----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:06:19]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.468637500000000 3.468637500000000 7.540828125000000 b 3.468637500000000 -3.468637500000000 7.540828125000000 c 3.468637500000000 3.468637500000000 -7.540828125000000 Atomic positions (fractional): *1 Cl 0.49089401107556 0.91794957067312 0.08615019625786 35.453 2 Cl 0.66794957067313 0.08179937441527 0.92705555959756 35.453 3 Cl 0.15474381481771 0.74089401107556 0.07294444040244 35.453 4 Cl 0.83179937441527 0.40474381481771 0.91384980374214 35.453 5 Cl 0.91820062558473 0.84525618518229 0.58615019625786 35.453 6 Cl 0.59525618518229 0.50910598892444 0.42705555959756 35.453 7 Cl 0.08205042932688 0.16820062558473 0.57294444040244 35.453 8 Cl 0.25910598892444 0.33205042932688 0.41384980374214 35.453 *9 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 10 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 *11 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 12 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.937275000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.937275000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.081656250000000 Atomic positions (fractional): *1 Cl 0.75660287792771 0.32954731833015 0.16134669274542 35.453 > 1 2 Cl 0.67045268166985 0.25660287792771 0.41134669274542 35.453 > 2 3 Cl 0.32954731833015 0.74339712207229 0.41134669274542 35.453 > 3 4 Cl 0.24339712207229 0.67045268166985 0.16134669274542 35.453 > 4 5 Cl 0.75660287792771 0.82954731833015 0.08865330725458 35.453 > 5 6 Cl 0.17045268166985 0.25660287792771 0.33865330725458 35.453 > 6 7 Cl 0.82954731833015 0.74339712207229 0.33865330725458 35.453 > 7 8 Cl 0.24339712207229 0.17045268166985 0.08865330725458 35.453 > 8 9 Cl 0.25660287792771 0.82954731833015 0.66134669274542 35.453 > 1 10 Cl 0.17045268166985 0.75660287792771 0.91134669274542 35.453 > 2 11 Cl 0.82954731833015 0.24339712207229 0.91134669274542 35.453 > 3 12 Cl 0.74339712207229 0.17045268166985 0.66134669274542 35.453 > 4 13 Cl 0.25660287792771 0.32954731833015 0.58865330725458 35.453 > 5 14 Cl 0.67045268166985 0.75660287792771 0.83865330725458 35.453 > 6 15 Cl 0.32954731833015 0.24339712207229 0.83865330725458 35.453 > 7 16 Cl 0.74339712207229 0.67045268166985 0.58865330725458 35.453 > 8 *17 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 9 18 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 10 *19 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 11 20 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 12 21 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 9 22 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 10 23 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 11 24 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.874549999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.874549999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.081656250000000 Atomic positions (fractional): *1 Cl 0.37830143896385 0.16477365916507 0.16134669274542 35.453 > 1 2 Cl 0.87830143896385 0.16477365916507 0.16134669274542 35.453 > 1 3 Cl 0.37830143896385 0.66477365916507 0.16134669274542 35.453 > 1 4 Cl 0.87830143896385 0.66477365916507 0.16134669274542 35.453 > 1 5 Cl 0.33522634083493 0.12830143896385 0.41134669274542 35.453 > 2 6 Cl 0.83522634083493 0.12830143896385 0.41134669274542 35.453 > 2 7 Cl 0.33522634083493 0.62830143896385 0.41134669274542 35.453 > 2 8 Cl 0.83522634083493 0.62830143896385 0.41134669274542 35.453 > 2 9 Cl 0.16477365916507 0.37169856103615 0.41134669274542 35.453 > 3 10 Cl 0.66477365916507 0.37169856103615 0.41134669274542 35.453 > 3 11 Cl 0.16477365916507 0.87169856103615 0.41134669274542 35.453 > 3 12 Cl 0.66477365916507 0.87169856103615 0.41134669274542 35.453 > 3 13 Cl 0.12169856103615 0.33522634083493 0.16134669274542 35.453 > 4 14 Cl 0.62169856103615 0.33522634083493 0.16134669274542 35.453 > 4 15 Cl 0.12169856103615 0.83522634083493 0.16134669274542 35.453 > 4 16 Cl 0.62169856103615 0.83522634083493 0.16134669274542 35.453 > 4 17 Cl 0.37830143896385 0.41477365916507 0.08865330725458 35.453 > 5 18 Cl 0.87830143896385 0.41477365916507 0.08865330725458 35.453 > 5 19 Cl 0.37830143896385 0.91477365916507 0.08865330725458 35.453 > 5 20 Cl 0.87830143896385 0.91477365916507 0.08865330725458 35.453 > 5 21 Cl 0.08522634083493 0.12830143896385 0.33865330725458 35.453 > 6 22 Cl 0.58522634083493 0.12830143896385 0.33865330725458 35.453 > 6 23 Cl 0.08522634083493 0.62830143896385 0.33865330725458 35.453 > 6 24 Cl 0.58522634083493 0.62830143896385 0.33865330725458 35.453 > 6 25 Cl 0.41477365916507 0.37169856103615 0.33865330725458 35.453 > 7 26 Cl 0.91477365916507 0.37169856103615 0.33865330725458 35.453 > 7 27 Cl 0.41477365916507 0.87169856103615 0.33865330725458 35.453 > 7 28 Cl 0.91477365916507 0.87169856103615 0.33865330725458 35.453 > 7 29 Cl 0.12169856103615 0.08522634083493 0.08865330725458 35.453 > 8 30 Cl 0.62169856103615 0.08522634083493 0.08865330725458 35.453 > 8 31 Cl 0.12169856103615 0.58522634083493 0.08865330725458 35.453 > 8 32 Cl 0.62169856103615 0.58522634083493 0.08865330725458 35.453 > 8 33 Cl 0.12830143896385 0.41477365916507 0.66134669274542 35.453 > 1 34 Cl 0.62830143896385 0.41477365916507 0.66134669274542 35.453 > 1 35 Cl 0.12830143896385 0.91477365916507 0.66134669274542 35.453 > 1 36 Cl 0.62830143896385 0.91477365916507 0.66134669274542 35.453 > 1 37 Cl 0.08522634083493 0.37830143896385 0.91134669274542 35.453 > 2 38 Cl 0.58522634083493 0.37830143896385 0.91134669274542 35.453 > 2 39 Cl 0.08522634083493 0.87830143896385 0.91134669274542 35.453 > 2 40 Cl 0.58522634083493 0.87830143896385 0.91134669274542 35.453 > 2 41 Cl 0.41477365916507 0.12169856103615 0.91134669274542 35.453 > 3 42 Cl 0.91477365916507 0.12169856103615 0.91134669274542 35.453 > 3 43 Cl 0.41477365916507 0.62169856103615 0.91134669274542 35.453 > 3 44 Cl 0.91477365916507 0.62169856103615 0.91134669274542 35.453 > 3 45 Cl 0.37169856103615 0.08522634083493 0.66134669274542 35.453 > 4 46 Cl 0.87169856103615 0.08522634083493 0.66134669274542 35.453 > 4 47 Cl 0.37169856103615 0.58522634083493 0.66134669274542 35.453 > 4 48 Cl 0.87169856103615 0.58522634083493 0.66134669274542 35.453 > 4 49 Cl 0.12830143896385 0.16477365916507 0.58865330725458 35.453 > 5 50 Cl 0.62830143896385 0.16477365916507 0.58865330725458 35.453 > 5 51 Cl 0.12830143896385 0.66477365916507 0.58865330725458 35.453 > 5 52 Cl 0.62830143896385 0.66477365916507 0.58865330725458 35.453 > 5 53 Cl 0.33522634083493 0.37830143896385 0.83865330725458 35.453 > 6 54 Cl 0.83522634083493 0.37830143896385 0.83865330725458 35.453 > 6 55 Cl 0.33522634083493 0.87830143896385 0.83865330725458 35.453 > 6 56 Cl 0.83522634083493 0.87830143896385 0.83865330725458 35.453 > 6 57 Cl 0.16477365916507 0.12169856103615 0.83865330725458 35.453 > 7 58 Cl 0.66477365916507 0.12169856103615 0.83865330725458 35.453 > 7 59 Cl 0.16477365916507 0.62169856103615 0.83865330725458 35.453 > 7 60 Cl 0.66477365916507 0.62169856103615 0.83865330725458 35.453 > 7 61 Cl 0.37169856103615 0.33522634083493 0.58865330725458 35.453 > 8 62 Cl 0.87169856103615 0.33522634083493 0.58865330725458 35.453 > 8 63 Cl 0.37169856103615 0.83522634083493 0.58865330725458 35.453 > 8 64 Cl 0.87169856103615 0.83522634083493 0.58865330725458 35.453 > 8 *65 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 9 66 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 9 67 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 9 68 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 9 69 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 10 70 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 10 71 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 10 72 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 10 *73 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 11 74 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 11 75 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 11 76 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 11 77 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 12 78 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 12 79 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 12 80 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 12 81 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 9 82 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 9 83 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 9 84 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 9 85 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 10 86 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 10 87 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 10 88 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 10 89 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 11 90 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 11 91 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 11 92 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 11 93 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 12 94 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 12 95 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 12 96 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0941748 -0.0000000 0.0000000 0.0000000 4.0941748 0.0000000 0.0000000 0.0000000 4.0434397 -------------------------- Born effective charges -------------------------- 1 Cl -1.4026350 -0.5644967 -0.4777410 -0.5189668 -1.1413365 -0.1706233 -0.5438621 -0.2154880 -1.2293734 2 Cl -1.1413365 0.5189668 0.1706233 0.5644967 -1.4026350 -0.4777410 0.2154880 -0.5438621 -1.2293734 3 Cl -1.1413365 0.5189668 -0.1706233 0.5644967 -1.4026350 0.4777410 -0.2154880 0.5438621 -1.2293734 4 Cl -1.4026350 -0.5644967 0.4777410 -0.5189668 -1.1413365 0.1706233 0.5438621 0.2154880 -1.2293734 5 Cl -1.4026350 -0.5644967 0.4777410 -0.5189668 -1.1413365 0.1706233 0.5438621 0.2154880 -1.2293734 6 Cl -1.1413365 0.5189668 -0.1706233 0.5644967 -1.4026350 0.4777410 -0.2154880 0.5438621 -1.2293734 7 Cl -1.1413365 0.5189668 0.1706233 0.5644967 -1.4026350 -0.4777410 0.2154880 -0.5438621 -1.2293734 8 Cl -1.4026350 -0.5644967 -0.4777410 -0.5189668 -1.1413365 -0.1706233 -0.5438621 -0.2154880 -1.2293734 9 Tl 1.9874272 -0.0932603 0.0000000 0.0932603 1.9874272 0.0000000 0.0000000 0.0000000 1.8987844 10 Tl 1.9874272 -0.0932603 0.0000000 0.0932603 1.9874272 0.0000000 0.0000000 0.0000000 1.8987844 11 Tl 3.1005158 0.1843200 0.0000000 -0.1843200 3.1005158 0.0000000 0.0000000 0.0000000 3.0187093 12 Tl 3.1005158 0.1843200 0.0000000 -0.1843200 3.1005158 0.0000000 0.0000000 0.0000000 3.0187093 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6768/6768 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.017 Solver_block: 100 / 240 - Time: 0.542 Solver_block: 200 / 240 - Time: 0.557 Solver_block: 240 / 240 - Time: 0.298 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.428 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6768/6768 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), 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 06:06:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:06:32]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.468637500000000 3.468637500000000 7.540828125000000 b 3.468637500000000 -3.468637500000000 7.540828125000000 c 3.468637500000000 3.468637500000000 -7.540828125000000 Atomic positions (fractional): 1 Cl 0.49089401107556 0.91794957067312 0.08615019625786 35.453 2 Cl 0.66794957067313 0.08179937441527 0.92705555959756 35.453 3 Cl 0.15474381481771 0.74089401107556 0.07294444040244 35.453 4 Cl 0.83179937441527 0.40474381481771 0.91384980374214 35.453 5 Cl 0.91820062558473 0.84525618518229 0.58615019625786 35.453 6 Cl 0.59525618518229 0.50910598892444 0.42705555959756 35.453 7 Cl 0.08205042932688 0.16820062558473 0.57294444040244 35.453 8 Cl 0.25910598892444 0.33205042932688 0.41384980374214 35.453 9 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 10 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 11 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 12 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.874549999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.874549999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.081656250000000 Atomic positions (fractional): 1 Cl 0.37830143896385 0.16477365916507 0.16134669274542 35.453 > 1 2 Cl 0.87830143896385 0.16477365916507 0.16134669274542 35.453 > 1 3 Cl 0.37830143896385 0.66477365916507 0.16134669274542 35.453 > 1 4 Cl 0.87830143896385 0.66477365916507 0.16134669274542 35.453 > 1 5 Cl 0.33522634083493 0.12830143896385 0.41134669274542 35.453 > 5 6 Cl 0.83522634083493 0.12830143896385 0.41134669274542 35.453 > 5 7 Cl 0.33522634083493 0.62830143896385 0.41134669274542 35.453 > 5 8 Cl 0.83522634083493 0.62830143896385 0.41134669274542 35.453 > 5 9 Cl 0.16477365916507 0.37169856103615 0.41134669274542 35.453 > 9 10 Cl 0.66477365916507 0.37169856103615 0.41134669274542 35.453 > 9 11 Cl 0.16477365916507 0.87169856103615 0.41134669274542 35.453 > 9 12 Cl 0.66477365916507 0.87169856103615 0.41134669274542 35.453 > 9 13 Cl 0.12169856103615 0.33522634083493 0.16134669274542 35.453 > 13 14 Cl 0.62169856103615 0.33522634083493 0.16134669274542 35.453 > 13 15 Cl 0.12169856103615 0.83522634083493 0.16134669274542 35.453 > 13 16 Cl 0.62169856103615 0.83522634083493 0.16134669274542 35.453 > 13 17 Cl 0.37830143896385 0.41477365916507 0.08865330725458 35.453 > 17 18 Cl 0.87830143896385 0.41477365916507 0.08865330725458 35.453 > 17 19 Cl 0.37830143896385 0.91477365916507 0.08865330725458 35.453 > 17 20 Cl 0.87830143896385 0.91477365916507 0.08865330725458 35.453 > 17 21 Cl 0.08522634083493 0.12830143896385 0.33865330725458 35.453 > 21 22 Cl 0.58522634083493 0.12830143896385 0.33865330725458 35.453 > 21 23 Cl 0.08522634083493 0.62830143896385 0.33865330725458 35.453 > 21 24 Cl 0.58522634083493 0.62830143896385 0.33865330725458 35.453 > 21 25 Cl 0.41477365916507 0.37169856103615 0.33865330725458 35.453 > 25 26 Cl 0.91477365916507 0.37169856103615 0.33865330725458 35.453 > 25 27 Cl 0.41477365916507 0.87169856103615 0.33865330725458 35.453 > 25 28 Cl 0.91477365916507 0.87169856103615 0.33865330725458 35.453 > 25 29 Cl 0.12169856103615 0.08522634083493 0.08865330725458 35.453 > 29 30 Cl 0.62169856103615 0.08522634083493 0.08865330725458 35.453 > 29 31 Cl 0.12169856103615 0.58522634083493 0.08865330725458 35.453 > 29 32 Cl 0.62169856103615 0.58522634083493 0.08865330725458 35.453 > 29 33 Cl 0.12830143896385 0.41477365916507 0.66134669274542 35.453 > 1 34 Cl 0.62830143896385 0.41477365916507 0.66134669274542 35.453 > 1 35 Cl 0.12830143896385 0.91477365916507 0.66134669274542 35.453 > 1 36 Cl 0.62830143896385 0.91477365916507 0.66134669274542 35.453 > 1 37 Cl 0.08522634083493 0.37830143896385 0.91134669274542 35.453 > 5 38 Cl 0.58522634083493 0.37830143896385 0.91134669274542 35.453 > 5 39 Cl 0.08522634083493 0.87830143896385 0.91134669274542 35.453 > 5 40 Cl 0.58522634083493 0.87830143896385 0.91134669274542 35.453 > 5 41 Cl 0.41477365916507 0.12169856103615 0.91134669274542 35.453 > 9 42 Cl 0.91477365916507 0.12169856103615 0.91134669274542 35.453 > 9 43 Cl 0.41477365916507 0.62169856103615 0.91134669274542 35.453 > 9 44 Cl 0.91477365916507 0.62169856103615 0.91134669274542 35.453 > 9 45 Cl 0.37169856103615 0.08522634083493 0.66134669274542 35.453 > 13 46 Cl 0.87169856103615 0.08522634083493 0.66134669274542 35.453 > 13 47 Cl 0.37169856103615 0.58522634083493 0.66134669274542 35.453 > 13 48 Cl 0.87169856103615 0.58522634083493 0.66134669274542 35.453 > 13 49 Cl 0.12830143896385 0.16477365916507 0.58865330725458 35.453 > 17 50 Cl 0.62830143896385 0.16477365916507 0.58865330725458 35.453 > 17 51 Cl 0.12830143896385 0.66477365916507 0.58865330725458 35.453 > 17 52 Cl 0.62830143896385 0.66477365916507 0.58865330725458 35.453 > 17 53 Cl 0.33522634083493 0.37830143896385 0.83865330725458 35.453 > 21 54 Cl 0.83522634083493 0.37830143896385 0.83865330725458 35.453 > 21 55 Cl 0.33522634083493 0.87830143896385 0.83865330725458 35.453 > 21 56 Cl 0.83522634083493 0.87830143896385 0.83865330725458 35.453 > 21 57 Cl 0.16477365916507 0.12169856103615 0.83865330725458 35.453 > 25 58 Cl 0.66477365916507 0.12169856103615 0.83865330725458 35.453 > 25 59 Cl 0.16477365916507 0.62169856103615 0.83865330725458 35.453 > 25 60 Cl 0.66477365916507 0.62169856103615 0.83865330725458 35.453 > 25 61 Cl 0.37169856103615 0.33522634083493 0.58865330725458 35.453 > 29 62 Cl 0.87169856103615 0.33522634083493 0.58865330725458 35.453 > 29 63 Cl 0.37169856103615 0.83522634083493 0.58865330725458 35.453 > 29 64 Cl 0.87169856103615 0.83522634083493 0.58865330725458 35.453 > 29 65 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 65 66 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 65 67 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 65 68 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 65 69 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 69 70 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 69 71 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 69 72 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 69 73 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 73 74 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 73 75 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 73 76 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 73 77 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 77 78 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 77 79 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 77 80 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 77 81 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 65 82 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 65 83 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 65 84 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 65 85 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 69 86 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 69 87 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 69 88 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 69 89 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 73 90 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 73 91 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 73 92 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 73 93 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 77 94 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 77 95 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 77 96 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0941748 -0.0000000 0.0000000 0.0000000 4.0941748 0.0000000 0.0000000 0.0000000 4.0434397 -------------------------- Born effective charges -------------------------- 1 Cl -1.4026350 -0.5644967 -0.4777410 -0.5189668 -1.1413365 -0.1706233 -0.5438621 -0.2154880 -1.2293734 2 Cl -1.1413365 0.5189668 0.1706233 0.5644967 -1.4026350 -0.4777410 0.2154880 -0.5438621 -1.2293734 3 Cl -1.1413365 0.5189668 -0.1706233 0.5644967 -1.4026350 0.4777410 -0.2154880 0.5438621 -1.2293734 4 Cl -1.4026350 -0.5644967 0.4777410 -0.5189668 -1.1413365 0.1706233 0.5438621 0.2154880 -1.2293734 5 Cl -1.4026350 -0.5644967 0.4777410 -0.5189668 -1.1413365 0.1706233 0.5438621 0.2154880 -1.2293734 6 Cl -1.1413365 0.5189668 -0.1706233 0.5644967 -1.4026350 0.4777410 -0.2154880 0.5438621 -1.2293734 7 Cl -1.1413365 0.5189668 0.1706233 0.5644967 -1.4026350 -0.4777410 0.2154880 -0.5438621 -1.2293734 8 Cl -1.4026350 -0.5644967 -0.4777410 -0.5189668 -1.1413365 -0.1706233 -0.5438621 -0.2154880 -1.2293734 9 Tl 1.9874272 -0.0932603 0.0000000 0.0932603 1.9874272 0.0000000 0.0000000 0.0000000 1.8987844 10 Tl 1.9874272 -0.0932603 0.0000000 0.0932603 1.9874272 0.0000000 0.0000000 0.0000000 1.8987844 11 Tl 3.1005158 0.1843200 0.0000000 -0.1843200 3.1005158 0.0000000 0.0000000 0.0000000 3.0187093 12 Tl 3.1005158 0.1843200 0.0000000 -0.1843200 3.1005158 0.0000000 0.0000000 0.0000000 3.0187093 ---------------------------------------------------------------------------- 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[ 65, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) 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 06:06:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:06:41]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.468637500000000 3.468637500000000 7.540828125000000 b 3.468637500000000 -3.468637500000000 7.540828125000000 c 3.468637500000000 3.468637500000000 -7.540828125000000 Atomic positions (fractional): 1 Cl 0.49089401107556 0.91794957067312 0.08615019625786 35.453 2 Cl 0.66794957067313 0.08179937441527 0.92705555959756 35.453 3 Cl 0.15474381481771 0.74089401107556 0.07294444040244 35.453 4 Cl 0.83179937441527 0.40474381481771 0.91384980374214 35.453 5 Cl 0.91820062558473 0.84525618518229 0.58615019625786 35.453 6 Cl 0.59525618518229 0.50910598892444 0.42705555959756 35.453 7 Cl 0.08205042932688 0.16820062558473 0.57294444040244 35.453 8 Cl 0.25910598892444 0.33205042932688 0.41384980374214 35.453 9 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 10 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 11 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 12 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.874549999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.874549999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.081656250000000 Atomic positions (fractional): 1 Cl 0.37830143896385 0.16477365916507 0.16134669274542 35.453 > 1 2 Cl 0.87830143896385 0.16477365916507 0.16134669274542 35.453 > 1 3 Cl 0.37830143896385 0.66477365916507 0.16134669274542 35.453 > 1 4 Cl 0.87830143896385 0.66477365916507 0.16134669274542 35.453 > 1 5 Cl 0.33522634083493 0.12830143896385 0.41134669274542 35.453 > 5 6 Cl 0.83522634083493 0.12830143896385 0.41134669274542 35.453 > 5 7 Cl 0.33522634083493 0.62830143896385 0.41134669274542 35.453 > 5 8 Cl 0.83522634083493 0.62830143896385 0.41134669274542 35.453 > 5 9 Cl 0.16477365916507 0.37169856103615 0.41134669274542 35.453 > 9 10 Cl 0.66477365916507 0.37169856103615 0.41134669274542 35.453 > 9 11 Cl 0.16477365916507 0.87169856103615 0.41134669274542 35.453 > 9 12 Cl 0.66477365916507 0.87169856103615 0.41134669274542 35.453 > 9 13 Cl 0.12169856103615 0.33522634083493 0.16134669274542 35.453 > 13 14 Cl 0.62169856103615 0.33522634083493 0.16134669274542 35.453 > 13 15 Cl 0.12169856103615 0.83522634083493 0.16134669274542 35.453 > 13 16 Cl 0.62169856103615 0.83522634083493 0.16134669274542 35.453 > 13 17 Cl 0.37830143896385 0.41477365916507 0.08865330725458 35.453 > 17 18 Cl 0.87830143896385 0.41477365916507 0.08865330725458 35.453 > 17 19 Cl 0.37830143896385 0.91477365916507 0.08865330725458 35.453 > 17 20 Cl 0.87830143896385 0.91477365916507 0.08865330725458 35.453 > 17 21 Cl 0.08522634083493 0.12830143896385 0.33865330725458 35.453 > 21 22 Cl 0.58522634083493 0.12830143896385 0.33865330725458 35.453 > 21 23 Cl 0.08522634083493 0.62830143896385 0.33865330725458 35.453 > 21 24 Cl 0.58522634083493 0.62830143896385 0.33865330725458 35.453 > 21 25 Cl 0.41477365916507 0.37169856103615 0.33865330725458 35.453 > 25 26 Cl 0.91477365916507 0.37169856103615 0.33865330725458 35.453 > 25 27 Cl 0.41477365916507 0.87169856103615 0.33865330725458 35.453 > 25 28 Cl 0.91477365916507 0.87169856103615 0.33865330725458 35.453 > 25 29 Cl 0.12169856103615 0.08522634083493 0.08865330725458 35.453 > 29 30 Cl 0.62169856103615 0.08522634083493 0.08865330725458 35.453 > 29 31 Cl 0.12169856103615 0.58522634083493 0.08865330725458 35.453 > 29 32 Cl 0.62169856103615 0.58522634083493 0.08865330725458 35.453 > 29 33 Cl 0.12830143896385 0.41477365916507 0.66134669274542 35.453 > 1 34 Cl 0.62830143896385 0.41477365916507 0.66134669274542 35.453 > 1 35 Cl 0.12830143896385 0.91477365916507 0.66134669274542 35.453 > 1 36 Cl 0.62830143896385 0.91477365916507 0.66134669274542 35.453 > 1 37 Cl 0.08522634083493 0.37830143896385 0.91134669274542 35.453 > 5 38 Cl 0.58522634083493 0.37830143896385 0.91134669274542 35.453 > 5 39 Cl 0.08522634083493 0.87830143896385 0.91134669274542 35.453 > 5 40 Cl 0.58522634083493 0.87830143896385 0.91134669274542 35.453 > 5 41 Cl 0.41477365916507 0.12169856103615 0.91134669274542 35.453 > 9 42 Cl 0.91477365916507 0.12169856103615 0.91134669274542 35.453 > 9 43 Cl 0.41477365916507 0.62169856103615 0.91134669274542 35.453 > 9 44 Cl 0.91477365916507 0.62169856103615 0.91134669274542 35.453 > 9 45 Cl 0.37169856103615 0.08522634083493 0.66134669274542 35.453 > 13 46 Cl 0.87169856103615 0.08522634083493 0.66134669274542 35.453 > 13 47 Cl 0.37169856103615 0.58522634083493 0.66134669274542 35.453 > 13 48 Cl 0.87169856103615 0.58522634083493 0.66134669274542 35.453 > 13 49 Cl 0.12830143896385 0.16477365916507 0.58865330725458 35.453 > 17 50 Cl 0.62830143896385 0.16477365916507 0.58865330725458 35.453 > 17 51 Cl 0.12830143896385 0.66477365916507 0.58865330725458 35.453 > 17 52 Cl 0.62830143896385 0.66477365916507 0.58865330725458 35.453 > 17 53 Cl 0.33522634083493 0.37830143896385 0.83865330725458 35.453 > 21 54 Cl 0.83522634083493 0.37830143896385 0.83865330725458 35.453 > 21 55 Cl 0.33522634083493 0.87830143896385 0.83865330725458 35.453 > 21 56 Cl 0.83522634083493 0.87830143896385 0.83865330725458 35.453 > 21 57 Cl 0.16477365916507 0.12169856103615 0.83865330725458 35.453 > 25 58 Cl 0.66477365916507 0.12169856103615 0.83865330725458 35.453 > 25 59 Cl 0.16477365916507 0.62169856103615 0.83865330725458 35.453 > 25 60 Cl 0.66477365916507 0.62169856103615 0.83865330725458 35.453 > 25 61 Cl 0.37169856103615 0.33522634083493 0.58865330725458 35.453 > 29 62 Cl 0.87169856103615 0.33522634083493 0.58865330725458 35.453 > 29 63 Cl 0.37169856103615 0.83522634083493 0.58865330725458 35.453 > 29 64 Cl 0.87169856103615 0.83522634083493 0.58865330725458 35.453 > 29 65 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 65 66 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 65 67 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 65 68 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 65 69 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 69 70 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 69 71 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 69 72 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 69 73 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 73 74 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 73 75 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 73 76 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 73 77 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 77 78 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 77 79 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 77 80 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 77 81 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 65 82 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 65 83 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 65 84 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 65 85 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 69 86 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 69 87 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 69 88 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 69 89 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 73 90 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 73 91 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 73 92 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 73 93 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 77 94 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 77 95 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 77 96 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0941748 -0.0000000 0.0000000 0.0000000 4.0941748 0.0000000 0.0000000 0.0000000 4.0434397 -------------------------- Born effective charges -------------------------- 1 Cl -1.4026350 -0.5644967 -0.4777410 -0.5189668 -1.1413365 -0.1706233 -0.5438621 -0.2154880 -1.2293734 2 Cl -1.1413365 0.5189668 0.1706233 0.5644967 -1.4026350 -0.4777410 0.2154880 -0.5438621 -1.2293734 3 Cl -1.1413365 0.5189668 -0.1706233 0.5644967 -1.4026350 0.4777410 -0.2154880 0.5438621 -1.2293734 4 Cl -1.4026350 -0.5644967 0.4777410 -0.5189668 -1.1413365 0.1706233 0.5438621 0.2154880 -1.2293734 5 Cl -1.4026350 -0.5644967 0.4777410 -0.5189668 -1.1413365 0.1706233 0.5438621 0.2154880 -1.2293734 6 Cl -1.1413365 0.5189668 -0.1706233 0.5644967 -1.4026350 0.4777410 -0.2154880 0.5438621 -1.2293734 7 Cl -1.1413365 0.5189668 0.1706233 0.5644967 -1.4026350 -0.4777410 0.2154880 -0.5438621 -1.2293734 8 Cl -1.4026350 -0.5644967 -0.4777410 -0.5189668 -1.1413365 -0.1706233 -0.5438621 -0.2154880 -1.2293734 9 Tl 1.9874272 -0.0932603 0.0000000 0.0932603 1.9874272 0.0000000 0.0000000 0.0000000 1.8987844 10 Tl 1.9874272 -0.0932603 0.0000000 0.0932603 1.9874272 0.0000000 0.0000000 0.0000000 1.8987844 11 Tl 3.1005158 0.1843200 0.0000000 -0.1843200 3.1005158 0.0000000 0.0000000 0.0000000 3.0187093 12 Tl 3.1005158 0.1843200 0.0000000 -0.1843200 3.1005158 0.0000000 0.0000000 0.0000000 3.0187093 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) 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: [ 1 7 42 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 3 3 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: 0.58, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 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 0.704 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 -0.000) 0.000 0.818 ( 0.000 -0.000 0.000) 0.000 1.025 ( -0.000 0.000 0.000) 0.000 1.025 ( 0.000 -0.000 0.000) 0.000 1.197 ( 0.000 0.000 -0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 -0.000) 0.000 1.566 ( 0.000 -0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 -0.000) 0.000 1.739 ( 0.000 0.000 -0.000) 0.000 1.739 ( 0.000 -0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 -0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 -0.000) 0.000 2.793 ( 0.000 -0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 -0.000 -0.000) 0.000 3.322 ( -0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.625 ( -0.000 0.000 -0.000) 0.000 7.571 ( -0.000 0.000 -0.000) 0.000 7.631 ( 0.000 0.000 0.000) 0.000 7.810 ( 0.000 0.000 -0.000) 0.000 7.810 ( -0.000 -0.000 -0.000) 0.000 7.936 ( 0.000 -0.000 0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000 8.044 ( -0.000 0.000 0.000) 0.000 8.136 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 15.719 -5.124 -0.000) 16.533 0.278 ( 7.422 6.819 -0.000) 10.079 0.653 ( 9.979 17.287 0.000) 19.960 0.730 ( 0.811 1.573 0.000) 1.770 0.817 ( 0.492 -0.994 -0.000) 1.109 0.855 ( 0.677 1.202 0.000) 1.380 1.041 ( 0.513 1.211 0.000) 1.315 1.186 ( 0.666 -0.080 -0.000) 0.671 1.337 ( -5.681 -4.280 0.000) 7.113 1.422 ( -1.953 -2.749 0.000) 3.372 1.527 ( 1.025 0.877 -0.000) 1.349 1.539 ( -0.151 0.528 0.000) 0.549 1.587 ( -1.602 -2.734 -0.000) 3.169 1.644 ( -2.675 -4.237 -0.000) 5.010 1.695 ( 0.381 1.634 0.000) 1.677 1.811 ( 2.070 3.050 -0.000) 3.686 2.006 ( 1.025 1.410 -0.000) 1.743 2.479 ( 1.237 -0.542 -0.000) 1.351 2.544 ( 1.955 3.542 0.000) 4.045 2.643 ( -2.394 -0.073 0.000) 2.395 2.758 ( -1.748 -0.875 0.000) 1.955 2.844 ( 5.720 -0.089 -0.000) 5.721 3.197 ( -0.051 -2.870 -0.000) 2.870 3.219 ( -2.817 0.853 0.000) 2.943 3.314 ( -0.154 -0.680 -0.000) 0.697 3.332 ( 0.436 0.955 0.000) 1.050 3.533 ( -2.258 -1.773 0.000) 2.871 3.583 ( -2.042 -2.341 0.000) 3.106 7.590 ( 0.942 0.861 -0.000) 1.276 7.608 ( -1.024 -0.159 0.000) 1.036 7.813 ( 1.009 -0.902 -0.000) 1.353 7.911 ( -0.215 -1.673 -0.000) 1.687 7.959 ( 0.304 0.953 0.000) 1.001 8.041 ( -0.243 0.145 0.000) 0.283 8.148 ( 0.538 0.260 -0.000) 0.598 8.588 ( -2.613 -0.477 0.000) 2.656 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 11.698 -4.545 -0.000) 12.550 0.549 ( 5.981 4.245 -0.000) 7.334 0.772 ( -0.807 1.521 0.000) 1.722 0.782 ( 0.282 -3.018 -0.000) 3.031 0.838 ( -1.056 -1.964 -0.000) 2.230 1.016 ( -1.832 4.391 0.000) 4.758 1.117 ( -0.073 4.003 0.000) 4.003 1.150 ( -4.969 -2.470 0.000) 5.549 1.250 ( -3.223 -1.454 0.000) 3.536 1.282 ( 5.124 3.167 -0.000) 6.024 1.388 ( 2.264 -7.332 -0.000) 7.673 1.463 ( -3.462 -0.599 0.000) 3.514 1.570 ( 1.939 -3.039 -0.000) 3.605 1.683 ( 1.008 -0.285 -0.000) 1.047 1.686 ( -3.122 1.873 0.000) 3.641 1.899 ( -0.823 1.511 0.000) 1.721 2.115 ( 3.201 6.593 0.000) 7.329 2.487 ( 1.730 -2.555 -0.000) 3.086 2.621 ( -0.041 0.169 0.000) 0.174 2.625 ( -0.587 2.032 0.000) 2.115 2.710 ( -0.728 -0.044 0.000) 0.729 2.949 ( 5.997 -1.722 -0.000) 6.239 3.143 ( -2.830 -1.105 0.000) 3.038 3.161 ( -1.645 -0.760 0.000) 1.812 3.300 ( -0.474 0.008 0.000) 0.474 3.342 ( -0.921 0.033 0.000) 0.922 3.440 ( -3.225 -0.692 0.000) 3.298 3.452 ( -2.376 -4.604 -0.000) 5.181 7.612 ( -1.566 3.150 0.000) 3.518 7.636 ( 1.433 0.846 -0.000) 1.664 7.808 ( 1.107 -1.665 -0.000) 1.999 7.888 ( 1.988 -1.851 -0.000) 2.716 7.959 ( -0.164 -0.934 -0.000) 0.948 8.047 ( -0.692 1.505 0.000) 1.657 8.154 ( 0.635 -0.975 -0.000) 1.163 8.471 ( -5.842 -2.625 0.000) 6.405 ======================= Grid point 3 (4/52) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 6.296 -1.993 -0.000) 6.604 0.601 ( -0.664 -2.118 -0.000) 2.220 0.742 ( -2.092 0.030 0.000) 2.093 0.766 ( -1.552 1.335 0.000) 2.047 0.791 ( 0.732 -2.290 -0.000) 2.404 0.799 ( -5.767 -5.029 0.000) 7.652 1.081 ( 1.900 0.168 -0.000) 1.907 1.153 ( -3.935 2.235 0.000) 4.525 1.318 ( 4.045 1.344 -0.000) 4.263 1.403 ( 3.138 0.133 -0.000) 3.141 1.414 ( -0.788 0.751 0.000) 1.089 1.435 ( -0.813 0.434 0.000) 0.921 1.529 ( 3.698 -1.772 -0.000) 4.100 1.626 ( -2.835 -2.208 0.000) 3.593 1.712 ( -0.786 5.140 0.000) 5.200 1.834 ( -1.986 -3.739 -0.000) 4.233 2.308 ( 0.438 6.360 0.000) 6.375 2.422 ( 0.431 -5.385 -0.000) 5.402 2.623 ( 1.427 -1.595 -0.000) 2.140 2.626 ( -1.505 1.055 0.000) 1.838 2.791 ( 3.438 5.445 0.000) 6.440 3.001 ( -5.257 -4.299 0.000) 6.791 3.025 ( 6.309 -2.739 -0.000) 6.878 3.105 ( -4.759 0.917 0.000) 4.846 3.275 ( -0.266 -0.582 -0.000) 0.640 3.298 ( -1.727 -0.764 0.000) 1.888 3.387 ( 2.288 -1.935 -0.000) 2.997 3.398 ( -2.519 1.901 0.000) 3.156 7.651 ( -2.982 4.613 0.000) 5.492 7.667 ( 2.339 -1.968 -0.000) 3.056 7.808 ( 0.860 0.328 -0.000) 0.921 7.862 ( -0.942 -2.369 -0.000) 2.549 8.015 ( 7.051 0.659 -0.000) 7.082 8.076 ( -1.281 3.025 0.000) 3.285 8.134 ( 0.962 -2.172 -0.000) 2.375 8.254 ( -7.906 -3.708 0.000) 8.732 ======================= Grid point 7 (5/52) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 3.043 -8.361 -0.282) 8.902 0.515 ( 4.870 -7.760 -4.036) 10.012 0.722 ( -0.552 1.202 -1.782) 2.219 0.796 ( 1.153 1.903 1.916) 2.936 0.831 ( -0.876 -0.995 1.794) 2.231 0.952 ( -3.665 -13.452 -7.369) 15.770 1.120 ( -0.156 -0.445 3.005) 3.042 1.174 ( -0.512 -4.120 -1.402) 4.382 1.281 ( -1.695 4.073 2.620) 5.130 1.343 ( -0.327 1.242 3.916) 4.122 1.426 ( 0.350 0.010 -1.278) 1.325 1.460 ( 4.537 -0.138 0.306) 4.549 1.556 ( -0.434 2.475 0.624) 2.589 1.680 ( 1.122 2.851 0.064) 3.064 1.746 ( -0.712 -1.111 -0.588) 1.445 1.793 ( -2.084 1.354 1.697) 3.009 2.113 ( -0.817 -0.732 -7.993) 8.068 2.473 ( 2.029 -1.253 2.392) 3.378 2.502 ( -0.894 -2.157 5.018) 5.535 2.655 ( -1.922 0.987 1.218) 2.480 2.803 ( -0.968 -0.574 -3.238) 3.428 2.897 ( 4.991 -3.145 -3.123) 6.675 3.090 ( -0.937 3.599 1.156) 3.894 3.175 ( 0.001 -4.484 2.670) 5.218 3.255 ( -0.886 -1.236 0.589) 1.631 3.420 ( -0.402 4.025 2.591) 4.804 3.561 ( 0.633 4.444 -5.615) 7.188 3.596 ( -0.224 3.753 -2.347) 4.432 7.579 ( 1.104 2.553 -0.552) 2.836 7.606 ( -1.242 0.409 -0.377) 1.361 7.822 ( 0.237 -0.406 -1.230) 1.317 7.924 ( 1.419 0.376 -0.184) 1.480 7.957 ( -0.851 -0.797 -0.220) 1.186 8.083 ( -0.164 -1.070 -2.496) 2.720 8.159 ( 0.776 -0.548 0.055) 0.952 8.509 ( -1.427 -0.742 5.968) 6.181 ======================= Grid point 8 (6/52) ======================= q-point: (-0.31 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 4.548 -4.379 -5.214) 8.188 0.373 ( 0.614 -10.081 -5.718) 11.606 0.719 ( 2.579 -2.199 -1.217) 3.601 0.774 ( 7.752 -3.109 -5.759) 10.146 0.818 ( 1.491 -1.793 -1.063) 2.562 0.837 ( 1.117 -1.213 0.144) 1.655 1.079 ( 1.340 -0.771 -2.757) 3.161 1.127 ( -0.483 -0.315 3.840) 3.883 1.320 ( -3.631 4.727 1.671) 6.190 1.357 ( 3.180 -3.397 6.919) 8.338 1.389 ( 0.195 0.768 1.977) 2.130 1.524 ( -1.164 -2.241 0.844) 2.663 1.595 ( -2.008 1.250 -0.207) 2.374 1.683 ( -2.419 3.447 -2.043) 4.681 1.771 ( 0.952 2.502 1.591) 3.114 1.793 ( -0.169 -1.794 1.497) 2.342 2.117 ( 0.794 -0.094 -9.167) 9.202 2.443 ( -0.422 -0.963 2.902) 3.086 2.474 ( 2.166 -1.750 3.987) 4.863 2.659 ( 1.096 1.520 0.673) 1.991 2.801 ( -1.076 1.725 -3.825) 4.332 2.871 ( -0.397 -5.245 -2.443) 5.800 3.063 ( 6.556 -4.918 4.900) 9.549 3.196 ( -2.239 0.571 0.227) 2.322 3.217 ( 0.330 1.839 0.488) 1.932 3.460 ( -1.324 1.544 4.772) 5.188 3.624 ( -4.671 3.686 -4.458) 7.435 3.648 ( -4.799 5.458 -7.289) 10.293 7.581 ( -1.851 1.523 -0.072) 2.398 7.674 ( -0.000 -0.056 -4.145) 4.145 7.810 ( 0.230 0.124 0.140) 0.296 7.911 ( -1.615 0.326 -0.413) 1.699 7.963 ( 0.840 -0.228 -0.267) 0.910 8.061 ( -0.092 -0.072 -1.262) 1.267 8.150 ( 0.225 -0.836 -0.085) 0.870 8.475 ( 2.657 -1.050 7.498) 8.024 ======================= Grid point 10 (7/52) ======================= q-point: (-0.31 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 1.734 4.971 1.622) 5.509 0.638 ( 3.441 0.219 0.709) 3.521 0.725 ( -0.679 1.998 1.086) 2.373 0.762 ( -1.755 -1.288 1.879) 2.876 0.817 ( 1.138 -2.526 1.869) 3.342 1.038 ( 0.403 -4.641 -1.057) 4.777 1.127 ( -2.009 -2.899 -3.071) 4.677 1.142 ( 0.739 -2.726 -1.805) 3.352 1.262 ( 5.258 1.229 -1.371) 5.571 1.319 ( 3.189 1.443 2.552) 4.331 1.406 ( -3.632 -0.535 0.020) 3.671 1.515 ( -1.730 -1.395 3.483) 4.131 1.559 ( 1.110 1.417 0.099) 1.802 1.655 ( -4.237 -1.114 0.004) 4.381 1.693 ( 1.976 -0.487 -1.469) 2.510 1.794 ( -0.381 2.569 0.616) 2.669 2.164 ( 2.721 2.907 -6.403) 7.540 2.489 ( -0.779 -0.875 4.238) 4.397 2.540 ( -0.476 2.415 2.223) 3.316 2.634 ( 1.077 -0.291 -0.820) 1.385 2.800 ( 2.576 -2.692 -1.145) 3.898 2.966 ( -6.109 0.847 0.903) 6.233 3.063 ( 3.521 1.956 -0.652) 4.080 3.217 ( 0.248 -2.158 1.152) 2.458 3.282 ( 2.811 0.040 0.135) 2.814 3.320 ( -3.344 -0.461 0.159) 3.379 3.468 ( -1.648 -3.855 -1.338) 4.400 3.519 ( -0.956 -1.811 -1.272) 2.411 7.537 ( -1.231 0.297 -0.516) 1.367 7.628 ( -0.271 2.504 -0.706) 2.616 7.841 ( 0.722 0.194 0.313) 0.811 7.921 ( -0.328 -0.692 0.680) 1.024 7.976 ( 1.420 0.069 1.009) 1.743 8.072 ( 0.385 -1.462 -2.477) 2.902 8.195 ( 0.729 0.538 0.306) 0.956 8.431 ( -1.958 -4.555 1.402) 5.152 ======================= Grid point 11 (8/52) ======================= q-point: ( 0.69 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -2.971 0.761 4.179) 5.184 0.683 ( -1.031 -2.614 -1.575) 3.221 0.690 ( -1.356 0.948 -0.432) 1.710 0.731 ( -1.275 -2.392 2.691) 3.819 0.793 ( 1.836 -2.202 -1.149) 3.088 0.960 ( 3.079 -5.275 -1.851) 6.382 1.051 ( -0.960 0.776 -1.646) 2.057 1.118 ( 1.343 -0.943 -1.005) 1.925 1.293 ( -2.864 1.555 2.528) 4.124 1.390 ( 0.478 -0.288 1.515) 1.615 1.437 ( 0.825 1.332 -0.440) 1.627 1.501 ( -0.981 -1.203 2.856) 3.250 1.536 ( 0.394 2.217 1.792) 2.878 1.604 ( 1.920 0.146 -2.415) 3.089 1.698 ( -0.894 -1.532 -3.459) 3.887 1.804 ( -0.539 -0.102 0.898) 1.052 2.282 ( 1.768 2.154 -3.027) 4.115 2.455 ( -1.320 -0.850 3.220) 3.583 2.555 ( -2.456 2.396 1.027) 3.582 2.671 ( 1.367 0.365 -1.439) 2.018 2.804 ( 1.524 -0.784 1.640) 2.373 2.873 ( -1.989 1.047 -0.647) 2.339 3.134 ( -0.876 -4.813 -0.290) 4.901 3.149 ( 1.862 0.839 1.061) 2.302 3.261 ( -2.279 -0.098 -1.041) 2.507 3.315 ( 0.249 -0.243 -2.108) 2.137 3.397 ( 3.083 -3.518 1.317) 4.860 3.493 ( 2.840 -2.672 0.821) 3.985 7.541 ( -1.297 2.276 -1.370) 2.956 7.696 ( 1.756 2.643 -0.549) 3.220 7.852 ( 1.210 -1.599 0.428) 2.050 7.870 ( -1.454 -1.665 1.404) 2.618 8.021 ( 0.766 0.747 1.930) 2.207 8.079 ( 0.285 0.909 0.986) 1.371 8.174 ( -1.002 -1.509 1.117) 2.128 8.292 ( 0.907 -5.482 -4.077) 6.892 ======================= Grid point 12 (9/52) ======================= q-point: ( 0.69 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -1.567 -0.872 -2.972) 3.471 0.598 ( 1.434 -4.171 -3.554) 5.665 0.703 ( 0.743 3.011 -1.626) 3.502 0.717 ( -1.916 2.514 -0.630) 3.223 0.805 ( 1.971 1.553 3.502) 4.308 0.934 ( 5.412 -5.204 -0.007) 7.508 1.074 ( 2.252 2.931 -2.088) 4.245 1.167 ( 1.939 0.210 3.229) 3.772 1.312 ( -0.961 2.573 1.852) 3.313 1.381 ( -1.094 -0.721 -0.038) 1.311 1.397 ( -3.209 -1.331 1.619) 3.833 1.438 ( -1.051 -0.913 -2.499) 2.860 1.546 ( 2.313 -2.778 -0.718) 3.686 1.637 ( -1.882 -0.054 -2.010) 2.754 1.742 ( 1.166 3.062 2.148) 3.918 1.778 ( 0.629 -0.291 -0.515) 0.863 2.341 ( 0.142 1.716 2.077) 2.698 2.396 ( -1.669 -1.536 -1.249) 2.590 2.545 ( -2.229 1.841 0.046) 2.891 2.666 ( -1.521 0.167 -0.940) 1.796 2.779 ( 0.829 -0.590 1.487) 1.802 2.972 ( -0.454 -4.654 -0.434) 4.697 3.024 ( 3.239 2.962 -1.727) 4.717 3.178 ( 0.412 -0.812 0.261) 0.948 3.279 ( 0.774 3.619 -0.152) 3.704 3.303 ( -0.402 0.107 -0.976) 1.061 3.403 ( 4.148 -4.003 1.044) 5.858 3.503 ( 2.976 -2.510 1.181) 4.068 7.561 ( -1.499 2.088 -0.227) 2.580 7.745 ( -1.666 -3.150 3.659) 5.107 7.811 ( 1.416 1.529 -0.475) 2.137 7.872 ( 1.414 -0.721 -1.052) 1.904 7.950 ( -3.245 -1.173 -2.585) 4.312 8.085 ( 0.800 0.970 0.956) 1.580 8.189 ( 0.696 -2.640 -0.306) 2.748 8.316 ( 5.964 2.080 0.262) 6.321 ======================= Grid point 13 (10/52) ======================= q-point: (-0.31 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 1.065 -6.485 -3.071) 7.254 0.597 ( 0.606 -2.925 -3.853) 4.875 0.715 ( -2.458 1.158 0.089) 2.719 0.757 ( 0.072 0.704 0.887) 1.135 0.816 ( 1.227 1.536 -0.901) 2.162 1.126 ( 4.133 3.034 4.742) 6.984 1.169 ( 1.788 0.176 3.035) 3.527 1.205 ( 1.753 -1.929 0.401) 2.638 1.266 ( 4.244 -3.112 -0.735) 5.313 1.307 ( -1.226 -5.021 -3.216) 6.087 1.333 ( -2.901 2.347 -2.063) 4.263 1.463 ( 0.469 2.385 0.079) 2.432 1.538 ( 1.190 -1.745 -0.876) 2.287 1.607 ( -2.008 2.667 -1.012) 3.489 1.729 ( -0.157 -0.113 0.639) 0.667 1.849 ( -0.970 1.777 2.764) 3.427 2.223 ( -5.186 -3.735 -4.081) 7.583 2.432 ( 2.134 1.092 1.244) 2.701 2.536 ( -1.283 0.505 2.862) 3.177 2.664 ( -0.772 1.441 -0.555) 1.726 2.827 ( 4.328 -1.975 -1.313) 4.935 2.863 ( -0.661 -1.729 0.010) 1.852 3.075 ( -2.404 1.014 -1.694) 3.111 3.214 ( 2.186 -0.156 0.849) 2.351 3.299 ( 0.037 -1.588 1.102) 1.933 3.343 ( -0.711 3.323 0.220) 3.405 3.464 ( 4.542 1.164 -0.641) 4.732 3.519 ( 1.579 0.302 -0.973) 1.879 7.553 ( -0.794 -0.132 2.123) 2.270 7.646 ( -3.520 0.563 0.334) 3.580 7.831 ( -0.536 -0.681 -1.592) 1.812 7.881 ( 2.766 -0.594 -1.452) 3.180 7.961 ( 0.585 1.075 -1.536) 1.964 8.103 ( 1.247 -1.806 0.348) 2.222 8.155 ( 0.044 -0.311 -0.983) 1.032 8.476 ( 3.189 2.365 3.277) 5.148 ======================= Grid point 14 (11/52) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -4.066 4.957 -1.657) 6.622 0.642 ( -0.628 3.522 1.990) 4.094 0.674 ( -1.299 -1.704 0.515) 2.203 0.765 ( -0.648 -0.796 -0.707) 1.246 0.837 ( -0.187 -0.382 -1.190) 1.264 1.113 ( 2.326 -0.124 -0.783) 2.457 1.189 ( 1.954 6.015 2.266) 6.718 1.204 ( 2.411 -2.777 -0.504) 3.712 1.263 ( 1.730 3.309 2.088) 4.279 1.311 ( 0.252 1.028 -1.901) 2.176 1.372 ( -4.332 -2.583 -0.118) 5.045 1.503 ( -2.909 -0.439 -0.426) 2.973 1.537 ( 0.502 1.887 0.513) 2.019 1.615 ( -2.540 -2.516 -0.966) 3.704 1.726 ( 0.222 -2.973 -0.240) 2.991 1.798 ( 3.366 0.930 -0.576) 3.540 2.145 ( 1.513 2.705 5.632) 6.428 2.482 ( -2.476 -0.488 -0.947) 2.696 2.513 ( 0.916 -1.539 -4.339) 4.694 2.648 ( 0.824 0.381 0.177) 0.925 2.842 ( 1.186 3.050 0.979) 3.416 2.929 ( -3.941 -1.332 -0.352) 4.174 3.033 ( 0.709 0.385 1.928) 2.089 3.239 ( -0.193 1.027 -1.219) 1.606 3.291 ( 0.777 1.717 -0.536) 1.960 3.330 ( 0.518 -3.865 -0.146) 3.902 3.518 ( 0.240 -0.212 1.294) 1.333 3.531 ( -0.315 -1.870 0.750) 2.039 7.546 ( 0.532 -0.661 -0.497) 0.983 7.597 ( 0.309 -0.489 -0.001) 0.578 7.831 ( -0.438 0.630 0.506) 0.919 7.920 ( -0.892 -0.116 0.248) 0.933 7.972 ( -0.382 0.532 0.341) 0.738 8.106 ( 1.322 1.200 2.664) 3.207 8.169 ( -1.557 0.463 -0.950) 1.882 8.496 ( 1.311 -1.758 -2.662) 3.449 ======================= Grid point 15 (12/52) ======================= q-point: (-0.62 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 2.148 1.254 2.353) 3.424 0.618 ( 0.916 -5.048 1.986) 5.501 0.659 ( -1.560 3.237 1.915) 4.071 0.744 ( -1.727 -0.640 1.866) 2.622 0.835 ( -0.090 0.797 -3.447) 3.539 1.055 ( -5.529 -1.204 0.200) 5.662 1.153 ( -3.484 -3.384 0.144) 4.859 1.185 ( -0.538 0.003 -1.651) 1.736 1.289 ( 1.814 -1.964 -0.349) 2.696 1.323 ( 0.500 -2.602 -3.871) 4.691 1.406 ( -1.240 3.773 1.013) 4.099 1.444 ( -0.394 3.209 2.041) 3.823 1.552 ( 0.967 0.267 0.514) 1.128 1.637 ( -1.864 3.475 2.235) 4.533 1.706 ( 3.624 -2.007 -0.610) 4.187 1.792 ( -0.151 -3.129 -0.249) 3.142 2.284 ( 4.517 1.754 -2.434) 5.422 2.404 ( -1.986 -1.234 1.677) 2.877 2.504 ( 1.762 -2.252 0.529) 2.907 2.636 ( 0.721 -1.409 0.901) 1.821 2.840 ( -3.747 0.713 -2.440) 4.528 2.953 ( 0.965 5.588 0.219) 5.675 3.063 ( 0.216 -1.043 0.846) 1.360 3.201 ( -2.025 -1.005 0.481) 2.312 3.278 ( 0.709 -3.123 0.321) 3.218 3.299 ( -0.174 -0.781 1.034) 1.308 3.497 ( -4.097 4.214 -1.067) 5.973 3.549 ( -1.197 2.778 -1.065) 3.207 7.547 ( -0.154 -0.718 -0.266) 0.781 7.665 ( 4.914 2.644 -2.598) 6.155 7.837 ( -0.619 -0.200 -0.045) 0.652 7.901 ( -1.315 0.691 1.051) 1.820 7.938 ( -1.484 -0.614 2.490) 2.963 8.120 ( -2.392 -0.182 -1.636) 2.904 8.182 ( 1.457 1.860 0.764) 2.483 8.415 ( -3.332 -3.232 -0.079) 4.643 ======================= Grid point 16 (13/52) ======================= q-point: (-0.62 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 2.161 -1.977 -3.296) 4.409 0.616 ( 3.277 -3.745 1.360) 5.159 0.699 ( -0.471 2.638 2.235) 3.489 0.727 ( -1.241 -0.321 -2.381) 2.704 0.804 ( 0.147 4.358 2.866) 5.218 0.999 ( -1.513 -3.074 2.595) 4.298 1.079 ( -2.469 5.917 -0.305) 6.418 1.158 ( -1.817 -0.163 -0.104) 1.827 1.242 ( 1.745 -2.487 -2.656) 4.036 1.340 ( 3.721 -2.486 -4.032) 6.023 1.416 ( 1.537 -0.408 0.704) 1.739 1.516 ( -2.664 3.940 -1.490) 4.984 1.576 ( -2.595 -1.874 0.570) 3.251 1.626 ( 2.591 1.021 1.842) 3.339 1.698 ( -2.355 -0.433 1.614) 2.887 1.783 ( 2.097 -0.686 1.509) 2.673 2.310 ( -0.727 -1.007 -0.984) 1.585 2.414 ( 2.294 0.277 -1.325) 2.664 2.496 ( 2.765 -2.812 0.287) 3.954 2.657 ( 2.559 -0.874 2.687) 3.812 2.813 ( -2.121 2.644 -3.681) 5.004 2.941 ( -4.860 -2.542 -0.126) 5.486 3.100 ( 1.835 4.814 1.040) 5.256 3.181 ( -1.056 -1.252 -0.621) 1.751 3.216 ( 2.019 -1.660 0.354) 2.638 3.311 ( 0.245 0.777 3.414) 3.510 3.494 ( -5.558 4.515 -1.829) 7.391 3.566 ( -3.698 3.463 -1.887) 5.406 7.526 ( 0.088 -0.952 1.112) 1.466 7.744 ( -2.737 -3.331 0.283) 4.320 7.833 ( 2.226 3.306 -3.412) 5.246 7.881 ( -1.371 0.794 0.122) 1.589 7.999 ( 3.295 2.576 -1.283) 4.375 8.068 ( -0.785 -0.463 -0.456) 1.019 8.187 ( -1.194 -2.153 -0.716) 2.564 8.329 ( -2.048 2.539 4.272) 5.375 ======================= Grid point 17 (14/52) ======================= q-point: (-0.62 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 3.604 -3.149 -3.272) 5.797 0.681 ( 3.864 -0.060 -2.477) 4.590 0.720 ( 0.577 0.161 -1.643) 1.749 0.747 ( -1.437 0.802 -0.685) 1.782 0.837 ( -1.307 0.140 -0.567) 1.431 1.032 ( 2.177 2.766 4.025) 5.347 1.094 ( -1.753 4.448 2.360) 5.331 1.157 ( -0.478 2.275 3.471) 4.177 1.290 ( 2.697 0.808 -1.591) 3.234 1.384 ( -1.662 -1.573 -2.416) 3.328 1.414 ( -0.402 -1.241 -4.177) 4.376 1.461 ( 0.619 -0.148 -0.665) 0.921 1.568 ( 2.826 1.301 -1.887) 3.638 1.606 ( -3.690 -0.112 1.018) 3.829 1.707 ( 0.688 -0.656 2.303) 2.492 1.787 ( 0.738 -1.012 1.896) 2.272 2.238 ( -3.875 -2.081 2.732) 5.178 2.455 ( 2.112 -0.214 -3.222) 3.858 2.498 ( 2.785 -2.487 0.481) 3.765 2.658 ( 0.034 -0.893 1.124) 1.437 2.859 ( -1.638 3.697 -1.306) 4.250 2.878 ( 0.515 1.113 -1.625) 2.036 3.107 ( -0.772 -2.883 -0.806) 3.091 3.207 ( 1.366 2.128 -0.154) 2.533 3.267 ( 1.953 0.397 1.779) 2.671 3.312 ( -0.406 -0.324 1.838) 1.910 3.484 ( -3.122 4.098 -0.896) 5.229 3.541 ( -3.250 1.740 -0.810) 3.775 7.520 ( 0.157 0.396 0.812) 0.917 7.634 ( -0.817 -3.007 0.510) 3.157 7.860 ( -1.132 -0.274 -1.076) 1.585 7.908 ( 0.631 1.325 -0.744) 1.646 8.005 ( -1.154 -1.038 -1.956) 2.497 8.080 ( -0.310 1.414 1.540) 2.113 8.198 ( 0.699 0.232 -2.631) 2.732 8.393 ( 1.557 4.000 3.691) 5.661 ======================= Grid point 19 (15/52) ======================= q-point: ( 0.38 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( -3.894 2.230 6.783) 8.133 0.478 ( -7.193 2.779 3.484) 8.462 0.743 ( 0.165 0.483 -0.847) 0.989 0.775 ( 1.899 -0.893 -1.286) 2.461 0.847 ( 0.397 1.069 0.104) 1.145 1.024 ( -10.631 1.600 2.983) 11.157 1.133 ( -1.593 1.751 -3.247) 4.018 1.149 ( -4.662 -0.922 2.102) 5.197 1.256 ( 2.483 -4.370 -1.102) 5.146 1.321 ( 3.646 -4.316 -4.915) 7.488 1.382 ( 2.368 1.187 1.647) 3.119 1.498 ( 1.303 3.829 -0.617) 4.092 1.549 ( 2.196 -1.717 0.717) 2.879 1.663 ( 0.776 0.209 2.332) 2.467 1.725 ( 1.513 -1.629 -0.880) 2.391 1.847 ( -2.041 1.783 -3.596) 4.503 2.153 ( -2.654 2.648 7.841) 8.691 2.442 ( -0.032 -0.829 -2.360) 2.501 2.519 ( -1.878 1.001 -4.675) 5.136 2.685 ( -0.313 0.428 -0.347) 0.633 2.785 ( -0.419 -2.896 2.796) 4.047 2.860 ( 0.370 2.436 2.418) 3.452 3.122 ( 3.151 2.075 0.128) 3.775 3.179 ( -3.308 -0.070 -2.901) 4.400 3.248 ( -2.337 -1.403 -1.023) 2.911 3.418 ( 3.063 -0.627 -2.801) 4.198 3.512 ( 3.986 -3.701 4.654) 7.158 3.569 ( 3.725 -2.687 3.084) 5.532 7.555 ( 0.581 -0.286 -1.641) 1.764 7.665 ( 0.856 3.264 1.236) 3.594 7.816 ( -0.536 -0.738 2.375) 2.544 7.885 ( 0.813 -1.495 0.602) 1.805 7.973 ( 0.003 0.343 0.811) 0.880 8.069 ( -1.115 -1.012 0.800) 1.705 8.154 ( -0.066 0.238 0.318) 0.402 8.503 ( 0.099 -2.230 -5.381) 5.826 ======================= Grid point 20 (16/52) ======================= q-point: ( 0.38 -0.05 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -3.849 9.310 0.174) 10.076 0.575 ( -0.100 7.620 1.446) 7.757 0.727 ( -0.009 0.014 0.640) 0.641 0.803 ( 1.362 -0.112 -2.673) 3.002 0.820 ( -1.324 -2.556 -1.717) 3.351 0.943 ( -2.945 7.804 6.098) 10.332 1.113 ( -0.188 1.800 2.213) 2.859 1.152 ( 0.259 1.275 -3.205) 3.459 1.225 ( 3.116 -2.879 -0.483) 4.270 1.307 ( 2.195 -2.450 -2.517) 4.142 1.466 ( 0.583 1.311 -1.442) 2.034 1.520 ( -0.823 -0.679 0.874) 1.379 1.572 ( -2.542 -2.771 -0.473) 3.790 1.643 ( 4.031 1.894 0.521) 4.484 1.725 ( -0.170 -2.538 0.226) 2.554 1.806 ( -2.316 -0.402 -2.091) 3.146 2.129 ( -2.324 1.004 7.760) 8.162 2.476 ( 1.596 1.793 -4.228) 4.862 2.516 ( -1.889 1.941 -3.341) 4.301 2.639 ( -0.753 -0.787 0.223) 1.111 2.774 ( 1.755 -0.295 3.224) 3.682 2.974 ( -1.066 4.644 1.741) 5.073 3.091 ( -1.294 -4.637 -1.994) 5.211 3.191 ( -1.627 2.841 -2.519) 4.131 3.218 ( 2.356 1.508 -0.124) 2.801 3.404 ( 1.013 -3.978 -2.803) 4.971 3.526 ( 3.725 -3.844 5.595) 7.743 3.568 ( 2.424 -3.347 2.351) 4.754 7.560 ( 0.777 -0.868 -0.897) 1.470 7.650 ( -3.025 -1.722 3.334) 4.819 7.824 ( 0.453 1.065 -0.657) 1.330 7.915 ( 1.454 0.603 -0.444) 1.636 7.962 ( -0.652 -0.037 -0.040) 0.654 8.065 ( 1.082 0.298 2.119) 2.398 8.174 ( -0.287 1.248 0.671) 1.446 8.468 ( 2.101 -1.406 -4.673) 5.313 ======================= Grid point 21 (17/52) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( -0.240 9.647 0.000) 9.650 0.231 ( -14.459 10.881 0.000) 18.096 0.460 ( 7.069 21.232 0.000) 22.378 0.711 ( 0.291 0.424 -0.000) 0.514 0.824 ( -0.955 0.317 0.000) 1.006 0.837 ( 0.709 1.462 0.000) 1.625 1.062 ( 0.213 3.323 0.000) 3.330 1.186 ( -0.235 -0.669 -0.000) 0.709 1.413 ( -0.649 0.325 0.000) 0.726 1.416 ( 0.930 -5.147 -0.000) 5.230 1.488 ( -0.722 -0.441 0.000) 0.846 1.502 ( 0.853 -5.254 -0.000) 5.323 1.617 ( -0.283 -2.371 -0.000) 2.388 1.682 ( 0.460 3.362 0.000) 3.394 1.727 ( -0.662 -1.123 -0.000) 1.304 1.769 ( 0.280 -0.362 -0.000) 0.457 1.993 ( 0.124 1.424 0.000) 1.430 2.486 ( -1.795 1.052 0.000) 2.081 2.502 ( 1.749 2.772 0.000) 3.278 2.702 ( 5.218 -0.621 -0.000) 5.255 2.753 ( -3.179 -0.071 0.000) 3.180 2.795 ( -3.220 1.634 0.000) 3.611 3.200 ( -0.420 -3.623 -0.000) 3.647 3.243 ( 0.692 0.464 -0.000) 0.833 3.319 ( -0.190 -0.350 -0.000) 0.399 3.321 ( 0.223 0.736 0.000) 0.770 3.557 ( 0.176 -1.818 -0.000) 1.827 3.607 ( -0.079 -1.670 -0.000) 1.671 7.578 ( -0.060 0.651 0.000) 0.654 7.615 ( 0.236 -1.415 -0.000) 1.434 7.809 ( -0.965 -0.108 0.000) 0.971 7.931 ( -1.297 -0.459 0.000) 1.376 7.944 ( 1.079 0.667 -0.000) 1.269 8.043 ( 0.106 -0.024 -0.000) 0.109 8.143 ( -0.075 0.669 0.000) 0.673 8.610 ( 1.127 -0.593 -0.000) 1.273 ======================= Grid point 22 (18/52) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( -0.393 6.648 0.000) 6.660 0.434 ( 4.361 7.654 0.000) 8.809 0.750 ( 2.508 -0.176 -0.000) 2.514 0.784 ( -0.766 -2.154 -0.000) 2.286 0.856 ( -0.591 -1.344 -0.000) 1.468 0.979 ( 5.042 13.878 0.000) 14.765 1.117 ( -2.066 5.541 0.000) 5.914 1.206 ( 2.197 2.378 -0.000) 3.238 1.263 ( -5.336 -2.918 0.000) 6.081 1.341 ( -1.212 -4.281 -0.000) 4.449 1.415 ( -4.762 -8.899 -0.000) 10.093 1.514 ( 2.597 -1.866 -0.000) 3.198 1.532 ( -2.122 -1.914 0.000) 2.858 1.625 ( 2.566 -0.710 -0.000) 2.662 1.730 ( -0.988 1.332 0.000) 1.659 1.885 ( 2.823 2.973 -0.000) 4.100 2.048 ( 2.768 3.229 -0.000) 4.253 2.471 ( -0.380 -0.473 0.000) 0.607 2.616 ( 1.390 3.018 0.000) 3.323 2.646 ( -2.308 -1.094 0.000) 2.554 2.752 ( -3.241 1.170 0.000) 3.446 2.836 ( 4.791 0.167 -0.000) 4.794 3.118 ( 1.422 -4.143 -0.000) 4.381 3.246 ( -2.978 0.900 0.000) 3.111 3.300 ( 0.257 -0.078 -0.000) 0.268 3.345 ( 0.471 -0.074 -0.000) 0.477 3.500 ( -2.113 -0.968 0.000) 2.324 3.519 ( -3.313 -3.562 0.000) 4.864 7.605 ( 1.341 0.274 -0.000) 1.369 7.614 ( 1.296 0.794 -0.000) 1.520 7.793 ( 0.129 -0.564 -0.000) 0.579 7.880 ( -1.370 -1.228 0.000) 1.840 7.966 ( -0.128 -0.349 -0.000) 0.372 8.056 ( -0.048 1.419 0.000) 1.419 8.151 ( -0.239 0.017 0.000) 0.240 8.570 ( -3.311 -1.600 0.000) 3.678 ======================= Grid point 23 (19/52) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 4.065 4.011 -0.000) 5.710 0.581 ( 2.241 -1.639 -0.000) 2.777 0.770 ( 1.495 -1.829 -0.000) 2.363 0.771 ( -1.054 -3.341 -0.000) 3.503 0.785 ( 0.328 3.532 0.000) 3.547 0.977 ( -10.454 -5.964 0.000) 12.035 1.104 ( -4.114 -2.252 0.000) 4.690 1.229 ( -3.307 5.564 0.000) 6.473 1.254 ( 1.892 -0.110 -0.000) 1.896 1.325 ( 3.854 2.145 -0.000) 4.411 1.357 ( 4.644 3.667 -0.000) 5.917 1.465 ( -0.854 -1.444 -0.000) 1.677 1.496 ( -0.659 -1.337 -0.000) 1.490 1.640 ( 1.652 -3.009 -0.000) 3.433 1.738 ( -1.128 2.662 0.000) 2.891 1.873 ( -1.507 -3.602 -0.000) 3.904 2.272 ( 3.658 7.452 0.000) 8.301 2.423 ( -0.708 -3.581 -0.000) 3.650 2.600 ( 0.656 -1.664 -0.000) 1.788 2.648 ( -0.460 0.180 0.000) 0.494 2.749 ( -0.006 2.894 0.000) 2.894 2.920 ( 3.675 -0.024 -0.000) 3.675 3.072 ( -1.103 -3.873 -0.000) 4.027 3.173 ( -2.370 0.198 0.000) 2.378 3.321 ( -0.490 -1.564 -0.000) 1.639 3.332 ( -3.246 3.081 0.000) 4.475 3.359 ( -1.088 -4.119 -0.000) 4.260 3.460 ( -3.033 2.173 0.000) 3.731 7.622 ( 2.023 -2.397 -0.000) 3.137 7.701 ( -0.691 5.319 0.000) 5.363 7.797 ( 0.109 1.036 0.000) 1.042 7.851 ( 2.126 -1.638 -0.000) 2.684 7.927 ( 0.268 -1.991 -0.000) 2.009 8.100 ( -0.843 3.556 0.000) 3.654 8.128 ( -0.385 -1.463 -0.000) 1.513 8.409 ( -6.760 -3.576 0.000) 7.647 ======================= Grid point 24 (20/52) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 1.759 3.980 0.000) 4.352 0.596 ( 1.279 2.164 0.000) 2.513 0.704 ( 2.634 -3.505 -0.000) 4.384 0.721 ( -0.816 -0.830 0.000) 1.164 0.802 ( -0.121 0.785 0.000) 0.794 0.819 ( -5.868 4.843 0.000) 7.608 1.071 ( 3.718 -1.557 -0.000) 4.031 1.147 ( -3.587 -1.841 0.000) 4.031 1.380 ( 1.608 -0.673 -0.000) 1.743 1.396 ( -2.059 -0.726 0.000) 2.183 1.405 ( 1.668 4.224 0.000) 4.542 1.441 ( -1.212 -0.623 0.000) 1.363 1.548 ( 3.864 3.009 -0.000) 4.898 1.598 ( -1.636 -0.336 0.000) 1.670 1.723 ( -1.994 -6.607 -0.000) 6.902 1.803 ( 0.938 3.115 0.000) 3.253 2.318 ( -0.889 -4.459 -0.000) 4.546 2.426 ( 0.511 4.764 0.000) 4.791 2.602 ( 0.550 0.009 -0.000) 0.550 2.644 ( -0.306 0.309 0.000) 0.435 2.871 ( 6.538 0.769 -0.000) 6.583 2.882 ( -5.319 -5.638 0.000) 7.752 3.019 ( 3.085 3.524 -0.000) 4.684 3.152 ( -4.805 2.244 0.000) 5.303 3.262 ( 1.075 -0.661 -0.000) 1.262 3.287 ( -0.659 -0.316 0.000) 0.731 3.371 ( -0.122 0.495 0.000) 0.509 3.447 ( -3.355 2.604 0.000) 4.247 7.595 ( 2.317 -4.056 -0.000) 4.671 7.720 ( -2.925 0.836 0.000) 3.042 7.830 ( -1.229 0.068 0.000) 1.231 7.843 ( 0.679 2.414 0.000) 2.508 8.034 ( 4.486 0.831 -0.000) 4.562 8.111 ( 4.038 0.967 -0.000) 4.152 8.149 ( -3.191 3.493 0.000) 4.731 8.184 ( -6.029 -2.997 0.000) 6.733 ======================= Grid point 26 (21/52) ======================= q-point: ( 0.07 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -7.228 5.373 0.000) 9.006 0.641 ( -2.234 0.849 0.000) 2.390 0.721 ( 3.702 -2.308 -0.000) 4.362 0.781 ( 0.585 3.502 0.000) 3.551 0.822 ( 0.261 0.624 0.000) 0.676 0.926 ( 4.446 5.875 -0.000) 7.368 1.082 ( 1.158 0.504 -0.000) 1.263 1.083 ( 2.275 -2.745 -0.000) 3.566 1.290 ( -5.271 -2.577 0.000) 5.867 1.378 ( 0.632 -1.675 -0.000) 1.790 1.425 ( -4.259 -0.869 0.000) 4.347 1.446 ( -1.754 5.239 0.000) 5.525 1.592 ( 0.284 3.597 0.000) 3.608 1.618 ( 2.509 -3.441 -0.000) 4.259 1.663 ( 2.202 0.620 -0.000) 2.288 1.866 ( 2.142 -0.826 -0.000) 2.296 2.176 ( -2.947 -6.072 -0.000) 6.750 2.524 ( -0.659 3.939 0.000) 3.993 2.604 ( 0.346 -0.871 -0.000) 0.937 2.619 ( 0.427 -2.704 -0.000) 2.738 2.736 ( -3.138 1.302 0.000) 3.397 3.005 ( 7.602 -1.790 -0.000) 7.809 3.075 ( -5.872 1.226 0.000) 5.999 3.164 ( 1.029 4.454 0.000) 4.571 3.289 ( 0.200 0.759 0.000) 0.785 3.303 ( 2.647 -0.720 -0.000) 2.744 3.391 ( 1.023 1.792 0.000) 2.064 3.442 ( -1.473 3.178 0.000) 3.503 7.566 ( 2.388 -3.171 -0.000) 3.970 7.662 ( -1.186 -1.683 0.000) 2.059 7.831 ( -1.069 1.610 0.000) 1.932 7.907 ( 0.628 1.738 0.000) 1.848 8.004 ( -4.659 -0.507 0.000) 4.687 8.034 ( 0.437 -1.047 -0.000) 1.135 8.178 ( -1.667 1.767 0.000) 2.429 8.342 ( 6.541 4.988 -0.000) 8.226 ======================= Grid point 27 (22/52) ======================= q-point: ( 0.07 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -9.006 -4.350 0.000) 10.001 0.540 ( -11.409 3.859 0.000) 12.044 0.724 ( 1.369 -2.389 -0.000) 2.753 0.838 ( -1.219 1.863 0.000) 2.226 0.851 ( 1.272 -0.783 -0.000) 1.494 0.867 ( -10.433 -7.504 0.000) 12.851 1.073 ( -1.702 1.113 0.000) 2.034 1.194 ( 3.528 0.398 -0.000) 3.551 1.260 ( -2.380 2.437 0.000) 3.407 1.315 ( 6.806 3.500 -0.000) 7.653 1.480 ( 3.924 0.314 -0.000) 3.936 1.540 ( -1.605 1.848 0.000) 2.448 1.583 ( 0.014 -1.129 -0.000) 1.129 1.635 ( -0.428 -0.329 0.000) 0.540 1.690 ( 0.864 1.911 0.000) 2.097 1.828 ( 0.543 -4.670 -0.000) 4.701 2.030 ( -1.355 -1.987 0.000) 2.405 2.533 ( -3.666 2.082 0.000) 4.216 2.568 ( -0.219 -3.280 -0.000) 3.287 2.622 ( 1.227 1.070 -0.000) 1.628 2.735 ( -0.563 1.557 0.000) 1.655 2.953 ( -5.041 -2.080 0.000) 5.454 3.115 ( 6.204 -1.393 -0.000) 6.358 3.220 ( -1.386 2.732 0.000) 3.064 3.309 ( 0.469 0.412 -0.000) 0.624 3.329 ( 0.883 -0.549 -0.000) 1.039 3.479 ( 2.487 2.408 -0.000) 3.462 3.534 ( 2.320 2.998 -0.000) 3.791 7.573 ( 2.191 -0.672 -0.000) 2.292 7.610 ( -0.876 -1.288 0.000) 1.558 7.831 ( -0.672 -0.020 0.000) 0.672 7.924 ( -1.034 1.451 0.000) 1.782 7.962 ( -0.271 -0.592 -0.000) 0.651 8.035 ( 0.283 0.200 -0.000) 0.347 8.165 ( -1.197 0.087 0.000) 1.200 8.528 ( 3.171 3.123 -0.000) 4.450 ======================= Grid point 29 (23/52) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( -0.961 -4.046 -6.171) 7.442 0.339 ( 5.032 -8.887 -5.964) 11.826 0.638 ( -1.655 -13.016 -12.397) 18.051 0.743 ( -1.243 -0.455 -2.946) 3.230 0.813 ( 0.690 -0.935 1.748) 2.100 0.817 ( -0.131 -0.783 0.474) 0.924 1.092 ( -0.450 -2.813 -2.059) 3.515 1.123 ( 0.665 -0.571 3.167) 3.286 1.263 ( 0.086 -7.757 4.106) 8.777 1.373 ( 0.082 4.405 3.433) 5.586 1.424 ( -2.435 0.871 3.526) 4.372 1.502 ( 2.729 1.689 1.508) 3.546 1.618 ( 0.150 2.961 0.229) 2.974 1.723 ( 1.253 1.686 -0.765) 2.236 1.743 ( -2.638 0.824 -0.029) 2.764 1.816 ( 0.569 0.684 3.041) 3.168 2.117 ( -0.265 1.830 -10.168) 10.334 2.440 ( 0.776 -1.578 3.230) 3.678 2.456 ( -0.384 -2.086 3.424) 4.028 2.671 ( -1.771 0.659 2.545) 3.170 2.807 ( 0.583 -0.013 -4.183) 4.223 2.841 ( 2.523 -1.598 -3.819) 4.848 2.987 ( -1.127 -10.557 4.018) 11.352 3.199 ( 0.218 3.230 0.245) 3.247 3.239 ( -0.365 -0.453 0.464) 0.745 3.475 ( -0.045 1.451 5.071) 5.274 3.659 ( 0.143 2.625 -2.885) 3.903 3.732 ( -0.043 11.401 -8.353) 14.134 7.614 ( -0.005 0.487 -2.788) 2.830 7.662 ( 0.391 5.946 -2.312) 6.392 7.811 ( -0.393 -0.671 -0.354) 0.855 7.936 ( 1.764 0.654 -0.503) 1.947 7.945 ( -1.415 -0.218 -0.395) 1.485 8.061 ( 0.085 -1.052 -1.001) 1.455 8.147 ( 0.256 -0.574 -0.338) 0.714 8.439 ( -0.729 -7.173 9.079) 11.593 ======================= Grid point 32 (24/52) ======================= q-point: (-0.24 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 5.590 -2.283 0.001) 6.038 0.671 ( -2.207 -1.027 0.905) 2.597 0.720 ( 1.226 -2.790 0.107) 3.050 0.743 ( -0.305 0.497 1.748) 1.842 0.775 ( -1.882 0.341 1.981) 2.754 0.938 ( -2.584 -4.867 0.313) 5.519 1.087 ( -1.991 -1.221 -2.828) 3.668 1.108 ( -0.140 -0.200 0.278) 0.369 1.293 ( 4.441 1.250 -0.149) 4.616 1.363 ( 1.535 2.374 -0.267) 2.839 1.401 ( 0.185 0.541 0.995) 1.148 1.480 ( 1.825 -0.651 0.194) 1.947 1.573 ( -3.128 -0.834 1.884) 3.745 1.617 ( -0.635 0.153 -1.897) 2.006 1.694 ( 0.271 -1.102 -2.041) 2.335 1.831 ( -1.845 0.142 2.898) 3.439 2.244 ( 1.838 4.410 -5.126) 7.007 2.462 ( 0.638 -2.156 3.920) 4.519 2.578 ( 0.524 1.316 2.025) 2.471 2.654 ( -0.484 1.924 -1.738) 2.638 2.750 ( 1.952 -1.208 -1.066) 2.531 2.992 ( -6.726 1.426 1.040) 6.954 3.059 ( 5.020 -2.252 1.321) 5.659 3.168 ( -0.972 -2.579 -0.429) 2.789 3.283 ( 2.558 -0.155 0.200) 2.571 3.315 ( -3.129 -0.294 -0.261) 3.153 3.388 ( -1.696 -2.777 -0.064) 3.254 3.467 ( -0.372 -2.950 -1.822) 3.487 7.566 ( -0.627 2.445 0.123) 2.527 7.681 ( -0.558 2.244 -1.844) 2.957 7.825 ( 1.350 -1.748 0.544) 2.274 7.896 ( -0.598 -1.656 0.914) 1.984 7.987 ( 2.032 1.369 1.060) 2.670 8.059 ( 0.610 0.289 -1.427) 1.579 8.185 ( 0.660 -1.492 -0.510) 1.709 8.327 ( -4.113 -5.167 1.070) 6.690 ======================= Grid point 33 (25/52) ======================= q-point: ( 0.76 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -0.557 -2.229 -0.904) 2.469 0.624 ( -0.481 -1.398 -2.545) 2.943 0.659 ( 0.165 -0.494 2.621) 2.672 0.750 ( -0.823 2.606 -0.488) 2.776 0.770 ( 2.979 -0.705 0.502) 3.102 0.850 ( 1.484 -4.184 -1.098) 4.573 1.077 ( -1.452 0.798 -0.896) 1.883 1.116 ( 2.350 0.300 2.400) 3.372 1.344 ( -1.851 2.489 1.217) 3.332 1.403 ( -1.027 0.998 -0.702) 1.595 1.429 ( 0.058 -2.911 0.132) 2.914 1.456 ( 1.635 -0.084 -0.591) 1.740 1.562 ( -5.095 -0.539 -2.263) 5.601 1.661 ( 0.908 -1.485 -3.721) 4.108 1.679 ( 3.310 6.053 3.195) 7.603 1.764 ( 0.340 -3.775 2.676) 4.639 2.333 ( 0.140 2.844 -1.120) 3.059 2.412 ( 0.298 -3.117 1.323) 3.400 2.589 ( -1.892 1.273 0.199) 2.289 2.658 ( 1.544 -1.415 -0.383) 2.130 2.840 ( -3.895 2.646 1.621) 4.980 2.920 ( 2.169 2.698 -2.213) 4.109 3.029 ( -2.392 -3.702 -0.756) 4.472 3.134 ( 4.456 -2.144 1.395) 5.138 3.268 ( -0.528 0.746 -0.545) 1.064 3.297 ( 0.929 -0.974 -0.407) 1.407 3.366 ( -0.426 0.255 0.048) 0.499 3.440 ( 2.799 -2.327 0.697) 3.706 7.604 ( -2.384 3.355 -0.732) 4.180 7.717 ( 2.631 -1.376 0.437) 3.000 7.816 ( -0.631 -0.378 1.079) 1.306 7.845 ( 0.783 -1.140 -0.445) 1.453 8.042 ( -3.745 0.954 -0.176) 3.869 8.094 ( -2.228 0.535 0.817) 2.432 8.160 ( 2.112 -1.320 0.695) 2.586 8.188 ( 5.234 -2.251 -1.643) 5.929 ======================= Grid point 34 (26/52) ======================= q-point: (-0.24 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -2.888 -3.396 -4.962) 6.670 0.627 ( -2.003 0.894 -3.610) 4.224 0.730 ( 1.689 0.887 1.162) 2.234 0.746 ( -0.300 -2.484 3.021) 3.922 0.813 ( 0.234 2.384 -0.528) 2.453 0.964 ( 8.375 5.537 0.265) 10.043 1.117 ( 4.274 1.202 -0.245) 4.447 1.152 ( 1.497 -1.931 5.037) 5.598 1.258 ( -2.309 -3.662 -0.735) 4.391 1.347 ( -2.740 -3.037 -2.095) 4.596 1.409 ( -3.897 0.218 -2.755) 4.778 1.465 ( 0.701 1.169 -0.283) 1.392 1.504 ( 0.301 0.915 -0.747) 1.219 1.651 ( -1.226 1.879 0.347) 2.270 1.719 ( 1.381 -2.746 0.433) 3.104 1.839 ( 1.798 3.083 2.816) 4.546 2.312 ( -2.629 -4.667 -2.037) 5.731 2.403 ( 0.661 2.103 0.679) 2.307 2.566 ( -1.668 0.009 1.569) 2.290 2.675 ( 0.183 0.956 -1.004) 1.399 2.767 ( 0.540 -1.726 -1.451) 2.319 2.898 ( -2.913 -0.331 1.470) 3.280 3.100 ( 1.013 3.328 -2.045) 4.035 3.160 ( 2.325 -0.831 0.957) 2.648 3.291 ( 0.840 -2.220 1.519) 2.818 3.352 ( 2.110 2.934 0.779) 3.697 3.364 ( 1.899 1.462 -1.427) 2.790 3.470 ( 2.869 -0.309 -0.962) 3.042 7.584 ( -2.061 -0.426 2.347) 3.153 7.708 ( -1.619 0.146 0.218) 1.640 7.816 ( 2.498 -1.828 -1.882) 3.623 7.857 ( -1.139 0.816 -0.254) 1.424 7.959 ( -1.075 1.102 -2.686) 3.096 8.085 ( 0.335 -1.621 0.861) 1.866 8.147 ( 0.668 0.051 -1.231) 1.402 8.374 ( 6.339 2.876 2.938) 7.556 ======================= Grid point 36 (27/52) ======================= q-point: (-0.55 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.572 -3.753 -1.319) 4.019 0.648 ( -2.822 -2.412 1.389) 3.964 0.698 ( -1.466 2.897 -1.536) 3.592 0.774 ( -0.080 0.755 -0.535) 0.928 0.823 ( 0.068 -0.519 -1.083) 1.203 1.085 ( 1.827 -2.377 1.214) 3.235 1.174 ( 2.003 0.504 1.890) 2.800 1.191 ( 0.696 -2.024 2.085) 2.989 1.291 ( -1.288 -1.118 -1.031) 1.992 1.353 ( -2.023 -1.948 -3.374) 4.390 1.394 ( 0.753 3.090 -2.321) 3.937 1.456 ( -1.004 -0.535 2.124) 2.410 1.569 ( -1.410 -0.045 -1.960) 2.415 1.618 ( 2.476 1.560 -0.227) 2.935 1.686 ( -1.253 0.847 2.663) 3.062 1.783 ( 0.584 -2.270 0.995) 2.547 2.219 ( 1.003 3.884 0.288) 4.022 2.446 ( -1.707 -2.660 -0.032) 3.161 2.474 ( 0.851 -1.779 0.019) 1.972 2.638 ( -0.791 -1.623 1.148) 2.139 2.892 ( -0.555 0.084 -3.672) 3.714 2.926 ( 2.155 3.545 -0.149) 4.152 3.056 ( -1.018 0.468 0.480) 1.219 3.228 ( -0.047 -2.018 -0.040) 2.019 3.270 ( -0.078 -1.800 1.387) 2.273 3.304 ( -0.351 -0.125 1.300) 1.352 3.545 ( 1.606 2.853 -0.758) 3.361 3.552 ( -0.970 3.747 -0.942) 3.984 7.552 ( 1.397 1.218 -0.950) 2.083 7.590 ( 0.158 0.115 0.488) 0.526 7.849 ( -0.634 0.987 -1.048) 1.573 7.919 ( -0.282 0.008 0.314) 0.422 7.976 ( -1.772 -0.207 0.270) 1.804 8.130 ( 2.780 0.937 1.339) 3.225 8.176 ( -2.103 0.027 -2.054) 2.940 8.444 ( 0.631 -3.143 1.529) 3.552 ======================= Grid point 37 (28/52) ======================= q-point: (-0.55 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 4.509 -5.512 -2.796) 7.650 0.564 ( 0.772 -1.386 1.728) 2.346 0.730 ( -2.392 0.412 3.795) 4.505 0.762 ( -0.777 1.331 1.008) 1.841 0.810 ( -0.907 0.409 -4.144) 4.262 1.041 ( -1.744 -3.030 3.512) 4.956 1.104 ( -0.568 -0.718 -5.475) 5.551 1.189 ( -1.485 0.961 0.632) 1.879 1.222 ( 0.654 -4.377 -2.433) 5.050 1.276 ( 1.215 -0.111 -2.324) 2.624 1.428 ( -1.722 -0.469 2.314) 2.922 1.545 ( 4.385 2.507 2.785) 5.768 1.557 ( 0.479 0.087 -1.869) 1.931 1.626 ( -2.776 -1.366 2.045) 3.709 1.721 ( 0.981 1.552 -0.152) 1.842 1.745 ( 0.077 -1.011 2.786) 2.964 2.298 ( 1.610 0.095 -6.187) 6.394 2.391 ( -0.267 -0.128 2.801) 2.816 2.453 ( 1.441 -2.560 1.537) 3.315 2.611 ( 1.481 -0.879 2.690) 3.194 2.868 ( -2.624 1.897 -4.889) 5.864 3.014 ( -1.037 -3.536 -1.386) 3.937 3.057 ( 1.676 3.297 0.778) 3.779 3.174 ( 1.163 -1.417 -0.151) 1.840 3.214 ( -1.506 -1.783 0.191) 2.341 3.314 ( -0.479 1.479 4.567) 4.824 3.599 ( -4.047 4.941 -1.845) 6.648 3.628 ( -2.159 5.017 -1.937) 5.796 7.541 ( -1.581 0.553 0.692) 1.812 7.745 ( 5.609 4.724 -4.634) 8.675 7.811 ( -2.817 -2.473 0.083) 3.749 7.908 ( -1.229 0.779 0.314) 1.489 7.950 ( 0.700 1.157 1.324) 1.893 8.108 ( -2.670 -0.842 -1.511) 3.181 8.190 ( 1.100 -1.667 -0.665) 2.105 8.362 ( -0.938 -1.656 4.088) 4.510 ======================= Grid point 38 (29/52) ======================= q-point: (-0.55 -0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 1.203 -4.654 -5.028) 6.957 0.562 ( 6.834 0.309 -3.827) 7.838 0.722 ( -0.598 0.747 0.701) 1.186 0.748 ( 0.596 2.023 -0.362) 2.140 0.858 ( -0.181 -1.287 -0.124) 1.306 0.991 ( 0.605 3.060 4.676) 5.620 1.131 ( 1.383 0.989 -0.041) 1.700 1.167 ( -1.168 -0.370 1.639) 2.046 1.255 ( 2.145 2.634 -2.701) 4.340 1.297 ( 3.169 -1.356 -3.669) 5.034 1.402 ( 1.077 -0.437 -0.264) 1.192 1.504 ( -1.130 -3.358 -0.684) 3.608 1.557 ( -1.225 0.038 -0.204) 1.242 1.677 ( 1.234 1.536 2.915) 3.519 1.696 ( -3.693 1.027 0.904) 3.938 1.756 ( 2.124 -1.631 2.919) 3.961 2.296 ( -1.399 -0.638 -2.649) 3.063 2.413 ( 1.731 -0.516 -1.958) 2.664 2.443 ( 2.393 -1.646 2.063) 3.563 2.630 ( 1.853 -1.613 3.940) 4.643 2.877 ( -1.714 3.145 -4.921) 6.087 2.917 ( -1.430 0.188 -2.076) 2.528 3.120 ( 0.100 -2.789 -0.081) 2.792 3.162 ( 1.862 0.412 -0.252) 1.923 3.225 ( 1.749 1.473 0.964) 2.482 3.325 ( -0.737 0.390 4.710) 4.783 3.580 ( -5.684 3.565 -1.843) 6.958 3.634 ( -5.179 2.765 -1.956) 6.188 7.535 ( -1.597 2.106 0.361) 2.667 7.665 ( -2.381 -3.904 0.617) 4.614 7.882 ( -0.506 0.805 -2.663) 2.828 7.904 ( -0.581 1.368 -0.887) 1.731 8.013 ( 0.901 -1.551 -3.006) 3.501 8.079 ( 0.249 1.722 -0.087) 1.742 8.165 ( 1.945 0.503 -0.662) 2.115 8.367 ( 1.233 0.790 6.226) 6.396 ======================= Grid point 41 (30/52) ======================= q-point: ( 0.45 -0.12 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 1.414 8.230 3.460) 9.039 0.589 ( -2.881 6.407 2.823) 7.571 0.737 ( -0.543 -0.582 -2.189) 2.329 0.758 ( 2.746 -0.939 -2.573) 3.879 0.839 ( -0.041 -2.738 -0.111) 2.740 1.011 ( -2.430 -2.365 0.347) 3.408 1.120 ( 1.198 -2.143 -2.360) 3.405 1.154 ( 1.018 -4.110 -0.157) 4.238 1.203 ( -2.613 3.868 0.823) 4.740 1.286 ( -0.961 2.308 -0.051) 2.501 1.420 ( 1.823 2.101 1.200) 3.029 1.481 ( 2.240 -3.757 1.544) 4.639 1.572 ( 3.439 2.934 0.343) 4.534 1.650 ( -3.722 -2.476 -1.154) 4.617 1.703 ( 2.227 -0.430 0.330) 2.292 1.859 ( -1.424 -0.533 -3.467) 3.786 2.204 ( -4.931 2.157 6.539) 8.469 2.442 ( 1.672 0.790 -3.075) 3.588 2.549 ( -1.369 1.769 -3.232) 3.931 2.676 ( -1.968 -1.054 1.016) 2.453 2.740 ( 0.895 -1.036 2.550) 2.894 2.943 ( 3.064 5.054 -0.341) 5.920 3.128 ( -1.572 -4.991 -1.346) 5.403 3.165 ( 2.374 1.331 0.613) 2.790 3.238 ( -2.488 1.149 -1.953) 3.365 3.385 ( 0.789 -2.951 -2.829) 4.163 3.435 ( 4.495 -2.950 3.616) 6.480 3.505 ( 3.189 -3.021 3.142) 5.401 7.562 ( -0.950 0.640 -2.196) 2.477 7.704 ( -1.785 -0.399 3.637) 4.071 7.800 ( 1.095 0.438 -0.443) 1.260 7.884 ( 1.496 1.067 -0.186) 1.847 7.971 ( -0.077 -0.256 1.042) 1.076 8.056 ( -0.488 -0.224 0.609) 0.812 8.166 ( 0.968 0.886 0.927) 1.606 8.426 ( 2.149 -4.834 -3.738) 6.477 ======================= Grid point 43 (31/52) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -0.774 9.835 0.000) 9.866 0.439 ( -11.773 9.087 0.000) 14.872 0.704 ( 0.980 -1.079 -0.000) 1.458 0.815 ( -2.057 -1.460 0.000) 2.523 0.858 ( 5.441 16.695 0.000) 17.559 0.860 ( 0.303 0.526 0.000) 0.607 1.138 ( 2.615 3.301 -0.000) 4.211 1.187 ( -0.085 0.355 0.000) 0.365 1.325 ( 0.944 -2.792 -0.000) 2.947 1.376 ( 0.159 -5.630 -0.000) 5.632 1.417 ( -2.965 -0.926 0.000) 3.106 1.468 ( 0.074 -1.433 -0.000) 1.435 1.566 ( -0.825 -2.078 -0.000) 2.236 1.700 ( -6.930 -1.640 0.000) 7.121 1.727 ( 1.199 0.743 -0.000) 1.410 1.774 ( 7.214 1.490 -0.000) 7.366 2.017 ( 0.425 1.001 0.000) 1.088 2.503 ( -2.587 0.345 0.000) 2.610 2.577 ( 2.133 4.119 0.000) 4.639 2.661 ( 1.677 -3.586 -0.000) 3.959 2.765 ( 1.816 2.226 -0.000) 2.873 2.857 ( -6.316 3.705 0.000) 7.322 3.101 ( 0.129 -5.500 -0.000) 5.501 3.262 ( 1.200 1.392 -0.000) 1.838 3.306 ( -0.686 -0.883 0.000) 1.119 3.331 ( 0.615 -0.127 -0.000) 0.628 3.515 ( 0.678 -1.754 -0.000) 1.881 3.562 ( -0.487 -2.481 -0.000) 2.528 7.581 ( 1.323 -1.552 -0.000) 2.039 7.592 ( -0.229 0.512 0.000) 0.561 7.809 ( -1.514 0.225 0.000) 1.530 7.921 ( -1.917 -0.434 0.000) 1.966 7.959 ( 0.669 0.711 -0.000) 0.977 8.048 ( 0.750 0.622 -0.000) 0.974 8.160 ( -0.503 0.917 0.000) 1.046 8.587 ( 1.733 -1.801 -0.000) 2.500 ======================= Grid point 44 (32/52) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -5.678 8.875 0.000) 10.536 0.546 ( 0.320 1.817 0.000) 1.845 0.711 ( 3.455 -3.457 -0.000) 4.887 0.771 ( 0.513 1.882 0.000) 1.951 0.807 ( -2.310 -2.505 0.000) 3.407 1.194 ( -5.988 0.063 0.000) 5.989 1.200 ( -2.672 -2.619 0.000) 3.741 1.207 ( -1.005 -0.519 0.000) 1.131 1.257 ( 2.584 2.101 -0.000) 3.331 1.276 ( 1.478 2.998 0.000) 3.342 1.305 ( -2.465 2.894 0.000) 3.802 1.463 ( 0.367 -2.934 -0.000) 2.957 1.530 ( -1.499 2.091 0.000) 2.573 1.587 ( 1.393 -2.646 -0.000) 2.990 1.741 ( 0.914 -0.392 -0.000) 0.994 1.882 ( 1.129 -3.003 -0.000) 3.208 2.160 ( 6.335 6.775 -0.000) 9.275 2.450 ( -1.768 -1.742 0.000) 2.482 2.589 ( 0.605 -3.760 -0.000) 3.809 2.648 ( 0.191 -0.217 -0.000) 0.290 2.806 ( -5.180 3.452 0.000) 6.225 2.868 ( 1.739 3.000 0.000) 3.468 3.052 ( 2.269 -1.799 -0.000) 2.896 3.231 ( -2.804 -1.761 0.000) 3.311 3.320 ( 0.561 -2.120 -0.000) 2.193 3.325 ( 1.009 0.902 -0.000) 1.354 3.459 ( -4.769 -1.045 0.000) 4.882 3.507 ( -1.279 1.659 0.000) 2.095 7.590 ( 0.862 -1.701 -0.000) 1.907 7.645 ( 4.656 2.254 -0.000) 5.173 7.804 ( -0.729 1.604 0.000) 1.762 7.864 ( -2.632 -0.253 0.000) 2.644 7.945 ( -1.245 -1.626 0.000) 2.048 8.102 ( 0.737 3.028 0.000) 3.116 8.148 ( -1.436 -0.284 0.000) 1.464 8.516 ( -3.254 -3.715 0.000) 4.938 ======================= Grid point 45 (33/52) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 2.275 -0.127 -0.000) 2.278 0.553 ( -0.672 7.943 0.000) 7.971 0.679 ( -0.343 -4.142 -0.000) 4.156 0.710 ( 3.441 -3.193 -0.000) 4.694 0.866 ( -7.345 -4.244 0.000) 8.483 0.923 ( -0.984 7.847 0.000) 7.909 1.047 ( -3.688 -3.439 0.000) 5.043 1.202 ( -1.391 -1.894 0.000) 2.350 1.353 ( 0.917 -0.241 -0.000) 0.948 1.373 ( 2.914 -3.985 -0.000) 4.937 1.401 ( -1.564 7.783 0.000) 7.938 1.435 ( 2.298 3.183 -0.000) 3.926 1.537 ( -2.874 2.461 0.000) 3.783 1.580 ( 2.940 -2.659 -0.000) 3.964 1.773 ( -2.064 -5.558 -0.000) 5.929 1.782 ( 1.647 1.344 -0.000) 2.125 2.350 ( -2.235 -3.117 0.000) 3.835 2.386 ( 3.516 3.272 -0.000) 4.803 2.574 ( 3.013 -0.808 -0.000) 3.119 2.634 ( 1.086 -1.589 -0.000) 1.925 2.800 ( -0.959 2.385 0.000) 2.570 2.975 ( 1.341 4.971 0.000) 5.148 2.995 ( -4.904 -3.432 0.000) 5.985 3.179 ( 0.602 0.543 -0.000) 0.810 3.277 ( -1.163 -3.573 -0.000) 3.757 3.290 ( 0.406 -1.408 -0.000) 1.466 3.418 ( -4.274 4.664 0.000) 6.326 3.516 ( -3.041 3.105 0.000) 4.346 7.558 ( 1.199 -3.110 -0.000) 3.333 7.790 ( -3.807 -0.185 0.000) 3.812 7.837 ( -0.156 2.384 0.000) 2.389 7.846 ( 1.739 3.142 0.000) 3.591 7.898 ( 5.040 0.769 -0.000) 5.098 8.098 ( -1.159 -1.419 0.000) 1.833 8.182 ( -0.661 3.919 0.000) 3.975 8.323 ( -6.211 -4.556 0.000) 7.703 ======================= Grid point 46 (34/52) ======================= q-point: ( 0.14 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 3.967 -2.022 -0.000) 4.453 0.662 ( -0.892 3.854 0.000) 3.956 0.693 ( 1.496 4.744 0.000) 4.974 0.757 ( 1.754 3.614 0.000) 4.017 0.803 ( 1.962 -0.421 -0.000) 2.006 0.914 ( -2.683 2.732 0.000) 3.829 1.042 ( 0.919 0.461 -0.000) 1.028 1.105 ( -2.847 -1.861 0.000) 3.401 1.336 ( 1.696 -2.018 -0.000) 2.636 1.415 ( 0.611 2.346 0.000) 2.425 1.421 ( -2.708 -0.959 0.000) 2.872 1.516 ( -1.162 4.978 0.000) 5.112 1.582 ( 0.017 -5.765 -0.000) 5.765 1.602 ( -1.703 -0.356 0.000) 1.740 1.613 ( 2.836 2.705 -0.000) 3.919 1.824 ( 1.766 -1.160 -0.000) 2.113 2.242 ( -3.319 -2.966 0.000) 4.451 2.486 ( 3.226 0.926 -0.000) 3.357 2.605 ( 0.958 -4.190 -0.000) 4.298 2.625 ( -0.217 1.606 0.000) 1.620 2.825 ( -5.279 0.572 0.000) 5.310 2.868 ( 4.325 0.522 -0.000) 4.356 3.126 ( 2.123 5.361 0.000) 5.766 3.166 ( -2.479 -1.108 0.000) 2.715 3.250 ( 2.252 -0.608 -0.000) 2.332 3.285 ( 0.501 0.115 -0.000) 0.514 3.413 ( -3.428 3.525 0.000) 4.917 3.502 ( -3.905 2.656 0.000) 4.722 7.526 ( 1.364 -2.271 -0.000) 2.650 7.689 ( -1.614 -2.768 -0.000) 3.204 7.854 ( -1.168 1.406 0.000) 1.828 7.890 ( 0.698 1.899 0.000) 2.023 8.033 ( -0.435 -0.327 0.000) 0.544 8.111 ( -5.075 -3.405 0.000) 6.111 8.200 ( 7.397 6.673 -0.000) 9.962 8.221 ( -2.417 2.408 0.000) 3.411 ======================= Grid point 47 (35/52) ======================= q-point: ( 0.14 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -6.848 -2.150 0.000) 7.178 0.653 ( 2.571 -2.684 -0.000) 3.717 0.719 ( -3.570 -0.034 0.000) 3.570 0.810 ( 2.166 -1.132 -0.000) 2.444 0.854 ( 0.112 1.870 0.000) 1.873 1.024 ( -2.468 4.275 0.000) 4.936 1.085 ( 1.523 2.842 0.000) 3.224 1.108 ( 3.107 2.053 -0.000) 3.724 1.248 ( -3.703 -0.617 0.000) 3.754 1.348 ( -1.645 -1.183 0.000) 2.026 1.423 ( -1.308 1.020 0.000) 1.659 1.555 ( 1.506 0.346 -0.000) 1.545 1.568 ( 1.199 -1.752 -0.000) 2.123 1.656 ( -1.100 2.277 0.000) 2.529 1.661 ( 1.910 2.919 0.000) 3.488 1.802 ( 1.558 -4.959 -0.000) 5.198 2.079 ( -4.001 -2.950 0.000) 4.971 2.540 ( 2.254 -1.872 -0.000) 2.930 2.573 ( 2.922 -0.989 -0.000) 3.085 2.620 ( -3.515 1.861 0.000) 3.977 2.787 ( -3.775 2.671 0.000) 4.624 2.981 ( 5.987 -0.144 -0.000) 5.989 3.051 ( -4.188 -3.747 0.000) 5.619 3.240 ( 0.217 2.778 0.000) 2.787 3.290 ( 2.672 0.031 -0.000) 2.672 3.301 ( 0.022 0.294 0.000) 0.295 3.453 ( -0.255 3.357 0.000) 3.366 3.504 ( 0.035 2.368 0.000) 2.368 7.531 ( 1.645 -0.174 -0.000) 1.654 7.623 ( -0.328 -1.896 -0.000) 1.924 7.846 ( -0.937 -0.334 0.000) 0.995 7.928 ( 0.528 0.265 -0.000) 0.591 7.991 ( -2.335 -0.854 0.000) 2.486 8.034 ( -0.253 1.090 0.000) 1.119 8.197 ( -1.887 -0.004 0.000) 1.887 8.452 ( 4.358 5.197 -0.000) 6.783 ======================= Grid point 50 (36/52) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( -0.000 -0.000 -9.343) 9.343 0.214 ( -0.000 -0.000 -9.343) 9.343 0.457 ( -0.000 -0.000 -19.796) 19.796 0.750 ( -0.000 -0.000 -3.823) 3.823 0.797 ( 0.000 0.000 1.565) 1.565 0.797 ( 0.000 0.000 1.565) 1.565 1.059 ( -0.000 -0.000 -2.387) 2.387 1.059 ( -0.000 -0.000 -2.387) 2.387 1.183 ( 0.000 0.000 2.781) 2.781 1.433 ( 0.000 0.000 3.829) 3.829 1.433 ( 0.000 0.000 3.829) 3.829 1.512 ( 0.000 0.000 4.320) 4.320 1.652 ( -0.000 -0.000 -0.132) 0.132 1.753 ( -0.000 -0.000 -0.192) 0.192 1.753 ( -0.000 -0.000 -0.192) 0.192 1.822 ( 0.000 0.000 6.842) 6.842 2.179 ( -0.000 -0.000 -7.990) 7.990 2.422 ( 0.000 0.000 3.175) 3.175 2.422 ( 0.000 0.000 3.175) 3.175 2.686 ( 0.000 0.000 2.624) 2.624 2.795 ( -0.000 -0.000 -4.322) 4.322 2.795 ( -0.000 -0.000 -4.322) 4.322 2.846 ( -0.000 -0.000 -4.665) 4.665 3.234 ( 0.000 0.000 0.361) 0.361 3.234 ( 0.000 0.000 0.361) 0.361 3.489 ( 0.000 0.000 5.576) 5.576 3.686 ( -0.000 -0.000 -3.206) 3.206 3.922 ( 0.000 0.000 1.443) 1.443 7.620 ( -0.000 -0.000 -4.311) 4.311 7.801 ( 0.000 0.000 0.677) 0.677 7.801 ( 0.000 0.000 0.677) 0.677 7.948 ( -0.000 -0.000 -0.868) 0.868 7.948 ( -0.000 -0.000 -0.868) 0.868 8.035 ( 0.000 0.000 0.900) 0.900 8.140 ( -0.000 -0.000 -0.374) 0.374 8.264 ( 0.000 0.000 1.774) 1.774 ======================= Grid point 53 (37/52) ======================= q-point: (-0.17 -0.17 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 4.589 -1.560 -2.046) 5.261 0.626 ( -2.119 -1.691 -1.197) 2.964 0.691 ( -0.958 -0.963 2.935) 3.234 0.743 ( -2.416 -1.405 1.234) 3.055 0.784 ( -0.995 1.828 -0.068) 2.082 0.847 ( -2.056 -4.019 -1.485) 4.752 1.077 ( 0.228 0.184 -0.439) 0.527 1.118 ( -1.632 0.417 2.496) 3.011 1.325 ( 3.639 2.503 -0.645) 4.464 1.408 ( 2.030 0.691 -0.859) 2.310 1.423 ( -1.570 1.973 0.447) 2.561 1.451 ( -0.328 -2.475 -1.044) 2.707 1.565 ( 4.955 -0.292 -2.897) 5.747 1.657 ( -0.506 -1.059 -1.110) 1.615 1.669 ( -2.972 4.191 1.503) 5.353 1.789 ( -2.484 -4.071 3.619) 5.986 2.334 ( 0.048 4.078 -1.569) 4.369 2.401 ( 0.389 -3.333 1.094) 3.529 2.601 ( 1.337 0.688 1.009) 1.811 2.650 ( -1.453 -1.254 -1.006) 2.167 2.806 ( 3.332 5.101 -1.278) 6.226 2.970 ( 1.109 -3.341 2.120) 4.110 3.038 ( -1.472 -0.521 -0.239) 1.580 3.108 ( -3.207 -1.736 -0.602) 3.696 3.279 ( 0.357 -0.155 0.108) 0.404 3.295 ( -1.783 -0.928 -0.102) 2.013 3.377 ( 0.699 0.262 0.746) 1.055 3.416 ( -1.590 -1.080 -1.248) 2.292 7.626 ( 1.295 2.583 1.261) 3.153 7.695 ( -1.410 -0.912 -1.460) 2.225 7.804 ( 0.896 0.566 0.079) 1.063 7.857 ( -0.989 -1.930 0.448) 2.214 8.029 ( 4.948 2.097 -1.005) 5.468 8.084 ( 0.091 2.219 -0.423) 2.261 8.139 ( 0.251 -2.507 -0.644) 2.600 8.233 ( -6.873 -3.755 1.787) 8.033 ======================= Grid point 57 (38/52) ======================= q-point: (-0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.720 -3.800 -4.496) 5.931 0.570 ( -0.432 -4.731 -0.528) 4.780 0.748 ( 1.243 1.191 1.765) 2.466 0.776 ( -0.258 -0.241 0.088) 0.364 0.819 ( -0.886 0.469 -3.828) 3.957 1.045 ( 1.365 -1.573 2.641) 3.363 1.125 ( -1.468 -4.982 -4.588) 6.931 1.192 ( 2.275 -0.788 3.224) 4.023 1.242 ( -2.766 -4.304 -3.058) 5.961 1.285 ( -1.205 0.803 -0.568) 1.556 1.441 ( 4.369 -0.682 1.943) 4.830 1.453 ( -0.897 -0.514 -0.707) 1.253 1.547 ( -0.609 0.619 -0.229) 0.898 1.677 ( -0.976 2.507 2.063) 3.391 1.716 ( -0.815 -0.211 2.118) 2.279 1.738 ( 0.790 -0.256 1.886) 2.061 2.281 ( -0.331 1.941 -5.481) 5.824 2.400 ( -0.390 -1.530 2.193) 2.702 2.435 ( 0.344 -1.909 1.255) 2.311 2.602 ( -0.683 -1.236 3.343) 3.629 2.905 ( -0.617 0.882 -5.511) 5.615 2.962 ( 3.752 -0.872 -2.327) 4.500 3.070 ( -1.754 0.432 0.470) 1.867 3.163 ( 0.033 -2.613 -0.529) 2.666 3.238 ( -0.411 -1.073 0.853) 1.432 3.325 ( -0.400 1.457 5.009) 5.232 3.629 ( 0.947 4.873 -1.659) 5.235 3.661 ( -0.492 6.410 -1.917) 6.709 7.588 ( -2.384 2.162 0.205) 3.225 7.620 ( 4.919 3.110 -1.164) 5.935 7.865 ( -2.049 0.294 -2.629) 3.346 7.924 ( 0.158 0.664 0.146) 0.698 7.965 ( -2.156 -0.628 0.009) 2.246 8.132 ( 2.383 -1.322 -1.165) 2.963 8.168 ( -0.660 -0.510 -1.569) 1.777 8.370 ( -0.127 -3.951 5.858) 7.067 ======================= Grid point 58 (39/52) ======================= q-point: (-0.48 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 5.343 0.518 -6.186) 8.191 0.488 ( 0.503 -5.635 -4.285) 7.097 0.741 ( -0.849 0.709 2.876) 3.081 0.748 ( -1.192 0.247 -1.059) 1.613 0.852 ( 0.513 0.198 -1.404) 1.507 0.989 ( 1.511 -1.346 -3.000) 3.619 1.068 ( 2.501 -1.415 -2.869) 4.061 1.139 ( 1.613 -2.856 -2.162) 3.928 1.213 ( 1.321 -0.293 4.121) 4.338 1.316 ( -1.340 3.524 -0.599) 3.817 1.377 ( 0.995 -3.600 0.184) 3.739 1.497 ( 1.555 -3.902 1.331) 4.407 1.581 ( -0.811 1.837 1.594) 2.564 1.665 ( -0.240 2.278 4.315) 4.885 1.725 ( 0.169 -0.378 0.366) 0.553 1.744 ( -0.598 0.031 2.437) 2.509 2.305 ( -0.077 0.700 -6.363) 6.401 2.392 ( 0.386 -0.064 0.559) 0.682 2.404 ( 1.279 -1.767 1.957) 2.930 2.601 ( 0.851 -0.174 4.125) 4.216 2.909 ( -0.892 1.771 -5.039) 5.415 2.932 ( -0.381 -3.626 -2.447) 4.391 3.047 ( 4.473 -2.654 -2.114) 5.615 3.187 ( -1.459 0.879 0.598) 1.805 3.206 ( -0.395 1.196 0.401) 1.322 3.338 ( -0.503 0.732 6.034) 6.099 3.684 ( -3.598 3.108 -2.290) 5.277 3.742 ( -4.908 5.134 -1.131) 7.192 7.584 ( -3.108 3.967 -0.119) 5.041 7.739 ( -4.802 -3.775 -0.760) 6.155 7.849 ( 4.769 4.114 -4.442) 7.707 7.929 ( -1.355 0.745 -0.869) 1.774 7.969 ( 1.658 0.408 -0.302) 1.734 8.083 ( -0.093 -1.722 -0.612) 1.830 8.143 ( -0.275 -1.083 0.939) 1.459 8.326 ( 2.938 -2.435 5.359) 6.579 ======================= Grid point 64 (40/52) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -2.429 6.296 0.000) 6.748 0.580 ( -5.962 2.906 0.000) 6.633 0.673 ( -1.131 -0.221 0.000) 1.152 0.778 ( -1.293 -1.053 0.000) 1.667 0.853 ( -1.676 -1.200 0.000) 2.062 1.120 ( 4.685 5.787 -0.000) 7.445 1.164 ( 3.161 -1.981 -0.000) 3.731 1.179 ( 5.291 1.235 -0.000) 5.433 1.266 ( 1.817 -2.418 -0.000) 3.025 1.318 ( -2.268 0.504 0.000) 2.324 1.426 ( -9.050 1.916 0.000) 9.250 1.451 ( 1.038 0.322 -0.000) 1.087 1.545 ( -0.441 0.576 0.000) 0.725 1.652 ( -6.146 -2.878 0.000) 6.786 1.710 ( 1.870 -2.309 -0.000) 2.971 1.806 ( 6.018 0.066 -0.000) 6.019 2.065 ( 1.948 4.678 0.000) 5.068 2.493 ( -2.354 -1.379 0.000) 2.728 2.574 ( 0.682 -4.428 -0.000) 4.481 2.643 ( 0.434 1.369 0.000) 1.436 2.833 ( 1.804 4.071 0.000) 4.453 2.936 ( -6.657 3.783 0.000) 7.657 3.003 ( 2.064 -3.106 -0.000) 3.730 3.270 ( -0.426 -1.374 -0.000) 1.438 3.303 ( 0.934 -2.466 -0.000) 2.637 3.305 ( 0.640 0.900 -0.000) 1.105 3.506 ( 1.470 1.019 -0.000) 1.789 3.521 ( -1.046 -0.724 0.000) 1.272 7.561 ( 3.003 -0.268 -0.000) 3.015 7.591 ( -0.952 -0.615 0.000) 1.133 7.826 ( -1.282 1.486 0.000) 1.963 7.914 ( -1.704 -0.261 0.000) 1.724 7.970 ( -1.124 0.238 0.000) 1.149 8.071 ( 2.072 1.622 -0.000) 2.631 8.180 ( -1.452 1.041 0.000) 1.787 8.531 ( 1.851 -3.764 -0.000) 4.195 ======================= Grid point 65 (41/52) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -1.722 -0.879 0.000) 1.934 0.578 ( 1.025 1.795 0.000) 2.067 0.649 ( -1.090 1.124 0.000) 1.565 0.714 ( -2.731 -4.052 0.000) 4.886 0.891 ( 2.185 5.853 0.000) 6.248 1.039 ( -7.361 -7.392 0.000) 10.432 1.152 ( -3.353 -1.708 0.000) 3.763 1.202 ( 1.211 -0.965 -0.000) 1.549 1.313 ( 1.774 -0.022 -0.000) 1.774 1.349 ( -0.538 2.712 0.000) 2.765 1.410 ( -0.102 -1.197 -0.000) 1.201 1.427 ( 0.883 4.759 0.000) 4.840 1.536 ( -1.212 -1.038 0.000) 1.595 1.599 ( -2.539 3.115 0.000) 4.019 1.720 ( 4.346 -1.096 -0.000) 4.482 1.793 ( 0.247 -4.947 -0.000) 4.953 2.285 ( 5.594 4.918 -0.000) 7.448 2.403 ( -2.647 -2.515 0.000) 3.651 2.514 ( 2.061 -3.176 -0.000) 3.786 2.613 ( 0.624 -2.719 -0.000) 2.790 2.879 ( -5.527 3.465 0.000) 6.523 2.954 ( 1.012 4.982 0.000) 5.084 3.042 ( 0.706 0.206 -0.000) 0.736 3.194 ( -2.196 -1.586 0.000) 2.709 3.272 ( 1.147 -2.176 -0.000) 2.460 3.288 ( -0.138 -3.499 -0.000) 3.501 3.510 ( -3.931 4.945 0.000) 6.318 3.560 ( -1.071 3.377 0.000) 3.542 7.549 ( -0.388 -1.811 -0.000) 1.852 7.708 ( 7.522 3.873 -0.000) 8.460 7.848 ( -0.802 2.396 0.000) 2.527 7.870 ( -3.456 0.591 0.000) 3.506 7.904 ( -2.093 -2.045 0.000) 2.926 8.139 ( -2.733 -0.561 0.000) 2.789 8.171 ( 1.886 3.180 0.000) 3.697 8.420 ( -2.850 -5.441 -0.000) 6.142 ======================= Grid point 66 (42/52) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 2.241 -0.157 -0.000) 2.247 0.647 ( 4.487 -1.084 -0.000) 4.616 0.650 ( 1.483 2.922 0.000) 3.277 0.726 ( -0.002 6.563 0.000) 6.563 0.801 ( -3.535 -2.004 0.000) 4.064 0.954 ( -0.748 -4.407 -0.000) 4.470 1.079 ( -4.014 5.613 0.000) 6.900 1.163 ( -1.986 -2.026 0.000) 2.837 1.319 ( 4.146 -0.362 -0.000) 4.162 1.323 ( -0.705 -1.838 -0.000) 1.969 1.500 ( 0.920 2.570 0.000) 2.730 1.514 ( 3.433 -3.778 -0.000) 5.104 1.542 ( -0.619 4.702 0.000) 4.742 1.568 ( -0.947 0.514 0.000) 1.077 1.678 ( -3.062 -2.632 0.000) 4.038 1.782 ( 2.633 -1.448 -0.000) 3.005 2.306 ( -2.876 -1.081 0.000) 3.073 2.419 ( 3.074 0.445 -0.000) 3.106 2.559 ( 5.356 -0.777 -0.000) 5.412 2.580 ( 1.342 -3.524 -0.000) 3.771 2.866 ( -3.023 3.986 0.000) 5.002 2.942 ( -5.565 -1.477 0.000) 5.758 3.087 ( 1.642 5.088 0.000) 5.346 3.188 ( -0.123 -0.803 -0.000) 0.813 3.214 ( 1.074 -1.752 -0.000) 2.055 3.265 ( 1.286 -0.960 -0.000) 1.605 3.515 ( -5.701 4.652 0.000) 7.358 3.585 ( -3.801 3.567 0.000) 5.213 7.513 ( -0.142 -0.920 -0.000) 0.931 7.736 ( -3.080 -3.662 0.000) 4.785 7.878 ( -1.082 1.465 0.000) 1.821 7.883 ( -0.139 1.932 0.000) 1.937 8.015 ( 6.605 7.194 -0.000) 9.766 8.076 ( 0.063 -0.202 -0.000) 0.211 8.192 ( -2.284 -4.642 -0.000) 5.174 8.275 ( -2.660 1.130 0.000) 2.890 ======================= Grid point 68 (43/52) ======================= q-point: ( 0.21 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 3.197 -2.564 -0.000) 4.099 0.692 ( 1.057 -1.621 -0.000) 1.935 0.761 ( -0.271 0.522 0.000) 0.588 0.787 ( 0.574 -0.283 -0.000) 0.640 0.835 ( 0.397 2.262 0.000) 2.297 0.967 ( 4.673 4.569 -0.000) 6.536 1.091 ( -1.353 0.997 0.000) 1.681 1.093 ( -2.078 3.087 0.000) 3.721 1.313 ( 2.044 -0.100 -0.000) 2.047 1.394 ( -7.403 -1.258 0.000) 7.509 1.478 ( 5.334 2.044 -0.000) 5.712 1.483 ( 0.445 -3.190 -0.000) 3.220 1.584 ( -4.074 1.071 0.000) 4.213 1.615 ( 2.009 1.812 -0.000) 2.706 1.647 ( 2.090 0.345 -0.000) 2.119 1.770 ( 1.648 -3.013 -0.000) 3.434 2.194 ( -6.323 -1.544 0.000) 6.508 2.481 ( 3.239 -1.035 -0.000) 3.401 2.520 ( 1.940 -3.041 -0.000) 3.608 2.636 ( 2.757 -0.632 -0.000) 2.828 2.869 ( -3.959 2.873 0.000) 4.891 2.914 ( -0.182 3.610 0.000) 3.614 3.110 ( -1.333 -4.247 -0.000) 4.452 3.211 ( 2.090 2.624 -0.000) 3.354 3.241 ( 1.736 -0.065 -0.000) 1.737 3.289 ( 1.527 0.214 -0.000) 1.542 3.495 ( -3.852 3.829 0.000) 5.431 3.550 ( -4.264 1.770 0.000) 4.617 7.513 ( -0.004 1.138 0.000) 1.138 7.628 ( -0.469 -2.954 -0.000) 2.991 7.874 ( -1.762 0.335 0.000) 1.793 7.916 ( 0.484 0.557 -0.000) 0.737 8.040 ( -2.205 -3.455 -0.000) 4.099 8.046 ( -0.934 1.972 0.000) 2.182 8.240 ( -2.149 -0.626 0.000) 2.239 8.341 ( 6.620 6.189 -0.000) 9.062 ======================= Grid point 79 (44/52) ======================= q-point: (-0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -2.231 0.258 -7.553) 7.879 0.464 ( 1.876 -4.968 -4.839) 7.184 0.753 ( 0.312 -0.014 2.761) 2.778 0.764 ( 0.125 -0.682 0.418) 0.809 0.845 ( 0.265 1.165 -4.095) 4.266 0.951 ( -0.926 -7.254 -10.896) 13.123 1.066 ( -0.447 0.469 1.266) 1.422 1.128 ( 1.495 -3.119 -0.029) 3.459 1.181 ( -0.983 -4.350 3.129) 5.448 1.322 ( -0.769 2.548 1.069) 2.869 1.392 ( 0.591 -1.353 -0.535) 1.571 1.443 ( 1.000 -1.932 3.157) 3.834 1.597 ( -0.481 3.432 1.532) 3.789 1.687 ( -0.847 -0.066 3.887) 3.979 1.718 ( 0.693 0.463 2.252) 2.401 1.744 ( -0.045 -0.497 1.635) 1.709 2.313 ( -0.349 1.603 -6.914) 7.106 2.379 ( 0.272 -0.695 1.854) 1.999 2.399 ( -0.080 -1.602 0.904) 1.841 2.596 ( -0.263 0.417 4.349) 4.377 2.901 ( 0.749 -1.388 -3.401) 3.749 2.933 ( 0.482 -2.300 -3.441) 4.167 3.005 ( -0.755 -3.198 -4.506) 5.577 3.191 ( 0.069 2.848 0.495) 2.892 3.226 ( -0.140 -0.205 0.546) 0.600 3.344 ( -0.057 0.379 6.535) 6.547 3.719 ( 0.119 3.320 -2.542) 4.183 3.801 ( -0.050 6.452 0.071) 6.453 7.657 ( -3.590 4.672 -0.632) 5.926 7.708 ( 7.158 5.057 -1.776) 8.942 7.846 ( -4.491 -2.309 -3.336) 6.052 7.947 ( 0.862 1.391 -0.363) 1.676 7.959 ( -0.969 0.165 -0.568) 1.136 8.069 ( 0.750 -4.345 0.494) 4.437 8.159 ( 0.623 -0.480 -0.829) 1.143 8.279 ( -0.330 -4.746 5.655) 7.390 ======================= Grid point 86 (45/52) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.026 -3.298 -0.000) 3.298 0.614 ( -4.830 -1.360 0.000) 5.018 0.724 ( -3.638 2.841 0.000) 4.615 0.768 ( -1.914 -2.295 0.000) 2.989 0.858 ( 0.861 3.468 0.000) 3.573 1.074 ( 3.837 -6.082 -0.000) 7.192 1.140 ( 2.942 -0.239 -0.000) 2.951 1.157 ( 3.152 -0.224 -0.000) 3.160 1.314 ( -0.431 -0.178 0.000) 0.466 1.369 ( -1.215 5.850 0.000) 5.975 1.435 ( -1.959 -2.389 0.000) 3.090 1.449 ( -3.804 -1.315 0.000) 4.025 1.605 ( -3.823 -0.691 0.000) 3.885 1.616 ( 2.154 4.738 0.000) 5.205 1.642 ( 1.141 -3.363 -0.000) 3.551 1.765 ( 1.966 -3.327 -0.000) 3.864 2.196 ( 2.295 6.922 0.000) 7.292 2.450 ( -1.872 -2.540 0.000) 3.155 2.492 ( 0.065 -3.331 -0.000) 3.331 2.616 ( -0.858 -3.444 -0.000) 3.549 2.923 ( 2.087 4.333 0.000) 4.809 2.992 ( 3.523 1.465 -0.000) 3.815 3.001 ( -5.923 2.234 0.000) 6.330 3.231 ( -0.654 -2.311 -0.000) 2.402 3.250 ( 0.895 -2.109 -0.000) 2.291 3.290 ( -0.100 -2.284 -0.000) 2.287 3.554 ( 1.686 3.595 0.000) 3.971 3.562 ( -0.899 4.533 0.000) 4.622 7.575 ( -2.039 -0.607 0.000) 2.128 7.576 ( 4.949 1.845 -0.000) 5.281 7.866 ( -0.852 2.305 0.000) 2.458 7.912 ( -0.922 0.124 0.000) 0.930 7.968 ( -3.585 -0.461 0.000) 3.614 8.110 ( 3.624 1.960 -0.000) 4.120 8.201 ( -2.871 0.856 0.000) 2.996 8.429 ( 2.047 -6.091 -0.000) 6.426 ======================= Grid point 87 (46/52) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 4.584 -1.998 -0.000) 5.001 0.539 ( -0.018 0.755 0.000) 0.755 0.658 ( -2.164 -0.638 0.000) 2.256 0.741 ( -1.291 3.832 0.000) 4.044 0.917 ( -5.780 -3.936 0.000) 6.993 0.956 ( 0.549 -0.174 -0.000) 0.576 1.148 ( -1.405 0.989 0.000) 1.718 1.177 ( 0.327 -1.782 -0.000) 1.812 1.280 ( -0.740 -1.789 -0.000) 1.936 1.356 ( -1.069 -1.331 0.000) 1.707 1.420 ( 2.977 -3.286 -0.000) 4.434 1.436 ( 3.393 3.091 -0.000) 4.590 1.589 ( -2.614 3.242 0.000) 4.164 1.592 ( 0.725 -3.367 -0.000) 3.444 1.709 ( 0.026 -2.412 -0.000) 2.412 1.727 ( 1.704 1.101 -0.000) 2.029 2.358 ( 2.787 2.164 -0.000) 3.528 2.360 ( -2.287 -1.442 0.000) 2.704 2.467 ( 2.818 -1.143 -0.000) 3.041 2.555 ( 1.060 -2.677 -0.000) 2.879 2.942 ( -3.737 2.413 0.000) 4.448 3.026 ( -1.932 -2.361 0.000) 3.051 3.051 ( 1.962 3.926 0.000) 4.389 3.177 ( 0.566 0.158 -0.000) 0.588 3.220 ( -1.304 -2.709 -0.000) 3.007 3.241 ( 0.844 -0.665 -0.000) 1.075 3.623 ( -4.278 5.488 0.000) 6.958 3.644 ( -1.711 4.685 0.000) 4.987 7.533 ( -1.733 0.568 0.000) 1.824 7.787 ( 3.548 1.692 -0.000) 3.931 7.853 ( -0.017 0.568 0.000) 0.568 7.895 ( -0.885 2.057 0.000) 2.239 7.915 ( -0.234 2.373 0.000) 2.384 8.125 ( -3.621 -0.733 0.000) 3.694 8.198 ( 1.550 -2.052 -0.000) 2.572 8.313 ( -0.561 -3.718 -0.000) 3.760 ======================= Grid point 89 (47/52) ======================= q-point: ( 0.29 0.71 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.841 -2.136 -0.000) 2.296 0.616 ( 5.206 -2.009 -0.000) 5.581 0.741 ( 2.066 3.359 0.000) 3.944 0.761 ( 1.066 -1.295 -0.000) 1.678 0.861 ( -2.221 5.042 0.000) 5.509 0.904 ( 0.731 1.071 -0.000) 1.297 1.127 ( -1.055 -0.957 0.000) 1.424 1.137 ( -1.618 0.782 0.000) 1.797 1.301 ( -1.382 0.159 0.000) 1.391 1.359 ( 5.364 2.535 -0.000) 5.933 1.424 ( 4.680 -4.004 -0.000) 6.159 1.505 ( -2.407 -2.390 0.000) 3.392 1.578 ( 0.168 -0.726 -0.000) 0.745 1.585 ( 3.165 1.631 -0.000) 3.560 1.684 ( -3.405 2.057 0.000) 3.978 1.734 ( 1.513 -2.571 -0.000) 2.983 2.301 ( -3.607 0.350 0.000) 3.624 2.418 ( 2.651 -0.480 -0.000) 2.694 2.500 ( 0.036 -3.768 -0.000) 3.768 2.544 ( 4.851 -0.596 -0.000) 4.887 2.938 ( -2.290 1.020 0.000) 2.507 2.952 ( -2.195 3.993 0.000) 4.557 3.126 ( -1.206 -3.752 -0.000) 3.941 3.161 ( 2.801 1.823 -0.000) 3.342 3.218 ( 0.792 0.669 -0.000) 1.037 3.254 ( 1.336 -0.137 -0.000) 1.343 3.601 ( -6.026 3.487 0.000) 6.962 3.653 ( -5.088 2.629 0.000) 5.727 7.532 ( -1.839 2.937 0.000) 3.465 7.657 ( -2.612 -3.876 0.000) 4.674 7.913 ( -1.815 1.194 0.000) 2.173 7.913 ( -0.360 0.950 0.000) 1.016 8.072 ( -1.590 1.853 0.000) 2.442 8.075 ( -1.066 -6.042 -0.000) 6.135 8.177 ( 9.138 6.651 -0.000) 11.302 8.276 ( -0.934 -1.687 -0.000) 1.929 ======================= Grid point 102 (48/52) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.000 -0.000 -7.460) 7.460 0.404 ( -0.000 -0.000 -7.460) 7.460 0.756 ( 0.000 0.000 2.226) 2.226 0.756 ( 0.000 0.000 2.226) 2.226 0.855 ( -0.000 -0.000 -15.500) 15.500 0.856 ( -0.000 -0.000 -5.362) 5.362 1.092 ( -0.000 -0.000 -0.172) 0.172 1.092 ( -0.000 -0.000 -0.172) 0.172 1.105 ( 0.000 0.000 3.753) 3.753 1.383 ( 0.000 0.000 0.064) 0.064 1.383 ( 0.000 0.000 0.064) 0.064 1.385 ( 0.000 0.000 7.216) 7.216 1.644 ( 0.000 0.000 0.616) 0.616 1.699 ( 0.000 0.000 4.122) 4.122 1.722 ( 0.000 0.000 2.728) 2.728 1.722 ( 0.000 0.000 2.728) 2.728 2.344 ( -0.000 -0.000 -6.917) 6.917 2.371 ( 0.000 0.000 1.236) 1.236 2.371 ( 0.000 0.000 1.236) 1.236 2.604 ( 0.000 0.000 4.646) 4.646 2.882 ( -0.000 -0.000 -3.081) 3.081 2.882 ( -0.000 -0.000 -3.081) 3.081 2.988 ( -0.000 -0.000 -7.759) 7.759 3.225 ( 0.000 0.000 0.416) 0.416 3.225 ( 0.000 0.000 0.416) 0.416 3.346 ( 0.000 0.000 7.312) 7.312 3.754 ( -0.000 -0.000 -2.963) 2.963 3.878 ( 0.000 0.000 2.448) 2.448 7.746 ( -0.000 -0.000 -6.643) 6.643 7.787 ( 0.000 0.000 0.525) 0.525 7.787 ( 0.000 0.000 0.525) 0.525 7.967 ( -0.000 -0.000 -0.717) 0.717 7.967 ( -0.000 -0.000 -0.717) 0.717 7.994 ( 0.000 0.000 3.101) 3.101 8.152 ( -0.000 -0.000 -0.750) 0.750 8.216 ( 0.000 0.000 2.277) 2.277 ======================= Grid point 109 (49/52) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.796 -1.140 0.000) 1.390 0.567 ( -2.350 -2.545 0.000) 3.464 0.718 ( -2.963 -1.682 0.000) 3.407 0.764 ( -0.417 0.826 0.000) 0.925 0.932 ( 1.927 2.745 -0.000) 3.353 0.965 ( 1.858 -3.702 -0.000) 4.142 1.136 ( 1.466 -0.633 -0.000) 1.597 1.156 ( 1.457 -0.501 -0.000) 1.541 1.316 ( -0.836 -1.293 -0.000) 1.540 1.359 ( -1.700 -5.732 -0.000) 5.978 1.378 ( 1.082 -1.322 -0.000) 1.708 1.445 ( -2.778 0.795 0.000) 2.889 1.565 ( 0.337 -2.392 -0.000) 2.415 1.616 ( 0.551 0.854 0.000) 1.017 1.701 ( -0.311 -2.193 -0.000) 2.215 1.713 ( 0.606 3.003 0.000) 3.063 2.316 ( 1.207 4.100 0.000) 4.274 2.398 ( -1.428 -2.230 -0.000) 2.648 2.448 ( -0.900 -0.612 0.000) 1.089 2.540 ( 0.294 -3.246 -0.000) 3.259 2.973 ( 1.688 -0.503 -0.000) 1.762 3.018 ( 2.197 -0.039 -0.000) 2.198 3.050 ( -3.138 3.580 0.000) 4.761 3.174 ( -0.015 -2.683 -0.000) 2.683 3.229 ( 0.470 -0.064 -0.000) 0.475 3.247 ( -0.897 -1.368 -0.000) 1.636 3.651 ( 1.132 5.566 0.000) 5.680 3.676 ( -0.686 5.845 0.000) 5.885 7.583 ( -3.107 1.799 0.000) 3.591 7.636 ( 7.014 3.895 -0.000) 8.023 7.914 ( -0.783 2.239 0.000) 2.372 7.922 ( -0.163 0.909 0.000) 0.923 7.951 ( -5.850 -1.173 0.000) 5.966 8.138 ( 3.810 0.179 -0.000) 3.814 8.210 ( -4.188 -0.095 0.000) 4.189 8.285 ( 3.433 -7.545 -0.000) 8.290 ======================= Grid point 111 (50/52) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 3.473 -0.140 -0.000) 3.476 0.535 ( 0.100 -1.576 -0.000) 1.579 0.698 ( 1.245 3.514 0.000) 3.728 0.748 ( 0.156 -2.206 -0.000) 2.211 0.918 ( -2.825 3.120 0.000) 4.209 0.931 ( -2.529 -0.704 0.000) 2.625 1.126 ( 0.518 -2.614 -0.000) 2.664 1.144 ( 0.811 -1.287 -0.000) 1.521 1.264 ( 3.838 -0.695 -0.000) 3.901 1.309 ( 5.679 -3.886 -0.000) 6.882 1.361 ( -3.499 -0.626 0.000) 3.554 1.480 ( 4.118 -2.077 -0.000) 4.613 1.548 ( 0.006 2.925 0.000) 2.925 1.605 ( -2.346 -1.106 0.000) 2.594 1.708 ( 1.026 1.383 -0.000) 1.722 1.724 ( -0.351 -1.553 -0.000) 1.593 2.347 ( -1.302 0.136 0.000) 1.309 2.377 ( 1.341 -0.097 -0.000) 1.344 2.469 ( 1.946 1.080 -0.000) 2.225 2.505 ( -0.086 -2.187 -0.000) 2.189 2.961 ( -0.381 -2.895 -0.000) 2.920 2.971 ( 0.822 0.407 -0.000) 0.917 3.113 ( 0.957 2.397 0.000) 2.581 3.166 ( -1.698 -1.827 0.000) 2.494 3.204 ( 0.137 1.228 0.000) 1.235 3.240 ( 0.287 0.104 -0.000) 0.305 3.720 ( -4.898 3.663 0.000) 6.116 3.739 ( -2.905 3.889 0.000) 4.854 7.586 ( -3.249 4.766 0.000) 5.768 7.741 ( -5.288 -3.729 0.000) 6.471 7.931 ( -1.244 1.426 0.000) 1.892 7.933 ( 1.910 3.522 0.000) 4.007 7.979 ( 7.241 4.001 -0.000) 8.273 8.081 ( 0.566 -7.729 -0.000) 7.750 8.121 ( -2.932 0.932 0.000) 3.076 8.265 ( 2.229 -2.520 -0.000) 3.364 ======================= Grid point 133 (51/52) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -1.205 0.608 0.000) 1.350 0.524 ( 0.657 -1.638 -0.000) 1.765 0.706 ( -1.614 0.408 0.000) 1.665 0.746 ( 0.717 -2.123 -0.000) 2.240 0.944 ( 0.746 1.310 0.000) 1.508 0.967 ( 0.187 0.710 0.000) 0.734 1.108 ( 1.598 -1.761 -0.000) 2.378 1.123 ( -0.372 -2.467 -0.000) 2.494 1.238 ( -1.841 -4.318 -0.000) 4.694 1.241 ( -0.009 -4.886 -0.000) 4.886 1.392 ( 3.381 0.712 -0.000) 3.455 1.424 ( -2.638 -1.998 0.000) 3.309 1.572 ( -1.771 3.086 0.000) 3.559 1.632 ( 2.712 0.802 -0.000) 2.828 1.680 ( -1.402 -0.262 0.000) 1.427 1.728 ( 0.295 -1.500 -0.000) 1.529 2.357 ( 0.695 0.487 -0.000) 0.849 2.367 ( -0.721 -0.816 0.000) 1.089 2.466 ( -1.313 1.640 0.000) 2.101 2.495 ( 1.061 -1.110 -0.000) 1.536 2.939 ( 0.953 -1.854 -0.000) 2.085 2.968 ( -0.392 -3.891 -0.000) 3.911 3.127 ( -1.745 3.395 0.000) 3.817 3.156 ( 1.756 0.708 -0.000) 1.893 3.229 ( -1.342 -0.633 0.000) 1.484 3.229 ( 0.944 -0.291 -0.000) 0.988 3.764 ( 0.490 4.789 0.000) 4.814 3.779 ( -0.426 3.726 0.000) 3.750 7.661 ( -3.912 5.800 0.000) 6.996 7.725 ( 8.061 4.290 -0.000) 9.131 7.918 ( -7.125 -1.727 0.000) 7.331 7.952 ( 0.541 1.656 0.000) 1.742 7.955 ( -0.697 1.608 0.000) 1.752 8.051 ( 2.370 -8.787 -0.000) 9.101 8.187 ( 4.731 -1.367 -0.000) 4.925 8.195 ( -3.942 -1.298 0.000) 4.150 ======================= Grid point 158 (52/52) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 0.000 0.000) 0.000 0.504 ( 0.000 -0.000 0.000) 0.000 0.717 ( 0.000 -0.000 0.000) 0.000 0.717 ( 0.000 -0.000 0.000) 0.000 0.970 ( 0.000 -0.000 0.000) 0.000 0.970 ( 0.000 -0.000 0.000) 0.000 1.086 ( 0.000 -0.000 0.000) 0.000 1.086 ( 0.000 -0.000 0.000) 0.000 1.186 ( -0.000 0.000 0.000) 0.000 1.186 ( -0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 -0.000 0.000) 0.000 1.643 ( 0.000 -0.000 0.000) 0.000 1.678 ( 0.000 -0.000 0.000) 0.000 1.678 ( 0.000 -0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 -0.000 0.000) 0.000 2.486 ( 0.000 -0.000 0.000) 0.000 2.918 ( -0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( -0.000 0.000 0.000) 0.000 7.781 ( -0.000 -0.000 0.000) 0.000 7.781 ( -0.000 -0.000 0.000) 0.000 7.892 ( 0.000 -0.000 0.000) 0.000 7.892 ( 0.000 -0.000 0.000) 0.000 7.975 ( -0.000 -0.000 0.000) 0.000 7.975 ( -0.000 -0.000 0.000) 0.000 8.175 ( 0.000 -0.000 0.000) 0.000 8.175 ( 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 3/10584 10.0 11.172 11.172 6.511 0.000 0.000 0.000 3/10584 20.0 3.313 3.313 1.929 0.000 0.000 0.000 3/10584 30.0 1.883 1.883 1.097 0.000 0.000 0.000 3/10584 40.0 1.318 1.318 0.769 0.000 0.000 0.000 3/10584 50.0 1.020 1.020 0.597 0.000 0.000 0.000 3/10584 60.0 0.836 0.836 0.490 0.000 0.000 0.000 3/10584 70.0 0.711 0.711 0.417 0.000 0.000 0.000 3/10584 80.0 0.621 0.621 0.364 0.000 0.000 0.000 3/10584 90.0 0.552 0.552 0.323 0.000 0.000 0.000 3/10584 100.0 0.498 0.498 0.292 0.000 0.000 0.000 3/10584 110.0 0.454 0.454 0.266 0.000 0.000 0.000 3/10584 120.0 0.418 0.418 0.244 0.000 0.000 0.000 3/10584 130.0 0.387 0.387 0.226 0.000 0.000 0.000 3/10584 140.0 0.361 0.361 0.210 0.000 0.000 0.000 3/10584 150.0 0.338 0.338 0.197 0.000 0.000 0.000 3/10584 160.0 0.318 0.318 0.185 0.000 0.000 0.000 3/10584 170.0 0.300 0.300 0.174 0.000 0.000 0.000 3/10584 180.0 0.284 0.284 0.165 0.000 0.000 0.000 3/10584 190.0 0.270 0.270 0.157 0.000 0.000 0.000 3/10584 200.0 0.257 0.257 0.149 0.000 0.000 0.000 3/10584 210.0 0.246 0.246 0.142 0.000 0.000 0.000 3/10584 220.0 0.235 0.235 0.136 0.000 0.000 0.000 3/10584 230.0 0.225 0.225 0.131 0.000 0.000 0.000 3/10584 240.0 0.217 0.217 0.125 0.000 0.000 0.000 3/10584 250.0 0.208 0.208 0.120 0.000 0.000 0.000 3/10584 260.0 0.201 0.201 0.116 0.000 0.000 0.000 3/10584 270.0 0.194 0.194 0.112 0.000 0.000 0.000 3/10584 280.0 0.187 0.187 0.108 0.000 0.000 0.000 3/10584 290.0 0.181 0.181 0.104 0.000 0.000 0.000 3/10584 300.0 0.175 0.175 0.101 0.000 0.000 0.000 3/10584 310.0 0.170 0.170 0.098 0.000 0.000 0.000 3/10584 320.0 0.165 0.165 0.095 0.000 0.000 0.000 3/10584 330.0 0.160 0.160 0.092 0.000 0.000 0.000 3/10584 340.0 0.156 0.156 0.090 0.000 0.000 0.000 3/10584 350.0 0.151 0.151 0.087 0.000 0.000 0.000 3/10584 360.0 0.147 0.147 0.085 0.000 0.000 0.000 3/10584 370.0 0.143 0.143 0.083 0.000 0.000 0.000 3/10584 380.0 0.140 0.140 0.080 0.000 0.000 0.000 3/10584 390.0 0.136 0.136 0.078 0.000 0.000 0.000 3/10584 400.0 0.133 0.133 0.077 0.000 0.000 0.000 3/10584 410.0 0.130 0.130 0.075 0.000 0.000 0.000 3/10584 420.0 0.127 0.127 0.073 0.000 0.000 0.000 3/10584 430.0 0.124 0.124 0.071 0.000 0.000 0.000 3/10584 440.0 0.121 0.121 0.070 0.000 0.000 0.000 3/10584 450.0 0.119 0.119 0.068 0.000 0.000 0.000 3/10584 460.0 0.116 0.116 0.067 0.000 0.000 0.000 3/10584 470.0 0.114 0.114 0.065 0.000 0.000 0.000 3/10584 480.0 0.112 0.112 0.064 0.000 0.000 0.000 3/10584 490.0 0.110 0.110 0.063 0.000 0.000 0.000 3/10584 500.0 0.107 0.107 0.062 0.000 0.000 0.000 3/10584 510.0 0.105 0.105 0.060 0.000 0.000 0.000 3/10584 520.0 0.103 0.103 0.059 0.000 0.000 0.000 3/10584 530.0 0.102 0.102 0.058 0.000 0.000 0.000 3/10584 540.0 0.100 0.100 0.057 0.000 0.000 0.000 3/10584 550.0 0.098 0.098 0.056 0.000 0.000 0.000 3/10584 560.0 0.096 0.096 0.055 0.000 0.000 0.000 3/10584 570.0 0.095 0.095 0.054 0.000 0.000 0.000 3/10584 580.0 0.093 0.093 0.053 0.000 0.000 0.000 3/10584 590.0 0.092 0.092 0.052 0.000 0.000 0.000 3/10584 600.0 0.090 0.090 0.052 0.000 0.000 0.000 3/10584 610.0 0.089 0.089 0.051 0.000 0.000 0.000 3/10584 620.0 0.087 0.087 0.050 0.000 0.000 0.000 3/10584 630.0 0.086 0.086 0.049 0.000 0.000 0.000 3/10584 640.0 0.085 0.085 0.048 0.000 0.000 0.000 3/10584 650.0 0.083 0.083 0.048 0.000 0.000 0.000 3/10584 660.0 0.082 0.082 0.047 0.000 0.000 0.000 3/10584 670.0 0.081 0.081 0.046 0.000 0.000 0.000 3/10584 680.0 0.080 0.080 0.046 0.000 0.000 0.000 3/10584 690.0 0.079 0.079 0.045 0.000 0.000 0.000 3/10584 700.0 0.078 0.078 0.044 0.000 0.000 0.000 3/10584 710.0 0.077 0.077 0.044 0.000 0.000 0.000 3/10584 720.0 0.076 0.076 0.043 0.000 0.000 0.000 3/10584 730.0 0.075 0.075 0.043 0.000 0.000 0.000 3/10584 740.0 0.074 0.074 0.042 0.000 0.000 0.000 3/10584 750.0 0.073 0.073 0.041 0.000 0.000 0.000 3/10584 760.0 0.072 0.072 0.041 0.000 0.000 0.000 3/10584 770.0 0.071 0.071 0.040 0.000 0.000 0.000 3/10584 780.0 0.070 0.070 0.040 0.000 0.000 0.000 3/10584 790.0 0.069 0.069 0.039 0.000 0.000 0.000 3/10584 800.0 0.068 0.068 0.039 0.000 0.000 0.000 3/10584 810.0 0.067 0.067 0.038 0.000 0.000 0.000 3/10584 820.0 0.067 0.067 0.038 0.000 0.000 0.000 3/10584 830.0 0.066 0.066 0.038 0.000 0.000 0.000 3/10584 840.0 0.065 0.065 0.037 0.000 0.000 0.000 3/10584 850.0 0.064 0.064 0.037 0.000 0.000 0.000 3/10584 860.0 0.064 0.064 0.036 0.000 0.000 0.000 3/10584 870.0 0.063 0.063 0.036 0.000 0.000 0.000 3/10584 880.0 0.062 0.062 0.035 0.000 0.000 0.000 3/10584 890.0 0.061 0.061 0.035 0.000 0.000 0.000 3/10584 900.0 0.061 0.061 0.035 0.000 0.000 0.000 3/10584 910.0 0.060 0.060 0.034 0.000 0.000 0.000 3/10584 920.0 0.060 0.060 0.034 0.000 0.000 0.000 3/10584 930.0 0.059 0.059 0.034 0.000 0.000 0.000 3/10584 940.0 0.058 0.058 0.033 0.000 0.000 0.000 3/10584 950.0 0.058 0.058 0.033 0.000 0.000 0.000 3/10584 960.0 0.057 0.057 0.033 0.000 0.000 0.000 3/10584 970.0 0.057 0.057 0.032 0.000 0.000 0.000 3/10584 980.0 0.056 0.056 0.032 0.000 0.000 0.000 3/10584 990.0 0.055 0.055 0.032 0.000 0.000 0.000 3/10584 1000.0 0.055 0.055 0.031 0.000 0.000 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m1742.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:07:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|