) 8.075 ======================= Grid point 122 (54/74) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -0.000 0.000 -4.641) 4.641 1.044 ( -0.000 0.000 -16.663) 16.663 1.262 ( -0.000 0.000 -11.581) 11.581 1.669 ( 0.000 -0.000 1.555) 1.555 1.834 ( -0.000 0.000 -25.239) 25.239 1.945 ( -0.000 0.000 -2.200) 2.200 1.979 ( 0.000 -0.000 5.695) 5.695 2.009 ( 0.000 -0.000 11.325) 11.325 2.246 ( -0.000 0.000 -0.666) 0.666 2.544 ( 0.000 -0.000 10.335) 10.335 2.721 ( -0.000 0.000 -0.945) 0.945 2.931 ( 0.000 -0.000 3.389) 3.389 3.489 ( 0.000 -0.000 1.025) 1.025 3.979 ( -0.000 0.000 -5.456) 5.456 4.116 ( 0.000 -0.000 3.891) 3.891 7.605 ( -0.000 0.000 -1.791) 1.791 7.845 ( -0.000 0.000 -3.312) 3.312 9.169 ( -0.000 0.000 -3.316) 3.316 9.468 ( -0.000 0.000 -5.358) 5.358 9.866 ( 0.000 -0.000 15.207) 15.207 9.887 ( -0.000 0.000 -10.959) 10.959 ======================= Grid point 124 (55/74) ======================= q-point: ( 0.31 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.694 6.398 3.171) 7.175 1.123 ( 0.821 4.795 0.221) 4.870 1.406 ( -3.132 0.027 5.252) 6.115 1.499 ( 0.259 7.895 -3.745) 8.742 1.741 ( -2.286 0.447 -4.435) 5.009 1.962 ( -5.138 4.189 3.937) 7.710 2.000 ( 0.119 -1.447 3.082) 3.407 2.203 ( 0.524 2.581 -1.614) 3.089 2.547 ( 2.890 0.840 -5.940) 6.659 2.702 ( 4.529 0.082 -3.881) 5.965 2.829 ( -1.608 -3.680 -3.709) 5.466 3.005 ( -0.522 -3.345 6.666) 7.476 3.204 ( -0.505 -2.358 0.512) 2.466 3.818 ( 0.264 0.024 1.504) 1.527 4.212 ( 0.179 0.072 -1.511) 1.523 7.660 ( -0.184 0.390 -0.607) 0.745 7.750 ( -0.101 0.362 4.209) 4.226 8.481 ( 0.216 -0.955 13.745) 13.780 9.484 ( -4.649 6.321 -2.369) 8.197 9.710 ( -0.707 1.413 -1.903) 2.474 10.545 ( -0.756 4.094 -5.819) 7.155 ======================= Grid point 127 (56/74) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 0.000 2.120) 2.120 1.225 ( 0.000 0.000 5.224) 5.224 1.441 ( 0.000 0.000 -9.755) 9.755 1.645 ( 0.000 0.000 -5.919) 5.919 1.727 ( 0.000 0.000 -9.830) 9.830 1.816 ( 0.000 0.000 1.780) 1.780 1.862 ( 0.000 0.000 3.835) 3.835 2.107 ( 0.000 0.000 0.428) 0.428 2.359 ( 0.000 0.000 13.683) 13.683 2.573 ( 0.000 0.000 1.132) 1.132 2.906 ( 0.000 0.000 -6.395) 6.395 3.153 ( 0.000 0.000 -0.980) 0.980 3.159 ( -0.000 -0.000 5.440) 5.440 3.951 ( 0.000 0.000 -4.450) 4.450 4.113 ( 0.000 0.000 3.834) 3.834 7.635 ( 0.000 0.000 -0.465) 0.465 7.886 ( 0.000 0.000 -1.871) 1.871 9.272 ( 0.000 0.000 0.628) 0.628 9.312 ( 0.000 0.000 -22.660) 22.660 9.647 ( 0.000 0.000 -1.697) 1.697 10.054 ( 0.000 0.000 16.195) 16.195 ======================= Grid point 134 (57/74) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.000 1.446 -3.440) 3.732 1.259 ( 0.000 3.747 10.067) 10.742 1.387 ( 0.000 12.294 -5.771) 13.581 1.549 ( 0.000 -1.925 5.732) 6.047 1.701 ( -0.000 0.103 -1.899) 1.902 2.036 ( 0.000 0.124 1.551) 1.555 2.098 ( 0.000 0.049 0.671) 0.672 2.204 ( 0.000 6.105 1.945) 6.408 2.377 ( -0.000 -2.760 -7.008) 7.532 2.557 ( -0.000 -3.231 -6.978) 7.690 2.775 ( -0.000 2.630 -2.618) 3.710 3.101 ( 0.000 1.162 1.749) 2.099 3.221 ( -0.000 -5.959 1.814) 6.229 3.864 ( 0.000 -0.049 3.605) 3.605 4.171 ( -0.000 0.389 -2.565) 2.594 7.661 ( 0.000 0.783 0.150) 0.797 7.834 ( 0.000 0.716 4.199) 4.260 8.809 ( 0.000 -2.588 20.332) 20.496 9.440 ( -0.000 3.195 -5.667) 6.506 9.690 ( -0.000 1.344 -1.460) 1.984 10.398 ( -0.000 5.634 -10.356) 11.789 ======================= Grid point 137 (58/74) ======================= q-point: ( 0.46 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.680 -0.680 -5.919) 5.997 1.314 ( -1.918 1.918 7.896) 8.348 1.509 ( 1.072 -1.072 5.406) 5.614 1.545 ( -5.031 5.031 -5.137) 8.776 1.700 ( -0.912 0.912 -1.298) 1.830 2.035 ( 1.058 -1.058 2.746) 3.127 2.078 ( -3.382 3.382 -0.362) 4.797 2.232 ( -5.176 5.176 -3.506) 8.116 2.371 ( 4.346 -4.346 -4.442) 7.584 2.541 ( 3.235 -3.235 -7.307) 8.621 2.811 ( -0.594 0.594 0.451) 0.954 3.107 ( 1.820 -1.820 -4.841) 5.482 3.152 ( -0.578 0.578 8.713) 8.751 3.864 ( 0.067 -0.067 3.501) 3.502 4.177 ( -0.198 0.198 -2.421) 2.437 7.668 ( -0.402 0.402 0.279) 0.634 7.842 ( -0.305 0.305 4.300) 4.322 8.785 ( 0.888 -0.888 19.894) 19.933 9.469 ( -1.964 1.964 -7.016) 7.546 9.701 ( -0.899 0.899 -2.306) 2.634 10.464 ( -2.850 2.850 -9.850) 10.643 ======================= Grid point 147 (59/74) ======================= q-point: (-0.40 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.000 -1.492 -3.130) 3.468 1.429 ( -0.000 3.829 -3.032) 4.884 1.512 ( 0.000 6.398 0.342) 6.407 1.604 ( 0.000 -2.921 6.538) 7.161 1.701 ( 0.000 0.142 0.390) 0.415 1.957 ( -0.000 -3.831 -6.434) 7.489 2.142 ( 0.000 3.638 1.393) 3.895 2.215 ( -0.000 -1.053 -5.758) 5.854 2.298 ( 0.000 -1.246 1.808) 2.195 2.396 ( -0.000 0.057 -4.546) 4.546 2.797 ( -0.000 3.529 -2.843) 4.532 2.976 ( -0.000 -5.354 -4.736) 7.148 3.318 ( 0.000 1.462 7.016) 7.166 3.942 ( 0.000 0.058 4.679) 4.680 4.128 ( -0.000 0.506 -3.130) 3.171 7.671 ( -0.000 0.369 -0.712) 0.802 7.903 ( 0.000 0.309 1.530) 1.561 9.166 ( 0.000 -0.815 20.684) 20.700 9.352 ( -0.000 0.197 -6.031) 6.034 9.649 ( -0.000 -0.599 -3.547) 3.597 10.287 ( -0.000 4.440 -12.108) 12.897 ======================= Grid point 160 (60/74) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 -0.000 0.577) 0.577 1.324 ( -0.000 0.000 -12.426) 12.426 1.463 ( -0.000 0.000 -9.543) 9.543 1.680 ( -0.000 0.000 -1.438) 1.438 1.778 ( 0.000 -0.000 12.527) 12.527 1.882 ( 0.000 -0.000 3.478) 3.478 2.033 ( -0.000 0.000 -7.288) 7.288 2.225 ( -0.000 0.000 -15.490) 15.490 2.236 ( 0.000 -0.000 1.641) 1.641 2.383 ( 0.000 -0.000 6.994) 6.994 2.761 ( -0.000 0.000 -4.099) 4.099 2.887 ( 0.000 -0.000 1.605) 1.605 3.441 ( 0.000 -0.000 4.105) 4.105 4.034 ( 0.000 -0.000 4.763) 4.763 4.067 ( -0.000 0.000 -4.046) 4.046 7.645 ( -0.000 0.000 -2.120) 2.120 7.899 ( -0.000 0.000 -1.985) 1.985 9.243 ( -0.000 0.000 -4.769) 4.769 9.542 ( 0.000 -0.000 19.168) 19.168 9.560 ( -0.000 0.000 -4.532) 4.532 10.107 ( -0.000 0.000 -12.197) 12.197 ======================= Grid point 161 (61/74) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 10.677 -0.000) 10.677 0.930 ( 0.000 11.547 -0.000) 11.547 1.288 ( 0.000 14.122 -0.000) 14.122 1.350 ( 0.000 8.955 -0.000) 8.955 1.816 ( 0.000 1.244 -0.000) 1.244 1.960 ( -0.000 -2.523 0.000) 2.523 1.985 ( 0.000 0.229 -0.000) 0.229 2.072 ( 0.000 0.755 -0.000) 0.755 2.585 ( 0.000 3.915 -0.000) 3.915 2.617 ( 0.000 1.612 -0.000) 1.612 3.037 ( -0.000 -6.841 0.000) 6.841 3.111 ( -0.000 -9.344 0.000) 9.344 3.201 ( -0.000 -0.254 0.000) 0.254 3.796 ( 0.000 0.802 -0.000) 0.802 4.223 ( 0.000 0.012 -0.000) 0.012 7.680 ( 0.000 0.404 -0.000) 0.404 7.686 ( 0.000 0.215 -0.000) 0.215 8.344 ( -0.000 -0.007 0.000) 0.007 9.410 ( 0.000 8.024 -0.000) 8.024 9.707 ( 0.000 1.347 -0.000) 1.347 10.504 ( 0.000 5.423 -0.000) 5.423 ======================= Grid point 162 (62/74) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.061 7.107 -0.000) 7.108 1.149 ( 1.598 9.303 -0.000) 9.439 1.344 ( -4.575 -2.728 -0.000) 5.327 1.539 ( 0.188 7.695 -0.000) 7.698 1.813 ( -1.132 0.258 -0.000) 1.161 1.894 ( -5.227 2.999 -0.000) 6.026 1.969 ( -0.925 0.576 -0.000) 1.089 2.218 ( 2.843 2.697 0.000) 3.918 2.605 ( 1.880 4.620 -0.000) 4.987 2.760 ( 5.852 1.632 0.000) 6.075 2.873 ( -2.341 -8.366 0.000) 8.687 2.916 ( -1.337 -7.469 0.000) 7.588 3.192 ( -0.508 0.043 -0.000) 0.510 3.805 ( 0.267 0.022 0.000) 0.268 4.227 ( 0.198 0.007 0.000) 0.198 7.682 ( -0.290 0.278 -0.000) 0.402 7.692 ( 0.093 0.125 -0.000) 0.156 8.344 ( 0.036 0.009 0.000) 0.037 9.505 ( -5.898 7.767 -0.000) 9.753 9.732 ( -0.242 1.055 -0.000) 1.082 10.600 ( -0.683 3.936 -0.000) 3.995 ======================= Grid point 167 (63/74) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.000 0.000 -0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 -9.810) 9.810 1.625 ( 0.000 0.000 9.810) 9.810 1.741 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 -0.000) 0.000 2.080 ( 0.000 0.000 -15.731) 15.731 2.080 ( -0.000 -0.000 15.731) 15.731 2.101 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 -7.152) 7.152 3.037 ( 0.000 0.000 7.152) 7.152 3.161 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 -4.426) 4.426 4.035 ( 0.000 0.000 4.426) 4.426 7.641 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 9.265 ( 0.000 0.000 -0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 -19.905) 19.905 9.714 ( 0.000 0.000 19.905) 19.905 ======================= Grid point 176 (64/74) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 7.626 1.481) 7.768 1.117 ( 0.000 5.477 1.687) 5.730 1.438 ( 0.000 0.696 3.956) 4.017 1.493 ( 0.000 9.021 -3.475) 9.667 1.762 ( -0.000 -0.877 -4.300) 4.388 1.975 ( 0.000 -2.500 4.651) 5.280 2.083 ( 0.000 2.379 0.185) 2.386 2.148 ( 0.000 8.472 3.225) 9.066 2.543 ( -0.000 -1.199 -8.963) 9.043 2.637 ( -0.000 -0.153 -1.743) 1.750 2.843 ( -0.000 -3.259 -4.234) 5.343 3.011 ( 0.000 -3.337 6.128) 6.978 3.211 ( -0.000 -3.213 0.670) 3.282 3.815 ( 0.000 0.063 1.520) 1.522 4.210 ( -0.000 0.185 -1.488) 1.499 7.662 ( -0.000 0.405 -0.517) 0.657 7.751 ( 0.000 0.427 4.198) 4.219 8.479 ( 0.000 -1.061 13.581) 13.623 9.534 ( 0.000 6.138 -3.801) 7.220 9.716 ( -0.000 1.623 -1.318) 2.091 10.552 ( -0.000 5.015 -5.728) 7.613 ======================= Grid point 177 (65/74) ======================= q-point: ( 0.40 -0.27 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -1.519 1.519 -4.965) 5.410 1.197 ( -2.648 2.648 2.920) 4.749 1.402 ( -0.442 0.442 5.777) 5.810 1.617 ( -3.582 3.582 -2.573) 5.682 1.748 ( -0.025 0.025 -3.467) 3.467 1.946 ( 1.818 -1.818 5.444) 6.021 2.071 ( -4.935 4.935 0.741) 7.019 2.280 ( -4.221 4.221 -1.199) 6.089 2.516 ( 2.860 -2.860 -10.062) 10.845 2.668 ( 3.721 -3.721 -5.837) 7.859 2.790 ( 0.271 -0.271 1.755) 1.797 2.966 ( 0.665 -0.665 10.434) 10.476 3.178 ( 0.574 -0.574 -2.103) 2.254 3.816 ( 0.167 -0.167 1.578) 1.595 4.213 ( -0.060 0.060 -1.379) 1.381 7.666 ( -0.188 0.188 -0.314) 0.411 7.756 ( -0.205 0.205 4.414) 4.423 8.469 ( 0.320 -0.320 12.665) 12.674 9.588 ( -3.892 3.892 -5.082) 7.492 9.736 ( -1.133 1.133 -1.256) 2.035 10.609 ( -2.358 2.358 -5.440) 6.381 ======================= Grid point 189 (66/74) ======================= q-point: ( 0.54 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.000 -0.257 -6.827) 6.831 1.334 ( 0.000 3.870 7.206) 8.179 1.495 ( 0.000 -3.115 4.412) 5.401 1.596 ( 0.000 8.007 -3.771) 8.850 1.709 ( -0.000 0.300 -1.284) 1.319 2.022 ( 0.000 -1.221 2.485) 2.769 2.128 ( 0.000 3.007 -0.838) 3.121 2.294 ( -0.000 -2.594 -6.824) 7.301 2.319 ( 0.000 2.971 -1.218) 3.211 2.492 ( -0.000 -3.467 -6.350) 7.235 2.815 ( 0.000 1.196 0.528) 1.307 3.088 ( -0.000 -2.540 -5.699) 6.240 3.163 ( 0.000 0.199 9.284) 9.286 3.863 ( 0.000 -0.029 3.559) 3.559 4.179 ( -0.000 0.353 -2.334) 2.361 7.672 ( 0.000 0.386 0.368) 0.533 7.845 ( 0.000 0.413 4.321) 4.341 8.777 ( 0.000 -0.906 19.662) 19.683 9.489 ( -0.000 1.715 -7.859) 8.044 9.711 ( -0.000 0.775 -2.892) 2.994 10.493 ( -0.000 3.622 -9.484) 10.153 ======================= Grid point 202 (67/74) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 0.000 -3.259) 3.259 1.464 ( -0.000 0.000 -1.926) 1.926 1.560 ( 0.000 -0.000 10.421) 10.421 1.614 ( -0.000 0.000 -6.394) 6.394 1.695 ( -0.000 0.000 -0.024) 0.024 1.905 ( -0.000 0.000 -6.488) 6.488 2.190 ( 0.000 -0.000 2.909) 2.909 2.203 ( -0.000 0.000 -10.154) 10.154 2.274 ( 0.000 -0.000 4.679) 4.679 2.400 ( -0.000 0.000 -4.024) 4.024 2.860 ( 0.000 -0.000 1.486) 1.486 2.892 ( -0.000 0.000 -9.200) 9.200 3.334 ( 0.000 -0.000 7.221) 7.221 3.943 ( 0.000 -0.000 4.762) 4.762 4.133 ( -0.000 0.000 -3.068) 3.068 7.674 ( -0.000 0.000 -0.826) 0.826 7.906 ( 0.000 -0.000 1.363) 1.363 9.158 ( 0.000 -0.000 21.231) 21.231 9.355 ( -0.000 0.000 -7.155) 7.155 9.642 ( -0.000 0.000 -4.300) 4.300 10.333 ( -0.000 0.000 -11.586) 11.586 ======================= Grid point 216 (68/74) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.000 8.468 -0.000) 8.468 1.136 ( 0.000 9.081 -0.000) 9.081 1.390 ( -0.000 -2.015 0.000) 2.015 1.533 ( 0.000 10.272 -0.000) 10.272 1.833 ( -0.000 -1.289 0.000) 1.289 1.900 ( -0.000 -3.508 0.000) 3.508 2.092 ( 0.000 1.479 -0.000) 1.479 2.104 ( 0.000 11.038 -0.000) 11.038 2.648 ( 0.000 1.515 -0.000) 1.515 2.650 ( 0.000 2.624 -0.000) 2.624 2.894 ( -0.000 -7.382 0.000) 7.382 2.931 ( -0.000 -8.786 0.000) 8.786 3.198 ( -0.000 -0.044 0.000) 0.044 3.802 ( -0.000 -0.021 0.000) 0.021 4.225 ( 0.000 0.102 -0.000) 0.102 7.687 ( 0.000 0.286 -0.000) 0.286 7.690 ( 0.000 0.138 -0.000) 0.138 8.344 ( 0.000 0.032 -0.000) 0.032 9.570 ( 0.000 7.862 -0.000) 7.862 9.731 ( 0.000 1.023 -0.000) 1.023 10.606 ( 0.000 4.808 -0.000) 4.808 ======================= Grid point 219 (69/74) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -3.543 3.543 -0.000) 5.011 1.288 ( -1.683 1.683 -0.000) 2.381 1.296 ( -1.473 1.473 -0.000) 2.084 1.643 ( -3.317 3.317 -0.000) 4.690 1.805 ( 0.466 -0.466 0.000) 0.660 1.868 ( 3.135 -3.135 0.000) 4.434 2.063 ( -5.850 5.850 -0.000) 8.273 2.290 ( -3.447 3.447 -0.000) 4.875 2.665 ( -0.237 0.237 -0.000) 0.335 2.747 ( 1.632 -1.632 0.000) 2.309 2.776 ( 3.065 -3.065 0.000) 4.335 2.788 ( 3.182 -3.182 0.000) 4.501 3.195 ( -0.203 0.203 -0.000) 0.288 3.802 ( 0.241 -0.241 0.000) 0.341 4.227 ( -0.005 0.005 -0.000) 0.006 7.687 ( -0.227 0.227 -0.000) 0.320 7.693 ( 0.021 -0.021 0.000) 0.030 8.345 ( -0.011 0.011 -0.000) 0.016 9.640 ( -5.484 5.484 -0.000) 7.755 9.747 ( -0.360 0.360 -0.000) 0.509 10.661 ( -2.187 2.187 -0.000) 3.092 ======================= Grid point 231 (70/74) ======================= q-point: ( 0.48 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 2.078 -7.099) 7.396 1.223 ( 0.000 5.232 4.279) 6.759 1.410 ( 0.000 -1.506 4.471) 4.717 1.652 ( 0.000 5.292 -2.484) 5.846 1.745 ( -0.000 -0.873 -2.352) 2.509 1.927 ( 0.000 -1.934 6.245) 6.537 2.133 ( 0.000 3.023 0.000) 3.023 2.323 ( 0.000 8.197 0.182) 8.199 2.489 ( -0.000 -3.607 -12.133) 12.658 2.610 ( -0.000 -2.777 -5.455) 6.121 2.791 ( 0.000 -2.183 1.834) 2.851 2.963 ( 0.000 -1.107 11.355) 11.408 3.173 ( -0.000 -0.959 -2.759) 2.921 3.814 ( 0.000 -0.134 1.651) 1.657 4.214 ( -0.000 0.186 -1.319) 1.332 7.668 ( -0.000 0.179 -0.216) 0.281 7.758 ( 0.000 0.243 4.490) 4.496 8.466 ( 0.000 -0.332 12.387) 12.392 9.627 ( -0.000 3.086 -6.345) 7.056 9.748 ( 0.000 1.575 -0.880) 1.804 10.633 ( -0.000 3.035 -5.241) 6.056 ======================= Grid point 244 (71/74) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.000 0.000 -7.884) 7.884 1.392 ( 0.000 -0.000 7.413) 7.413 1.444 ( 0.000 -0.000 2.596) 2.596 1.690 ( 0.000 -0.000 0.138) 0.138 1.701 ( -0.000 0.000 -2.925) 2.925 2.006 ( 0.000 -0.000 1.167) 1.167 2.205 ( -0.000 0.000 -8.510) 8.510 2.206 ( 0.000 -0.000 2.593) 2.593 2.392 ( -0.000 0.000 -9.580) 9.580 2.431 ( -0.000 0.000 -0.364) 0.364 2.825 ( 0.000 -0.000 2.365) 2.365 3.059 ( -0.000 0.000 -7.635) 7.635 3.171 ( 0.000 -0.000 10.168) 10.168 3.863 ( 0.000 -0.000 3.613) 3.613 4.183 ( -0.000 0.000 -2.237) 2.237 7.676 ( 0.000 -0.000 0.452) 0.452 7.850 ( 0.000 -0.000 4.361) 4.361 8.769 ( 0.000 -0.000 19.469) 19.469 9.506 ( -0.000 0.000 -8.536) 8.536 9.719 ( -0.000 0.000 -3.642) 3.642 10.530 ( -0.000 0.000 -9.077) 9.077 ======================= Grid point 275 (72/74) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 5.759 -0.000) 5.759 1.275 ( 0.000 4.811 -0.000) 4.811 1.343 ( -0.000 -2.100 0.000) 2.100 1.680 ( 0.000 4.822 -0.000) 4.822 1.797 ( -0.000 -1.656 0.000) 1.656 1.829 ( -0.000 -3.511 0.000) 3.511 2.134 ( 0.000 2.519 -0.000) 2.519 2.321 ( 0.000 9.652 -0.000) 9.652 2.672 ( 0.000 0.740 -0.000) 0.740 2.688 ( 0.000 1.206 -0.000) 1.206 2.764 ( -0.000 -5.327 0.000) 5.327 2.773 ( -0.000 -7.018 0.000) 7.018 3.198 ( -0.000 -0.012 0.000) 0.012 3.799 ( -0.000 -0.231 0.000) 0.231 4.227 ( 0.000 0.112 -0.000) 0.112 7.691 ( 0.000 0.138 -0.000) 0.138 7.692 ( 0.000 0.058 -0.000) 0.058 8.345 ( 0.000 0.035 -0.000) 0.035 9.701 ( 0.000 4.960 -0.000) 4.960 9.746 ( 0.000 0.521 -0.000) 0.521 10.683 ( 0.000 2.810 -0.000) 2.810 ======================= Grid point 289 (73/74) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.000 0.000 -8.115) 8.115 1.283 ( 0.000 -0.000 4.085) 4.085 1.391 ( 0.000 -0.000 2.987) 2.987 1.705 ( -0.000 0.000 -2.096) 2.096 1.731 ( -0.000 0.000 -0.609) 0.609 1.907 ( 0.000 -0.000 7.038) 7.038 2.174 ( 0.000 -0.000 0.979) 0.979 2.434 ( -0.000 0.000 -0.117) 0.117 2.439 ( -0.000 0.000 -14.067) 14.067 2.555 ( -0.000 0.000 -7.652) 7.652 2.768 ( 0.000 -0.000 3.762) 3.762 2.956 ( 0.000 -0.000 12.522) 12.522 3.165 ( -0.000 0.000 -3.610) 3.610 3.812 ( 0.000 -0.000 1.739) 1.739 4.216 ( -0.000 0.000 -1.242) 1.242 7.669 ( -0.000 0.000 -0.117) 0.117 7.761 ( 0.000 -0.000 4.603) 4.603 8.463 ( 0.000 -0.000 12.087) 12.087 9.656 ( -0.000 0.000 -6.946) 6.946 9.767 ( -0.000 0.000 -1.163) 1.163 10.664 ( -0.000 0.000 -4.988) 4.988 ======================= Grid point 333 (74/74) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 0.000 -0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( -0.000 0.000 0.000) 0.000 1.735 ( -0.000 -0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( -0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 -0.000) 0.000 2.435 ( 0.000 0.000 -0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( -0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.711 ( -0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 -0.000) 0.000 3.796 ( 0.000 0.000 -0.000) 0.000 4.228 ( 0.000 0.000 -0.000) 0.000 7.692 ( 0.000 0.000 0.000) 0.000 7.692 ( -0.000 0.000 0.000) 0.000 8.345 ( 0.000 0.000 -0.000) 0.000 9.751 ( 0.000 0.000 0.000) 0.000 9.751 ( -0.000 0.000 0.000) 0.000 10.712 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/12096 10.0 81.446 81.446 122.628 -0.000 0.000 0.000 3/12096 20.0 22.368 22.368 37.316 -0.000 0.000 0.000 3/12096 30.0 11.360 11.360 21.731 -0.000 0.000 0.000 3/12096 40.0 7.488 7.488 15.571 -0.000 0.000 0.000 3/12096 50.0 5.612 5.612 12.306 -0.000 0.000 0.000 3/12096 60.0 4.514 4.514 10.304 -0.000 0.000 0.000 3/12096 70.0 3.792 3.792 8.968 -0.000 0.000 0.000 3/12096 80.0 3.280 3.280 8.019 -0.000 0.000 0.000 3/12096 90.0 2.897 2.897 7.309 -0.000 0.000 0.000 3/12096 100.0 2.599 2.599 6.753 -0.000 0.000 0.000 3/12096 110.0 2.359 2.359 6.298 -0.000 0.000 0.000 3/12096 120.0 2.163 2.163 5.915 -0.000 0.000 0.000 3/12096 130.0 1.998 1.998 5.584 -0.000 0.000 0.000 3/12096 140.0 1.857 1.857 5.292 -0.000 0.000 0.000 3/12096 150.0 1.735 1.735 5.031 -0.000 0.000 0.000 3/12096 160.0 1.629 1.629 4.795 -0.000 0.000 0.000 3/12096 170.0 1.536 1.536 4.580 -0.000 0.000 0.000 3/12096 180.0 1.452 1.452 4.383 -0.000 0.000 0.000 3/12096 190.0 1.378 1.378 4.202 -0.000 0.000 0.000 3/12096 200.0 1.311 1.311 4.035 -0.000 0.000 0.000 3/12096 210.0 1.250 1.250 3.879 -0.000 0.000 0.000 3/12096 220.0 1.194 1.194 3.735 -0.000 0.000 0.000 3/12096 230.0 1.144 1.144 3.600 -0.000 0.000 0.000 3/12096 240.0 1.097 1.097 3.474 -0.000 0.000 0.000 3/12096 250.0 1.054 1.054 3.356 -0.000 0.000 0.000 3/12096 260.0 1.015 1.015 3.245 -0.000 0.000 0.000 3/12096 270.0 0.978 0.978 3.141 -0.000 0.000 0.000 3/12096 280.0 0.944 0.944 3.043 -0.000 0.000 0.000 3/12096 290.0 0.912 0.912 2.951 -0.000 0.000 0.000 3/12096 300.0 0.882 0.882 2.864 -0.000 0.000 0.000 3/12096 310.0 0.854 0.854 2.782 -0.000 0.000 0.000 3/12096 320.0 0.828 0.828 2.704 -0.000 0.000 0.000 3/12096 330.0 0.803 0.803 2.630 -0.000 0.000 0.000 3/12096 340.0 0.780 0.780 2.560 -0.000 0.000 0.000 3/12096 350.0 0.758 0.758 2.493 -0.000 0.000 0.000 3/12096 360.0 0.737 0.737 2.430 -0.000 0.000 0.000 3/12096 370.0 0.718 0.718 2.370 -0.000 0.000 0.000 3/12096 380.0 0.699 0.699 2.312 -0.000 0.000 0.000 3/12096 390.0 0.681 0.681 2.257 -0.000 0.000 0.000 3/12096 400.0 0.665 0.665 2.205 -0.000 0.000 0.000 3/12096 410.0 0.649 0.649 2.155 -0.000 0.000 0.000 3/12096 420.0 0.633 0.633 2.107 -0.000 0.000 0.000 3/12096 430.0 0.619 0.619 2.061 -0.000 0.000 0.000 3/12096 440.0 0.605 0.605 2.017 -0.000 0.000 0.000 3/12096 450.0 0.592 0.592 1.975 -0.000 0.000 0.000 3/12096 460.0 0.579 0.579 1.934 -0.000 0.000 0.000 3/12096 470.0 0.567 0.567 1.895 -0.000 0.000 0.000 3/12096 480.0 0.555 0.555 1.858 -0.000 0.000 0.000 3/12096 490.0 0.544 0.544 1.822 -0.000 0.000 0.000 3/12096 500.0 0.533 0.533 1.787 -0.000 0.000 0.000 3/12096 510.0 0.523 0.523 1.754 -0.000 0.000 0.000 3/12096 520.0 0.513 0.513 1.721 -0.000 0.000 0.000 3/12096 530.0 0.503 0.503 1.690 -0.000 0.000 0.000 3/12096 540.0 0.494 0.494 1.660 -0.000 0.000 0.000 3/12096 550.0 0.485 0.485 1.631 -0.000 0.000 0.000 3/12096 560.0 0.477 0.477 1.603 -0.000 0.000 0.000 3/12096 570.0 0.468 0.468 1.576 -0.000 0.000 0.000 3/12096 580.0 0.460 0.460 1.550 -0.000 0.000 0.000 3/12096 590.0 0.452 0.452 1.525 -0.000 0.000 0.000 3/12096 600.0 0.445 0.445 1.500 -0.000 0.000 0.000 3/12096 610.0 0.438 0.438 1.477 -0.000 0.000 0.000 3/12096 620.0 0.431 0.431 1.454 -0.000 0.000 0.000 3/12096 630.0 0.424 0.424 1.431 -0.000 0.000 0.000 3/12096 640.0 0.417 0.417 1.410 -0.000 0.000 0.000 3/12096 650.0 0.411 0.411 1.389 -0.000 0.000 0.000 3/12096 660.0 0.405 0.405 1.368 -0.000 0.000 0.000 3/12096 670.0 0.399 0.399 1.348 -0.000 0.000 0.000 3/12096 680.0 0.393 0.393 1.329 -0.000 0.000 0.000 3/12096 690.0 0.387 0.387 1.310 -0.000 0.000 0.000 3/12096 700.0 0.382 0.382 1.292 -0.000 0.000 0.000 3/12096 710.0 0.377 0.377 1.274 -0.000 0.000 0.000 3/12096 720.0 0.371 0.371 1.257 -0.000 0.000 0.000 3/12096 730.0 0.366 0.366 1.240 -0.000 0.000 0.000 3/12096 740.0 0.361 0.361 1.224 -0.000 0.000 0.000 3/12096 750.0 0.357 0.357 1.208 -0.000 0.000 0.000 3/12096 760.0 0.352 0.352 1.193 -0.000 0.000 0.000 3/12096 770.0 0.347 0.347 1.177 -0.000 0.000 0.000 3/12096 780.0 0.343 0.343 1.163 -0.000 0.000 0.000 3/12096 790.0 0.339 0.339 1.148 -0.000 0.000 0.000 3/12096 800.0 0.334 0.334 1.134 -0.000 0.000 0.000 3/12096 810.0 0.330 0.330 1.121 -0.000 0.000 0.000 3/12096 820.0 0.326 0.326 1.107 -0.000 0.000 0.000 3/12096 830.0 0.322 0.322 1.094 -0.000 0.000 0.000 3/12096 840.0 0.319 0.319 1.081 -0.000 0.000 0.000 3/12096 850.0 0.315 0.315 1.069 -0.000 0.000 0.000 3/12096 860.0 0.311 0.311 1.057 -0.000 0.000 0.000 3/12096 870.0 0.308 0.308 1.045 -0.000 0.000 0.000 3/12096 880.0 0.304 0.304 1.033 -0.000 0.000 0.000 3/12096 890.0 0.301 0.301 1.022 -0.000 0.000 0.000 3/12096 900.0 0.297 0.297 1.010 -0.000 0.000 0.000 3/12096 910.0 0.294 0.294 1.000 -0.000 0.000 0.000 3/12096 920.0 0.291 0.291 0.989 -0.000 0.000 0.000 3/12096 930.0 0.288 0.288 0.978 -0.000 0.000 0.000 3/12096 940.0 0.285 0.285 0.968 -0.000 0.000 0.000 3/12096 950.0 0.282 0.282 0.958 -0.000 0.000 0.000 3/12096 960.0 0.279 0.279 0.948 -0.000 0.000 0.000 3/12096 970.0 0.276 0.276 0.939 -0.000 0.000 0.000 3/12096 980.0 0.273 0.273 0.929 -0.000 0.000 0.000 3/12096 990.0 0.270 0.270 0.920 -0.000 0.000 0.000 3/12096 1000.0 0.268 0.268 0.911 -0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m2648.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|