----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:02:19]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.372759769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.474782560000000 Atomic positions (fractional): *1 O 0.00000000000000 0.23306305800422 0.01784503902827 15.999 2 O 0.00000000000000 0.76693694199578 0.01784503902827 15.999 *3 O 0.76144625426898 0.00000000000000 0.42148129004368 15.999 4 O 0.23855374573102 0.00000000000000 0.42148129004368 15.999 5 O 0.26144625426898 0.50000000000000 0.57851870995632 15.999 6 O 0.73855374573102 0.50000000000000 0.57851870995632 15.999 7 O 0.50000000000000 0.26693694199578 0.98215496097173 15.999 8 O 0.50000000000000 0.73306305800422 0.98215496097173 15.999 *9 Na 0.73965863469288 0.69422884929146 0.25569807948958 22.990 10 Na 0.23965863469288 0.80577115070854 0.74430192051042 22.990 *11 Na 0.00000000000000 0.50000000000000 0.80505988211610 22.990 12 Na 0.50000000000000 0.00000000000000 0.19494011788390 22.990 13 Na 0.26034136530712 0.69422884929146 0.25569807948958 22.990 14 Na 0.73965863469288 0.30577115070854 0.25569807948958 22.990 15 Na 0.76034136530712 0.80577115070854 0.74430192051042 22.990 16 Na 0.23965863469288 0.19422884929146 0.74430192051042 22.990 17 Na 0.76034136530712 0.19422884929146 0.74430192051042 22.990 18 Na 0.26034136530712 0.30577115070854 0.25569807948958 22.990 *19 In 0.00000000000000 0.00000000000000 0.22074289575422 114.818 20 In 0.50000000000000 0.50000000000000 0.77925710424578 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.372759769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.474782560000000 Atomic positions (fractional): *1 O 0.00000000000000 0.23306305800422 0.01784503902827 15.999 > 1 2 O 0.00000000000000 0.76693694199578 0.01784503902827 15.999 > 2 *3 O 0.76144625426898 0.00000000000000 0.42148129004368 15.999 > 3 4 O 0.23855374573102 0.00000000000000 0.42148129004368 15.999 > 4 5 O 0.26144625426898 0.50000000000000 0.57851870995632 15.999 > 5 6 O 0.73855374573102 0.50000000000000 0.57851870995632 15.999 > 6 7 O 0.50000000000000 0.26693694199578 0.98215496097173 15.999 > 7 8 O 0.50000000000000 0.73306305800422 0.98215496097173 15.999 > 8 *9 Na 0.73965863469288 0.69422884929146 0.25569807948958 22.990 > 9 10 Na 0.23965863469288 0.80577115070854 0.74430192051042 22.990 > 10 *11 Na 0.00000000000000 0.50000000000000 0.80505988211610 22.990 > 11 12 Na 0.50000000000000 0.00000000000000 0.19494011788390 22.990 > 12 13 Na 0.26034136530712 0.69422884929146 0.25569807948958 22.990 > 13 14 Na 0.73965863469288 0.30577115070854 0.25569807948958 22.990 > 14 15 Na 0.76034136530712 0.80577115070854 0.74430192051042 22.990 > 15 16 Na 0.23965863469288 0.19422884929146 0.74430192051042 22.990 > 16 17 Na 0.76034136530712 0.19422884929146 0.74430192051042 22.990 > 17 18 Na 0.26034136530712 0.30577115070854 0.25569807948958 22.990 > 18 *19 In 0.00000000000000 0.00000000000000 0.22074289575422 114.818 > 19 20 In 0.50000000000000 0.50000000000000 0.77925710424578 114.818 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.745519539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949565120000001 Atomic positions (fractional): *1 O 0.00000000000000 0.23306305800422 0.00892251951414 15.999 > 1 2 O 0.50000000000000 0.23306305800422 0.00892251951414 15.999 > 1 3 O 0.00000000000000 0.23306305800422 0.50892251951414 15.999 > 1 4 O 0.50000000000000 0.23306305800422 0.50892251951414 15.999 > 1 5 O 0.00000000000000 0.76693694199578 0.00892251951414 15.999 > 2 6 O 0.50000000000000 0.76693694199578 0.00892251951414 15.999 > 2 7 O 0.00000000000000 0.76693694199578 0.50892251951414 15.999 > 2 8 O 0.50000000000000 0.76693694199578 0.50892251951414 15.999 > 2 *9 O 0.38072312713449 0.00000000000000 0.21074064502184 15.999 > 3 10 O 0.88072312713449 0.00000000000000 0.21074064502184 15.999 > 3 11 O 0.38072312713449 0.00000000000000 0.71074064502184 15.999 > 3 12 O 0.88072312713449 0.00000000000000 0.71074064502184 15.999 > 3 13 O 0.11927687286551 0.00000000000000 0.21074064502184 15.999 > 4 14 O 0.61927687286551 0.00000000000000 0.21074064502184 15.999 > 4 15 O 0.11927687286551 0.00000000000000 0.71074064502184 15.999 > 4 16 O 0.61927687286551 0.00000000000000 0.71074064502184 15.999 > 4 17 O 0.13072312713449 0.50000000000000 0.28925935497816 15.999 > 5 18 O 0.63072312713449 0.50000000000000 0.28925935497816 15.999 > 5 19 O 0.13072312713449 0.50000000000000 0.78925935497816 15.999 > 5 20 O 0.63072312713449 0.50000000000000 0.78925935497816 15.999 > 5 21 O 0.36927687286551 0.50000000000000 0.28925935497816 15.999 > 6 22 O 0.86927687286551 0.50000000000000 0.28925935497816 15.999 > 6 23 O 0.36927687286551 0.50000000000000 0.78925935497816 15.999 > 6 24 O 0.86927687286551 0.50000000000000 0.78925935497816 15.999 > 6 25 O 0.25000000000000 0.26693694199578 0.49107748048586 15.999 > 7 26 O 0.75000000000000 0.26693694199578 0.49107748048586 15.999 > 7 27 O 0.25000000000000 0.26693694199578 0.99107748048586 15.999 > 7 28 O 0.75000000000000 0.26693694199578 0.99107748048586 15.999 > 7 29 O 0.25000000000000 0.73306305800422 0.49107748048586 15.999 > 8 30 O 0.75000000000000 0.73306305800422 0.49107748048586 15.999 > 8 31 O 0.25000000000000 0.73306305800422 0.99107748048586 15.999 > 8 32 O 0.75000000000000 0.73306305800422 0.99107748048586 15.999 > 8 *33 Na 0.36982931734644 0.69422884929146 0.12784903974479 22.990 > 9 34 Na 0.86982931734644 0.69422884929146 0.12784903974479 22.990 > 9 35 Na 0.36982931734644 0.69422884929146 0.62784903974479 22.990 > 9 36 Na 0.86982931734644 0.69422884929146 0.62784903974479 22.990 > 9 37 Na 0.11982931734644 0.80577115070854 0.37215096025521 22.990 > 10 38 Na 0.61982931734644 0.80577115070854 0.37215096025521 22.990 > 10 39 Na 0.11982931734644 0.80577115070854 0.87215096025521 22.990 > 10 40 Na 0.61982931734644 0.80577115070854 0.87215096025521 22.990 > 10 *41 Na 0.00000000000000 0.50000000000000 0.40252994105805 22.990 > 11 42 Na 0.50000000000000 0.50000000000000 0.40252994105805 22.990 > 11 43 Na 0.00000000000000 0.50000000000000 0.90252994105805 22.990 > 11 44 Na 0.50000000000000 0.50000000000000 0.90252994105805 22.990 > 11 45 Na 0.25000000000000 0.00000000000000 0.09747005894195 22.990 > 12 46 Na 0.75000000000000 0.00000000000000 0.09747005894195 22.990 > 12 47 Na 0.25000000000000 0.00000000000000 0.59747005894195 22.990 > 12 48 Na 0.75000000000000 0.00000000000000 0.59747005894195 22.990 > 12 49 Na 0.13017068265356 0.69422884929146 0.12784903974479 22.990 > 13 50 Na 0.63017068265356 0.69422884929146 0.12784903974479 22.990 > 13 51 Na 0.13017068265356 0.69422884929146 0.62784903974479 22.990 > 13 52 Na 0.63017068265356 0.69422884929146 0.62784903974479 22.990 > 13 53 Na 0.36982931734644 0.30577115070854 0.12784903974479 22.990 > 14 54 Na 0.86982931734644 0.30577115070854 0.12784903974479 22.990 > 14 55 Na 0.36982931734644 0.30577115070854 0.62784903974479 22.990 > 14 56 Na 0.86982931734644 0.30577115070854 0.62784903974479 22.990 > 14 57 Na 0.38017068265356 0.80577115070854 0.37215096025521 22.990 > 15 58 Na 0.88017068265356 0.80577115070854 0.37215096025521 22.990 > 15 59 Na 0.38017068265356 0.80577115070854 0.87215096025521 22.990 > 15 60 Na 0.88017068265356 0.80577115070854 0.87215096025521 22.990 > 15 61 Na 0.11982931734644 0.19422884929146 0.37215096025521 22.990 > 16 62 Na 0.61982931734644 0.19422884929146 0.37215096025521 22.990 > 16 63 Na 0.11982931734644 0.19422884929146 0.87215096025521 22.990 > 16 64 Na 0.61982931734644 0.19422884929146 0.87215096025521 22.990 > 16 65 Na 0.38017068265356 0.19422884929146 0.37215096025521 22.990 > 17 66 Na 0.88017068265356 0.19422884929146 0.37215096025521 22.990 > 17 67 Na 0.38017068265356 0.19422884929146 0.87215096025521 22.990 > 17 68 Na 0.88017068265356 0.19422884929146 0.87215096025521 22.990 > 17 69 Na 0.13017068265356 0.30577115070854 0.12784903974479 22.990 > 18 70 Na 0.63017068265356 0.30577115070854 0.12784903974479 22.990 > 18 71 Na 0.13017068265356 0.30577115070854 0.62784903974479 22.990 > 18 72 Na 0.63017068265356 0.30577115070854 0.62784903974479 22.990 > 18 *73 In 0.00000000000000 0.00000000000000 0.11037144787711 114.818 > 19 74 In 0.50000000000000 0.00000000000000 0.11037144787711 114.818 > 19 75 In 0.00000000000000 0.00000000000000 0.61037144787711 114.818 > 19 76 In 0.50000000000000 0.00000000000000 0.61037144787711 114.818 > 19 77 In 0.25000000000000 0.50000000000000 0.38962855212289 114.818 > 20 78 In 0.75000000000000 0.50000000000000 0.38962855212289 114.818 > 20 79 In 0.25000000000000 0.50000000000000 0.88962855212289 114.818 > 20 80 In 0.75000000000000 0.50000000000000 0.88962855212289 114.818 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2739443 0.0000000 0.0000000 0.0000000 3.3378029 0.0000000 0.0000000 0.0000000 3.1930378 -------------------------- Born effective charges -------------------------- 1 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 0.3975062 0.0000000 0.3450218 -1.6829907 2 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 -0.3975062 0.0000000 -0.3450218 -1.6829907 3 O -1.9571967 0.0000000 0.3151530 0.0000000 -1.5873321 0.0000000 0.2481718 -0.0000000 -1.7527201 4 O -1.9571967 0.0000000 -0.3151530 0.0000000 -1.5873321 0.0000000 -0.2481718 -0.0000000 -1.7527201 5 O -1.9571967 0.0000000 -0.3151530 0.0000000 -1.5873321 0.0000000 -0.2481718 -0.0000000 -1.7527201 6 O -1.9571967 0.0000000 0.3151530 0.0000000 -1.5873321 0.0000000 0.2481718 -0.0000000 -1.7527201 7 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 0.3975062 0.0000000 0.3450218 -1.6829907 8 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 -0.3975062 0.0000000 -0.3450218 -1.6829907 9 Na 0.9156314 0.1594865 -0.0163161 0.1618622 0.9676997 0.0032455 0.0910574 -0.0769112 0.9842628 10 Na 0.9156314 -0.1594865 0.0163161 -0.1618622 0.9676997 0.0032455 -0.0910574 -0.0769112 0.9842628 11 Na 1.0849176 0.0000000 0.0000000 0.0000000 1.1048634 0.0000000 0.0000000 -0.0000000 0.8243787 12 Na 1.0849176 0.0000000 0.0000000 0.0000000 1.1048634 0.0000000 0.0000000 -0.0000000 0.8243787 13 Na 0.9156314 -0.1594865 0.0163161 -0.1618622 0.9676997 0.0032455 -0.0910574 -0.0769112 0.9842628 14 Na 0.9156314 -0.1594865 -0.0163161 -0.1618622 0.9676997 -0.0032455 0.0910574 0.0769112 0.9842628 15 Na 0.9156314 0.1594865 -0.0163161 0.1618622 0.9676997 0.0032455 0.0910574 -0.0769112 0.9842628 16 Na 0.9156314 0.1594865 0.0163161 0.1618622 0.9676997 -0.0032455 -0.0910574 0.0769112 0.9842628 17 Na 0.9156314 -0.1594865 -0.0163161 -0.1618622 0.9676997 -0.0032455 0.0910574 0.0769112 0.9842628 18 Na 0.9156314 0.1594865 0.0163161 0.1618622 0.9676997 -0.0032455 -0.0910574 0.0769112 0.9842628 19 In 2.3175346 0.0000000 0.0000000 0.0000000 2.3211032 0.0000000 0.0000000 -0.0000000 2.1099916 20 In 2.3175346 0.0000000 0.0000000 0.0000000 2.3211032 0.0000000 0.0000000 -0.0000000 2.1099916 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1016 Number of blocks in projector: 1016 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (1016, 991), data: False |-- (156, 154), data: True |-- (156, 151), data: True |-- (156, 151), data: True |-- (156, 151), data: True |-- (180, 176), data: True |-- (212, 208), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.755 Solver_block: 200 / 320 - Time: 0.764 Solver_block: 300 / 320 - Time: 0.762 Solver_block: 320 / 320 - Time: 0.192 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.490 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1016 Number of blocks in projector: 1016 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (1016, 991), data: False |-- (156, 154), data: True |-- (156, 151), data: True |-- (156, 151), data: True |-- (156, 151), data: True |-- (180, 176), data: True |-- (212, 208), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:02:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:02:32]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.372759769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.474782560000000 Atomic positions (fractional): 1 O 0.00000000000000 0.23306305800422 0.01784503902827 15.999 2 O 0.00000000000000 0.76693694199578 0.01784503902827 15.999 3 O 0.76144625426898 0.00000000000000 0.42148129004368 15.999 4 O 0.23855374573102 0.00000000000000 0.42148129004368 15.999 5 O 0.26144625426898 0.50000000000000 0.57851870995632 15.999 6 O 0.73855374573102 0.50000000000000 0.57851870995632 15.999 7 O 0.50000000000000 0.26693694199578 0.98215496097173 15.999 8 O 0.50000000000000 0.73306305800422 0.98215496097173 15.999 9 Na 0.73965863469288 0.69422884929146 0.25569807948958 22.990 10 Na 0.23965863469288 0.80577115070854 0.74430192051042 22.990 11 Na 0.00000000000000 0.50000000000000 0.80505988211610 22.990 12 Na 0.50000000000000 0.00000000000000 0.19494011788390 22.990 13 Na 0.26034136530712 0.69422884929146 0.25569807948958 22.990 14 Na 0.73965863469288 0.30577115070854 0.25569807948958 22.990 15 Na 0.76034136530712 0.80577115070854 0.74430192051042 22.990 16 Na 0.23965863469288 0.19422884929146 0.74430192051042 22.990 17 Na 0.76034136530712 0.19422884929146 0.74430192051042 22.990 18 Na 0.26034136530712 0.30577115070854 0.25569807948958 22.990 19 In 0.00000000000000 0.00000000000000 0.22074289575422 114.818 20 In 0.50000000000000 0.50000000000000 0.77925710424578 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.745519539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949565120000001 Atomic positions (fractional): 1 O 0.00000000000000 0.23306305800422 0.00892251951414 15.999 > 1 2 O 0.50000000000000 0.23306305800422 0.00892251951414 15.999 > 1 3 O 0.00000000000000 0.23306305800422 0.50892251951414 15.999 > 1 4 O 0.50000000000000 0.23306305800422 0.50892251951414 15.999 > 1 5 O 0.00000000000000 0.76693694199578 0.00892251951414 15.999 > 5 6 O 0.50000000000000 0.76693694199578 0.00892251951414 15.999 > 5 7 O 0.00000000000000 0.76693694199578 0.50892251951414 15.999 > 5 8 O 0.50000000000000 0.76693694199578 0.50892251951414 15.999 > 5 9 O 0.38072312713449 0.00000000000000 0.21074064502184 15.999 > 9 10 O 0.88072312713449 0.00000000000000 0.21074064502184 15.999 > 9 11 O 0.38072312713449 0.00000000000000 0.71074064502184 15.999 > 9 12 O 0.88072312713449 0.00000000000000 0.71074064502184 15.999 > 9 13 O 0.11927687286551 0.00000000000000 0.21074064502184 15.999 > 13 14 O 0.61927687286551 0.00000000000000 0.21074064502184 15.999 > 13 15 O 0.11927687286551 0.00000000000000 0.71074064502184 15.999 > 13 16 O 0.61927687286551 0.00000000000000 0.71074064502184 15.999 > 13 17 O 0.13072312713449 0.50000000000000 0.28925935497816 15.999 > 17 18 O 0.63072312713449 0.50000000000000 0.28925935497816 15.999 > 17 19 O 0.13072312713449 0.50000000000000 0.78925935497816 15.999 > 17 20 O 0.63072312713449 0.50000000000000 0.78925935497816 15.999 > 17 21 O 0.36927687286551 0.50000000000000 0.28925935497816 15.999 > 21 22 O 0.86927687286551 0.50000000000000 0.28925935497816 15.999 > 21 23 O 0.36927687286551 0.50000000000000 0.78925935497816 15.999 > 21 24 O 0.86927687286551 0.50000000000000 0.78925935497816 15.999 > 21 25 O 0.25000000000000 0.26693694199578 0.49107748048586 15.999 > 25 26 O 0.75000000000000 0.26693694199578 0.49107748048586 15.999 > 25 27 O 0.25000000000000 0.26693694199578 0.99107748048586 15.999 > 25 28 O 0.75000000000000 0.26693694199578 0.99107748048586 15.999 > 25 29 O 0.25000000000000 0.73306305800422 0.49107748048586 15.999 > 29 30 O 0.75000000000000 0.73306305800422 0.49107748048586 15.999 > 29 31 O 0.25000000000000 0.73306305800422 0.99107748048586 15.999 > 29 32 O 0.75000000000000 0.73306305800422 0.99107748048586 15.999 > 29 33 Na 0.36982931734644 0.69422884929146 0.12784903974479 22.990 > 33 34 Na 0.86982931734644 0.69422884929146 0.12784903974479 22.990 > 33 35 Na 0.36982931734644 0.69422884929146 0.62784903974479 22.990 > 33 36 Na 0.86982931734644 0.69422884929146 0.62784903974479 22.990 > 33 37 Na 0.11982931734644 0.80577115070854 0.37215096025521 22.990 > 37 38 Na 0.61982931734644 0.80577115070854 0.37215096025521 22.990 > 37 39 Na 0.11982931734644 0.80577115070854 0.87215096025521 22.990 > 37 40 Na 0.61982931734644 0.80577115070854 0.87215096025521 22.990 > 37 41 Na 0.00000000000000 0.50000000000000 0.40252994105805 22.990 > 41 42 Na 0.50000000000000 0.50000000000000 0.40252994105805 22.990 > 41 43 Na 0.00000000000000 0.50000000000000 0.90252994105805 22.990 > 41 44 Na 0.50000000000000 0.50000000000000 0.90252994105805 22.990 > 41 45 Na 0.25000000000000 0.00000000000000 0.09747005894195 22.990 > 45 46 Na 0.75000000000000 0.00000000000000 0.09747005894195 22.990 > 45 47 Na 0.25000000000000 0.00000000000000 0.59747005894195 22.990 > 45 48 Na 0.75000000000000 0.00000000000000 0.59747005894195 22.990 > 45 49 Na 0.13017068265356 0.69422884929146 0.12784903974479 22.990 > 49 50 Na 0.63017068265356 0.69422884929146 0.12784903974479 22.990 > 49 51 Na 0.13017068265356 0.69422884929146 0.62784903974479 22.990 > 49 52 Na 0.63017068265356 0.69422884929146 0.62784903974479 22.990 > 49 53 Na 0.36982931734644 0.30577115070854 0.12784903974479 22.990 > 53 54 Na 0.86982931734644 0.30577115070854 0.12784903974479 22.990 > 53 55 Na 0.36982931734644 0.30577115070854 0.62784903974479 22.990 > 53 56 Na 0.86982931734644 0.30577115070854 0.62784903974479 22.990 > 53 57 Na 0.38017068265356 0.80577115070854 0.37215096025521 22.990 > 57 58 Na 0.88017068265356 0.80577115070854 0.37215096025521 22.990 > 57 59 Na 0.38017068265356 0.80577115070854 0.87215096025521 22.990 > 57 60 Na 0.88017068265356 0.80577115070854 0.87215096025521 22.990 > 57 61 Na 0.11982931734644 0.19422884929146 0.37215096025521 22.990 > 61 62 Na 0.61982931734644 0.19422884929146 0.37215096025521 22.990 > 61 63 Na 0.11982931734644 0.19422884929146 0.87215096025521 22.990 > 61 64 Na 0.61982931734644 0.19422884929146 0.87215096025521 22.990 > 61 65 Na 0.38017068265356 0.19422884929146 0.37215096025521 22.990 > 65 66 Na 0.88017068265356 0.19422884929146 0.37215096025521 22.990 > 65 67 Na 0.38017068265356 0.19422884929146 0.87215096025521 22.990 > 65 68 Na 0.88017068265356 0.19422884929146 0.87215096025521 22.990 > 65 69 Na 0.13017068265356 0.30577115070854 0.12784903974479 22.990 > 69 70 Na 0.63017068265356 0.30577115070854 0.12784903974479 22.990 > 69 71 Na 0.13017068265356 0.30577115070854 0.62784903974479 22.990 > 69 72 Na 0.63017068265356 0.30577115070854 0.62784903974479 22.990 > 69 73 In 0.00000000000000 0.00000000000000 0.11037144787711 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.11037144787711 114.818 > 73 75 In 0.00000000000000 0.00000000000000 0.61037144787711 114.818 > 73 76 In 0.50000000000000 0.00000000000000 0.61037144787711 114.818 > 73 77 In 0.25000000000000 0.50000000000000 0.38962855212289 114.818 > 77 78 In 0.75000000000000 0.50000000000000 0.38962855212289 114.818 > 77 79 In 0.25000000000000 0.50000000000000 0.88962855212289 114.818 > 77 80 In 0.75000000000000 0.50000000000000 0.88962855212289 114.818 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2739443 0.0000000 0.0000000 0.0000000 3.3378029 0.0000000 0.0000000 0.0000000 3.1930378 -------------------------- Born effective charges -------------------------- 1 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 0.3975062 0.0000000 0.3450218 -1.6829907 2 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 -0.3975062 0.0000000 -0.3450218 -1.6829907 3 O -1.9571967 0.0000000 0.3151530 0.0000000 -1.5873321 0.0000000 0.2481718 -0.0000000 -1.7527201 4 O -1.9571967 0.0000000 -0.3151530 0.0000000 -1.5873321 0.0000000 -0.2481718 -0.0000000 -1.7527201 5 O -1.9571967 0.0000000 -0.3151530 0.0000000 -1.5873321 0.0000000 -0.2481718 -0.0000000 -1.7527201 6 O -1.9571967 0.0000000 0.3151530 0.0000000 -1.5873321 0.0000000 0.2481718 -0.0000000 -1.7527201 7 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 0.3975062 0.0000000 0.3450218 -1.6829907 8 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 -0.3975062 0.0000000 -0.3450218 -1.6829907 9 Na 0.9156314 0.1594865 -0.0163161 0.1618622 0.9676997 0.0032455 0.0910574 -0.0769112 0.9842628 10 Na 0.9156314 -0.1594865 0.0163161 -0.1618622 0.9676997 0.0032455 -0.0910574 -0.0769112 0.9842628 11 Na 1.0849176 0.0000000 0.0000000 0.0000000 1.1048634 0.0000000 0.0000000 -0.0000000 0.8243787 12 Na 1.0849176 0.0000000 0.0000000 0.0000000 1.1048634 0.0000000 0.0000000 -0.0000000 0.8243787 13 Na 0.9156314 -0.1594865 0.0163161 -0.1618622 0.9676997 0.0032455 -0.0910574 -0.0769112 0.9842628 14 Na 0.9156314 -0.1594865 -0.0163161 -0.1618622 0.9676997 -0.0032455 0.0910574 0.0769112 0.9842628 15 Na 0.9156314 0.1594865 -0.0163161 0.1618622 0.9676997 0.0032455 0.0910574 -0.0769112 0.9842628 16 Na 0.9156314 0.1594865 0.0163161 0.1618622 0.9676997 -0.0032455 -0.0910574 0.0769112 0.9842628 17 Na 0.9156314 -0.1594865 -0.0163161 -0.1618622 0.9676997 -0.0032455 0.0910574 0.0769112 0.9842628 18 Na 0.9156314 0.1594865 0.0163161 0.1618622 0.9676997 -0.0032455 -0.0910574 0.0769112 0.9842628 19 In 2.3175346 0.0000000 0.0000000 0.0000000 2.3211032 0.0000000 0.0000000 -0.0000000 2.1099916 20 In 2.3175346 0.0000000 0.0000000 0.0000000 2.3211032 0.0000000 0.0000000 -0.0000000 2.1099916 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000011 (zzz) -0.00000011 (zzz) -0.00000011 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:02:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.372759769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.474782560000000 Atomic positions (fractional): 1 O 0.00000000000000 0.23306305800422 0.01784503902827 15.999 2 O 0.00000000000000 0.76693694199578 0.01784503902827 15.999 3 O 0.76144625426898 0.00000000000000 0.42148129004368 15.999 4 O 0.23855374573102 0.00000000000000 0.42148129004368 15.999 5 O 0.26144625426898 0.50000000000000 0.57851870995632 15.999 6 O 0.73855374573102 0.50000000000000 0.57851870995632 15.999 7 O 0.50000000000000 0.26693694199578 0.98215496097173 15.999 8 O 0.50000000000000 0.73306305800422 0.98215496097173 15.999 9 Na 0.73965863469288 0.69422884929146 0.25569807948958 22.990 10 Na 0.23965863469288 0.80577115070854 0.74430192051042 22.990 11 Na 0.00000000000000 0.50000000000000 0.80505988211610 22.990 12 Na 0.50000000000000 0.00000000000000 0.19494011788390 22.990 13 Na 0.26034136530712 0.69422884929146 0.25569807948958 22.990 14 Na 0.73965863469288 0.30577115070854 0.25569807948958 22.990 15 Na 0.76034136530712 0.80577115070854 0.74430192051042 22.990 16 Na 0.23965863469288 0.19422884929146 0.74430192051042 22.990 17 Na 0.76034136530712 0.19422884929146 0.74430192051042 22.990 18 Na 0.26034136530712 0.30577115070854 0.25569807948958 22.990 19 In 0.00000000000000 0.00000000000000 0.22074289575422 114.818 20 In 0.50000000000000 0.50000000000000 0.77925710424578 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.745519539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.611956330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949565120000001 Atomic positions (fractional): 1 O 0.00000000000000 0.23306305800422 0.00892251951414 15.999 > 1 2 O 0.50000000000000 0.23306305800422 0.00892251951414 15.999 > 1 3 O 0.00000000000000 0.23306305800422 0.50892251951414 15.999 > 1 4 O 0.50000000000000 0.23306305800422 0.50892251951414 15.999 > 1 5 O 0.00000000000000 0.76693694199578 0.00892251951414 15.999 > 5 6 O 0.50000000000000 0.76693694199578 0.00892251951414 15.999 > 5 7 O 0.00000000000000 0.76693694199578 0.50892251951414 15.999 > 5 8 O 0.50000000000000 0.76693694199578 0.50892251951414 15.999 > 5 9 O 0.38072312713449 0.00000000000000 0.21074064502184 15.999 > 9 10 O 0.88072312713449 0.00000000000000 0.21074064502184 15.999 > 9 11 O 0.38072312713449 0.00000000000000 0.71074064502184 15.999 > 9 12 O 0.88072312713449 0.00000000000000 0.71074064502184 15.999 > 9 13 O 0.11927687286551 0.00000000000000 0.21074064502184 15.999 > 13 14 O 0.61927687286551 0.00000000000000 0.21074064502184 15.999 > 13 15 O 0.11927687286551 0.00000000000000 0.71074064502184 15.999 > 13 16 O 0.61927687286551 0.00000000000000 0.71074064502184 15.999 > 13 17 O 0.13072312713449 0.50000000000000 0.28925935497816 15.999 > 17 18 O 0.63072312713449 0.50000000000000 0.28925935497816 15.999 > 17 19 O 0.13072312713449 0.50000000000000 0.78925935497816 15.999 > 17 20 O 0.63072312713449 0.50000000000000 0.78925935497816 15.999 > 17 21 O 0.36927687286551 0.50000000000000 0.28925935497816 15.999 > 21 22 O 0.86927687286551 0.50000000000000 0.28925935497816 15.999 > 21 23 O 0.36927687286551 0.50000000000000 0.78925935497816 15.999 > 21 24 O 0.86927687286551 0.50000000000000 0.78925935497816 15.999 > 21 25 O 0.25000000000000 0.26693694199578 0.49107748048586 15.999 > 25 26 O 0.75000000000000 0.26693694199578 0.49107748048586 15.999 > 25 27 O 0.25000000000000 0.26693694199578 0.99107748048586 15.999 > 25 28 O 0.75000000000000 0.26693694199578 0.99107748048586 15.999 > 25 29 O 0.25000000000000 0.73306305800422 0.49107748048586 15.999 > 29 30 O 0.75000000000000 0.73306305800422 0.49107748048586 15.999 > 29 31 O 0.25000000000000 0.73306305800422 0.99107748048586 15.999 > 29 32 O 0.75000000000000 0.73306305800422 0.99107748048586 15.999 > 29 33 Na 0.36982931734644 0.69422884929146 0.12784903974479 22.990 > 33 34 Na 0.86982931734644 0.69422884929146 0.12784903974479 22.990 > 33 35 Na 0.36982931734644 0.69422884929146 0.62784903974479 22.990 > 33 36 Na 0.86982931734644 0.69422884929146 0.62784903974479 22.990 > 33 37 Na 0.11982931734644 0.80577115070854 0.37215096025521 22.990 > 37 38 Na 0.61982931734644 0.80577115070854 0.37215096025521 22.990 > 37 39 Na 0.11982931734644 0.80577115070854 0.87215096025521 22.990 > 37 40 Na 0.61982931734644 0.80577115070854 0.87215096025521 22.990 > 37 41 Na 0.00000000000000 0.50000000000000 0.40252994105805 22.990 > 41 42 Na 0.50000000000000 0.50000000000000 0.40252994105805 22.990 > 41 43 Na 0.00000000000000 0.50000000000000 0.90252994105805 22.990 > 41 44 Na 0.50000000000000 0.50000000000000 0.90252994105805 22.990 > 41 45 Na 0.25000000000000 0.00000000000000 0.09747005894195 22.990 > 45 46 Na 0.75000000000000 0.00000000000000 0.09747005894195 22.990 > 45 47 Na 0.25000000000000 0.00000000000000 0.59747005894195 22.990 > 45 48 Na 0.75000000000000 0.00000000000000 0.59747005894195 22.990 > 45 49 Na 0.13017068265356 0.69422884929146 0.12784903974479 22.990 > 49 50 Na 0.63017068265356 0.69422884929146 0.12784903974479 22.990 > 49 51 Na 0.13017068265356 0.69422884929146 0.62784903974479 22.990 > 49 52 Na 0.63017068265356 0.69422884929146 0.62784903974479 22.990 > 49 53 Na 0.36982931734644 0.30577115070854 0.12784903974479 22.990 > 53 54 Na 0.86982931734644 0.30577115070854 0.12784903974479 22.990 > 53 55 Na 0.36982931734644 0.30577115070854 0.62784903974479 22.990 > 53 56 Na 0.86982931734644 0.30577115070854 0.62784903974479 22.990 > 53 57 Na 0.38017068265356 0.80577115070854 0.37215096025521 22.990 > 57 58 Na 0.88017068265356 0.80577115070854 0.37215096025521 22.990 > 57 59 Na 0.38017068265356 0.80577115070854 0.87215096025521 22.990 > 57 60 Na 0.88017068265356 0.80577115070854 0.87215096025521 22.990 > 57 61 Na 0.11982931734644 0.19422884929146 0.37215096025521 22.990 > 61 62 Na 0.61982931734644 0.19422884929146 0.37215096025521 22.990 > 61 63 Na 0.11982931734644 0.19422884929146 0.87215096025521 22.990 > 61 64 Na 0.61982931734644 0.19422884929146 0.87215096025521 22.990 > 61 65 Na 0.38017068265356 0.19422884929146 0.37215096025521 22.990 > 65 66 Na 0.88017068265356 0.19422884929146 0.37215096025521 22.990 > 65 67 Na 0.38017068265356 0.19422884929146 0.87215096025521 22.990 > 65 68 Na 0.88017068265356 0.19422884929146 0.87215096025521 22.990 > 65 69 Na 0.13017068265356 0.30577115070854 0.12784903974479 22.990 > 69 70 Na 0.63017068265356 0.30577115070854 0.12784903974479 22.990 > 69 71 Na 0.13017068265356 0.30577115070854 0.62784903974479 22.990 > 69 72 Na 0.63017068265356 0.30577115070854 0.62784903974479 22.990 > 69 73 In 0.00000000000000 0.00000000000000 0.11037144787711 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.11037144787711 114.818 > 73 75 In 0.00000000000000 0.00000000000000 0.61037144787711 114.818 > 73 76 In 0.50000000000000 0.00000000000000 0.61037144787711 114.818 > 73 77 In 0.25000000000000 0.50000000000000 0.38962855212289 114.818 > 77 78 In 0.75000000000000 0.50000000000000 0.38962855212289 114.818 > 77 79 In 0.25000000000000 0.50000000000000 0.88962855212289 114.818 > 77 80 In 0.75000000000000 0.50000000000000 0.88962855212289 114.818 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2739443 0.0000000 0.0000000 0.0000000 3.3378029 0.0000000 0.0000000 0.0000000 3.1930378 -------------------------- Born effective charges -------------------------- 1 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 0.3975062 0.0000000 0.3450218 -1.6829907 2 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 -0.3975062 0.0000000 -0.3450218 -1.6829907 3 O -1.9571967 0.0000000 0.3151530 0.0000000 -1.5873321 0.0000000 0.2481718 -0.0000000 -1.7527201 4 O -1.9571967 0.0000000 -0.3151530 0.0000000 -1.5873321 0.0000000 -0.2481718 -0.0000000 -1.7527201 5 O -1.9571967 0.0000000 -0.3151530 0.0000000 -1.5873321 0.0000000 -0.2481718 -0.0000000 -1.7527201 6 O -1.9571967 0.0000000 0.3151530 0.0000000 -1.5873321 0.0000000 0.2481718 -0.0000000 -1.7527201 7 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 0.3975062 0.0000000 0.3450218 -1.6829907 8 O -1.5752922 0.0000000 0.0000000 0.0000000 -2.0610505 -0.3975062 0.0000000 -0.3450218 -1.6829907 9 Na 0.9156314 0.1594865 -0.0163161 0.1618622 0.9676997 0.0032455 0.0910574 -0.0769112 0.9842628 10 Na 0.9156314 -0.1594865 0.0163161 -0.1618622 0.9676997 0.0032455 -0.0910574 -0.0769112 0.9842628 11 Na 1.0849176 0.0000000 0.0000000 0.0000000 1.1048634 0.0000000 0.0000000 -0.0000000 0.8243787 12 Na 1.0849176 0.0000000 0.0000000 0.0000000 1.1048634 0.0000000 0.0000000 -0.0000000 0.8243787 13 Na 0.9156314 -0.1594865 0.0163161 -0.1618622 0.9676997 0.0032455 -0.0910574 -0.0769112 0.9842628 14 Na 0.9156314 -0.1594865 -0.0163161 -0.1618622 0.9676997 -0.0032455 0.0910574 0.0769112 0.9842628 15 Na 0.9156314 0.1594865 -0.0163161 0.1618622 0.9676997 0.0032455 0.0910574 -0.0769112 0.9842628 16 Na 0.9156314 0.1594865 0.0163161 0.1618622 0.9676997 -0.0032455 -0.0910574 0.0769112 0.9842628 17 Na 0.9156314 -0.1594865 -0.0163161 -0.1618622 0.9676997 -0.0032455 0.0910574 0.0769112 0.9842628 18 Na 0.9156314 0.1594865 0.0163161 0.1618622 0.9676997 -0.0032455 -0.0910574 0.0769112 0.9842628 19 In 2.3175346 0.0000000 0.0000000 0.0000000 2.3211032 0.0000000 0.0000000 -0.0000000 2.1099916 20 In 2.3175346 0.0000000 0.0000000 0.0000000 2.3211032 0.0000000 0.0000000 -0.0000000 2.1099916 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (zzz) -0.00000011 (zzz) -0.00000011 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 9 ] 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: 0.62, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.985 ( 0.000 0.000 0.000) 0.000 7.149 ( 0.000 0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.821 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 8.885 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 8.950 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.712 ( 0.000 0.000 0.000) 0.000 9.712 ( 0.000 0.000 0.000) 0.000 10.080 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.475 ( 0.000 0.000 0.000) 0.000 11.032 ( 0.000 0.000 0.000) 0.000 14.213 ( 0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 14.541 ( 0.000 0.000 0.000) 0.000 14.774 ( 0.000 0.000 0.000) 0.000 14.919 ( 0.000 0.000 0.000) 0.000 15.322 ( 0.000 0.000 0.000) 0.000 16.174 ( 0.000 0.000 0.000) 0.000 16.434 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 22.430 0.000 0.000) 22.430 0.463 ( 25.208 0.000 0.000) 25.208 0.998 ( 50.424 0.000 0.000) 50.424 2.449 ( -11.545 0.000 0.000) 11.545 2.881 ( -11.161 0.000 0.000) 11.161 3.163 ( 10.271 0.000 0.000) 10.271 3.250 ( 6.837 0.000 0.000) 6.837 3.292 ( -0.327 0.000 0.000) 0.327 3.759 ( -2.722 0.000 0.000) 2.722 3.867 ( 1.920 0.000 0.000) 1.920 3.884 ( -0.839 0.000 0.000) 0.839 4.161 ( -5.117 0.000 0.000) 5.117 4.313 ( 0.028 0.000 0.000) 0.028 4.360 ( 2.451 0.000 0.000) 2.451 4.460 ( -5.336 0.000 0.000) 5.336 4.558 ( 7.613 0.000 0.000) 7.613 4.706 ( 3.961 0.000 0.000) 3.961 4.836 ( 8.679 0.000 0.000) 8.679 5.041 ( 2.854 0.000 0.000) 2.854 5.209 ( -4.396 0.000 0.000) 4.396 5.449 ( 3.611 0.000 0.000) 3.611 5.614 ( -1.926 0.000 0.000) 1.926 5.753 ( -14.770 0.000 0.000) 14.770 5.797 ( 12.237 0.000 0.000) 12.237 6.320 ( -3.739 0.000 0.000) 3.739 6.375 ( 12.797 0.000 0.000) 12.797 6.411 ( -0.330 0.000 0.000) 0.330 6.610 ( 4.026 0.000 0.000) 4.026 6.726 ( -0.547 0.000 0.000) 0.547 6.753 ( 1.451 0.000 0.000) 1.451 6.991 ( 0.797 0.000 0.000) 0.797 7.112 ( -3.595 0.000 0.000) 3.595 7.184 ( -0.401 0.000 0.000) 0.401 7.685 ( -8.456 0.000 0.000) 8.456 7.718 ( -8.213 0.000 0.000) 8.213 7.734 ( 7.770 0.000 0.000) 7.770 7.939 ( -1.058 0.000 0.000) 1.058 7.978 ( 4.708 0.000 0.000) 4.708 8.602 ( -8.853 0.000 0.000) 8.853 8.754 ( -8.825 0.000 0.000) 8.825 8.782 ( -3.967 0.000 0.000) 3.967 8.905 ( 4.710 0.000 0.000) 4.710 9.033 ( 4.167 0.000 0.000) 4.167 9.162 ( -0.050 0.000 0.000) 0.050 9.266 ( -9.595 0.000 0.000) 9.595 9.534 ( -2.065 0.000 0.000) 2.065 9.787 ( 6.499 0.000 0.000) 6.499 10.088 ( 0.655 0.000 0.000) 0.655 10.464 ( 2.247 0.000 0.000) 2.247 10.485 ( 1.006 0.000 0.000) 1.006 11.065 ( 3.036 0.000 0.000) 3.036 11.268 ( -0.259 0.000 0.000) 0.259 14.218 ( 0.597 0.000 0.000) 0.597 14.467 ( 0.373 0.000 0.000) 0.373 14.537 ( -0.428 0.000 0.000) 0.428 14.763 ( -11.620 0.000 0.000) 11.620 15.504 ( 14.115 0.000 0.000) 14.115 16.182 ( 0.672 0.000 0.000) 0.672 16.403 ( -0.273 0.000 0.000) 0.273 16.428 ( -0.513 0.000 0.000) 0.513 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 22.953 0.000 0.000) 22.953 0.983 ( 28.289 0.000 0.000) 28.289 1.930 ( 45.031 0.000 0.000) 45.031 2.151 ( -18.495 0.000 0.000) 18.495 2.567 ( -20.742 0.000 0.000) 20.742 3.295 ( 0.821 0.000 0.000) 0.821 3.351 ( 6.444 0.000 0.000) 6.444 3.355 ( 1.476 0.000 0.000) 1.476 3.714 ( -0.816 0.000 0.000) 0.816 3.853 ( -2.353 0.000 0.000) 2.353 3.949 ( 6.908 0.000 0.000) 6.908 4.104 ( -0.559 0.000 0.000) 0.559 4.306 ( -1.047 0.000 0.000) 1.047 4.343 ( -6.379 0.000 0.000) 6.379 4.419 ( 4.118 0.000 0.000) 4.118 4.711 ( 7.544 0.000 0.000) 7.544 4.780 ( 2.804 0.000 0.000) 2.804 5.026 ( 9.421 0.000 0.000) 9.421 5.063 ( -10.654 0.000 0.000) 10.654 5.109 ( 3.689 0.000 0.000) 3.689 5.493 ( -9.965 0.000 0.000) 9.965 5.556 ( -4.156 0.000 0.000) 4.156 5.564 ( 8.722 0.000 0.000) 8.722 6.090 ( 16.248 0.000 0.000) 16.248 6.218 ( -6.949 0.000 0.000) 6.949 6.400 ( -0.138 0.000 0.000) 0.138 6.662 ( 16.188 0.000 0.000) 16.188 6.700 ( 4.725 0.000 0.000) 4.725 6.725 ( 1.033 0.000 0.000) 1.033 6.794 ( 2.725 0.000 0.000) 2.725 7.027 ( 3.371 0.000 0.000) 3.371 7.031 ( -3.941 0.000 0.000) 3.941 7.162 ( -2.227 0.000 0.000) 2.227 7.460 ( -13.932 0.000 0.000) 13.932 7.525 ( -10.985 0.000 0.000) 10.985 7.836 ( -11.413 0.000 0.000) 11.413 7.927 ( 11.582 0.000 0.000) 11.582 8.095 ( 7.071 0.000 0.000) 7.071 8.447 ( -4.990 0.000 0.000) 4.990 8.578 ( -9.052 0.000 0.000) 9.052 8.678 ( -5.974 0.000 0.000) 5.974 9.004 ( 4.870 0.000 0.000) 4.870 9.036 ( -13.244 0.000 0.000) 13.244 9.091 ( 1.877 0.000 0.000) 1.877 9.187 ( 2.661 0.000 0.000) 2.661 9.466 ( -4.710 0.000 0.000) 4.710 9.920 ( 6.474 0.000 0.000) 6.474 10.098 ( 0.104 0.000 0.000) 0.104 10.511 ( 1.512 0.000 0.000) 1.512 10.512 ( 2.262 0.000 0.000) 2.262 11.133 ( 3.649 0.000 0.000) 3.649 11.259 ( -0.752 0.000 0.000) 0.752 14.240 ( 1.737 0.000 0.000) 1.737 14.477 ( 0.675 0.000 0.000) 0.675 14.525 ( -0.738 0.000 0.000) 0.738 14.549 ( -9.848 0.000 0.000) 9.848 15.782 ( 13.710 0.000 0.000) 13.710 16.191 ( -0.134 0.000 0.000) 0.134 16.392 ( -0.753 0.000 0.000) 0.753 16.414 ( -0.930 0.000 0.000) 0.930 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 23.038 0.000 0.000) 23.038 1.544 ( 29.172 0.000 0.000) 29.172 1.756 ( -21.877 0.000 0.000) 21.877 2.093 ( -26.775 0.000 0.000) 26.775 2.718 ( 34.404 0.000 0.000) 34.404 3.222 ( -16.467 0.000 0.000) 16.467 3.328 ( 2.549 0.000 0.000) 2.549 3.380 ( -2.035 0.000 0.000) 2.035 3.740 ( 2.737 0.000 0.000) 2.737 3.799 ( -3.114 0.000 0.000) 3.114 4.116 ( 8.978 0.000 0.000) 8.978 4.134 ( 3.391 0.000 0.000) 3.391 4.224 ( -5.625 0.000 0.000) 5.625 4.254 ( -4.814 0.000 0.000) 4.814 4.532 ( 7.899 0.000 0.000) 7.899 4.722 ( -10.097 0.000 0.000) 10.097 4.836 ( 5.091 0.000 0.000) 5.091 4.905 ( -3.077 0.000 0.000) 3.077 5.153 ( 3.316 0.000 0.000) 3.316 5.165 ( 1.640 0.000 0.000) 1.640 5.401 ( 0.079 0.000 0.000) 0.079 5.462 ( -5.007 0.000 0.000) 5.007 5.788 ( 13.597 0.000 0.000) 13.597 6.041 ( -11.467 0.000 0.000) 11.467 6.337 ( 7.447 0.000 0.000) 7.447 6.398 ( -0.537 0.000 0.000) 0.537 6.780 ( 3.472 0.000 0.000) 3.472 6.804 ( 7.564 0.000 0.000) 7.564 6.828 ( -0.647 0.000 0.000) 0.647 6.919 ( 2.607 0.000 0.000) 2.607 7.014 ( 4.133 0.000 0.000) 4.133 7.133 ( 7.259 0.000 0.000) 7.259 7.164 ( 9.753 0.000 0.000) 9.753 7.190 ( -12.299 0.000 0.000) 12.299 7.313 ( -10.444 0.000 0.000) 10.444 7.510 ( -20.133 0.000 0.000) 20.133 8.161 ( 11.988 0.000 0.000) 11.988 8.243 ( 8.151 0.000 0.000) 8.151 8.360 ( -7.318 0.000 0.000) 7.318 8.407 ( -8.646 0.000 0.000) 8.646 8.628 ( 3.324 0.000 0.000) 3.324 8.787 ( -11.561 0.000 0.000) 11.561 9.078 ( 2.682 0.000 0.000) 2.682 9.107 ( -0.276 0.000 0.000) 0.276 9.261 ( 4.757 0.000 0.000) 4.757 9.363 ( -5.590 0.000 0.000) 5.590 10.025 ( 4.249 0.000 0.000) 4.249 10.083 ( -1.776 0.000 0.000) 1.776 10.537 ( 0.964 0.000 0.000) 0.964 10.541 ( 0.638 0.000 0.000) 0.638 11.196 ( 2.703 0.000 0.000) 2.703 11.237 ( -1.576 0.000 0.000) 1.576 14.291 ( 3.724 0.000 0.000) 3.724 14.390 ( -6.578 0.000 0.000) 6.578 14.492 ( 0.853 0.000 0.000) 0.853 14.509 ( -0.879 0.000 0.000) 0.879 16.014 ( 9.864 0.000 0.000) 9.864 16.153 ( -4.360 0.000 0.000) 4.360 16.383 ( 0.045 0.000 0.000) 0.045 16.395 ( -0.985 0.000 0.000) 0.985 ======================= Grid point 7 (5/80) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 23.256 0.000) 23.256 0.630 ( 0.000 33.438 0.000) 33.438 0.952 ( 0.000 49.610 0.000) 49.610 2.672 ( 0.000 10.051 0.000) 10.051 2.732 ( 0.000 -22.150 0.000) 22.150 2.933 ( 0.000 -6.431 0.000) 6.431 3.283 ( 0.000 0.699 0.000) 0.699 3.705 ( 0.000 -15.711 0.000) 15.711 3.825 ( 0.000 0.117 0.000) 0.117 3.873 ( 0.000 2.200 0.000) 2.200 3.875 ( 0.000 8.662 0.000) 8.662 4.135 ( 0.000 -7.135 0.000) 7.135 4.287 ( 0.000 2.726 0.000) 2.726 4.453 ( 0.000 -7.111 0.000) 7.111 4.464 ( 0.000 0.359 0.000) 0.359 4.487 ( 0.000 -7.593 0.000) 7.593 4.487 ( 0.000 8.161 0.000) 8.161 4.897 ( 0.000 7.116 0.000) 7.116 5.124 ( 0.000 9.789 0.000) 9.789 5.205 ( 0.000 -5.782 0.000) 5.782 5.407 ( 0.000 -0.218 0.000) 0.218 5.603 ( 0.000 -4.374 0.000) 4.374 5.632 ( 0.000 -0.739 0.000) 0.739 5.998 ( 0.000 -16.282 0.000) 16.282 6.110 ( 0.000 14.425 0.000) 14.425 6.158 ( 0.000 -15.334 0.000) 15.334 6.402 ( 0.000 -0.996 0.000) 0.996 6.594 ( 0.000 2.921 0.000) 2.921 6.850 ( 0.000 7.747 0.000) 7.747 6.947 ( 0.000 15.863 0.000) 15.863 7.095 ( 0.000 0.740 0.000) 0.740 7.192 ( 0.000 3.634 0.000) 3.634 7.255 ( 0.000 7.843 0.000) 7.843 7.520 ( 0.000 -9.971 0.000) 9.971 7.837 ( 0.000 2.970 0.000) 2.970 7.922 ( 0.000 -1.804 0.000) 1.804 8.073 ( 0.000 11.578 0.000) 11.578 8.124 ( 0.000 -2.610 0.000) 2.610 8.373 ( 0.000 -8.626 0.000) 8.626 8.802 ( 0.000 -1.872 0.000) 1.872 8.856 ( 0.000 0.350 0.000) 0.350 8.900 ( 0.000 -2.985 0.000) 2.985 8.956 ( 0.000 -0.824 0.000) 0.824 9.300 ( 0.000 -7.214 0.000) 7.214 9.549 ( 0.000 -0.020 0.000) 0.020 9.675 ( 0.000 -3.322 0.000) 3.322 9.737 ( 0.000 2.497 0.000) 2.497 10.045 ( 0.000 -2.972 0.000) 2.972 10.495 ( 0.000 5.314 0.000) 5.314 10.520 ( 0.000 4.002 0.000) 4.002 10.688 ( 0.000 -0.035 0.000) 0.035 11.012 ( 0.000 -2.151 0.000) 2.151 14.219 ( 0.000 0.670 0.000) 0.670 14.504 ( 0.000 -3.600 0.000) 3.600 14.781 ( 0.000 0.696 0.000) 0.696 14.912 ( 0.000 -0.810 0.000) 0.810 15.372 ( 0.000 4.959 0.000) 4.959 16.049 ( 0.000 -5.915 0.000) 5.915 16.241 ( 0.000 3.914 0.000) 3.914 16.429 ( 0.000 -0.440 0.000) 0.440 ======================= Grid point 8 (6/80) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 17.648 19.930 0.000) 26.620 0.772 ( 14.201 26.226 0.000) 29.824 1.310 ( 34.974 31.648 0.000) 47.167 2.540 ( -12.446 7.831 0.000) 14.704 2.849 ( -8.971 -3.998 0.000) 9.821 2.876 ( 13.297 -19.185 0.000) 23.343 3.326 ( 3.036 -0.547 0.000) 3.084 3.565 ( -13.105 10.704 0.000) 16.921 3.749 ( 1.141 -10.824 0.000) 10.884 3.825 ( -2.410 4.408 0.000) 5.024 3.925 ( 3.092 7.079 0.000) 7.725 4.020 ( -6.090 -8.419 0.000) 10.391 4.317 ( -5.802 -0.018 0.000) 5.802 4.378 ( -5.292 -8.052 0.000) 9.635 4.420 ( 6.320 3.534 0.000) 7.241 4.598 ( 8.268 -4.928 0.000) 9.625 4.606 ( 6.641 4.538 0.000) 8.043 4.955 ( 5.892 5.820 0.000) 8.282 5.153 ( 2.596 9.811 0.000) 10.148 5.175 ( -3.388 -4.509 0.000) 5.640 5.410 ( 0.275 -1.709 0.000) 1.731 5.573 ( -2.135 -4.004 0.000) 4.538 5.752 ( 10.113 -3.675 0.000) 10.760 5.820 ( -12.135 1.552 0.000) 12.234 6.151 ( 0.322 -12.797 0.000) 12.801 6.257 ( 9.952 -4.506 0.000) 10.925 6.406 ( 0.563 0.312 0.000) 0.644 6.638 ( 4.325 3.171 0.000) 5.363 6.862 ( 1.295 7.051 0.000) 7.169 6.920 ( -2.854 14.615 0.000) 14.891 7.059 ( -1.477 3.799 0.000) 4.076 7.161 ( -2.537 3.603 0.000) 4.407 7.248 ( -0.793 7.928 0.000) 7.967 7.602 ( 7.262 -9.138 0.000) 11.673 7.750 ( -7.803 2.702 0.000) 8.258 7.786 ( -17.165 2.320 0.000) 17.321 7.951 ( -2.868 2.314 0.000) 3.685 8.122 ( 4.663 11.212 0.000) 12.143 8.390 ( -2.398 -13.686 0.000) 13.895 8.721 ( -6.769 -1.586 0.000) 6.953 8.889 ( -5.702 2.564 0.000) 6.252 8.909 ( 4.676 0.396 0.000) 4.693 8.964 ( 3.641 -3.996 0.000) 5.406 9.211 ( -8.580 -5.948 0.000) 10.440 9.379 ( -10.905 12.313 0.000) 16.448 9.526 ( -2.461 -0.703 0.000) 2.560 9.797 ( 5.293 1.120 0.000) 5.411 10.051 ( 0.518 -3.155 0.000) 3.198 10.507 ( 2.121 4.435 0.000) 4.916 10.531 ( 1.002 4.066 0.000) 4.188 11.032 ( 13.316 -14.940 0.000) 20.013 11.043 ( 2.892 -2.301 0.000) 3.695 14.191 ( -1.495 -0.489 0.000) 1.573 14.486 ( -2.023 -4.578 0.000) 5.005 14.628 ( -6.215 8.728 0.000) 10.714 14.785 ( -9.233 1.663 0.000) 9.382 15.537 ( 13.325 3.466 0.000) 13.769 16.161 ( 3.252 -4.486 0.000) 5.541 16.302 ( 4.707 -3.390 0.000) 5.800 16.424 ( -0.540 -0.470 0.000) 0.716 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 18.274 17.197 0.000) 25.093 1.147 ( 23.371 16.133 0.000) 28.398 2.077 ( 40.085 15.738 0.000) 43.063 2.231 ( -18.578 6.942 0.000) 19.833 2.579 ( -18.598 0.956 0.000) 18.623 3.160 ( 12.790 -13.621 0.000) 18.684 3.351 ( -0.421 -2.400 0.000) 2.437 3.406 ( -3.677 8.100 0.000) 8.896 3.781 ( 1.362 -7.245 0.000) 7.372 3.787 ( -1.427 4.200 0.000) 4.435 3.957 ( -0.179 -13.759 0.000) 13.761 3.990 ( 2.997 4.777 0.000) 5.639 4.191 ( -6.149 -3.093 0.000) 6.883 4.261 ( -6.403 -8.266 0.000) 10.456 4.553 ( 6.380 5.107 0.000) 8.173 4.733 ( 6.184 3.174 0.000) 6.951 4.757 ( 7.137 -2.318 0.000) 7.503 5.049 ( -8.299 2.476 0.000) 8.661 5.118 ( 8.274 2.326 0.000) 8.595 5.213 ( 3.290 9.522 0.000) 10.075 5.398 ( -2.527 -3.170 0.000) 4.054 5.514 ( -4.105 -4.022 0.000) 5.747 5.635 ( -3.697 2.321 0.000) 4.365 5.903 ( 2.017 -13.254 0.000) 13.406 6.255 ( 12.364 -0.770 0.000) 12.388 6.431 ( 2.318 2.867 0.000) 3.687 6.476 ( 12.521 -11.296 0.000) 16.863 6.746 ( 6.097 4.447 0.000) 7.547 6.839 ( -5.087 10.589 0.000) 11.747 6.888 ( 0.396 4.900 0.000) 4.916 7.068 ( 2.391 3.429 0.000) 4.180 7.132 ( 0.861 4.317 0.000) 4.402 7.214 ( -2.968 9.285 0.000) 9.748 7.438 ( -18.220 -3.032 0.000) 18.471 7.545 ( -10.895 1.909 0.000) 11.061 7.797 ( 10.653 -8.686 0.000) 13.745 7.849 ( -9.885 1.540 0.000) 10.004 8.241 ( 7.375 10.625 0.000) 12.933 8.318 ( -3.893 -10.137 0.000) 10.859 8.582 ( -6.030 0.253 0.000) 6.036 8.763 ( -7.114 5.208 0.000) 8.817 8.984 ( -5.660 -2.826 0.000) 6.327 9.018 ( -2.315 -1.306 0.000) 2.658 9.020 ( 2.429 -4.870 0.000) 5.442 9.286 ( -0.879 7.212 0.000) 7.265 9.457 ( -4.363 -0.791 0.000) 4.434 9.908 ( 5.573 -0.975 0.000) 5.658 10.059 ( 0.138 -3.390 0.000) 3.393 10.554 ( 2.257 4.225 0.000) 4.790 10.556 ( 1.457 4.164 0.000) 4.411 11.107 ( 3.333 -2.751 0.000) 4.322 11.165 ( 2.826 -8.564 0.000) 9.018 14.185 ( 0.877 -3.306 0.000) 3.420 14.415 ( -5.300 -6.424 0.000) 8.329 14.571 ( -0.974 6.812 0.000) 6.881 14.642 ( -4.781 4.686 0.000) 6.694 15.803 ( 13.188 2.271 0.000) 13.382 16.187 ( 0.038 -0.837 0.000) 0.838 16.358 ( 1.321 -2.697 0.000) 3.003 16.409 ( -0.954 -0.522 0.000) 1.088 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 20.327 11.799 0.000) 23.503 1.639 ( 26.529 9.773 0.000) 28.272 1.846 ( -20.654 8.209 0.000) 22.226 2.145 ( -24.927 5.460 0.000) 25.518 2.775 ( 29.500 6.483 0.000) 30.204 3.170 ( -11.197 -2.838 0.000) 11.551 3.393 ( 1.472 5.183 0.000) 5.388 3.403 ( 2.746 -0.377 0.000) 2.772 3.773 ( 0.269 2.445 0.000) 2.460 3.789 ( -0.552 -1.236 0.000) 1.354 3.995 ( 2.895 -16.595 0.000) 16.846 4.019 ( 0.140 -6.298 0.000) 6.299 4.102 ( -2.106 -5.472 0.000) 5.863 4.144 ( -5.280 -7.765 0.000) 9.390 4.671 ( 6.370 5.679 0.000) 8.534 4.820 ( -6.597 -4.481 0.000) 7.975 4.834 ( 3.801 2.486 0.000) 4.542 4.869 ( -2.157 9.849 0.000) 10.083 5.260 ( 4.093 7.688 0.000) 8.709 5.267 ( 1.925 9.344 0.000) 9.541 5.350 ( 0.011 -3.393 0.000) 3.393 5.419 ( -5.292 -4.139 0.000) 6.718 5.699 ( 7.858 -7.789 0.000) 11.064 5.849 ( -6.193 -13.674 0.000) 15.012 6.499 ( 4.649 7.975 0.000) 9.231 6.516 ( 8.756 10.273 0.000) 13.498 6.722 ( 10.368 -12.617 0.000) 16.330 6.733 ( -1.925 -1.032 0.000) 2.185 6.853 ( -2.090 3.110 0.000) 3.747 6.877 ( 5.249 5.738 0.000) 7.776 7.085 ( -7.091 1.588 0.000) 7.267 7.094 ( -11.383 -7.722 0.000) 13.756 7.171 ( 4.325 2.766 0.000) 5.134 7.282 ( 11.675 10.627 0.000) 15.787 7.335 ( -10.046 2.144 0.000) 10.273 7.575 ( -16.566 5.392 0.000) 17.422 8.014 ( 11.165 -9.131 0.000) 14.423 8.209 ( -8.288 -9.366 0.000) 12.506 8.396 ( 8.215 9.556 0.000) 12.602 8.523 ( -2.761 4.761 0.000) 5.503 8.650 ( -1.283 2.874 0.000) 3.147 8.766 ( -10.437 -2.121 0.000) 10.651 9.060 ( 1.435 -4.122 0.000) 4.364 9.063 ( 1.332 -1.767 0.000) 2.213 9.304 ( 2.367 3.669 0.000) 4.366 9.370 ( -4.270 0.766 0.000) 4.338 9.999 ( 3.660 -2.347 0.000) 4.348 10.048 ( -1.433 -3.153 0.000) 3.464 10.580 ( 0.874 4.173 0.000) 4.263 10.583 ( 0.680 4.162 0.000) 4.217 11.161 ( 2.110 -3.585 0.000) 4.160 11.185 ( -0.299 -5.159 0.000) 5.167 14.224 ( 3.116 -4.872 0.000) 5.783 14.306 ( -5.264 -5.923 0.000) 7.924 14.568 ( 0.461 5.671 0.000) 5.690 14.587 ( -1.598 5.250 0.000) 5.487 16.025 ( 9.279 1.153 0.000) 9.350 16.154 ( -3.935 0.004 0.000) 3.935 16.373 ( 0.614 -0.958 0.000) 1.138 16.389 ( -1.042 -0.567 0.000) 1.186 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 24.153 0.000) 24.153 1.250 ( 0.000 32.339 0.000) 32.339 1.836 ( 0.000 43.778 0.000) 43.778 2.288 ( 0.000 -24.735 0.000) 24.735 2.728 ( 0.000 -15.721 0.000) 15.721 2.876 ( 0.000 9.238 0.000) 9.238 3.205 ( 0.000 -6.456 0.000) 6.456 3.401 ( 0.000 -15.089 0.000) 15.089 3.834 ( 0.000 1.706 0.000) 1.706 3.938 ( 0.000 4.806 0.000) 4.806 4.049 ( 0.000 8.203 0.000) 8.203 4.063 ( 0.000 -0.899 0.000) 0.899 4.283 ( 0.000 -10.301 0.000) 10.301 4.297 ( 0.000 -1.438 0.000) 1.438 4.440 ( 0.000 2.184 0.000) 2.184 4.490 ( 0.000 2.179 0.000) 2.179 4.597 ( 0.000 3.185 0.000) 3.185 4.990 ( 0.000 3.783 0.000) 3.783 4.995 ( 0.000 -16.124 0.000) 16.124 5.258 ( 0.000 1.594 0.000) 1.594 5.430 ( 0.000 2.828 0.000) 2.828 5.507 ( 0.000 -4.978 0.000) 4.978 5.677 ( 0.000 7.320 0.000) 7.320 5.711 ( 0.000 -12.723 0.000) 12.723 5.880 ( 0.000 -13.637 0.000) 13.637 6.238 ( 0.000 -4.265 0.000) 4.265 6.563 ( 0.000 19.000 0.000) 19.000 6.671 ( 0.000 5.173 0.000) 5.173 6.967 ( 0.000 4.836 0.000) 4.836 7.091 ( 0.000 0.244 0.000) 0.244 7.237 ( 0.000 11.840 0.000) 11.840 7.271 ( 0.000 4.513 0.000) 4.513 7.354 ( 0.000 -6.177 0.000) 6.177 7.458 ( 0.000 12.479 0.000) 12.479 7.896 ( 0.000 -0.217 0.000) 0.217 7.907 ( 0.000 4.069 0.000) 4.069 8.047 ( 0.000 -5.568 0.000) 5.568 8.131 ( 0.000 -16.819 0.000) 16.819 8.299 ( 0.000 12.025 0.000) 12.025 8.762 ( 0.000 -1.891 0.000) 1.891 8.828 ( 0.000 -5.169 0.000) 5.169 8.865 ( 0.000 0.583 0.000) 0.583 8.925 ( 0.000 -1.985 0.000) 1.985 9.114 ( 0.000 -11.891 0.000) 11.891 9.550 ( 0.000 0.149 0.000) 0.149 9.613 ( 0.000 -2.801 0.000) 2.801 9.799 ( 0.000 3.923 0.000) 3.923 9.991 ( 0.000 -2.682 0.000) 2.682 10.596 ( 0.000 3.584 0.000) 3.584 10.615 ( 0.000 7.003 0.000) 7.003 10.685 ( 0.000 -0.277 0.000) 0.277 10.953 ( 0.000 -4.063 0.000) 4.063 14.240 ( 0.000 1.542 0.000) 1.542 14.423 ( 0.000 -4.631 0.000) 4.631 14.800 ( 0.000 1.284 0.000) 1.284 14.890 ( 0.000 -1.426 0.000) 1.426 15.492 ( 0.000 7.418 0.000) 7.418 15.927 ( 0.000 -6.982 0.000) 6.982 16.307 ( 0.000 3.101 0.000) 3.101 16.417 ( 0.000 -0.946 0.000) 0.946 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 17.327 20.212 0.000) 26.622 1.307 ( 6.699 29.236 0.000) 29.994 2.004 ( 17.673 38.044 0.000) 41.949 2.410 ( 7.298 -21.702 0.000) 22.896 2.699 ( -3.330 -12.792 0.000) 13.218 2.778 ( -4.066 7.344 0.000) 8.395 3.270 ( 4.111 -3.482 0.000) 5.388 3.426 ( 2.198 -14.411 0.000) 14.577 3.707 ( -10.210 0.970 0.000) 10.256 3.902 ( -2.874 4.198 0.000) 5.088 3.970 ( -7.445 2.108 0.000) 7.737 4.068 ( 0.810 4.924 0.000) 4.990 4.204 ( -5.401 -8.320 0.000) 9.920 4.291 ( -4.761 -2.561 0.000) 5.407 4.477 ( 3.795 2.289 0.000) 4.432 4.560 ( 8.606 -0.056 0.000) 8.606 4.692 ( 6.740 3.752 0.000) 7.714 4.940 ( 0.325 -9.854 0.000) 9.860 5.091 ( 4.752 0.039 0.000) 4.753 5.299 ( 3.505 2.686 0.000) 4.415 5.428 ( 0.086 3.382 0.000) 3.383 5.485 ( -1.951 -4.486 0.000) 4.892 5.697 ( -2.092 -10.663 0.000) 10.866 5.713 ( 1.598 0.793 0.000) 1.784 5.933 ( 7.663 -8.866 0.000) 11.719 6.241 ( 1.006 -3.429 0.000) 3.573 6.542 ( -1.970 15.833 0.000) 15.955 6.722 ( 5.006 5.499 0.000) 7.437 6.963 ( 0.187 3.773 0.000) 3.778 7.075 ( -1.446 1.301 0.000) 1.945 7.204 ( -3.273 10.723 0.000) 11.211 7.215 ( -2.950 1.813 0.000) 3.463 7.428 ( 2.756 2.859 0.000) 3.971 7.491 ( 4.896 5.521 0.000) 7.379 7.740 ( -16.988 -4.991 0.000) 17.706 7.816 ( -8.395 4.001 0.000) 9.300 7.977 ( -3.341 -0.838 0.000) 3.444 8.134 ( -0.365 -13.507 0.000) 13.512 8.339 ( 3.914 11.502 0.000) 12.150 8.688 ( -5.452 -1.452 0.000) 5.642 8.852 ( 0.695 -5.679 0.000) 5.721 8.917 ( 4.421 0.394 0.000) 4.439 8.931 ( -0.161 0.149 0.000) 0.219 9.049 ( -6.376 -10.629 0.000) 12.394 9.507 ( -7.253 2.414 0.000) 7.644 9.515 ( -3.220 -0.373 0.000) 3.241 9.834 ( 2.769 2.712 0.000) 3.876 9.993 ( 0.186 -2.784 0.000) 2.790 10.611 ( 1.438 4.083 0.000) 4.329 10.618 ( 1.615 6.858 0.000) 7.046 10.837 ( 10.250 -6.558 0.000) 12.169 10.980 ( 2.471 -4.367 0.000) 5.018 14.202 ( -3.175 1.361 0.000) 3.455 14.391 ( -3.295 -5.117 0.000) 6.086 14.735 ( -4.393 3.488 0.000) 5.609 14.807 ( -6.209 0.540 0.000) 6.232 15.627 ( 11.551 5.911 0.000) 12.976 16.030 ( 7.639 -7.647 0.000) 10.809 16.311 ( 0.540 2.131 0.000) 2.198 16.411 ( -0.600 -0.984 0.000) 1.153 ======================= Grid point 16 (11/80) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 14.444 18.119 0.000) 23.172 1.526 ( 15.647 22.709 0.000) 27.577 2.305 ( -14.388 -2.277 0.000) 14.567 2.470 ( 24.648 20.090 0.000) 31.798 2.580 ( -7.236 1.251 0.000) 7.343 2.953 ( 16.752 -5.984 0.000) 17.788 3.308 ( -0.528 -1.196 0.000) 1.308 3.445 ( -1.447 -5.938 0.000) 6.111 3.579 ( 0.206 -10.501 0.000) 10.503 3.840 ( -5.137 2.823 0.000) 5.862 3.846 ( -2.829 1.685 0.000) 3.293 4.034 ( -4.433 -7.700 0.000) 8.885 4.123 ( -3.225 1.399 0.000) 3.515 4.156 ( -7.483 -1.797 0.000) 7.695 4.582 ( 5.263 -0.800 0.000) 5.323 4.674 ( 2.498 -7.215 0.000) 7.635 4.828 ( 7.148 5.897 0.000) 9.267 5.034 ( 7.743 -3.906 0.000) 8.672 5.155 ( 1.940 3.295 0.000) 3.824 5.367 ( 3.183 3.248 0.000) 4.548 5.429 ( -3.958 -4.181 0.000) 5.757 5.441 ( 1.142 5.569 0.000) 5.685 5.612 ( -5.804 -4.314 0.000) 7.231 5.704 ( -1.890 -5.317 0.000) 5.643 6.198 ( 17.827 -4.015 0.000) 18.274 6.321 ( 7.829 -5.224 0.000) 9.412 6.516 ( 0.433 6.750 0.000) 6.764 6.851 ( 7.797 6.459 0.000) 10.125 6.983 ( 1.297 5.101 0.000) 5.263 7.027 ( -4.609 6.769 0.000) 8.189 7.112 ( -6.337 -0.352 0.000) 6.347 7.168 ( -2.165 1.018 0.000) 2.392 7.371 ( -16.979 -1.125 0.000) 17.017 7.440 ( -0.378 10.730 0.000) 10.736 7.576 ( -5.460 1.052 0.000) 5.560 7.682 ( 3.703 -1.392 0.000) 3.956 7.877 ( -8.274 0.541 0.000) 8.291 8.113 ( -2.083 -11.474 0.000) 11.662 8.440 ( 6.148 10.170 0.000) 11.884 8.588 ( -4.025 0.478 0.000) 4.054 8.820 ( -3.925 0.397 0.000) 3.945 8.886 ( -9.592 -7.225 0.000) 12.009 8.937 ( 1.295 -3.246 0.000) 3.495 8.995 ( 2.678 -1.451 0.000) 3.046 9.403 ( -3.261 4.556 0.000) 5.603 9.446 ( -3.454 -0.236 0.000) 3.462 9.896 ( 3.430 -0.006 0.000) 3.430 9.995 ( -0.037 -3.067 0.000) 3.067 10.645 ( 1.884 5.021 0.000) 5.363 10.658 ( 2.002 6.565 0.000) 6.863 10.994 ( 5.644 -8.703 0.000) 10.373 11.033 ( 2.587 -5.077 0.000) 5.698 14.150 ( -1.534 -0.428 0.000) 1.593 14.303 ( -5.360 -5.392 0.000) 7.603 14.676 ( -1.677 4.156 0.000) 4.482 14.711 ( -3.377 2.553 0.000) 4.233 15.864 ( 11.733 4.043 0.000) 12.410 16.141 ( 3.121 -4.075 0.000) 5.133 16.330 ( 1.279 -0.033 0.000) 1.279 16.395 ( -0.977 -1.014 0.000) 1.408 ======================= Grid point 17 (12/80) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 14.956 12.866 0.000) 19.729 1.883 ( 19.571 14.806 0.000) 24.540 1.998 ( -15.578 6.771 0.000) 16.985 2.277 ( -18.690 7.333 0.000) 20.077 2.954 ( 18.098 11.171 0.000) 21.268 3.163 ( -2.231 1.614 0.000) 2.754 3.319 ( 6.855 -7.181 0.000) 9.927 3.424 ( -1.622 -3.933 0.000) 4.254 3.681 ( 9.084 -13.752 0.000) 16.481 3.790 ( 0.635 2.895 0.000) 2.963 3.791 ( -2.878 -2.249 0.000) 3.653 3.922 ( -8.203 -4.644 0.000) 9.426 4.038 ( -4.074 -0.603 0.000) 4.118 4.039 ( -3.793 -1.852 0.000) 4.221 4.660 ( 2.684 -4.000 0.000) 4.816 4.689 ( -0.423 -7.750 0.000) 7.761 4.964 ( 6.769 8.472 0.000) 10.844 5.078 ( -3.943 9.361 0.000) 10.158 5.223 ( 5.037 -4.560 0.000) 6.795 5.329 ( -5.739 -4.640 0.000) 7.380 5.423 ( 2.211 2.750 0.000) 3.529 5.451 ( -0.576 3.539 0.000) 3.585 5.572 ( 2.904 -1.142 0.000) 3.120 5.650 ( -3.699 -3.599 0.000) 5.161 6.506 ( 9.512 -8.970 0.000) 13.074 6.525 ( 12.117 -5.699 0.000) 13.391 6.600 ( 8.276 1.373 0.000) 8.389 6.815 ( -14.273 1.028 0.000) 14.310 6.958 ( -5.632 -1.158 0.000) 5.750 6.965 ( -3.720 8.295 0.000) 9.091 7.015 ( 5.936 8.401 0.000) 10.287 7.114 ( -3.927 1.962 0.000) 4.390 7.240 ( 2.550 4.175 0.000) 4.892 7.376 ( -9.476 2.082 0.000) 9.702 7.485 ( 5.230 9.923 0.000) 11.217 7.668 ( -11.858 3.781 0.000) 12.446 7.855 ( 10.041 -7.415 0.000) 12.482 8.028 ( -7.064 -9.888 0.000) 12.152 8.560 ( 5.243 7.368 0.000) 9.043 8.566 ( 1.852 0.940 0.000) 2.076 8.715 ( -6.542 -2.864 0.000) 7.141 8.725 ( -5.194 3.927 0.000) 6.511 8.974 ( 2.258 -4.594 0.000) 5.119 9.010 ( -0.953 -3.716 0.000) 3.836 9.374 ( -0.061 3.339 0.000) 3.340 9.392 ( -1.912 1.505 0.000) 2.434 9.955 ( 2.428 -1.963 0.000) 3.122 9.987 ( -0.931 -2.927 0.000) 3.071 10.676 ( 1.127 5.736 0.000) 5.846 10.683 ( 0.467 6.193 0.000) 6.211 11.062 ( 1.689 -7.420 0.000) 7.610 11.068 ( 0.918 -6.068 0.000) 6.137 14.150 ( 1.489 -2.731 0.000) 3.111 14.206 ( -4.180 -4.457 0.000) 6.111 14.661 ( -0.098 3.882 0.000) 3.883 14.670 ( -1.113 3.416 0.000) 3.593 16.055 ( 7.584 1.958 0.000) 7.832 16.150 ( -2.181 -0.527 0.000) 2.244 16.354 ( 1.129 -0.853 0.000) 1.415 16.375 ( -1.069 -0.937 0.000) 1.421 ======================= Grid point 21 (13/80) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 25.092 0.000) 25.092 1.815 ( 0.000 -25.470 0.000) 25.470 1.834 ( 0.000 29.553 0.000) 29.553 2.340 ( 0.000 -22.978 0.000) 22.978 2.556 ( 0.000 29.041 0.000) 29.041 2.916 ( 0.000 -7.543 0.000) 7.543 3.118 ( 0.000 -1.418 0.000) 1.418 3.179 ( 0.000 -7.912 0.000) 7.912 3.915 ( 0.000 6.934 0.000) 6.934 4.028 ( 0.000 2.153 0.000) 2.153 4.070 ( 0.000 0.753 0.000) 0.753 4.096 ( 0.000 -7.934 0.000) 7.934 4.169 ( 0.000 4.997 0.000) 4.997 4.248 ( 0.000 -3.514 0.000) 3.514 4.507 ( 0.000 3.082 0.000) 3.082 4.525 ( 0.000 0.940 0.000) 0.940 4.611 ( 0.000 -0.238 0.000) 0.238 4.698 ( 0.000 -11.796 0.000) 11.796 5.073 ( 0.000 5.599 0.000) 5.599 5.194 ( 0.000 -6.398 0.000) 6.398 5.457 ( 0.000 0.470 0.000) 0.470 5.512 ( 0.000 5.563 0.000) 5.563 5.529 ( 0.000 -6.447 0.000) 6.447 5.659 ( 0.000 -9.738 0.000) 9.738 5.879 ( 0.000 12.250 0.000) 12.250 6.094 ( 0.000 -10.034 0.000) 10.034 6.777 ( 0.000 5.545 0.000) 5.545 6.823 ( 0.000 3.982 0.000) 3.982 7.040 ( 0.000 3.018 0.000) 3.018 7.080 ( 0.000 -1.343 0.000) 1.343 7.348 ( 0.000 3.286 0.000) 3.286 7.369 ( 0.000 2.100 0.000) 2.100 7.396 ( 0.000 13.492 0.000) 13.492 7.691 ( 0.000 11.797 0.000) 11.797 7.762 ( 0.000 -21.570 0.000) 21.570 7.878 ( 0.000 -6.561 0.000) 6.561 7.960 ( 0.000 0.202 0.000) 0.202 7.966 ( 0.000 1.519 0.000) 1.519 8.515 ( 0.000 10.784 0.000) 10.784 8.698 ( 0.000 -8.544 0.000) 8.544 8.762 ( 0.000 2.941 0.000) 2.941 8.877 ( 0.000 0.761 0.000) 0.761 8.892 ( 0.000 -10.461 0.000) 10.461 8.895 ( 0.000 -1.175 0.000) 1.175 9.556 ( 0.000 0.587 0.000) 0.587 9.574 ( 0.000 -1.418 0.000) 1.418 9.874 ( 0.000 3.871 0.000) 3.871 9.939 ( 0.000 -2.999 0.000) 2.999 10.649 ( 0.000 2.035 0.000) 2.035 10.675 ( 0.000 -0.887 0.000) 0.887 10.745 ( 0.000 6.687 0.000) 6.687 10.862 ( 0.000 -5.600 0.000) 5.600 14.279 ( 0.000 2.689 0.000) 2.689 14.341 ( 0.000 -3.925 0.000) 3.925 14.828 ( 0.000 1.656 0.000) 1.656 14.860 ( 0.000 -1.719 0.000) 1.719 15.639 ( 0.000 8.049 0.000) 8.049 15.788 ( 0.000 -7.758 0.000) 7.758 16.357 ( 0.000 2.294 0.000) 2.294 16.393 ( 0.000 -1.564 0.000) 1.564 ======================= Grid point 22 (14/80) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 13.467 21.893 0.000) 25.703 1.787 ( 3.101 11.030 0.000) 11.458 2.035 ( 12.015 -6.930 0.000) 13.870 2.366 ( 1.395 -21.672 0.000) 21.717 2.625 ( 8.927 24.881 0.000) 26.434 2.852 ( -2.290 -1.097 0.000) 2.539 3.210 ( 6.382 -3.586 0.000) 7.320 3.213 ( 3.121 -6.537 0.000) 7.243 3.774 ( -11.798 6.508 0.000) 13.474 3.919 ( -9.710 -6.489 0.000) 11.679 4.022 ( -4.376 2.316 0.000) 4.951 4.030 ( -3.612 0.061 0.000) 3.613 4.198 ( -0.317 2.226 0.000) 2.248 4.235 ( -3.838 -2.818 0.000) 4.761 4.497 ( 1.174 -0.007 0.000) 1.174 4.525 ( 0.569 -3.818 0.000) 3.860 4.736 ( 9.187 1.294 0.000) 9.278 4.772 ( 8.587 -4.254 0.000) 9.583 5.141 ( 5.178 4.501 0.000) 6.861 5.247 ( 4.106 -5.913 0.000) 7.199 5.443 ( -1.518 0.766 0.000) 1.700 5.513 ( -1.279 -1.581 0.000) 2.033 5.533 ( 2.105 0.998 0.000) 2.330 5.664 ( 0.780 -7.306 0.000) 7.347 5.940 ( 6.812 8.712 0.000) 11.058 6.118 ( 2.910 -8.766 0.000) 9.236 6.830 ( 5.258 5.366 0.000) 7.513 6.834 ( -0.941 9.657 0.000) 9.703 7.006 ( -2.432 1.997 0.000) 3.147 7.067 ( -1.657 -2.171 0.000) 2.731 7.239 ( -5.370 2.775 0.000) 6.045 7.305 ( -7.104 -0.816 0.000) 7.150 7.462 ( 2.632 5.422 0.000) 6.027 7.612 ( -11.257 -8.881 0.000) 14.339 7.706 ( 0.924 11.687 0.000) 11.724 7.885 ( -7.251 3.059 0.000) 7.870 7.907 ( 0.705 -10.394 0.000) 10.418 7.934 ( -2.529 -2.690 0.000) 3.692 8.544 ( 2.843 10.191 0.000) 10.580 8.695 ( -4.183 1.470 0.000) 4.433 8.724 ( 1.625 -6.115 0.000) 6.327 8.836 ( -3.978 -9.999 0.000) 10.761 8.930 ( 2.804 0.071 0.000) 2.805 8.933 ( 1.506 -0.018 0.000) 1.507 9.513 ( -3.617 0.204 0.000) 3.623 9.519 ( -4.228 -0.255 0.000) 4.236 9.890 ( 1.069 3.050 0.000) 3.232 9.943 ( 0.256 -2.660 0.000) 2.672 10.679 ( 2.826 3.221 0.000) 4.285 10.727 ( 4.265 0.450 0.000) 4.289 10.772 ( 2.745 3.018 0.000) 4.079 10.882 ( 1.874 -5.948 0.000) 6.236 14.240 ( -3.626 2.716 0.000) 4.531 14.304 ( -3.668 -4.093 0.000) 5.496 14.781 ( -3.490 1.761 0.000) 3.909 14.805 ( -4.225 -0.732 0.000) 4.288 15.751 ( 9.793 7.096 0.000) 12.094 15.888 ( 8.539 -7.481 0.000) 11.352 16.352 ( -0.412 2.090 0.000) 2.130 16.387 ( -0.617 -1.552 0.000) 1.670 ======================= Grid point 23 (15/80) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 10.442 17.300 0.000) 20.207 1.917 ( 9.304 12.133 0.000) 15.290 2.161 ( -0.030 -5.047 0.000) 5.047 2.380 ( 0.310 -14.634 0.000) 14.637 2.903 ( 16.813 13.228 0.000) 21.393 2.941 ( 11.291 2.720 0.000) 11.614 3.272 ( 2.024 -5.329 0.000) 5.700 3.294 ( 0.816 -1.931 0.000) 2.096 3.556 ( -7.630 6.081 0.000) 9.757 3.740 ( -7.020 -11.465 0.000) 13.444 3.930 ( -4.344 4.660 0.000) 6.371 3.962 ( -3.049 0.782 0.000) 3.148 4.119 ( -6.651 -1.241 0.000) 6.766 4.144 ( -4.720 -1.999 0.000) 5.126 4.538 ( 1.110 -3.968 0.000) 4.120 4.545 ( 2.531 -2.598 0.000) 3.627 4.926 ( 9.767 4.129 0.000) 10.603 4.980 ( 10.859 -2.103 0.000) 11.061 5.214 ( 2.279 3.428 0.000) 4.117 5.305 ( 1.539 -6.075 0.000) 6.267 5.392 ( -3.700 0.748 0.000) 3.775 5.458 ( -4.369 -5.099 0.000) 6.715 5.609 ( 4.722 5.929 0.000) 7.580 5.689 ( 1.423 -0.922 0.000) 1.695 6.158 ( 14.966 1.092 0.000) 15.006 6.230 ( 8.833 -5.086 0.000) 10.192 6.703 ( -9.636 12.513 0.000) 15.793 6.931 ( -5.457 -7.417 0.000) 9.208 6.994 ( 1.529 1.609 0.000) 2.220 7.043 ( 5.355 0.212 0.000) 5.359 7.134 ( -6.263 2.370 0.000) 6.697 7.168 ( -3.005 -1.168 0.000) 3.224 7.430 ( -7.187 4.409 0.000) 8.432 7.483 ( -1.209 -1.779 0.000) 2.151 7.705 ( -1.917 9.510 0.000) 9.701 7.743 ( -4.777 6.374 0.000) 7.965 7.845 ( -6.424 -4.440 0.000) 7.809 7.901 ( -1.632 -10.525 0.000) 10.651 8.613 ( 3.640 7.722 0.000) 8.537 8.617 ( -3.218 3.190 0.000) 4.531 8.740 ( -5.121 -7.049 0.000) 8.713 8.762 ( 1.613 -5.624 0.000) 5.851 8.926 ( -1.539 1.416 0.000) 2.091 8.962 ( -0.019 -2.009 0.000) 2.009 9.450 ( -2.514 0.465 0.000) 2.557 9.451 ( -2.621 0.798 0.000) 2.739 9.911 ( 1.196 1.468 0.000) 1.893 9.946 ( 0.067 -2.223 0.000) 2.224 10.741 ( 3.177 5.298 0.000) 6.178 10.789 ( 1.961 6.981 0.000) 7.251 10.852 ( 4.609 -6.343 0.000) 7.840 10.921 ( 1.858 -6.609 0.000) 6.865 14.165 ( -3.450 1.823 0.000) 3.901 14.217 ( -4.684 -3.709 0.000) 5.974 14.729 ( -1.759 1.576 0.000) 2.362 14.739 ( -2.305 0.465 0.000) 2.352 15.951 ( 9.602 5.072 0.000) 10.860 16.049 ( 6.876 -5.303 0.000) 8.683 16.345 ( -0.214 1.347 0.000) 1.364 16.372 ( -0.835 -1.381 0.000) 1.613 ======================= Grid point 24 (16/80) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 6.831 9.569 0.000) 11.757 2.018 ( -3.487 -1.641 0.000) 3.854 2.194 ( 8.644 13.318 0.000) 15.877 2.350 ( -4.812 -1.676 0.000) 5.095 3.115 ( 4.575 5.201 0.000) 6.927 3.164 ( 7.410 -1.417 0.000) 7.545 3.231 ( -4.168 -1.994 0.000) 4.620 3.278 ( -1.120 -8.243 0.000) 8.319 3.578 ( 7.405 2.568 0.000) 7.837 3.670 ( -1.950 -6.578 0.000) 6.861 3.888 ( 0.905 5.580 0.000) 5.653 3.923 ( -1.041 1.513 0.000) 1.836 4.012 ( -3.652 -0.784 0.000) 3.735 4.034 ( -5.778 -1.625 0.000) 6.002 4.564 ( 1.255 -3.881 0.000) 4.079 4.575 ( 0.386 -4.018 0.000) 4.037 5.097 ( 7.653 4.868 0.000) 9.070 5.140 ( 5.532 -0.946 0.000) 5.613 5.226 ( -2.425 2.920 0.000) 3.796 5.264 ( -5.462 -2.180 0.000) 5.881 5.362 ( 0.903 -3.384 0.000) 3.503 5.379 ( -1.936 -4.609 0.000) 4.999 5.681 ( 2.468 5.722 0.000) 6.232 5.705 ( -0.056 3.259 0.000) 3.260 6.398 ( 5.765 -2.202 0.000) 6.171 6.420 ( 7.356 -4.199 0.000) 8.470 6.611 ( 2.086 1.532 0.000) 2.588 6.696 ( -8.731 -7.403 0.000) 11.447 7.040 ( -2.086 4.400 0.000) 4.869 7.074 ( -4.671 1.358 0.000) 4.865 7.161 ( 7.321 5.141 0.000) 8.946 7.169 ( 4.808 3.416 0.000) 5.898 7.322 ( -3.376 4.482 0.000) 5.611 7.388 ( -7.523 -1.516 0.000) 7.674 7.642 ( -0.970 6.491 0.000) 6.563 7.703 ( -6.721 -0.222 0.000) 6.725 7.765 ( 4.040 -0.946 0.000) 4.149 7.848 ( -3.808 -8.552 0.000) 9.361 8.584 ( 0.066 1.348 0.000) 1.349 8.618 ( -2.939 -1.611 0.000) 3.351 8.717 ( 2.955 3.834 0.000) 4.841 8.767 ( -1.408 -0.136 0.000) 1.414 8.910 ( 0.450 -1.298 0.000) 1.374 8.938 ( -1.903 -3.444 0.000) 3.935 9.418 ( -0.803 1.178 0.000) 1.426 9.418 ( -0.813 0.940 0.000) 1.243 9.934 ( 0.989 -0.244 0.000) 1.019 9.945 ( -0.238 -1.462 0.000) 1.481 10.791 ( 1.821 6.526 0.000) 6.775 10.808 ( 0.070 7.016 0.000) 7.016 10.922 ( 2.363 -7.321 0.000) 7.693 10.943 ( 0.135 -7.099 0.000) 7.100 14.123 ( -0.603 -0.144 0.000) 0.620 14.143 ( -2.580 -2.218 0.000) 3.402 14.710 ( -0.356 1.340 0.000) 1.386 14.712 ( -0.636 1.058 0.000) 1.235 16.095 ( 4.856 2.146 0.000) 5.309 16.130 ( 1.232 -1.545 0.000) 1.976 16.346 ( 0.329 0.130 0.000) 0.354 16.357 ( -0.695 -0.863 0.000) 1.108 ======================= Grid point 49 (17/80) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 0.000 22.100) 22.100 0.669 ( 0.000 0.000 32.198) 32.198 1.033 ( 0.000 0.000 49.567) 49.567 2.568 ( 0.000 0.000 -0.003) 0.003 2.933 ( 0.000 0.000 -5.489) 5.489 3.008 ( 0.000 0.000 -3.711) 3.711 3.144 ( 0.000 0.000 -2.657) 2.657 3.345 ( 0.000 0.000 3.939) 3.939 3.684 ( 0.000 0.000 -5.895) 5.895 3.827 ( 0.000 0.000 -1.729) 1.729 4.103 ( 0.000 0.000 -14.177) 14.177 4.103 ( 0.000 0.000 15.624) 15.624 4.189 ( 0.000 0.000 -5.668) 5.668 4.270 ( 0.000 0.000 -4.091) 4.091 4.371 ( 0.000 0.000 -5.807) 5.807 4.593 ( 0.000 0.000 2.105) 2.105 4.661 ( 0.000 0.000 0.463) 0.463 4.712 ( 0.000 0.000 -1.717) 1.717 5.038 ( 0.000 0.000 2.081) 2.081 5.195 ( 0.000 0.000 -11.430) 11.430 5.483 ( 0.000 0.000 6.358) 6.358 5.639 ( 0.000 0.000 -0.443) 0.443 5.750 ( 0.000 0.000 8.876) 8.876 6.048 ( 0.000 0.000 5.287) 5.287 6.360 ( 0.000 0.000 0.636) 0.636 6.361 ( 0.000 0.000 2.657) 2.657 6.547 ( 0.000 0.000 13.974) 13.974 6.633 ( 0.000 0.000 -22.000) 22.000 6.657 ( 0.000 0.000 8.118) 8.118 6.861 ( 0.000 0.000 5.784) 5.784 6.865 ( 0.000 0.000 10.688) 10.688 7.188 ( 0.000 0.000 1.079) 1.079 7.230 ( 0.000 0.000 -4.206) 4.206 7.489 ( 0.000 0.000 -14.019) 14.019 7.743 ( 0.000 0.000 -1.799) 1.799 7.890 ( 0.000 0.000 -3.463) 3.463 7.924 ( 0.000 0.000 -2.005) 2.005 7.991 ( 0.000 0.000 13.320) 13.320 8.526 ( 0.000 0.000 5.310) 5.310 8.619 ( 0.000 0.000 -16.050) 16.050 8.743 ( 0.000 0.000 -6.793) 6.793 8.873 ( 0.000 0.000 -1.236) 1.236 8.934 ( 0.000 0.000 -0.683) 0.683 9.040 ( 0.000 0.000 5.097) 5.097 9.477 ( 0.000 0.000 -4.949) 4.949 9.599 ( 0.000 0.000 -4.301) 4.301 9.779 ( 0.000 0.000 4.201) 4.201 9.962 ( 0.000 0.000 13.351) 13.351 10.397 ( 0.000 0.000 -7.426) 7.426 10.403 ( 0.000 0.000 -3.506) 3.506 10.985 ( 0.000 0.000 -4.304) 4.304 11.876 ( 0.000 0.000 -4.586) 4.586 14.280 ( 0.000 0.000 6.457) 6.457 14.452 ( 0.000 0.000 -0.854) 0.854 14.551 ( 0.000 0.000 0.648) 0.648 14.775 ( 0.000 0.000 0.057) 0.057 14.917 ( 0.000 0.000 -0.212) 0.212 16.109 ( 0.000 0.000 -5.991) 5.991 16.403 ( 0.000 0.000 0.188) 0.188 16.579 ( 0.000 0.000 0.307) 0.307 ======================= Grid point 50 (18/80) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 17.413 0.000 19.269) 25.971 0.780 ( 10.874 0.000 26.077) 28.254 1.379 ( 34.306 0.000 32.685) 47.384 2.455 ( -10.958 0.000 0.598) 10.975 2.804 ( -12.082 0.000 -6.985) 13.956 3.124 ( 10.541 0.000 -3.537) 11.118 3.255 ( 8.682 0.000 -0.299) 8.687 3.335 ( -0.798 0.000 3.350) 3.444 3.666 ( -1.834 0.000 -5.901) 6.180 3.838 ( 1.148 0.000 -0.778) 1.387 4.010 ( -3.993 0.000 -11.404) 12.083 4.088 ( -1.182 0.000 13.996) 14.046 4.283 ( 1.410 0.000 -1.981) 2.432 4.304 ( 4.778 0.000 -8.583) 9.823 4.368 ( -0.279 0.000 -3.700) 3.710 4.555 ( 0.825 0.000 -0.973) 1.276 4.760 ( 5.840 0.000 3.593) 6.857 4.821 ( 10.048 0.000 -1.217) 10.122 5.069 ( 3.047 0.000 2.487) 3.934 5.157 ( -2.769 0.000 -8.130) 8.589 5.481 ( 0.176 0.000 3.597) 3.601 5.617 ( -8.970 0.000 4.941) 10.241 5.791 ( 10.324 0.000 -0.238) 10.327 5.938 ( -9.408 0.000 11.041) 14.505 6.323 ( -3.601 0.000 0.514) 3.638 6.390 ( 5.232 0.000 0.982) 5.323 6.556 ( 1.131 0.000 13.027) 13.076 6.628 ( -0.396 0.000 -19.900) 19.904 6.692 ( 2.627 0.000 3.086) 4.053 6.847 ( -1.101 0.000 10.149) 10.208 6.851 ( -0.788 0.000 6.039) 6.090 7.186 ( 0.371 0.000 3.474) 3.494 7.196 ( -1.387 0.000 -1.012) 1.717 7.514 ( 1.667 0.000 -16.687) 16.770 7.661 ( -8.117 0.000 -1.531) 8.260 7.901 ( -4.713 0.000 10.192) 11.229 7.951 ( 2.211 0.000 0.162) 2.217 7.987 ( 5.435 0.000 0.413) 5.451 8.524 ( -5.503 0.000 -12.433) 13.596 8.600 ( -4.906 0.000 -5.261) 7.194 8.705 ( -5.597 0.000 -4.238) 7.020 8.883 ( 3.572 0.000 -1.132) 3.747 8.964 ( 4.395 0.000 -4.687) 6.425 9.081 ( 2.806 0.000 3.361) 4.379 9.456 ( -4.148 0.000 1.125) 4.297 9.540 ( -3.667 0.000 3.691) 5.203 9.792 ( 4.805 0.000 1.034) 4.915 10.089 ( 5.663 0.000 3.511) 6.663 10.404 ( 0.980 0.000 -7.193) 7.260 10.427 ( 1.949 0.000 -4.108) 4.547 10.989 ( 1.208 0.000 -4.695) 4.848 11.551 ( -17.232 0.000 10.276) 20.064 14.282 ( 0.397 0.000 6.148) 6.161 14.456 ( 0.468 0.000 -0.790) 0.918 14.545 ( -0.539 0.000 0.569) 0.784 14.751 ( -8.702 0.000 -0.772) 8.736 15.214 ( 23.818 0.000 -13.016) 27.142 16.137 ( 1.722 0.000 -5.344) 5.614 16.410 ( 0.520 0.000 -0.123) 0.534 16.515 ( -4.224 0.000 3.758) 5.653 ======================= Grid point 51 (19/80) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 17.066 0.000 16.419) 23.682 1.103 ( 21.135 0.000 11.846) 24.229 2.146 ( 40.401 0.000 18.787) 44.556 2.174 ( -17.369 0.000 2.165) 17.504 2.487 ( -19.804 0.000 -6.621) 20.881 3.325 ( 2.126 0.000 -0.136) 2.130 3.334 ( 6.480 0.000 0.636) 6.511 3.393 ( 3.436 0.000 2.660) 4.345 3.633 ( -0.445 0.000 -6.171) 6.187 3.849 ( -1.061 0.000 0.049) 1.062 3.985 ( 1.331 0.000 -9.316) 9.411 4.096 ( 3.345 0.000 11.674) 12.144 4.266 ( -5.540 0.000 -7.916) 9.662 4.314 ( 1.184 0.000 1.853) 2.200 4.432 ( 5.295 0.000 1.216) 5.433 4.637 ( 6.156 0.000 -5.449) 8.221 4.842 ( 1.752 0.000 3.268) 3.708 5.032 ( 9.634 0.000 -0.899) 9.676 5.084 ( -6.992 0.000 0.998) 7.063 5.146 ( 4.420 0.000 4.589) 6.371 5.392 ( -9.055 0.000 -1.224) 9.138 5.522 ( 5.440 0.000 -3.170) 6.296 5.752 ( -9.213 0.000 11.381) 14.643 6.076 ( 16.246 0.000 -1.299) 16.298 6.220 ( -7.404 0.000 -0.170) 7.406 6.446 ( -0.043 0.000 2.561) 2.561 6.617 ( -0.488 0.000 -18.693) 18.699 6.678 ( 10.723 0.000 4.102) 11.481 6.722 ( -0.320 0.000 -4.334) 4.346 6.850 ( 2.673 0.000 9.439) 9.811 6.851 ( 1.751 0.000 5.204) 5.491 7.170 ( -2.058 0.000 0.390) 2.095 7.221 ( 2.568 0.000 7.586) 8.009 7.456 ( -11.269 0.000 1.668) 11.392 7.525 ( -1.569 0.000 -19.712) 19.775 7.746 ( -9.194 0.000 15.628) 18.132 8.052 ( -0.979 0.000 0.146) 0.989 8.060 ( 7.265 0.000 -3.388) 8.016 8.326 ( -12.420 0.000 -12.767) 17.812 8.543 ( 2.632 0.000 -2.701) 3.771 8.558 ( -8.606 0.000 -1.964) 8.827 8.983 ( 5.522 0.000 -1.062) 5.624 9.021 ( -0.500 0.000 -1.191) 1.291 9.121 ( 1.101 0.000 2.132) 2.400 9.342 ( -4.619 0.000 10.715) 11.668 9.489 ( -3.092 0.000 1.098) 3.281 9.909 ( 6.190 0.000 -1.225) 6.310 10.127 ( -0.751 0.000 2.160) 2.287 10.432 ( 1.782 0.000 -7.297) 7.512 10.465 ( 1.648 0.000 -4.745) 5.023 11.047 ( 4.347 0.000 -5.822) 7.265 11.336 ( -6.924 0.000 4.044) 8.019 14.299 ( 1.443 0.000 5.653) 5.834 14.469 ( 0.857 0.000 -0.603) 1.048 14.531 ( -0.940 0.000 0.346) 1.002 14.571 ( -8.708 0.000 2.110) 8.960 15.613 ( 17.520 0.000 -12.135) 21.312 16.147 ( -1.080 0.000 -4.896) 5.014 16.415 ( -0.041 0.000 0.005) 0.041 16.452 ( -2.168 0.000 3.736) 4.319 ======================= Grid point 52 (20/80) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 19.734 0.000 9.425) 21.870 1.555 ( 24.930 0.000 2.525) 25.057 1.807 ( -19.914 0.000 4.931) 20.516 2.042 ( -24.568 0.000 -3.588) 24.828 2.870 ( 31.545 0.000 12.898) 34.080 3.313 ( -13.184 0.000 7.127) 14.987 3.350 ( 2.018 0.000 1.119) 2.307 3.390 ( -1.197 0.000 0.514) 1.303 3.685 ( 5.080 0.000 -4.397) 6.718 3.787 ( -4.810 0.000 -0.968) 4.906 4.047 ( 4.531 0.000 -7.309) 8.600 4.150 ( -5.946 0.000 -6.850) 9.071 4.209 ( 6.654 0.000 8.648) 10.911 4.304 ( -2.652 0.000 5.379) 5.998 4.567 ( 9.110 0.000 3.055) 9.609 4.755 ( 4.137 0.000 -5.525) 6.902 4.785 ( -8.429 0.000 3.389) 9.085 4.875 ( -8.259 0.000 -1.695) 8.431 5.158 ( 3.911 0.000 -0.241) 3.918 5.197 ( 0.053 0.000 3.433) 3.433 5.395 ( 6.883 0.000 1.675) 7.083 5.568 ( -9.752 0.000 7.598) 12.363 5.729 ( 14.804 0.000 -5.485) 15.788 6.018 ( -13.473 0.000 -2.830) 13.767 6.338 ( 8.986 0.000 -0.395) 8.995 6.429 ( -1.836 0.000 1.964) 2.688 6.627 ( 1.827 0.000 -14.165) 14.283 6.681 ( -3.175 0.000 -9.128) 9.664 6.856 ( 8.163 0.000 4.437) 9.291 6.942 ( 7.600 0.000 0.993) 7.664 6.972 ( 2.136 0.000 5.166) 5.591 7.133 ( -11.049 0.000 -1.355) 11.131 7.149 ( 6.127 0.000 -1.702) 6.359 7.396 ( -12.329 0.000 -11.782) 17.053 7.409 ( 6.320 0.000 16.510) 17.678 7.567 ( -9.054 0.000 17.261) 19.492 8.013 ( 0.735 0.000 -10.105) 10.131 8.114 ( -8.846 0.000 -17.902) 19.969 8.216 ( 8.578 0.000 -2.748) 9.007 8.387 ( -8.935 0.000 -1.983) 9.152 8.697 ( 11.152 0.000 6.116) 12.719 8.912 ( -9.751 0.000 6.408) 11.668 9.074 ( 3.629 0.000 0.014) 3.629 9.121 ( -1.176 0.000 1.140) 1.638 9.332 ( 2.854 0.000 6.415) 7.021 9.411 ( -4.592 0.000 3.402) 5.715 10.015 ( 4.660 0.000 -1.188) 4.809 10.089 ( -2.932 0.000 0.186) 2.937 10.466 ( 1.477 0.000 -6.767) 6.927 10.482 ( -0.011 0.000 -5.797) 5.797 11.138 ( 4.787 0.000 -4.534) 6.594 11.230 ( -4.755 0.000 -1.301) 4.930 14.343 ( 3.233 0.000 4.902) 5.873 14.430 ( -5.856 0.000 3.771) 6.965 14.488 ( 1.095 0.000 -0.313) 1.138 14.510 ( -1.129 0.000 0.029) 1.130 15.900 ( 12.086 0.000 -9.149) 15.158 16.079 ( -6.303 0.000 -6.609) 9.133 16.414 ( 0.202 0.000 1.415) 1.429 16.425 ( -0.903 0.000 2.486) 2.645 ======================= Grid point 56 (21/80) ======================= q-point: ( 0.00 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 14.994 15.233) 21.375 0.744 ( 0.000 16.568 20.707) 26.519 1.484 ( 0.000 35.461 36.508) 50.895 2.625 ( 0.000 3.770 -3.849) 5.388 2.706 ( 0.000 -21.492 -2.521) 21.639 2.944 ( 0.000 1.901 0.365) 1.936 3.249 ( 0.000 0.702 -3.122) 3.200 3.551 ( 0.000 10.465 -11.391) 15.468 3.640 ( 0.000 -7.516 -4.471) 8.745 3.869 ( 0.000 2.025 -2.191) 2.984 3.997 ( 0.000 -1.647 8.676) 8.831 4.015 ( 0.000 -4.115 -9.976) 10.791 4.235 ( 0.000 2.104 -6.810) 7.127 4.286 ( 0.000 -2.022 -8.074) 8.323 4.424 ( 0.000 3.758 2.980) 4.796 4.517 ( 0.000 -5.781 0.399) 5.795 4.570 ( 0.000 -0.377 1.713) 1.754 4.897 ( 0.000 8.901 -0.132) 8.902 5.134 ( 0.000 9.101 0.997) 9.155 5.184 ( 0.000 -0.498 -6.997) 7.015 5.466 ( 0.000 -3.402 4.967) 6.020 5.638 ( 0.000 0.038 0.361) 0.363 5.654 ( 0.000 -8.041 7.734) 11.157 6.068 ( 0.000 -17.852 6.559) 19.019 6.132 ( 0.000 8.075 1.309) 8.180 6.234 ( 0.000 -11.717 4.686) 12.619 6.473 ( 0.000 -4.665 7.660) 8.969 6.746 ( 0.000 4.929 -24.204) 24.701 6.749 ( 0.000 7.082 13.469) 15.217 6.949 ( 0.000 5.631 5.430) 7.822 7.035 ( 0.000 13.244 7.588) 15.264 7.215 ( 0.000 1.325 -0.730) 1.512 7.266 ( 0.000 7.940 0.277) 7.945 7.397 ( 0.000 -7.343 -10.789) 13.050 7.856 ( 0.000 -1.266 -3.960) 4.158 7.979 ( 0.000 5.909 -7.774) 9.765 7.998 ( 0.000 8.928 -5.508) 10.491 8.010 ( 0.000 1.920 9.652) 9.841 8.457 ( 0.000 -6.987 5.535) 8.914 8.619 ( 0.000 0.299 -13.666) 13.669 8.740 ( 0.000 -0.470 -6.496) 6.513 8.925 ( 0.000 -0.771 -0.063) 0.773 9.027 ( 0.000 -1.534 4.900) 5.135 9.061 ( 0.000 12.049 -12.316) 17.230 9.479 ( 0.000 0.208 -4.788) 4.793 9.635 ( 0.000 3.937 -5.534) 6.792 9.732 ( 0.000 -4.331 3.360) 5.482 9.888 ( 0.000 -5.343 7.016) 8.819 10.460 ( 0.000 5.441 -3.331) 6.380 10.470 ( 0.000 6.038 -4.293) 7.409 10.966 ( 0.000 -2.080 -4.264) 4.744 11.377 ( 0.000 -30.457 21.078) 37.039 14.277 ( 0.000 0.341 5.621) 5.631 14.489 ( 0.000 -2.247 -1.223) 2.559 14.781 ( 0.000 0.668 0.030) 0.668 14.910 ( 0.000 -0.811 -0.211) 0.837 14.927 ( 0.000 26.000 -17.619) 31.408 16.053 ( 0.000 -6.114 -4.860) 7.810 16.369 ( 0.000 -2.723 2.828) 3.926 16.488 ( 0.000 -4.106 4.689) 6.233 ======================= Grid point 57 (22/80) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 11.789 16.057 14.817) 24.826 0.941 ( 21.110 12.232 14.471) 28.367 1.678 ( 21.716 27.788 29.372) 45.896 2.504 ( -11.074 2.406 -3.115) 11.753 2.805 ( -2.315 -2.880 -2.721) 4.589 2.904 ( 6.283 -11.530 0.772) 13.153 3.294 ( 3.365 -1.316 -2.865) 4.611 3.470 ( -5.414 7.776 -5.046) 10.735 3.663 ( 1.202 -3.318 -5.537) 6.566 3.859 ( -0.172 -2.164 0.162) 2.177 3.918 ( -5.517 -3.603 -6.678) 9.382 4.042 ( 3.290 1.093 8.294) 8.990 4.243 ( -3.016 -0.628 -4.889) 5.779 4.280 ( -0.738 -4.049 -8.328) 9.289 4.455 ( 4.366 3.575 3.390) 6.582 4.552 ( 3.570 0.465 -3.538) 5.048 4.645 ( 6.800 -3.934 2.220) 8.164 4.969 ( 6.827 6.573 0.612) 9.497 5.132 ( -0.903 4.553 -3.645) 5.902 5.200 ( 2.439 5.266 -0.025) 5.804 5.439 ( -2.952 -3.280 3.931) 5.910 5.584 ( -5.802 -4.379 4.326) 8.459 5.753 ( 10.068 -2.994 0.316) 10.509 5.922 ( -9.467 -4.205 7.531) 12.807 6.195 ( -0.194 -9.566 4.052) 10.391 6.283 ( 7.737 -4.614 0.529) 9.024 6.489 ( 1.330 -3.674 8.079) 8.974 6.727 ( -1.583 5.792 -10.831) 12.384 6.748 ( 0.220 4.819 -3.378) 5.889 6.916 ( -2.098 5.307 4.121) 7.039 7.014 ( -2.065 12.420 7.544) 14.678 7.185 ( -2.272 1.077 0.111) 2.517 7.288 ( 2.137 8.601 2.975) 9.349 7.440 ( 3.164 -5.828 -13.050) 14.638 7.740 ( -12.376 2.996 -3.423) 13.186 7.915 ( -6.630 0.937 10.998) 12.876 7.954 ( 0.716 1.339 -0.834) 1.732 8.072 ( 5.596 6.797 -5.058) 10.154 8.419 ( -5.270 -7.745 1.855) 9.550 8.576 ( -3.881 -0.656 -11.467) 12.124 8.770 ( -1.294 1.999 -6.405) 6.833 8.889 ( -0.763 0.715 -1.070) 1.496 9.016 ( 1.171 1.397 0.676) 1.944 9.098 ( 1.531 3.139 -4.305) 5.543 9.462 ( -4.295 0.873 0.552) 4.418 9.520 ( -4.754 -1.994 3.792) 6.400 9.779 ( 5.228 -0.585 -1.243) 5.406 10.019 ( 6.166 -5.528 0.178) 8.283 10.467 ( 0.684 5.058 -4.399) 6.738 10.487 ( 1.539 5.841 -3.660) 7.063 10.962 ( 0.801 -2.910 -4.230) 5.196 11.318 ( -4.159 -18.000 13.254) 22.737 14.251 ( -1.579 -0.899 5.659) 5.943 14.475 ( -1.453 -2.835 -0.798) 3.285 14.639 ( -5.133 8.127 0.841) 9.649 14.775 ( -7.627 2.052 -0.818) 7.940 15.295 ( 20.425 8.018 -13.972) 26.013 16.103 ( 3.311 -4.079 -5.483) 7.594 16.380 ( 0.917 -2.859 1.743) 3.472 16.465 ( -1.957 -2.723 3.967) 5.195 ======================= Grid point 58 (23/80) ======================= q-point: ( 0.29 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 19.692 12.772 9.378) 25.275 1.282 ( 16.068 14.986 13.003) 25.531 2.229 ( -16.153 4.379 0.054) 16.737 2.271 ( 34.374 13.220 16.751) 40.459 2.547 ( -18.547 6.176 -2.596) 19.720 3.180 ( 14.226 -13.455 1.316) 19.625 3.334 ( 0.576 -3.660 -1.509) 4.001 3.401 ( -1.356 4.912 -0.303) 5.105 3.674 ( 0.058 0.430 -6.441) 6.455 3.836 ( -2.892 -0.687 -1.702) 3.425 3.888 ( 2.601 -11.205 -1.324) 11.579 4.113 ( 2.826 1.951 9.209) 9.829 4.169 ( -4.101 -2.794 -1.911) 5.318 4.214 ( -4.056 -6.553 -3.869) 8.623 4.575 ( 6.689 4.541 1.985) 8.325 4.639 ( 4.917 1.795 -6.401) 8.269 4.771 ( 4.575 -4.015 -0.667) 6.123 5.100 ( -3.624 3.681 2.772) 5.863 5.138 ( 9.266 3.895 0.451) 10.062 5.242 ( -0.569 3.691 3.429) 5.070 5.341 ( -3.452 3.742 -1.011) 5.191 5.507 ( 0.058 -3.083 -0.860) 3.201 5.731 ( -9.078 -3.867 7.987) 12.695 5.934 ( 3.092 -9.531 1.966) 10.211 6.251 ( 9.444 -0.159 -0.521) 9.459 6.443 ( 6.516 -2.275 -0.968) 6.969 6.536 ( 4.914 -4.024 4.188) 7.608 6.705 ( 0.034 4.560 -10.296) 11.261 6.757 ( 0.000 3.338 -7.085) 7.832 6.886 ( -1.535 4.113 3.664) 5.718 6.980 ( -0.113 8.071 4.658) 9.319 7.149 ( -1.413 0.160 -0.026) 1.423 7.308 ( -3.455 5.246 3.423) 7.153 7.453 ( -4.279 -0.234 -1.097) 4.423 7.523 ( -4.207 0.528 -8.646) 9.630 7.751 ( -8.834 0.470 11.807) 14.754 7.978 ( -0.581 -2.301 1.504) 2.809 8.178 ( 2.524 2.357 -8.367) 9.051 8.272 ( -6.791 0.453 -1.497) 6.969 8.535 ( 2.259 -0.623 -3.901) 4.551 8.642 ( -8.605 6.303 -4.823) 11.706 8.954 ( 3.719 -2.237 -0.694) 4.395 9.032 ( -0.582 -0.033 0.178) 0.609 9.103 ( -0.828 -2.154 2.215) 3.199 9.352 ( -3.601 1.180 7.917) 8.777 9.474 ( -2.635 -1.392 0.303) 2.996 9.890 ( 5.641 -1.506 -1.846) 6.123 10.071 ( 0.021 -4.687 0.383) 4.702 10.488 ( 1.431 4.689 -5.638) 7.472 10.518 ( 1.354 5.288 -4.137) 6.849 11.015 ( 4.145 -3.396 -5.673) 7.804 11.246 ( -3.371 -8.325 3.881) 9.784 14.240 ( 0.494 -3.479 5.112) 6.203 14.424 ( -3.929 -5.379 0.812) 6.710 14.584 ( -1.284 6.592 1.375) 6.855 14.649 ( -4.547 4.513 0.640) 6.439 15.651 ( 16.197 3.881 -11.460) 20.217 16.137 ( -0.210 -1.316 -5.062) 5.235 16.396 ( 0.619 -2.330 0.444) 2.452 16.427 ( -1.641 -1.596 2.946) 3.731 ======================= Grid point 59 (24/80) ======================= q-point: ( 0.43 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 18.014 11.650 9.128) 23.314 1.655 ( 23.097 10.316 2.652) 25.435 1.891 ( -17.947 7.602 4.427) 19.987 2.122 ( -23.787 8.230 -1.540) 25.218 2.893 ( 26.029 3.070 10.019) 28.059 3.223 ( -8.564 -5.477 3.968) 10.912 3.401 ( 3.470 2.973 0.371) 4.584 3.431 ( 2.559 1.225 2.487) 3.772 3.688 ( 2.624 -0.734 -6.318) 6.880 3.771 ( -4.298 -2.065 -2.932) 5.598 3.955 ( 4.211 -9.454 -1.814) 10.507 4.050 ( -5.488 -6.888 -2.353) 9.116 4.161 ( 0.083 -7.326 5.457) 9.136 4.170 ( -0.561 -3.898 7.014) 8.044 4.702 ( 6.545 2.796 1.910) 7.369 4.731 ( 4.252 1.119 -7.042) 8.302 4.798 ( -1.042 -1.342 -4.559) 4.866 4.905 ( -12.039 7.694 5.360) 15.260 5.258 ( 4.131 8.197 -1.199) 9.257 5.322 ( -0.554 10.277 4.451) 11.213 5.328 ( 7.422 -5.551 0.209) 9.271 5.499 ( -7.426 -5.579 6.074) 11.098 5.675 ( 8.347 -5.460 -2.049) 10.183 5.864 ( -8.258 -10.664 0.848) 13.515 6.478 ( 8.310 8.600 -3.526) 12.468 6.517 ( 2.304 7.005 -0.566) 7.396 6.642 ( 4.031 -0.126 -9.646) 10.455 6.721 ( -3.202 3.783 -7.745) 9.195 6.787 ( 8.251 -3.148 -1.044) 8.893 6.869 ( 1.259 -2.709 5.779) 6.505 6.980 ( -2.758 -1.770 -0.112) 3.279 7.068 ( -10.951 -5.973 -0.542) 12.485 7.217 ( 6.249 5.131 -0.374) 8.094 7.412 ( -9.481 1.301 -6.022) 11.307 7.477 ( 4.655 6.039 13.185) 15.231 7.600 ( -7.035 3.014 9.876) 12.495 7.956 ( 1.279 -3.618 -4.144) 5.648 8.058 ( -8.157 -4.267 -10.753) 14.156 8.325 ( 6.863 9.073 -4.912) 12.391 8.476 ( -8.358 7.611 -4.720) 12.250 8.678 ( 10.581 -1.988 5.148) 11.934 8.885 ( -9.537 -2.844 6.093) 11.670 9.057 ( 2.746 -1.957 0.090) 3.373 9.092 ( -0.774 -2.766 2.087) 3.550 9.345 ( 2.153 1.258 4.360) 5.023 9.408 ( -3.797 -0.253 2.549) 4.580 9.985 ( 4.048 -2.672 -1.576) 5.100 10.046 ( -2.278 -3.717 -0.563) 4.395 10.517 ( 1.316 4.656 -5.895) 7.626 10.531 ( -0.071 4.831 -5.181) 7.084 11.101 ( 4.392 -3.862 -4.569) 7.422 11.179 ( -3.664 -5.022 -1.406) 6.373 14.269 ( 2.554 -4.981 4.221) 7.011 14.338 ( -4.368 -5.820 2.868) 7.821 14.576 ( 0.333 5.992 0.993) 6.083 14.594 ( -1.576 5.461 0.811) 5.741 15.919 ( 11.268 1.945 -8.714) 14.377 16.083 ( -5.577 0.387 -6.357) 8.465 16.402 ( 0.108 -1.411 0.711) 1.584 16.407 ( -0.504 -1.584 2.174) 2.736 ======================= Grid point 63 (25/80) ======================= q-point: ( 0.00 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 20.567 7.695) 21.959 1.206 ( 0.000 28.875 2.698) 29.001 2.177 ( 0.000 36.280 25.932) 44.595 2.275 ( 0.000 -23.947 -1.280) 23.982 2.575 ( 0.000 -10.848 -8.633) 13.864 3.038 ( 0.000 6.765 9.439) 11.613 3.178 ( 0.000 -5.714 -2.376) 6.189 3.406 ( 0.000 -14.175 0.330) 14.179 3.685 ( 0.000 5.512 -10.866) 12.184 3.863 ( 0.000 0.879 -7.597) 7.648 4.032 ( 0.000 2.793 -2.101) 3.495 4.082 ( 0.000 7.074 2.252) 7.424 4.162 ( 0.000 -9.632 -8.687) 12.971 4.295 ( 0.000 3.839 -2.786) 4.743 4.418 ( 0.000 -2.101 1.974) 2.882 4.509 ( 0.000 2.386 1.637) 2.893 4.596 ( 0.000 2.245 -1.163) 2.529 5.017 ( 0.000 4.909 2.097) 5.338 5.116 ( 0.000 -10.946 9.431) 14.448 5.278 ( 0.000 2.978 1.531) 3.349 5.365 ( 0.000 -2.791 -9.676) 10.071 5.531 ( 0.000 -4.326 7.451) 8.616 5.683 ( 0.000 6.533 0.771) 6.578 5.772 ( 0.000 -12.827 7.405) 14.811 5.998 ( 0.000 -12.570 7.174) 14.473 6.217 ( 0.000 -3.167 -1.010) 3.324 6.489 ( 0.000 8.929 -1.115) 8.998 6.842 ( 0.000 5.332 -19.333) 20.055 6.877 ( 0.000 4.682 10.783) 11.755 7.006 ( 0.000 0.950 -0.160) 0.963 7.254 ( 0.000 6.769 0.381) 6.780 7.293 ( 0.000 8.269 3.150) 8.849 7.299 ( 0.000 -0.326 -2.903) 2.921 7.456 ( 0.000 10.823 0.068) 10.823 7.816 ( 0.000 -1.358 -1.983) 2.404 7.977 ( 0.000 -3.079 -3.762) 4.861 8.050 ( 0.000 0.043 2.991) 2.991 8.091 ( 0.000 -5.427 -3.019) 6.210 8.348 ( 0.000 1.396 3.152) 3.448 8.647 ( 0.000 3.240 -6.958) 7.676 8.717 ( 0.000 -2.312 -5.948) 6.381 8.913 ( 0.000 -0.463 0.865) 0.981 8.982 ( 0.000 -2.991 4.707) 5.577 9.122 ( 0.000 -5.194 -3.008) 6.002 9.489 ( 0.000 1.010 -4.145) 4.267 9.644 ( 0.000 -4.502 1.416) 4.719 9.734 ( 0.000 5.624 -7.428) 9.317 9.833 ( 0.000 -0.318 -2.372) 2.393 10.580 ( 0.000 5.317 -1.234) 5.458 10.581 ( 0.000 6.923 -3.320) 7.678 10.909 ( 0.000 -3.918 -4.130) 5.692 10.970 ( 0.000 -14.371 16.125) 21.600 14.291 ( 0.000 1.121 4.918) 5.044 14.431 ( 0.000 -3.467 0.890) 3.580 14.799 ( 0.000 1.242 -0.038) 1.243 14.888 ( 0.000 -1.420 -0.202) 1.434 15.297 ( 0.000 14.947 -13.639) 20.234 15.904 ( 0.000 -8.959 -3.886) 9.765 16.350 ( 0.000 0.636 2.216) 2.305 16.443 ( 0.000 -1.668 2.395) 2.918 ======================= Grid point 64 (26/80) ======================= q-point: ( 0.14 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 16.254 17.058 9.183) 25.289 1.297 ( 11.866 25.980 2.224) 28.648 2.268 ( 10.711 31.021 21.020) 38.973 2.360 ( 2.087 -16.801 -3.914) 17.377 2.620 ( 8.765 -10.997 -2.862) 14.351 2.915 ( -9.243 4.008 7.822) 12.754 3.243 ( 3.201 -1.669 -2.485) 4.383 3.426 ( 1.518 -12.278 -0.287) 12.375 3.605 ( -5.971 1.428 -7.047) 9.346 3.806 ( -4.252 1.934 -7.768) 9.064 3.975 ( -4.594 3.749 -0.069) 5.930 4.093 ( -3.159 -6.739 -2.804) 7.953 4.160 ( 3.116 2.656 1.003) 4.215 4.280 ( -3.576 1.965 -1.875) 4.491 4.486 ( 4.484 0.078 1.895) 4.868 4.535 ( 5.090 -0.979 -2.069) 5.581 4.660 ( 5.477 3.101 -2.526) 6.782 5.008 ( 0.020 -3.913 4.587) 6.029 5.147 ( 2.347 -1.179 4.409) 5.132 5.316 ( 3.273 2.977 1.710) 4.744 5.384 ( 1.606 -2.071 -7.693) 8.127 5.506 ( -1.911 -1.705 6.335) 6.834 5.693 ( -2.765 -6.015 5.518) 8.618 5.795 ( 4.572 -1.545 1.814) 5.156 6.000 ( 2.364 -10.846 5.417) 12.352 6.261 ( 4.141 -3.595 1.959) 5.823 6.507 ( 1.477 8.309 -0.129) 8.440 6.836 ( -0.650 5.698 -17.775) 18.677 6.856 ( -1.630 5.571 5.006) 7.665 6.985 ( -2.048 2.575 1.882) 3.791 7.164 ( -4.140 0.687 -3.275) 5.323 7.262 ( -3.229 7.101 2.581) 8.217 7.381 ( 4.294 2.267 -3.926) 6.244 7.482 ( 1.289 10.450 2.314) 10.781 7.711 ( -11.275 -3.989 -0.137) 11.961 7.941 ( -7.255 -0.319 2.938) 7.833 7.957 ( -1.673 -0.688 0.094) 1.811 8.106 ( 0.802 -6.603 -1.776) 6.885 8.366 ( 1.577 5.176 1.846) 5.717 8.592 ( -4.099 2.979 -6.672) 8.378 8.763 ( 2.560 -2.385 -5.210) 6.276 8.907 ( -1.309 0.954 -0.186) 1.631 8.992 ( 1.406 -2.365 4.180) 5.004 9.093 ( -2.955 -5.796 -0.984) 6.580 9.477 ( -1.080 -0.173 -3.217) 3.398 9.500 ( -8.294 0.759 1.454) 8.454 9.794 ( 3.856 2.219 -3.356) 5.573 9.932 ( 5.417 -3.285 -3.169) 7.084 10.568 ( 0.005 5.258 -3.352) 6.236 10.611 ( 1.751 7.030 -1.871) 7.482 10.878 ( 0.051 -6.022 -1.635) 6.240 11.038 ( 3.605 -10.930 7.320) 13.640 14.253 ( -3.140 0.931 4.940) 5.927 14.404 ( -2.831 -4.049 1.256) 5.098 14.741 ( -3.960 3.305 0.608) 5.193 14.806 ( -5.773 0.879 -0.145) 5.841 15.472 ( 13.977 9.914 -11.699) 20.748 15.984 ( 6.431 -7.944 -4.921) 11.344 16.350 ( 0.023 0.063 1.854) 1.856 16.430 ( -1.213 -1.489 1.914) 2.711 ======================= Grid point 65 (27/80) ======================= q-point: ( 0.29 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 15.894 17.483 6.157) 24.417 1.606 ( 15.264 19.582 8.088) 26.113 2.259 ( -9.888 -2.736 -2.497) 10.559 2.597 ( 17.618 14.869 10.885) 25.494 2.666 ( -9.713 6.351 6.392) 13.249 2.956 ( 17.472 -6.816 0.253) 18.756 3.263 ( -0.398 -2.477 -3.826) 4.575 3.431 ( -0.222 -2.816 -1.104) 3.033 3.568 ( 2.394 -11.549 -0.486) 11.805 3.727 ( -3.481 2.260 -7.185) 8.298 3.893 ( -3.406 2.851 2.422) 5.059 4.013 ( -4.258 -10.290 -2.465) 11.406 4.160 ( -6.503 0.215 1.279) 6.631 4.207 ( -0.521 3.537 6.462) 7.385 4.579 ( 4.787 -1.329 -0.641) 5.009 4.634 ( 3.691 -3.890 -3.943) 6.656 4.785 ( 6.586 4.117 -3.791) 8.643 5.037 ( 2.279 -7.413 1.169) 7.843 5.190 ( 1.733 4.207 3.280) 5.609 5.334 ( -2.179 1.278 -4.953) 5.560 5.425 ( 3.281 -3.595 0.788) 4.931 5.515 ( 3.325 9.458 5.763) 11.564 5.586 ( -7.099 -8.837 3.209) 11.781 5.827 ( -1.928 -1.577 6.786) 7.228 6.200 ( 16.996 -4.324 -0.013) 17.537 6.372 ( 7.217 -4.335 3.701) 9.196 6.539 ( 2.333 4.035 2.435) 5.259 6.811 ( -1.246 5.619 -8.522) 10.283 6.845 ( 0.361 5.949 -12.543) 13.886 6.965 ( 0.199 2.988 -1.636) 3.412 7.079 ( -6.484 1.796 -0.507) 6.747 7.159 ( -7.937 -0.570 -0.875) 8.006 7.360 ( -9.868 2.643 2.508) 10.519 7.469 ( 1.471 -0.587 -5.955) 6.162 7.577 ( -0.200 6.861 6.231) 9.270 7.768 ( -8.082 1.468 5.857) 10.089 7.947 ( -1.965 -1.803 2.178) 3.443 8.086 ( -3.382 -7.332 0.525) 8.092 8.415 ( 3.643 9.567 -2.414) 10.518 8.541 ( 0.547 2.133 -3.227) 3.907 8.737 ( -5.012 2.974 -4.047) 7.095 8.909 ( 0.573 -2.571 1.418) 2.992 8.995 ( -3.084 -4.787 0.778) 5.747 9.036 ( -0.462 -3.799 3.950) 5.500 9.387 ( -3.034 2.236 1.317) 3.993 9.448 ( -2.012 -1.130 -1.066) 2.542 9.872 ( 3.893 -0.112 -2.277) 4.512 9.986 ( 0.636 -3.928 -1.250) 4.170 10.584 ( 1.587 5.356 -4.782) 7.353 10.639 ( 0.950 7.179 -2.769) 7.753 10.923 ( 3.851 -6.180 -4.849) 8.748 11.077 ( 0.436 -8.746 2.007) 8.984 14.201 ( -1.708 -0.677 4.766) 5.108 14.327 ( -4.694 -4.695 2.254) 7.011 14.687 ( -1.573 4.053 1.166) 4.501 14.718 ( -3.056 2.690 0.665) 4.125 15.747 ( 13.360 5.948 -9.629) 17.509 16.086 ( 3.157 -4.221 -5.249) 7.439 16.354 ( 0.387 -1.302 0.785) 1.569 16.402 ( -1.505 -1.325 1.050) 2.263 ======================= Grid point 66 (28/80) ======================= q-point: ( 0.43 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 14.189 12.433 8.792) 20.814 1.915 ( 18.359 15.985 3.313) 24.567 2.037 ( -11.988 6.978 4.170) 14.485 2.312 ( -20.291 10.140 2.945) 22.874 2.987 ( 14.595 5.729 2.970) 15.958 3.154 ( -2.124 -1.999 -0.874) 3.045 3.330 ( 9.622 -7.568 1.328) 12.314 3.445 ( -0.496 -3.287 1.903) 3.830 3.634 ( 3.471 -9.527 -4.157) 10.959 3.681 ( -1.438 0.563 -6.887) 7.058 3.862 ( 1.375 0.819 4.478) 4.755 3.934 ( -4.075 -5.233 0.087) 6.634 4.068 ( -1.340 -2.253 3.460) 4.340 4.135 ( -6.290 -0.691 8.568) 10.651 4.655 ( 2.682 -3.300 -1.579) 4.536 4.675 ( 0.615 -4.976 -2.480) 5.594 4.900 ( 5.656 5.780 -4.783) 9.396 5.015 ( -5.378 1.767 -4.032) 6.950 5.228 ( 4.432 -2.592 1.036) 5.238 5.321 ( -1.767 -4.274 -2.938) 5.480 5.450 ( -2.715 -3.476 0.669) 4.461 5.454 ( -1.442 2.021 5.068) 5.643 5.635 ( 7.305 7.277 5.968) 11.913 5.758 ( -4.976 1.712 7.440) 9.113 6.518 ( 8.518 -5.071 -0.332) 9.918 6.534 ( 11.723 -4.673 0.292) 12.624 6.630 ( 6.987 0.934 1.370) 7.181 6.788 ( -3.217 5.444 -9.112) 11.092 6.863 ( 0.711 3.240 -11.300) 11.777 6.866 ( -8.950 -3.579 -2.223) 9.892 6.946 ( -3.187 4.483 -2.262) 5.948 7.003 ( -7.353 2.446 0.123) 7.750 7.286 ( 2.933 1.530 1.125) 3.494 7.409 ( -7.306 -1.843 -4.881) 8.978 7.604 ( 2.562 6.799 7.884) 10.721 7.669 ( -3.405 4.408 3.527) 6.592 7.910 ( 0.689 -1.451 3.385) 3.746 7.988 ( -5.835 -3.188 0.553) 6.672 8.502 ( 5.403 8.730 -3.599) 10.879 8.619 ( -5.545 6.268 -4.889) 9.692 8.638 ( 7.250 -0.913 3.561) 8.129 8.810 ( -8.719 -4.904 4.496) 10.967 8.998 ( 2.166 -4.029 1.185) 4.725 9.031 ( -0.942 -3.568 2.421) 4.414 9.371 ( 0.823 1.292 0.628) 1.656 9.404 ( -2.287 -0.175 0.362) 2.322 9.937 ( 2.738 -1.996 -1.807) 3.840 9.977 ( -1.341 -3.244 -1.243) 3.723 10.619 ( 1.750 6.013 -5.062) 8.052 10.643 ( -0.580 6.715 -4.142) 7.911 11.001 ( 3.796 -6.524 -4.513) 8.794 11.060 ( -2.117 -7.244 -1.903) 7.783 14.195 ( 1.114 -2.715 4.215) 5.136 14.242 ( -3.637 -4.149 3.354) 6.457 14.673 ( -0.108 3.959 1.230) 4.147 14.681 ( -1.002 3.561 1.096) 3.858 15.967 ( 9.064 3.050 -7.599) 12.215 16.088 ( -3.146 -0.088 -5.804) 6.603 16.364 ( 0.612 -2.029 0.065) 2.120 16.378 ( -0.941 -1.626 0.465) 1.936 ======================= Grid point 70 (29/80) ======================= q-point: ( 0.00 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 0.000 23.129 3.194) 23.349 1.754 ( 0.000 28.498 -3.753) 28.745 1.820 ( 0.000 -24.283 0.459) 24.287 2.244 ( 0.000 -22.928 -6.460) 23.821 2.777 ( 0.000 25.601 17.580) 31.056 3.077 ( 0.000 -5.666 12.430) 13.661 3.109 ( 0.000 -0.399 -0.668) 0.778 3.184 ( 0.000 -8.395 0.629) 8.418 3.795 ( 0.000 6.880 -9.536) 11.759 3.916 ( 0.000 -0.634 -8.654) 8.677 3.999 ( 0.000 -2.719 -7.373) 7.858 4.051 ( 0.000 -1.802 -2.584) 3.150 4.203 ( 0.000 5.644 2.380) 6.125 4.293 ( 0.000 -3.729 3.446) 5.077 4.458 ( 0.000 4.843 -3.252) 5.833 4.523 ( 0.000 -1.420 -0.122) 1.425 4.653 ( 0.000 4.910 2.883) 5.694 4.832 ( 0.000 -14.478 10.369) 17.808 5.116 ( 0.000 6.041 3.691) 7.079 5.234 ( 0.000 -5.732 3.496) 6.714 5.381 ( 0.000 2.556 -5.885) 6.416 5.457 ( 0.000 -4.893 1.019) 4.998 5.650 ( 0.000 1.744 8.095) 8.280 5.780 ( 0.000 -10.146 7.165) 12.421 5.871 ( 0.000 11.686 -0.294) 11.690 6.079 ( 0.000 -9.871 -0.627) 9.890 6.691 ( 0.000 10.330 -4.489) 11.263 6.853 ( 0.000 -6.360 -1.335) 6.499 6.936 ( 0.000 4.358 -12.869) 13.587 6.996 ( 0.000 -1.945 -6.148) 6.448 7.348 ( 0.000 4.286 -0.154) 4.289 7.394 ( 0.000 0.598 1.909) 2.000 7.466 ( 0.000 16.561 6.959) 17.964 7.647 ( 0.000 9.643 -2.767) 10.032 7.795 ( 0.000 -4.283 -3.831) 5.746 7.819 ( 0.000 -18.988 4.646) 19.549 7.933 ( 0.000 1.667 -1.724) 2.398 8.010 ( 0.000 -4.063 0.904) 4.162 8.487 ( 0.000 9.242 -2.505) 9.575 8.638 ( 0.000 -6.288 -4.466) 7.713 8.757 ( 0.000 8.529 0.186) 8.531 8.911 ( 0.000 0.365 1.874) 1.909 8.932 ( 0.000 -1.991 3.512) 4.037 8.950 ( 0.000 -11.127 2.347) 11.372 9.519 ( 0.000 2.162 -2.828) 3.560 9.570 ( 0.000 -3.339 -0.869) 3.450 9.816 ( 0.000 2.912 -5.423) 6.156 9.842 ( 0.000 0.135 -5.418) 5.419 10.672 ( 0.000 4.809 1.861) 5.156 10.709 ( 0.000 6.491 -3.574) 7.410 10.778 ( 0.000 -7.153 7.305) 10.224 10.821 ( 0.000 -5.399 -3.886) 6.652 14.320 ( 0.000 2.064 3.976) 4.480 14.369 ( 0.000 -3.049 2.654) 4.042 14.827 ( 0.000 1.620 -0.115) 1.624 14.858 ( 0.000 -1.698 -0.172) 1.707 15.535 ( 0.000 11.111 -8.699) 14.111 15.728 ( 0.000 -9.706 -5.698) 11.255 16.376 ( 0.000 1.812 1.184) 2.165 16.411 ( 0.000 -1.811 1.394) 2.285 ======================= Grid point 71 (30/80) ======================= q-point: ( 0.14 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 13.512 19.469 4.051) 24.042 1.763 ( 5.894 15.238 -1.037) 16.371 2.013 ( 12.253 -9.941 -0.965) 15.808 2.308 ( 6.725 -20.911 -3.783) 22.289 2.800 ( 3.650 20.092 14.057) 24.791 2.955 ( -5.385 0.007 7.399) 9.151 3.224 ( 4.321 -4.444 1.675) 6.421 3.228 ( 4.705 -4.132 1.763) 6.505 3.684 ( -9.379 7.003 -7.112) 13.697 3.837 ( -7.030 -6.115 -6.840) 11.558 3.945 ( -3.825 1.838 -5.584) 7.014 4.014 ( -3.061 -1.695 -2.273) 4.173 4.249 ( 1.756 3.885 4.341) 6.084 4.293 ( -2.895 -0.776 3.921) 4.935 4.486 ( 2.445 0.258 -0.547) 2.519 4.512 ( 1.022 -2.023 -1.221) 2.574 4.722 ( 6.081 4.225 -1.501) 7.555 4.845 ( 2.925 -9.186 6.088) 11.402 5.180 ( 4.611 4.041 3.533) 7.077 5.273 ( 2.993 -5.195 2.797) 6.616 5.379 ( -0.854 1.854 -4.698) 5.122 5.465 ( 0.684 -5.903 -0.315) 5.951 5.631 ( -0.517 4.947 6.734) 8.372 5.786 ( 1.184 -9.307 7.290) 11.881 5.936 ( 6.971 9.666 0.213) 11.919 6.127 ( 4.785 -9.433 1.596) 10.697 6.708 ( 0.924 10.340 -5.211) 11.615 6.857 ( 0.112 -4.932 -5.105) 7.099 6.946 ( 1.213 5.054 -11.573) 12.687 7.016 ( 1.558 -1.484 -2.362) 3.196 7.213 ( -11.147 7.381 0.795) 13.392 7.324 ( -7.192 -1.263 1.308) 7.419 7.476 ( 0.347 5.603 0.912) 5.687 7.595 ( -11.042 -4.464 0.048) 11.911 7.699 ( 2.265 8.666 0.116) 8.958 7.894 ( -0.300 -9.612 1.868) 9.796 7.917 ( -1.703 0.373 -0.588) 1.840 7.960 ( -2.453 -3.799 2.932) 5.390 8.520 ( 2.982 9.069 -2.274) 9.814 8.665 ( 1.673 -3.647 -4.305) 5.885 8.715 ( -2.911 5.619 1.336) 6.468 8.888 ( -2.926 -7.646 3.381) 8.857 8.945 ( 0.400 -1.282 0.635) 1.486 8.963 ( 1.484 -2.703 2.227) 3.804 9.483 ( -2.850 0.904 -2.487) 3.889 9.502 ( -5.070 -0.750 -1.182) 5.260 9.845 ( 2.264 2.721 -3.759) 5.163 9.888 ( 3.060 -1.924 -4.042) 5.422 10.661 ( 0.092 4.835 -2.020) 5.241 10.745 ( 2.404 7.132 -1.083) 7.604 10.759 ( 0.323 -5.904 -0.438) 5.929 10.878 ( 3.422 -7.225 0.625) 8.019 14.282 ( -3.509 2.148 4.065) 5.784 14.334 ( -3.410 -3.307 2.864) 5.547 14.785 ( -3.113 1.671 0.354) 3.551 14.807 ( -3.870 -0.643 0.202) 3.928 15.653 ( 10.314 9.364 -8.344) 16.238 15.824 ( 8.296 -8.850 -6.002) 13.534 16.369 ( -0.716 1.576 0.931) 1.966 16.401 ( -1.021 -1.700 1.066) 2.251 ======================= Grid point 72 (31/80) ======================= q-point: ( 0.29 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 11.719 15.391 4.241) 19.804 1.958 ( 11.087 8.738 3.803) 14.620 2.160 ( 3.125 1.088 0.921) 3.435 2.451 ( 4.040 -17.315 5.428) 18.590 2.939 ( 7.510 8.354 2.710) 11.555 2.964 ( 9.491 4.286 2.350) 10.676 3.262 ( -2.404 0.859 -1.956) 3.216 3.296 ( 2.410 -5.316 1.962) 6.158 3.537 ( -2.795 5.928 -1.486) 6.720 3.705 ( -5.105 -9.419 -3.382) 11.235 3.885 ( -1.725 3.960 -2.676) 5.082 3.954 ( -2.587 -0.897 -1.004) 2.917 4.164 ( -7.570 1.519 4.327) 8.851 4.228 ( -4.773 -2.619 6.911) 8.798 4.537 ( 2.868 -1.576 0.394) 3.296 4.562 ( 2.929 -2.924 0.052) 4.139 4.859 ( 6.946 4.106 -6.497) 10.359 4.939 ( 5.262 -4.040 -2.776) 7.191 5.244 ( 1.006 2.051 2.101) 3.104 5.304 ( -2.315 -4.045 -1.515) 4.901 5.349 ( 0.788 0.661 -0.876) 1.351 5.444 ( -1.980 -7.131 1.140) 7.488 5.698 ( 6.461 9.432 7.201) 13.512 5.825 ( 2.208 -2.419 9.446) 9.998 6.158 ( 15.378 2.091 0.008) 15.519 6.263 ( 9.278 -6.974 3.470) 12.114 6.681 ( -4.266 9.774 -2.285) 10.907 6.840 ( -2.645 -4.950 -8.343) 10.055 6.964 ( -1.665 6.312 -9.909) 11.866 7.012 ( -2.995 4.391 -2.066) 5.703 7.059 ( -3.330 -3.234 -5.785) 7.417 7.111 ( -8.880 -4.623 -0.090) 10.012 7.415 ( -7.322 3.223 0.590) 8.022 7.465 ( -3.167 -0.876 -1.090) 3.462 7.725 ( 0.372 8.220 1.385) 8.344 7.804 ( -4.409 1.538 3.072) 5.590 7.903 ( -1.588 -2.386 5.326) 6.048 7.938 ( -0.625 -7.600 4.485) 8.847 8.583 ( 2.468 8.343 -1.805) 8.886 8.638 ( -1.192 7.720 -0.151) 7.813 8.720 ( 0.872 -4.866 -1.577) 5.189 8.806 ( -4.924 -9.127 3.843) 11.060 8.937 ( -0.825 1.178 0.528) 1.532 8.981 ( -0.091 -2.702 1.958) 3.338 9.420 ( -2.843 1.131 -1.711) 3.506 9.434 ( -2.184 -0.520 -1.791) 2.872 9.887 ( 1.905 1.560 -2.190) 3.295 9.926 ( 0.906 -2.585 -1.961) 3.369 10.687 ( 2.365 5.638 -4.480) 7.580 10.778 ( 0.890 6.843 -2.352) 7.291 10.801 ( 3.371 -5.669 -3.602) 7.515 10.924 ( 1.072 -7.794 -0.393) 7.877 14.209 ( -3.379 1.437 4.204) 5.582 14.253 ( -4.357 -3.167 3.368) 6.353 14.738 ( -1.520 1.528 0.995) 2.374 14.748 ( -2.006 0.534 0.890) 2.259 15.865 ( 10.366 6.514 -7.540) 14.378 15.986 ( 7.177 -6.149 -5.943) 11.164 16.352 ( -0.894 0.853 0.120) 1.242 16.376 ( -1.446 -1.462 0.264) 2.073 ======================= Grid point 73 (32/80) ======================= q-point: ( 0.43 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 8.097 8.499 7.514) 13.938 2.077 ( -0.746 -0.568 5.803) 5.879 2.244 ( 8.464 14.620 4.660) 17.524 2.416 ( -6.722 -1.452 5.945) 9.090 3.053 ( 3.375 2.174 -4.834) 6.284 3.115 ( -0.146 -3.323 -5.375) 6.322 3.229 ( 3.824 -1.232 1.773) 4.392 3.302 ( -1.448 -8.065 2.311) 8.514 3.589 ( 5.170 2.878 -0.464) 5.936 3.652 ( -1.684 -3.218 -2.584) 4.458 3.906 ( 3.889 3.874 2.088) 5.873 3.937 ( 1.153 2.446 2.241) 3.512 4.035 ( -4.323 -0.308 2.475) 4.991 4.102 ( -7.706 -3.935 6.110) 10.593 4.586 ( 1.913 -2.419 1.635) 3.491 4.600 ( 0.678 -3.021 1.530) 3.453 4.970 ( 4.608 2.735 -10.389) 11.690 5.012 ( 1.509 -1.073 -9.792) 9.965 5.188 ( -3.294 -1.711 -3.503) 5.104 5.219 ( -5.114 -4.917 -4.225) 8.257 5.412 ( 3.950 1.260 5.272) 6.707 5.448 ( 0.651 -1.596 7.191) 7.395 5.808 ( 4.117 7.559 9.785) 13.032 5.849 ( -0.148 3.552 10.740) 11.313 6.429 ( 6.127 -2.849 2.197) 7.105 6.439 ( 8.055 -3.775 1.695) 9.056 6.636 ( 2.856 1.213 2.050) 3.719 6.719 ( -6.566 -7.397 1.640) 10.026 6.888 ( -3.070 3.994 -12.772) 13.729 6.913 ( -3.597 1.335 -14.771) 15.262 7.069 ( 0.670 4.069 -5.572) 6.932 7.083 ( 0.866 3.315 -7.591) 8.328 7.294 ( -3.172 1.034 -0.248) 3.346 7.351 ( -7.069 -3.944 -3.502) 8.820 7.726 ( 0.301 5.593 5.259) 7.683 7.751 ( -2.024 3.209 4.786) 6.107 7.888 ( 1.105 -0.806 8.142) 8.256 7.922 ( -1.481 -3.904 6.465) 7.696 8.601 ( 1.805 2.865 1.993) 3.929 8.672 ( -4.592 -3.020 2.528) 6.050 8.683 ( 3.366 5.137 -1.535) 6.330 8.742 ( -2.254 -0.739 -2.163) 3.210 8.935 ( 0.872 -1.501 1.978) 2.632 8.962 ( -1.521 -3.410 2.281) 4.375 9.391 ( -0.374 0.794 -1.894) 2.088 9.400 ( -1.227 -0.277 -1.757) 2.161 9.917 ( 1.165 -0.144 -1.640) 2.017 9.931 ( -0.268 -1.605 -1.480) 2.200 10.738 ( 2.573 6.611 -4.691) 8.504 10.776 ( -1.137 7.220 -3.485) 8.097 10.870 ( 3.326 -7.008 -4.320) 8.879 10.919 ( -1.529 -7.587 -2.629) 8.174 14.168 ( -0.689 -0.240 4.153) 4.216 14.185 ( -2.353 -1.988 3.857) 4.936 14.722 ( -0.278 1.371 1.294) 1.906 14.725 ( -0.543 1.105 1.285) 1.779 16.026 ( 5.729 2.996 -6.329) 9.047 16.072 ( 1.213 -1.702 -5.600) 5.977 16.340 ( -0.169 -0.347 -0.831) 0.916 16.350 ( -1.087 -1.218 -0.618) 1.746 ======================= Grid point 98 (33/80) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 0.000 19.632) 19.632 1.294 ( 0.000 0.000 29.205) 29.205 1.966 ( 0.000 0.000 40.377) 40.377 2.569 ( 0.000 0.000 0.183) 0.183 2.780 ( 0.000 0.000 -8.782) 8.782 2.914 ( 0.000 0.000 -5.076) 5.076 3.065 ( 0.000 0.000 -5.053) 5.053 3.384 ( 0.000 0.000 -2.226) 2.226 3.554 ( 0.000 0.000 -7.148) 7.148 3.837 ( 0.000 0.000 -10.074) 10.074 3.859 ( 0.000 0.000 6.985) 6.985 4.007 ( 0.000 0.000 -10.129) 10.129 4.149 ( 0.000 0.000 -7.734) 7.734 4.309 ( 0.000 0.000 -1.207) 1.207 4.445 ( 0.000 0.000 14.845) 14.845 4.593 ( 0.000 0.000 -1.128) 1.128 4.686 ( 0.000 0.000 2.424) 2.424 4.752 ( 0.000 0.000 8.602) 8.602 4.935 ( 0.000 0.000 -12.589) 12.589 5.079 ( 0.000 0.000 1.773) 1.773 5.622 ( 0.000 0.000 -1.572) 1.572 5.643 ( 0.000 0.000 8.517) 8.517 5.957 ( 0.000 0.000 10.382) 10.382 6.094 ( 0.000 0.000 -0.172) 0.172 6.097 ( 0.000 0.000 -28.201) 28.201 6.406 ( 0.000 0.000 4.054) 4.054 6.460 ( 0.000 0.000 6.444) 6.444 6.830 ( 0.000 0.000 6.690) 6.690 6.935 ( 0.000 0.000 17.053) 17.053 7.033 ( 0.000 0.000 7.270) 7.270 7.035 ( 0.000 0.000 -16.412) 16.412 7.086 ( 0.000 0.000 9.407) 9.407 7.195 ( 0.000 0.000 -8.548) 8.548 7.231 ( 0.000 0.000 5.613) 5.613 7.691 ( 0.000 0.000 -3.119) 3.119 7.807 ( 0.000 0.000 -3.514) 3.514 7.849 ( 0.000 0.000 -4.912) 4.912 8.245 ( 0.000 0.000 10.628) 10.628 8.340 ( 0.000 0.000 -8.550) 8.550 8.602 ( 0.000 0.000 1.300) 1.300 8.620 ( 0.000 0.000 -5.088) 5.088 8.828 ( 0.000 0.000 -3.614) 3.614 8.926 ( 0.000 0.000 0.100) 0.100 9.122 ( 0.000 0.000 2.818) 2.818 9.391 ( 0.000 0.000 -3.163) 3.163 9.516 ( 0.000 0.000 -4.022) 4.022 9.826 ( 0.000 0.000 -0.343) 0.343 10.196 ( 0.000 0.000 -11.566) 11.566 10.220 ( 0.000 0.000 11.685) 11.685 10.306 ( 0.000 0.000 -5.783) 5.783 10.880 ( 0.000 0.000 -5.337) 5.337 11.744 ( 0.000 0.000 -8.139) 8.139 14.439 ( 0.000 0.000 -0.252) 0.252 14.462 ( 0.000 0.000 11.046) 11.046 14.557 ( 0.000 0.000 -0.190) 0.190 14.777 ( 0.000 0.000 0.169) 0.169 14.910 ( 0.000 0.000 -0.528) 0.528 15.950 ( 0.000 0.000 -9.276) 9.276 16.405 ( 0.000 0.000 0.131) 0.131 16.579 ( 0.000 0.000 -0.422) 0.422 ======================= Grid point 99 (34/80) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 18.617 0.000 19.340) 26.845 1.329 ( 3.813 0.000 26.675) 26.946 2.093 ( 15.215 0.000 33.106) 36.435 2.475 ( -9.285 0.000 1.305) 9.376 2.633 ( -12.265 0.000 -8.916) 15.163 3.034 ( 10.957 0.000 -4.949) 12.023 3.220 ( 11.806 0.000 -3.119) 12.211 3.368 ( -0.958 0.000 -1.439) 1.729 3.531 ( -2.231 0.000 -7.545) 7.868 3.796 ( -1.657 0.000 -7.805) 7.979 3.879 ( 1.425 0.000 6.054) 6.219 4.065 ( 2.896 0.000 -11.802) 12.152 4.171 ( 2.729 0.000 -4.378) 5.159 4.350 ( 4.140 0.000 -0.077) 4.141 4.467 ( 1.855 0.000 16.606) 16.709 4.522 ( -2.251 0.000 -1.353) 2.627 4.799 ( 4.422 0.000 -1.420) 4.645 4.825 ( 6.927 0.000 3.603) 7.808 4.965 ( 5.231 0.000 -6.651) 8.461 5.122 ( 4.640 0.000 2.457) 5.250 5.599 ( -4.390 0.000 7.508) 8.697 5.715 ( 6.480 0.000 0.058) 6.480 5.839 ( -8.963 0.000 7.683) 11.806 6.087 ( -1.985 0.000 3.270) 3.826 6.106 ( 0.799 0.000 -26.928) 26.940 6.354 ( -4.454 0.000 2.411) 5.065 6.435 ( -0.947 0.000 3.177) 3.316 6.773 ( -4.928 0.000 0.814) 4.995 6.850 ( -5.925 0.000 7.683) 9.702 7.020 ( -4.011 0.000 0.967) 4.126 7.040 ( -1.112 0.000 11.055) 11.111 7.101 ( 4.272 0.000 -6.576) 7.842 7.220 ( 0.753 0.000 -2.553) 2.662 7.289 ( 5.496 0.000 6.487) 8.502 7.625 ( -5.538 0.000 -1.570) 5.756 7.851 ( 4.191 0.000 -4.029) 5.813 7.887 ( 0.948 0.000 -8.210) 8.265 8.174 ( -6.131 0.000 10.683) 12.317 8.327 ( 1.134 0.000 -3.097) 3.298 8.557 ( -7.161 0.000 -2.103) 7.464 8.612 ( -2.755 0.000 -4.495) 5.272 8.862 ( 4.487 0.000 -1.308) 4.673 8.943 ( 3.606 0.000 1.082) 3.765 9.140 ( 1.477 0.000 2.269) 2.708 9.405 ( 1.439 0.000 -2.929) 3.263 9.562 ( 2.737 0.000 -2.328) 3.593 9.826 ( 0.415 0.000 0.329) 0.530 10.202 ( 0.722 0.000 -11.903) 11.925 10.213 ( -1.034 0.000 7.820) 7.888 10.317 ( 0.934 0.000 -6.498) 6.565 10.885 ( 0.894 0.000 -5.079) 5.157 11.600 ( -12.083 0.000 -3.192) 12.498 14.444 ( 0.540 0.000 -0.261) 0.600 14.456 ( -0.314 0.000 10.547) 10.552 14.550 ( -0.649 0.000 -0.201) 0.679 14.746 ( -5.015 0.000 0.370) 5.028 15.058 ( 15.234 0.000 -4.232) 15.810 15.984 ( 2.501 0.000 -9.201) 9.535 16.407 ( 0.159 0.000 -0.062) 0.171 16.550 ( -2.552 0.000 0.259) 2.565 ======================= Grid point 100 (35/80) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 12.742 0.000 19.579) 23.360 1.451 ( 8.894 0.000 20.806) 22.627 2.238 ( -14.315 0.000 4.183) 14.914 2.344 ( -16.118 0.000 -5.223) 16.943 2.571 ( 30.006 0.000 18.518) 35.261 3.236 ( 6.440 0.000 -6.924) 9.456 3.387 ( 3.012 0.000 1.789) 3.503 3.416 ( 6.496 0.000 -1.059) 6.582 3.490 ( 0.253 0.000 -7.465) 7.469 3.815 ( 3.534 0.000 -5.704) 6.710 3.879 ( -2.095 0.000 3.316) 3.922 4.065 ( -2.584 0.000 -10.298) 10.617 4.268 ( 7.108 0.000 3.854) 8.086 4.461 ( 7.095 0.000 1.469) 7.245 4.501 ( 1.247 0.000 16.791) 16.837 4.544 ( 4.146 0.000 -2.868) 5.041 4.799 ( -2.610 0.000 -6.257) 6.780 4.980 ( 8.169 0.000 -3.520) 8.895 5.141 ( 9.515 0.000 4.923) 10.713 5.266 ( 9.571 0.000 5.486) 11.032 5.490 ( -17.722 0.000 9.249) 19.991 5.493 ( -5.204 0.000 1.796) 5.505 5.912 ( -3.755 0.000 1.138) 3.923 6.067 ( 9.617 0.000 2.330) 9.895 6.089 ( -4.784 0.000 -18.428) 19.039 6.291 ( 0.162 0.000 -4.659) 4.661 6.451 ( 1.186 0.000 -2.101) 2.413 6.657 ( -6.871 0.000 -4.331) 8.122 6.782 ( 0.440 0.000 0.670) 0.802 6.971 ( -0.729 0.000 -5.142) 5.193 6.998 ( -1.942 0.000 9.050) 9.256 7.151 ( -0.012 0.000 -7.149) 7.149 7.225 ( 0.108 0.000 4.877) 4.878 7.304 ( -6.997 0.000 0.125) 6.998 7.601 ( 5.805 0.000 12.341) 13.638 7.816 ( -6.601 0.000 -14.090) 15.559 7.962 ( 6.975 0.000 -5.727) 9.025 8.044 ( -6.533 0.000 12.614) 14.205 8.239 ( -14.709 0.000 0.463) 14.717 8.502 ( -7.803 0.000 -3.315) 8.478 8.551 ( 11.619 0.000 1.936) 11.779 8.981 ( 6.640 0.000 0.948) 6.707 9.028 ( 3.277 0.000 1.669) 3.678 9.163 ( 0.550 0.000 2.037) 2.110 9.432 ( 0.979 0.000 -1.081) 1.459 9.555 ( -3.579 0.000 3.441) 4.965 9.870 ( 4.168 0.000 -2.591) 4.908 10.167 ( -3.767 0.000 2.112) 4.319 10.227 ( 1.932 0.000 -12.397) 12.546 10.330 ( 0.074 0.000 -8.247) 8.247 10.933 ( 4.287 0.000 -4.942) 6.542 11.369 ( -10.732 0.000 -0.843) 10.765 14.457 ( 0.483 0.000 9.461) 9.473 14.459 ( 1.005 0.000 -0.276) 1.042 14.533 ( -1.132 0.000 -0.230) 1.156 14.630 ( -5.906 0.000 3.604) 6.919 15.394 ( 17.553 0.000 -8.900) 19.680 16.003 ( -1.387 0.000 -8.857) 8.965 16.413 ( 0.518 0.000 -0.182) 0.549 16.498 ( -2.489 0.000 0.761) 2.603 ======================= Grid point 101 (36/80) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 13.142 0.000 14.239) 19.377 1.696 ( 14.867 0.000 11.476) 18.781 1.947 ( -15.217 0.000 8.525) 17.443 2.012 ( -17.324 0.000 1.684) 17.405 3.124 ( 23.772 0.000 9.197) 25.489 3.302 ( 2.639 0.000 -6.522) 7.036 3.363 ( -3.442 0.000 -5.109) 6.161 3.423 ( -6.779 0.000 2.066) 7.087 3.628 ( 9.714 0.000 0.724) 9.741 3.792 ( -6.737 0.000 2.308) 7.121 3.905 ( 4.933 0.000 -5.148) 7.130 3.994 ( -4.259 0.000 -7.261) 8.418 4.412 ( 6.607 0.000 9.595) 11.650 4.497 ( -2.048 0.000 13.539) 13.693 4.616 ( 7.300 0.000 -0.752) 7.338 4.675 ( 10.587 0.000 1.766) 10.733 4.729 ( -3.754 0.000 -4.616) 5.950 5.000 ( -19.614 0.000 10.257) 22.134 5.134 ( 7.942 0.000 -2.275) 8.262 5.286 ( -7.072 0.000 4.657) 8.468 5.465 ( 12.110 0.000 4.452) 12.902 5.600 ( 15.115 0.000 -5.766) 16.177 5.715 ( -12.635 0.000 5.879) 13.936 5.898 ( -13.864 0.000 -8.870) 16.459 6.309 ( 10.339 0.000 -2.439) 10.622 6.369 ( 6.574 0.000 -9.793) 11.795 6.433 ( -3.196 0.000 -2.151) 3.853 6.513 ( -7.768 0.000 -7.742) 10.967 6.878 ( 8.137 0.000 -8.031) 11.433 6.982 ( -0.049 0.000 -13.746) 13.746 7.004 ( 3.152 0.000 4.752) 5.702 7.122 ( -1.076 0.000 -1.793) 2.091 7.125 ( -8.908 0.000 0.666) 8.933 7.182 ( -5.125 0.000 5.943) 7.848 7.753 ( 2.920 0.000 -9.846) 10.270 7.754 ( 8.218 0.000 16.718) 18.629 7.903 ( -7.211 0.000 14.515) 16.208 7.936 ( -14.327 0.000 -2.064) 14.475 8.135 ( 9.694 0.000 -4.722) 10.783 8.328 ( -9.827 0.000 -3.501) 10.432 8.816 ( 13.497 0.000 5.446) 14.555 9.014 ( -5.676 0.000 4.336) 7.143 9.093 ( 4.527 0.000 2.064) 4.975 9.153 ( -1.709 0.000 2.255) 2.830 9.443 ( 0.535 0.000 1.979) 2.050 9.475 ( -3.208 0.000 3.349) 4.638 9.968 ( 5.519 0.000 -3.492) 6.532 10.075 ( -5.410 0.000 -1.539) 5.625 10.272 ( 2.506 0.000 -11.965) 12.225 10.315 ( -1.619 0.000 -10.349) 10.475 11.043 ( 6.747 0.000 -4.277) 7.988 11.188 ( -8.229 0.000 -2.488) 8.597 14.479 ( 1.878 0.000 8.098) 8.313 14.482 ( 1.302 0.000 -0.279) 1.332 14.508 ( -1.357 0.000 -0.262) 1.382 14.534 ( -3.908 0.000 6.265) 7.384 15.702 ( 13.775 0.000 -9.646) 16.817 15.914 ( -7.876 0.000 -9.116) 12.047 16.429 ( 1.180 0.000 0.139) 1.188 16.457 ( -1.741 0.000 0.534) 1.821 ======================= Grid point 105 (37/80) ======================= q-point: ( 0.00 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 7.407 16.823) 18.381 1.286 ( 0.000 2.107 28.608) 28.685 2.208 ( 0.000 21.731 30.844) 37.730 2.552 ( 0.000 -1.591 -1.973) 2.535 2.635 ( 0.000 -20.029 -4.219) 20.468 2.915 ( 0.000 12.651 -3.366) 13.091 3.170 ( 0.000 1.605 -4.173) 4.471 3.431 ( 0.000 4.261 -3.675) 5.627 3.535 ( 0.000 -2.407 -6.114) 6.571 3.743 ( 0.000 -6.505 -8.075) 10.369 3.931 ( 0.000 5.563 3.967) 6.832 4.064 ( 0.000 5.204 -8.628) 10.076 4.140 ( 0.000 -2.707 -6.756) 7.278 4.140 ( 0.000 -8.472 5.082) 9.879 4.465 ( 0.000 -1.414 -1.302) 1.922 4.556 ( 0.000 -2.712 -1.946) 3.338 4.677 ( 0.000 0.710 16.781) 16.796 4.907 ( 0.000 10.183 1.821) 10.345 4.960 ( 0.000 3.489 -11.983) 12.480 5.159 ( 0.000 8.017 1.347) 8.129 5.639 ( 0.000 1.871 -0.402) 1.914 5.639 ( 0.000 -3.029 10.013) 10.461 5.836 ( 0.000 -10.396 8.660) 13.530 6.097 ( 0.000 -2.485 -20.370) 20.521 6.134 ( 0.000 4.131 -1.143) 4.286 6.279 ( 0.000 -12.457 5.581) 13.650 6.380 ( 0.000 -1.994 0.453) 2.044 6.693 ( 0.000 -9.586 11.809) 15.211 6.976 ( 0.000 -0.940 -0.767) 1.213 7.005 ( 0.000 -3.838 -11.204) 11.843 7.119 ( 0.000 5.030 2.252) 5.512 7.203 ( 0.000 12.180 5.419) 13.331 7.225 ( 0.000 4.829 2.909) 5.638 7.319 ( 0.000 7.740 5.696) 9.610 7.752 ( 0.000 4.299 -4.601) 6.297 7.854 ( 0.000 0.741 -5.421) 5.471 7.900 ( 0.000 8.627 -2.652) 9.026 8.161 ( 0.000 -5.477 3.972) 6.766 8.422 ( 0.000 5.892 -3.222) 6.715 8.515 ( 0.000 -7.295 -1.048) 7.370 8.639 ( 0.000 0.233 -2.727) 2.737 8.901 ( 0.000 6.570 -6.001) 8.898 8.926 ( 0.000 0.051 0.369) 0.373 9.105 ( 0.000 -1.766 2.519) 3.076 9.395 ( 0.000 0.562 -2.948) 3.001 9.555 ( 0.000 3.910 -3.349) 5.148 9.769 ( 0.000 -5.333 -0.186) 5.337 9.991 ( 0.000 -10.839 0.395) 10.846 10.364 ( 0.000 5.462 -5.950) 8.077 10.408 ( 0.000 9.507 0.280) 9.511 10.859 ( 0.000 -2.168 -5.526) 5.936 11.533 ( 0.000 -18.724 -1.022) 18.752 14.425 ( 0.000 -0.391 6.463) 6.475 14.482 ( 0.000 -0.127 2.756) 2.759 14.733 ( 0.000 16.502 -4.474) 17.098 14.783 ( 0.000 0.582 0.115) 0.594 14.902 ( 0.000 -0.792 -0.509) 0.941 15.908 ( 0.000 -4.648 -8.828) 9.976 16.388 ( 0.000 -1.544 0.151) 1.552 16.541 ( 0.000 -3.170 0.796) 3.268 ======================= Grid point 106 (38/80) ======================= q-point: ( 0.14 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 16.539 7.404 17.185) 24.974 1.349 ( 9.408 3.175 24.061) 26.029 2.288 ( 9.654 17.776 25.734) 32.733 2.443 ( -8.132 -2.623 -1.267) 8.638 2.750 ( -2.923 5.127 -2.616) 6.455 2.882 ( 7.782 -5.936 -2.626) 10.133 3.224 ( 4.269 -2.647 -3.958) 6.395 3.408 ( -1.675 3.229 -2.152) 4.226 3.534 ( -0.276 -0.930 -7.187) 7.252 3.735 ( 0.025 -5.510 -6.366) 8.419 3.929 ( 0.164 4.246 5.176) 6.697 4.088 ( 0.778 2.180 -9.070) 9.361 4.142 ( 1.288 -5.009 -2.914) 5.936 4.208 ( 5.456 -4.029 3.937) 7.843 4.477 ( 0.810 -0.581 -3.300) 3.447 4.560 ( 2.005 -0.982 3.476) 4.131 4.724 ( 3.448 -1.778 9.756) 10.499 4.960 ( 2.005 7.352 -8.337) 11.295 4.997 ( 7.156 4.752 1.070) 8.656 5.210 ( 5.060 7.824 0.970) 9.368 5.603 ( -3.792 -1.683 10.078) 10.898 5.719 ( -6.345 -3.932 6.563) 9.940 5.747 ( 5.479 -3.211 -0.148) 6.353 6.046 ( -4.824 -5.427 -1.522) 7.419 6.140 ( -1.416 0.713 -16.288) 16.365 6.285 ( 1.868 -6.042 3.396) 7.178 6.360 ( -0.248 -1.289 -1.881) 2.294 6.731 ( 2.126 -5.870 8.164) 10.277 6.841 ( -8.102 -0.827 -1.210) 8.234 7.015 ( -6.999 2.880 3.002) 8.142 7.072 ( 1.805 -2.541 -8.274) 8.841 7.172 ( -0.850 5.376 1.738) 5.713 7.238 ( -1.054 7.094 2.460) 7.582 7.406 ( 5.483 8.875 7.093) 12.615 7.679 ( -5.755 4.280 -1.797) 7.394 7.873 ( -0.386 -0.337 -6.185) 6.206 7.938 ( 3.086 6.800 -4.555) 8.747 8.115 ( -3.152 -3.760 7.581) 9.030 8.386 ( -0.702 4.245 -3.135) 5.324 8.476 ( -5.276 -5.579 0.306) 7.684 8.659 ( -1.223 2.271 -4.634) 5.303 8.875 ( 1.114 1.343 -1.123) 2.075 8.974 ( 3.534 2.950 -1.200) 4.757 9.120 ( 1.320 -2.059 2.174) 3.272 9.407 ( 1.180 0.183 -2.866) 3.105 9.576 ( 0.338 1.004 -0.849) 1.358 9.773 ( 1.305 -4.481 -0.029) 4.667 10.015 ( 1.964 -9.263 -2.517) 9.798 10.364 ( -0.245 5.560 -5.642) 7.925 10.405 ( -0.215 8.940 -2.331) 9.241 10.861 ( 0.596 -2.514 -5.192) 5.799 11.443 ( -7.838 -14.406 0.135) 16.401 14.397 ( -2.019 -1.418 7.192) 7.604 14.473 ( -0.944 -1.020 1.444) 2.004 14.658 ( -2.644 8.229 1.259) 8.735 14.762 ( -4.541 1.674 -0.207) 4.845 15.099 ( 16.377 4.811 -6.130) 18.136 15.952 ( 3.436 -3.642 -9.006) 10.304 16.387 ( 0.019 -1.768 -0.099) 1.771 16.517 ( -2.173 -2.824 0.963) 3.691 ======================= Grid point 107 (39/80) ======================= q-point: ( 0.29 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 12.854 6.171 16.798) 22.033 1.618 ( 12.390 11.247 18.505) 24.948 2.242 ( -11.119 1.188 1.578) 11.293 2.490 ( -16.397 13.197 -1.117) 21.078 2.648 ( 22.998 8.064 15.697) 28.988 3.183 ( 15.977 -8.894 -1.403) 18.339 3.285 ( 1.368 -6.107 -3.848) 7.347 3.397 ( 1.412 1.390 0.017) 1.982 3.526 ( -0.311 -0.324 -7.721) 7.734 3.752 ( 0.894 -5.434 -2.919) 6.233 3.929 ( -0.353 1.921 2.938) 3.528 4.058 ( -3.745 0.651 -6.964) 7.934 4.198 ( 4.515 -7.621 2.992) 9.350 4.324 ( 5.789 -2.523 7.731) 9.982 4.515 ( 3.270 -0.321 -4.034) 5.203 4.621 ( 3.400 -1.385 0.677) 3.733 4.762 ( 0.269 -0.379 3.103) 3.137 5.051 ( 7.544 6.840 -5.095) 11.387 5.169 ( 9.534 0.436 3.402) 10.132 5.348 ( 6.472 5.916 2.744) 9.187 5.417 ( -13.611 -4.128 8.110) 16.373 5.540 ( -6.090 3.681 5.382) 8.923 5.873 ( -7.349 -5.264 1.489) 9.161 5.952 ( 0.741 -7.295 1.820) 7.555 6.134 ( 5.308 2.430 -15.635) 16.690 6.335 ( 4.168 3.464 -4.325) 6.934 6.421 ( 4.593 -1.725 -3.190) 5.852 6.658 ( -6.462 0.657 -6.683) 9.320 6.778 ( -0.386 0.389 6.465) 6.488 6.926 ( -2.071 -2.797 -3.500) 4.936 7.089 ( -0.631 -2.798 -0.422) 2.899 7.134 ( -1.682 3.310 4.139) 5.560 7.211 ( -1.783 4.368 -3.916) 6.131 7.367 ( -8.804 4.426 0.334) 9.860 7.690 ( 6.243 6.988 13.438) 16.383 7.776 ( -7.507 -3.460 -10.233) 13.155 7.977 ( -2.961 -0.353 1.430) 3.307 8.068 ( 1.523 5.618 0.516) 5.843 8.297 ( -11.055 3.645 2.936) 12.005 8.474 ( 3.953 -1.682 -2.891) 5.178 8.592 ( 0.220 3.746 -0.402) 3.774 8.963 ( 5.949 -1.461 1.365) 6.276 9.034 ( 1.689 -0.066 0.403) 1.738 9.141 ( 0.526 -2.177 2.138) 3.097 9.429 ( 0.770 -0.433 -1.482) 1.726 9.528 ( -4.457 -2.817 4.444) 6.895 9.836 ( 4.604 -2.493 -3.211) 6.142 10.039 ( -0.064 -7.101 -4.234) 8.268 10.353 ( -0.554 6.483 -6.766) 9.387 10.400 ( -0.460 7.270 -6.690) 9.890 10.902 ( 3.908 -3.211 -5.037) 7.138 11.282 ( -8.145 -8.504 -0.448) 11.784 14.370 ( -0.575 -3.691 6.739) 7.705 14.445 ( -1.902 -3.224 1.315) 3.968 14.628 ( -0.918 6.733 2.968) 7.416 14.673 ( -3.757 3.460 2.013) 5.490 15.431 ( 16.832 3.983 -9.460) 19.714 15.991 ( -0.317 -1.424 -8.886) 9.005 16.391 ( 0.435 -2.174 -0.440) 2.260 16.471 ( -2.284 -2.439 0.878) 3.455 ======================= Grid point 108 (40/80) ======================= q-point: ( 0.43 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 18.031 9.045 9.689) 22.378 1.822 ( 9.982 11.171 14.140) 20.600 2.022 ( -11.187 6.996 8.231) 15.552 2.123 ( -19.870 11.337 2.438) 23.006 3.083 ( 17.158 -2.486 6.178) 18.404 3.267 ( -3.805 -6.426 -1.036) 7.540 3.374 ( 5.638 4.349 -3.637) 7.996 3.466 ( -0.944 2.038 -1.712) 2.824 3.568 ( 8.388 -5.926 -2.511) 10.572 3.721 ( -5.079 -6.561 -0.532) 8.314 3.930 ( 1.065 0.443 -0.322) 1.198 3.977 ( -3.726 -0.703 -3.591) 5.223 4.308 ( 6.211 -8.770 9.164) 14.123 4.387 ( -0.498 -4.979 10.669) 11.784 4.589 ( 4.095 -2.464 -4.460) 6.537 4.657 ( -1.489 -4.794 -3.780) 6.284 4.801 ( 6.967 5.526 3.393) 9.518 5.048 ( -17.281 1.948 7.199) 18.822 5.210 ( 7.831 5.884 -2.724) 10.167 5.314 ( 0.510 -2.241 0.777) 2.427 5.470 ( 3.929 5.149 7.520) 9.925 5.596 ( 11.618 1.873 -0.723) 11.790 5.665 ( -10.186 -5.902 4.596) 12.638 5.842 ( -10.358 -3.468 -3.810) 11.569 6.307 ( 7.956 2.203 -11.439) 14.107 6.427 ( -4.303 0.732 -8.052) 9.159 6.476 ( 8.884 7.088 -4.681) 12.291 6.594 ( -2.424 5.472 -4.439) 7.451 6.793 ( 4.017 -3.262 -2.775) 5.872 6.896 ( -3.319 -5.992 -8.413) 10.849 7.056 ( 0.201 -2.879 5.377) 6.103 7.116 ( -2.896 -5.629 6.056) 8.761 7.174 ( -0.568 8.116 -5.636) 9.897 7.218 ( -4.927 5.920 -1.167) 7.790 7.663 ( -0.409 -3.223 -3.256) 4.600 7.752 ( -5.675 -4.517 7.818) 10.665 7.921 ( 4.519 7.046 7.687) 11.365 8.066 ( -8.365 5.819 8.808) 13.469 8.209 ( 7.127 7.895 -6.630) 12.533 8.373 ( -8.551 4.771 -5.433) 11.198 8.788 ( 12.815 -2.783 5.414) 14.187 8.987 ( -6.383 -2.864 4.475) 8.305 9.074 ( 4.153 -2.056 1.695) 4.935 9.131 ( -1.689 -2.251 1.976) 3.439 9.434 ( 0.086 -0.904 1.528) 1.777 9.454 ( -2.366 -2.171 3.171) 4.513 9.928 ( 4.578 -3.199 -4.049) 6.898 10.006 ( -3.185 -5.060 -3.804) 7.087 10.357 ( 1.019 6.592 -9.235) 11.392 10.383 ( -1.318 6.455 -9.031) 11.179 11.004 ( 6.235 -4.022 -4.442) 8.648 11.134 ( -7.127 -5.399 -2.654) 9.327 14.374 ( 0.942 -5.000 5.308) 7.353 14.404 ( -2.044 -4.960 3.184) 6.239 14.617 ( -0.126 6.329 3.246) 7.114 14.626 ( -1.223 5.472 2.724) 6.234 15.725 ( 12.976 2.328 -9.741) 16.391 15.921 ( -7.030 0.636 -9.133) 11.543 16.406 ( 1.131 -2.326 -0.237) 2.597 16.433 ( -1.631 -2.346 0.330) 2.876 ======================= Grid point 112 (41/80) ======================= q-point: ( 0.00 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 0.000 13.660 10.787) 17.406 1.441 ( 0.000 14.302 18.545) 23.419 2.237 ( 0.000 -21.839 -2.346) 21.964 2.428 ( 0.000 -8.112 -4.880) 9.467 2.701 ( 0.000 23.871 21.625) 32.209 3.129 ( 0.000 -3.473 -1.893) 3.955 3.179 ( 0.000 13.155 3.130) 13.522 3.406 ( 0.000 -10.850 -0.636) 10.869 3.512 ( 0.000 4.274 -4.848) 6.463 3.696 ( 0.000 2.908 -6.103) 6.760 3.985 ( 0.000 -5.282 -3.087) 6.118 4.043 ( 0.000 -2.555 -0.559) 2.616 4.096 ( 0.000 4.150 -1.231) 4.329 4.216 ( 0.000 9.248 -3.240) 9.799 4.414 ( 0.000 -3.585 -2.871) 4.593 4.547 ( 0.000 3.011 -2.773) 4.094 4.669 ( 0.000 -2.382 12.425) 12.651 5.066 ( 0.000 7.285 3.045) 7.896 5.080 ( 0.000 8.662 -10.382) 13.521 5.306 ( 0.000 4.823 1.206) 4.972 5.411 ( 0.000 -18.815 11.193) 21.893 5.708 ( 0.000 -4.598 8.362) 9.543 5.713 ( 0.000 7.051 2.443) 7.462 5.926 ( 0.000 -12.737 3.420) 13.189 6.068 ( 0.000 -10.354 -1.568) 10.472 6.208 ( 0.000 0.955 -0.677) 1.170 6.440 ( 0.000 7.458 -13.121) 15.093 6.554 ( 0.000 -2.711 7.449) 7.927 6.899 ( 0.000 -6.010 -7.258) 9.423 6.911 ( 0.000 -5.987 -12.240) 13.626 7.230 ( 0.000 6.287 -0.126) 6.289 7.377 ( 0.000 10.725 7.840) 13.285 7.394 ( 0.000 6.628 5.156) 8.397 7.476 ( 0.000 8.541 1.614) 8.693 7.800 ( 0.000 0.831 -0.430) 0.936 7.862 ( 0.000 0.095 -4.731) 4.732 8.047 ( 0.000 3.020 0.216) 3.028 8.081 ( 0.000 -3.198 0.893) 3.321 8.371 ( 0.000 -4.782 -1.778) 5.102 8.550 ( 0.000 8.070 -3.300) 8.719 8.625 ( 0.000 -1.802 -2.525) 3.102 8.930 ( 0.000 0.466 0.905) 1.017 8.993 ( 0.000 0.965 -8.263) 8.320 9.057 ( 0.000 -3.205 2.250) 3.916 9.416 ( 0.000 1.808 -2.455) 3.049 9.647 ( 0.000 5.403 -2.058) 5.782 9.656 ( 0.000 -6.164 -0.172) 6.166 9.834 ( 0.000 -5.174 0.925) 5.256 10.483 ( 0.000 6.658 -6.303) 9.168 10.566 ( 0.000 7.498 0.263) 7.502 10.801 ( 0.000 -3.972 -5.966) 7.167 11.172 ( 0.000 -17.815 3.994) 18.258 14.422 ( 0.000 0.110 6.572) 6.573 14.470 ( 0.000 -1.045 3.987) 4.121 14.799 ( 0.000 1.111 -0.024) 1.112 14.882 ( 0.000 -1.371 -0.451) 1.443 15.058 ( 0.000 16.632 -9.389) 19.099 15.776 ( 0.000 -9.125 -8.066) 12.179 16.368 ( 0.000 -0.066 -0.043) 0.079 16.483 ( 0.000 -2.883 1.009) 3.054 ======================= Grid point 113 (42/80) ======================= q-point: ( 0.14 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 21.371 13.729 9.882) 27.255 1.480 ( 6.087 12.247 17.173) 21.954 2.286 ( 0.707 -12.757 -2.188) 12.963 2.545 ( 13.738 -9.515 -0.835) 16.732 2.739 ( 4.958 18.696 17.311) 25.958 3.033 ( -9.811 6.388 3.202) 12.137 3.182 ( 0.148 3.478 -3.180) 4.715 3.406 ( -0.365 -6.108 -1.067) 6.211 3.506 ( 0.397 -0.629 -3.293) 3.376 3.658 ( -2.736 1.544 -4.400) 5.407 3.983 ( -0.004 -5.941 -0.331) 5.950 4.007 ( -2.919 -2.172 -0.648) 3.696 4.170 ( 5.035 5.769 -2.834) 8.165 4.247 ( 2.256 6.397 -0.406) 6.795 4.458 ( 3.890 -2.824 -3.693) 6.062 4.528 ( -0.739 1.831 -1.652) 2.575 4.701 ( 2.528 -2.472 9.006) 9.675 5.067 ( 1.362 4.213 -1.687) 4.738 5.131 ( 3.173 8.138 -1.956) 8.951 5.313 ( 1.833 -2.372 -0.184) 3.004 5.421 ( -0.699 -9.902 8.396) 13.001 5.669 ( -2.514 -0.892 8.818) 9.213 5.794 ( 6.049 3.425 -0.413) 6.964 5.849 ( -4.707 -10.474 6.835) 13.363 6.045 ( -0.874 -8.382 -5.025) 9.811 6.287 ( 6.173 1.680 -0.024) 6.397 6.425 ( -0.571 6.812 -11.771) 13.612 6.617 ( 5.338 -3.194 7.066) 9.414 6.795 ( -5.918 -3.689 -9.903) 12.112 6.989 ( 2.560 -5.965 -10.444) 12.297 7.133 ( -10.828 8.011 5.994) 14.743 7.253 ( -3.161 5.510 -1.845) 6.615 7.403 ( -1.761 6.659 3.582) 7.764 7.571 ( 2.307 8.411 5.000) 10.053 7.716 ( -6.043 -1.756 0.048) 6.293 7.869 ( -0.649 1.495 -2.401) 2.902 8.035 ( -1.076 0.997 3.452) 3.750 8.080 ( 1.512 -1.766 -0.068) 2.326 8.367 ( -0.627 -0.599 -2.797) 2.928 8.509 ( -2.379 6.716 -0.941) 7.187 8.672 ( 2.365 -0.771 -3.762) 4.511 8.908 ( -1.085 1.952 -0.846) 2.388 9.007 ( 0.737 -1.176 -4.182) 4.407 9.068 ( 1.066 -3.316 2.046) 4.040 9.413 ( -0.165 0.653 -2.244) 2.343 9.563 ( -5.028 -2.757 2.968) 6.456 9.730 ( 4.227 0.997 -2.590) 5.056 9.880 ( 3.583 -4.935 -2.356) 6.538 10.474 ( -0.699 5.943 -6.057) 8.514 10.566 ( -0.148 8.077 -1.657) 8.246 10.793 ( -0.203 -4.562 -5.304) 6.999 11.151 ( -2.155 -15.090 2.333) 15.421 14.386 ( -3.238 0.014 7.280) 7.967 14.444 ( -2.409 -1.727 2.908) 4.152 14.761 ( -2.507 2.792 1.418) 4.011 14.801 ( -4.503 1.811 -0.241) 4.859 15.249 ( 14.421 10.607 -9.460) 20.247 15.842 ( 5.650 -7.916 -8.544) 12.946 16.362 ( -0.642 -0.465 -0.269) 0.837 16.464 ( -1.821 -2.720 0.843) 3.380 ======================= Grid point 114 (43/80) ======================= q-point: ( 0.29 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 13.607 14.850 11.292) 23.091 1.839 ( 16.754 12.526 13.805) 25.063 2.252 ( -3.302 -1.488 2.142) 4.208 2.759 ( -17.453 10.546 3.001) 20.612 2.827 ( 12.740 7.022 7.558) 16.394 2.964 ( 16.480 -7.659 1.012) 18.201 3.202 ( 2.857 -2.269 -1.399) 3.907 3.410 ( 1.610 -0.438 -0.977) 1.934 3.531 ( 1.363 -1.915 -5.347) 5.840 3.611 ( -2.244 -3.609 -1.121) 4.395 3.953 ( -2.221 -0.993 0.588) 2.502 3.991 ( 0.568 -6.215 4.177) 7.510 4.174 ( -2.871 4.016 -0.089) 4.938 4.325 ( 3.813 1.907 2.855) 5.131 4.531 ( 2.728 1.614 -2.949) 4.329 4.545 ( 2.556 -2.864 -4.604) 5.995 4.746 ( 2.149 -3.111 2.553) 4.562 5.099 ( -0.194 -6.568 2.893) 7.179 5.192 ( 3.406 4.426 -2.766) 6.233 5.300 ( -5.121 -4.568 3.434) 7.673 5.424 ( 3.700 -0.677 -0.750) 3.836 5.661 ( 1.218 7.063 7.091) 10.083 5.706 ( -5.215 -9.084 5.949) 12.046 5.927 ( 0.782 4.782 3.699) 6.096 6.143 ( 12.847 -1.964 -8.455) 15.505 6.399 ( 5.078 2.376 -2.461) 6.123 6.441 ( 2.377 4.155 -8.728) 9.954 6.673 ( -6.100 -0.355 -9.647) 11.419 6.731 ( 5.871 -3.424 7.234) 9.926 6.934 ( -6.604 2.618 -2.577) 7.557 7.021 ( -0.580 -3.629 -4.679) 5.950 7.148 ( -9.338 0.774 0.328) 9.376 7.342 ( -4.016 4.895 -3.519) 7.244 7.456 ( -8.139 4.876 5.623) 11.029 7.688 ( -2.998 -2.492 -1.661) 4.237 7.833 ( -0.365 6.023 8.276) 10.242 8.002 ( -2.550 2.489 2.604) 4.413 8.133 ( 2.332 -2.914 1.604) 4.062 8.358 ( -0.014 6.222 -2.343) 6.648 8.502 ( 2.325 4.784 -1.003) 5.412 8.667 ( -1.730 3.324 -2.473) 4.490 8.938 ( 3.850 -1.037 0.656) 4.041 8.998 ( -2.035 -4.269 -0.066) 4.730 9.086 ( 0.319 -3.585 1.907) 4.073 9.410 ( -0.240 -1.463 -1.756) 2.298 9.468 ( -4.329 -2.754 4.956) 7.133 9.811 ( 3.961 0.045 -3.486) 5.277 9.932 ( 1.220 -4.353 -4.212) 6.178 10.466 ( 0.156 5.880 -6.741) 8.946 10.555 ( -1.102 8.417 -4.890) 9.797 10.818 ( 2.995 -5.552 -5.116) 8.122 11.091 ( -3.924 -10.805 -0.720) 11.518 14.326 ( -2.372 -1.181 6.905) 7.396 14.385 ( -3.401 -2.908 3.178) 5.488 14.727 ( -1.132 3.441 2.742) 4.543 14.738 ( -1.940 3.240 1.477) 4.055 15.537 ( 14.427 7.002 -10.151) 18.979 15.939 ( 3.079 -4.430 -8.930) 10.433 16.349 ( -0.468 -1.652 -0.755) 1.876 16.422 ( -2.293 -2.648 0.340) 3.519 ======================= Grid point 115 (44/80) ======================= q-point: ( 0.43 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 18.823 13.767 8.029) 24.664 2.060 ( 7.746 13.830 12.470) 20.168 2.172 ( -4.798 7.749 8.910) 12.746 2.379 ( -20.627 14.105 3.721) 25.264 3.049 ( 8.585 -2.552 2.309) 9.249 3.133 ( 0.168 -7.343 -1.091) 7.426 3.366 ( 11.815 -5.871 1.354) 13.263 3.474 ( 3.896 -0.202 -1.207) 4.084 3.526 ( -2.536 2.205 -7.344) 8.076 3.559 ( -3.408 -9.027 -1.076) 9.708 3.934 ( 0.525 0.552 2.045) 2.182 3.972 ( -2.666 1.221 4.063) 5.011 4.185 ( 5.535 -4.787 7.412) 10.416 4.317 ( -5.088 -2.926 6.816) 8.995 4.568 ( 1.756 0.702 -4.756) 5.118 4.588 ( 0.416 -1.602 -4.121) 4.441 4.816 ( 6.180 -3.924 -3.016) 7.917 4.981 ( -9.788 -7.713 -1.267) 12.526 5.228 ( 2.206 -5.067 0.195) 5.530 5.277 ( -1.257 -3.273 0.355) 3.524 5.488 ( 4.710 -0.745 2.422) 5.348 5.603 ( -5.660 0.443 6.429) 8.577 5.757 ( 7.230 12.908 5.645) 15.835 5.883 ( -4.702 8.442 4.349) 10.597 6.372 ( 7.216 3.524 -13.670) 15.854 6.457 ( -1.799 1.647 -10.266) 10.552 6.554 ( 10.597 0.476 -3.859) 11.288 6.620 ( 1.874 -1.555 -4.440) 5.064 6.791 ( -1.492 -3.723 -0.487) 4.040 6.843 ( -5.893 4.724 -4.305) 8.694 6.958 ( -1.907 -7.072 4.488) 8.590 7.009 ( -2.948 -3.675 1.150) 4.850 7.268 ( -1.816 2.041 -3.732) 4.625 7.323 ( -6.104 3.204 2.678) 7.396 7.647 ( 1.791 3.131 -1.491) 3.903 7.753 ( -7.432 4.515 3.252) 9.284 8.028 ( 4.645 3.473 9.159) 10.841 8.118 ( -3.686 -0.545 8.212) 9.018 8.397 ( 4.446 10.886 -6.215) 13.300 8.496 ( -4.448 7.494 -6.929) 11.133 8.733 ( 8.829 -2.158 5.560) 10.654 8.907 ( -7.511 -5.587 4.932) 10.581 9.018 ( 3.743 -3.573 0.844) 5.243 9.072 ( -1.737 -3.853 0.969) 4.336 9.403 ( -0.248 -2.334 0.601) 2.423 9.412 ( -1.359 -1.732 2.726) 3.504 9.879 ( 3.011 -1.683 -3.950) 5.245 9.925 ( -1.610 -3.287 -4.048) 5.457 10.485 ( 1.718 6.954 -7.812) 10.599 10.524 ( -1.994 7.972 -7.218) 10.937 10.901 ( 5.158 -6.657 -4.823) 9.705 11.003 ( -5.093 -8.115 -3.276) 10.125 14.303 ( 0.038 -2.592 5.828) 6.378 14.326 ( -2.290 -3.249 4.477) 5.987 14.714 ( -0.177 3.822 2.776) 4.727 14.718 ( -0.529 3.990 2.753) 4.876 15.784 ( 10.594 3.843 -9.796) 14.932 15.931 ( -4.149 0.158 -9.194) 10.088 16.352 ( 0.930 -2.928 -0.905) 3.203 16.381 ( -1.863 -2.974 -0.394) 3.531 ======================= Grid point 119 (45/80) ======================= q-point: ( 0.00 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 0.000 18.286 4.956) 18.945 1.782 ( 0.000 20.605 6.811) 21.701 1.831 ( 0.000 -21.085 0.602) 21.094 2.162 ( 0.000 -18.598 -0.992) 18.625 3.104 ( 0.000 1.719 0.459) 1.780 3.116 ( 0.000 18.143 12.996) 22.318 3.206 ( 0.000 -8.863 1.433) 8.978 3.313 ( 0.000 -1.189 9.066) 9.144 3.613 ( 0.000 6.254 -7.018) 9.400 3.735 ( 0.000 -5.285 -8.295) 9.835 3.890 ( 0.000 4.111 -1.161) 4.272 4.000 ( 0.000 -4.542 -0.932) 4.637 4.208 ( 0.000 6.565 -2.432) 7.001 4.319 ( 0.000 -4.536 -1.644) 4.825 4.413 ( 0.000 9.164 -0.678) 9.189 4.577 ( 0.000 -7.262 5.348) 9.018 4.694 ( 0.000 12.649 1.248) 12.710 5.004 ( 0.000 -19.110 3.721) 19.469 5.199 ( 0.000 6.791 4.020) 7.892 5.305 ( 0.000 11.377 0.533) 11.390 5.306 ( 0.000 -3.877 2.922) 4.855 5.545 ( 0.000 -12.892 5.195) 13.899 5.793 ( 0.000 0.312 5.370) 5.379 5.886 ( 0.000 -8.326 2.382) 8.660 5.899 ( 0.000 11.559 3.874) 12.191 6.108 ( 0.000 -9.783 3.891) 10.528 6.608 ( 0.000 9.537 -16.240) 18.833 6.624 ( 0.000 7.624 -1.709) 7.813 6.771 ( 0.000 -7.472 -5.494) 9.274 6.778 ( 0.000 -8.234 -14.985) 17.099 7.345 ( 0.000 5.664 0.209) 5.668 7.427 ( 0.000 -2.325 1.146) 2.592 7.619 ( 0.000 14.748 5.400) 15.705 7.631 ( 0.000 7.540 0.861) 7.589 7.751 ( 0.000 -5.144 -1.042) 5.248 7.905 ( 0.000 -14.438 2.826) 14.712 7.921 ( 0.000 5.257 1.162) 5.384 8.015 ( 0.000 -4.297 0.452) 4.321 8.433 ( 0.000 7.781 -1.995) 8.033 8.562 ( 0.000 -5.191 -2.151) 5.619 8.726 ( 0.000 10.335 -4.207) 11.158 8.913 ( 0.000 -8.480 -6.131) 10.464 8.948 ( 0.000 1.614 1.537) 2.228 8.994 ( 0.000 -3.174 2.103) 3.807 9.466 ( 0.000 3.541 -1.733) 3.942 9.548 ( 0.000 -5.152 -0.814) 5.216 9.738 ( 0.000 3.846 -1.184) 4.024 9.784 ( 0.000 -1.430 -0.245) 1.451 10.605 ( 0.000 6.226 -6.499) 9.000 10.706 ( 0.000 8.040 1.254) 8.137 10.713 ( 0.000 -5.296 -6.370) 8.284 10.891 ( 0.000 -12.161 3.122) 12.555 14.430 ( 0.000 0.717 6.155) 6.196 14.448 ( 0.000 -1.153 5.416) 5.537 14.823 ( 0.000 1.493 -0.194) 1.506 14.853 ( 0.000 -1.608 -0.345) 1.645 15.342 ( 0.000 13.722 -9.541) 16.712 15.579 ( 0.000 -11.624 -8.483) 14.390 16.387 ( 0.000 1.877 -0.163) 1.884 16.431 ( 0.000 -2.646 0.310) 2.664 ======================= Grid point 120 (46/80) ======================= q-point: ( 0.14 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 16.784 13.576 7.746) 22.935 1.793 ( 6.966 13.595 4.514) 15.929 2.026 ( 11.913 -8.758 2.584) 15.010 2.257 ( 11.193 -18.759 -1.085) 21.871 3.063 ( -3.426 6.741 6.543) 9.999 3.072 ( -3.160 4.765 6.812) 8.894 3.266 ( 3.741 -1.703 1.963) 4.555 3.304 ( -0.828 1.443 4.820) 5.099 3.556 ( -4.512 5.689 -4.249) 8.413 3.689 ( -3.993 -5.759 -6.942) 9.864 3.866 ( -1.190 3.121 -0.301) 3.353 3.974 ( -1.972 -4.707 -0.432) 5.122 4.280 ( 4.979 5.291 -2.688) 7.747 4.347 ( 0.789 -0.137 0.690) 1.057 4.442 ( 2.833 5.122 -1.854) 6.140 4.574 ( -0.765 -4.809 6.289) 7.954 4.690 ( 0.603 9.085 -1.096) 9.171 4.954 ( -3.377 -15.704 3.119) 16.363 5.252 ( 3.284 3.491 2.640) 5.472 5.290 ( -1.107 6.726 -2.596) 7.294 5.355 ( 3.085 -0.603 4.812) 5.748 5.531 ( -1.227 -12.741 5.119) 13.785 5.739 ( -1.598 3.776 3.913) 5.668 5.864 ( 2.450 -7.875 -0.338) 8.254 6.001 ( 6.763 10.610 6.245) 14.046 6.204 ( 7.696 -9.438 5.454) 13.344 6.567 ( -1.994 7.557 -12.645) 14.866 6.667 ( -0.032 2.494 -6.388) 6.858 6.722 ( 0.543 -0.137 -10.326) 10.341 6.855 ( 3.678 -8.124 -9.473) 13.010 7.283 ( -10.175 7.021 3.545) 12.861 7.350 ( -7.210 1.905 1.004) 7.525 7.480 ( -3.137 4.486 -0.503) 5.497 7.611 ( -8.791 -7.043 0.777) 11.290 7.743 ( 1.694 8.903 3.703) 9.790 7.918 ( -2.221 -4.829 1.389) 5.494 7.955 ( 3.813 -0.657 2.572) 4.647 8.021 ( 1.528 -3.064 2.978) 4.538 8.463 ( 2.539 7.782 -2.572) 8.580 8.584 ( 1.728 -3.446 -2.979) 4.872 8.707 ( -1.408 8.691 -2.878) 9.263 8.893 ( -1.798 -8.694 -4.865) 10.123 8.955 ( 0.430 1.689 1.527) 2.317 9.004 ( 0.898 -3.163 1.531) 3.627 9.443 ( -2.060 2.595 -0.620) 3.371 9.502 ( -3.861 -3.389 1.458) 5.340 9.776 ( 2.963 2.826 -2.502) 4.799 9.820 ( 2.997 -2.119 -2.181) 4.269 10.582 ( -1.394 5.650 -5.661) 8.119 10.682 ( -1.457 -3.018 -5.046) 6.057 10.731 ( 1.089 5.862 -1.345) 6.112 10.905 ( 0.702 -11.096 0.800) 11.147 14.393 ( -3.444 0.765 6.403) 7.311 14.414 ( -3.216 -1.387 4.904) 6.027 14.796 ( -1.917 1.363 0.793) 2.482 14.813 ( -2.762 -0.342 0.481) 2.825 15.462 ( 10.464 11.421 -9.756) 18.306 15.668 ( 7.870 -10.365 -8.871) 15.750 16.374 ( -1.277 1.627 -0.388) 2.105 16.415 ( -1.615 -2.498 0.080) 2.976 ======================= Grid point 121 (47/80) ======================= q-point: ( 0.29 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 12.691 12.396 9.068) 19.924 2.073 ( 14.762 3.660 7.754) 17.071 2.213 ( 8.766 6.882 4.006) 11.843 2.544 ( 12.830 -19.744 3.044) 23.742 2.976 ( -5.167 6.014 0.954) 7.986 3.029 ( -0.740 2.007 2.962) 3.654 3.248 ( -1.581 6.239 1.248) 6.556 3.354 ( 2.967 -4.819 3.303) 6.553 3.506 ( 0.038 3.997 -1.645) 4.323 3.609 ( -3.663 -4.236 -5.374) 7.762 3.879 ( 2.931 1.417 2.710) 4.236 3.953 ( 0.650 -3.474 1.846) 3.987 4.260 ( -6.659 5.611 3.490) 9.381 4.350 ( -1.673 -1.509 2.918) 3.687 4.513 ( 4.049 0.767 -3.499) 5.406 4.565 ( 0.635 -2.230 2.463) 3.383 4.719 ( 1.645 5.071 -5.717) 7.817 4.903 ( -2.404 -12.020 -1.335) 12.331 5.218 ( -5.760 0.102 -2.667) 6.349 5.253 ( -4.455 -3.111 -1.645) 5.677 5.424 ( 5.398 4.197 5.915) 9.041 5.546 ( 3.702 -7.509 6.535) 10.620 5.820 ( 8.617 9.021 4.196) 13.162 5.973 ( 6.484 -5.326 2.293) 8.698 6.173 ( 11.620 9.066 2.610) 14.967 6.355 ( 7.317 -7.699 3.867) 11.304 6.538 ( -0.803 5.259 -12.733) 13.800 6.621 ( -2.907 -3.462 -11.029) 11.919 6.768 ( 1.656 5.947 -3.969) 7.339 6.895 ( -0.148 -6.363 -6.975) 9.443 7.036 ( -10.884 4.921 1.511) 12.040 7.130 ( -14.456 -3.729 1.097) 14.970 7.417 ( -4.563 4.249 -0.636) 6.267 7.484 ( -6.682 -2.054 2.628) 7.468 7.741 ( -0.132 7.573 1.332) 7.690 7.885 ( -0.226 -3.766 3.820) 5.369 8.020 ( 1.014 -0.854 5.416) 5.576 8.040 ( 1.288 -1.732 4.234) 4.752 8.517 ( 3.050 8.489 -4.082) 9.901 8.606 ( 0.491 2.604 -3.251) 4.194 8.699 ( 0.812 2.948 -0.267) 3.069 8.852 ( -2.361 -9.405 -0.416) 9.706 8.957 ( -0.176 2.090 1.564) 2.617 9.016 ( -0.079 -3.636 0.844) 3.733 9.400 ( -2.067 0.709 0.276) 2.203 9.427 ( -3.329 -1.860 2.380) 4.495 9.830 ( 2.399 1.712 -3.251) 4.388 9.870 ( 1.635 -2.510 -3.492) 4.601 10.576 ( 0.981 5.909 -6.260) 8.664 10.677 ( 0.820 -1.775 -6.091) 6.397 10.740 ( 0.083 4.140 -3.176) 5.219 10.898 ( -1.597 -9.662 -2.115) 10.019 14.320 ( -3.474 0.444 6.228) 7.145 14.341 ( -3.808 -1.731 4.922) 6.459 14.770 ( -0.782 1.352 2.054) 2.580 14.777 ( -0.995 0.739 2.071) 2.413 15.681 ( 11.065 8.008 -9.907) 16.873 15.827 ( 7.356 -7.198 -9.235) 13.828 16.342 ( -1.828 0.902 -0.944) 2.246 16.374 ( -2.357 -2.290 -0.518) 3.326 ======================= Grid point 122 (48/80) ======================= q-point: ( 0.43 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 11.750 7.369 10.759) 17.553 2.247 ( 3.887 0.848 10.683) 11.400 2.367 ( 6.879 15.966 7.070) 18.767 2.557 ( -10.103 0.558 7.171) 12.402 2.953 ( 3.079 -2.920 -4.422) 6.129 3.017 ( -2.020 -6.057 -3.473) 7.268 3.289 ( 5.121 -0.365 4.048) 6.538 3.368 ( -1.796 -7.758 4.134) 8.973 3.535 ( 1.729 3.006 -4.520) 5.697 3.560 ( -1.456 0.641 -5.852) 6.064 3.966 ( 5.639 3.741 4.439) 8.093 4.038 ( 6.661 0.597 6.268) 9.166 4.118 ( -5.501 1.796 5.386) 7.906 4.242 ( -8.569 -6.098 6.349) 12.285 4.581 ( 2.310 0.028 -3.474) 4.172 4.589 ( 1.108 0.022 -2.607) 2.832 4.752 ( 2.612 0.640 -9.387) 9.765 4.834 ( -4.800 -6.756 -7.357) 11.082 5.125 ( -2.338 -3.858 -0.845) 4.590 5.148 ( -4.378 -6.111 -1.343) 7.637 5.553 ( 6.348 4.877 6.894) 10.564 5.612 ( 1.016 -0.843 7.093) 7.215 5.984 ( 6.611 9.740 6.196) 13.303 6.046 ( 0.448 4.837 6.905) 8.442 6.405 ( 8.841 1.021 -5.964) 10.713 6.457 ( 2.076 -2.369 -3.981) 5.077 6.556 ( 3.185 0.952 -11.075) 11.563 6.583 ( -0.360 -1.929 -10.474) 10.657 6.739 ( -2.983 -0.203 1.901) 3.543 6.805 ( -9.089 -6.320 2.851) 11.431 6.933 ( 0.724 2.391 -3.806) 4.552 6.969 ( -1.437 -1.594 -2.762) 3.498 7.301 ( -5.016 1.804 0.326) 5.340 7.330 ( -7.389 -1.110 2.010) 7.737 7.778 ( 3.696 8.817 1.334) 9.653 7.856 ( -3.482 3.511 3.388) 5.995 8.035 ( 1.647 -2.258 5.789) 6.428 8.058 ( -0.228 -3.990 6.118) 7.308 8.578 ( 2.835 7.153 -5.705) 9.579 8.611 ( -0.346 3.589 -4.558) 5.812 8.729 ( 2.503 1.425 4.902) 5.686 8.796 ( -3.618 -5.524 6.152) 9.025 8.962 ( 1.096 -1.238 -0.314) 1.683 8.996 ( -1.841 -3.879 -0.169) 4.297 9.374 ( -0.470 -0.551 0.988) 1.225 9.382 ( -1.334 -1.282 1.518) 2.393 9.866 ( 1.291 0.141 -3.507) 3.739 9.881 ( -0.260 -1.517 -3.550) 3.869 10.616 ( 2.865 6.986 -6.961) 10.270 10.670 ( -2.125 6.694 -6.626) 9.655 10.772 ( 3.443 -5.884 -4.796) 8.335 10.845 ( -3.585 -8.341 -4.157) 9.985 14.275 ( -1.011 -0.482 5.856) 5.963 14.283 ( -1.842 -1.367 5.384) 5.852 14.763 ( 0.004 1.444 2.756) 3.111 14.766 ( -0.264 1.185 2.862) 3.109 15.859 ( 6.640 3.821 -9.592) 12.276 15.916 ( 1.106 -1.964 -9.335) 9.604 16.316 ( -0.472 -0.609 -1.346) 1.551 16.331 ( -1.839 -2.026 -1.168) 2.975 ======================= Grid point 147 (49/80) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 0.000 0.000 14.612) 14.612 1.843 ( 0.000 0.000 24.533) 24.533 2.466 ( 0.000 0.000 1.083) 1.083 2.572 ( 0.000 0.000 -0.250) 0.250 2.698 ( 0.000 0.000 6.644) 6.644 2.819 ( 0.000 0.000 -3.946) 3.946 2.951 ( 0.000 0.000 -5.664) 5.664 3.263 ( 0.000 0.000 -7.950) 7.950 3.406 ( 0.000 0.000 -6.868) 6.868 3.775 ( 0.000 0.000 4.552) 4.552 3.828 ( 0.000 0.000 -7.155) 7.155 3.960 ( 0.000 0.000 -9.122) 9.122 4.113 ( 0.000 0.000 15.392) 15.392 4.293 ( 0.000 0.000 -0.635) 0.635 4.621 ( 0.000 0.000 4.941) 4.941 4.622 ( 0.000 0.000 7.033) 7.033 4.731 ( 0.000 0.000 -6.825) 6.825 4.773 ( 0.000 0.000 6.206) 6.206 5.035 ( 0.000 0.000 7.242) 7.242 5.177 ( 0.000 0.000 15.916) 15.916 5.534 ( 0.000 0.000 -26.471) 26.471 5.560 ( 0.000 0.000 -4.757) 4.757 5.797 ( 0.000 0.000 6.049) 6.049 6.070 ( 0.000 0.000 -1.580) 1.580 6.127 ( 0.000 0.000 4.316) 4.316 6.518 ( 0.000 0.000 -23.101) 23.101 6.521 ( 0.000 0.000 6.763) 6.763 6.616 ( 0.000 0.000 0.087) 0.087 6.825 ( 0.000 0.000 -11.196) 11.196 6.835 ( 0.000 0.000 -7.103) 7.103 7.088 ( 0.000 0.000 0.058) 0.058 7.241 ( 0.000 0.000 5.379) 5.379 7.419 ( 0.000 0.000 6.406) 6.406 7.524 ( 0.000 0.000 23.620) 23.620 7.675 ( 0.000 0.000 6.187) 6.187 7.775 ( 0.000 0.000 -1.975) 1.975 7.814 ( 0.000 0.000 4.788) 4.788 8.269 ( 0.000 0.000 -0.193) 0.193 8.409 ( 0.000 0.000 5.511) 5.511 8.534 ( 0.000 0.000 -3.653) 3.653 8.573 ( 0.000 0.000 -3.779) 3.779 8.702 ( 0.000 0.000 -9.417) 9.417 8.936 ( 0.000 0.000 0.667) 0.667 9.156 ( 0.000 0.000 0.655) 0.655 9.361 ( 0.000 0.000 0.454) 0.454 9.439 ( 0.000 0.000 -3.290) 3.290 9.748 ( 0.000 0.000 -7.142) 7.142 9.970 ( 0.000 0.000 -9.588) 9.588 10.186 ( 0.000 0.000 -5.557) 5.557 10.432 ( 0.000 0.000 9.088) 9.088 10.795 ( 0.000 0.000 -2.782) 2.782 11.563 ( 0.000 0.000 -9.157) 9.157 14.444 ( 0.000 0.000 0.793) 0.793 14.541 ( 0.000 0.000 -1.298) 1.298 14.707 ( 0.000 0.000 12.359) 12.359 14.782 ( 0.000 0.000 0.312) 0.312 14.897 ( 0.000 0.000 -0.739) 0.739 15.746 ( 0.000 0.000 -10.373) 10.373 16.411 ( 0.000 0.000 0.486) 0.486 16.561 ( 0.000 0.000 -1.178) 1.178 ======================= Grid point 148 (50/80) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 21.168 0.000 15.260) 26.095 1.834 ( -0.191 0.000 22.599) 22.600 2.461 ( -3.549 0.000 -4.565) 5.782 2.505 ( -6.562 0.000 1.315) 6.693 2.576 ( -2.026 0.000 9.346) 9.564 2.933 ( 9.083 0.000 -4.910) 10.325 3.143 ( 13.157 0.000 -4.003) 13.753 3.290 ( 3.931 0.000 -4.790) 6.197 3.368 ( -3.568 0.000 -8.053) 8.808 3.758 ( -0.168 0.000 3.506) 3.510 3.866 ( 2.163 0.000 -7.293) 7.607 3.981 ( 0.617 0.000 -3.764) 3.814 4.154 ( 5.566 0.000 9.884) 11.343 4.356 ( 6.058 0.000 0.989) 6.138 4.550 ( -3.275 0.000 4.967) 5.949 4.684 ( 6.000 0.000 5.122) 7.888 4.707 ( -0.157 0.000 -2.589) 2.593 4.971 ( 13.690 0.000 4.767) 14.496 5.003 ( -3.323 0.000 7.017) 7.764 5.227 ( 5.193 0.000 12.666) 13.689 5.582 ( 4.248 0.000 -23.214) 23.600 5.643 ( 7.997 0.000 -6.189) 10.112 5.756 ( -4.045 0.000 6.743) 7.863 6.015 ( -11.101 0.000 7.042) 13.146 6.105 ( 2.098 0.000 -0.445) 2.145 6.410 ( -9.778 0.000 2.122) 10.006 6.460 ( -6.752 0.000 -6.186) 9.158 6.518 ( -4.131 0.000 -23.895) 24.250 6.712 ( -7.785 0.000 -5.717) 9.659 6.866 ( 0.289 0.000 -6.517) 6.523 7.192 ( -3.611 0.000 6.118) 7.104 7.233 ( 5.794 0.000 5.386) 7.910 7.368 ( -3.349 0.000 0.129) 3.352 7.498 ( -1.303 0.000 19.216) 19.260 7.644 ( -0.175 0.000 5.214) 5.217 7.784 ( -2.443 0.000 -1.459) 2.845 7.860 ( 3.777 0.000 6.267) 7.317 8.325 ( -5.698 0.000 3.686) 6.786 8.334 ( 8.318 0.000 2.187) 8.600 8.490 ( -8.736 0.000 -4.431) 9.795 8.529 ( -2.405 0.000 -3.449) 4.205 8.810 ( 9.672 0.000 -4.187) 10.540 8.972 ( 4.086 0.000 1.415) 4.324 9.177 ( 2.017 0.000 1.585) 2.566 9.370 ( 1.227 0.000 -0.285) 1.260 9.495 ( 4.170 0.000 -3.414) 5.390 9.757 ( 0.796 0.000 -6.871) 6.917 9.960 ( -0.767 0.000 -10.841) 10.868 10.181 ( -0.691 0.000 -6.399) 6.437 10.378 ( -5.438 0.000 7.791) 9.501 10.804 ( 1.305 0.000 -2.574) 2.886 11.486 ( -7.174 0.000 -6.838) 9.911 14.448 ( 0.417 0.000 0.683) 0.800 14.536 ( -0.560 0.000 -1.202) 1.326 14.680 ( -1.947 0.000 9.846) 10.037 14.770 ( -1.884 0.000 2.833) 3.402 14.998 ( 10.245 0.000 -2.064) 10.450 15.781 ( 2.662 0.000 -10.357) 10.693 16.410 ( -0.096 0.000 0.375) 0.387 16.540 ( -2.022 0.000 -1.011) 2.261 ======================= Grid point 149 (51/80) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 11.175 0.000 17.995) 21.183 1.862 ( 3.411 0.000 18.975) 19.279 2.293 ( -9.912 0.000 0.883) 9.951 2.338 ( -9.991 0.000 5.306) 11.312 2.790 ( 19.915 0.000 1.891) 20.005 3.057 ( 3.394 0.000 -9.876) 10.443 3.282 ( -4.942 0.000 -9.716) 10.901 3.356 ( 7.472 0.000 -4.156) 8.550 3.463 ( 12.909 0.000 3.229) 13.307 3.785 ( 2.738 0.000 1.194) 2.987 3.884 ( -0.277 0.000 -7.221) 7.227 3.961 ( -2.540 0.000 3.011) 3.939 4.332 ( 11.668 0.000 3.631) 12.220 4.512 ( 9.625 0.000 2.461) 9.934 4.550 ( 3.544 0.000 4.959) 6.095 4.706 ( -0.168 0.000 0.091) 0.191 4.827 ( 6.352 0.000 10.670) 12.418 4.923 ( -2.504 0.000 -0.958) 2.681 5.249 ( 14.131 0.000 5.300) 15.092 5.363 ( 8.031 0.000 6.648) 10.426 5.580 ( -7.250 0.000 1.321) 7.369 5.693 ( -20.417 0.000 8.037) 21.942 5.732 ( 3.666 0.000 -9.319) 10.014 5.812 ( 5.562 0.000 -7.240) 9.130 6.132 ( 1.408 0.000 1.411) 1.994 6.224 ( -7.594 0.000 -4.991) 9.087 6.353 ( -2.691 0.000 -7.606) 8.068 6.494 ( 1.523 0.000 -24.111) 24.159 6.555 ( -8.976 0.000 -5.131) 10.339 6.798 ( -6.256 0.000 -5.243) 8.162 7.151 ( -0.279 0.000 3.633) 3.643 7.178 ( -5.910 0.000 6.070) 8.472 7.304 ( -5.922 0.000 2.620) 6.476 7.477 ( -2.414 0.000 14.351) 14.553 7.671 ( -5.760 0.000 -1.310) 5.907 7.772 ( 11.586 0.000 -1.712) 11.711 7.941 ( 4.438 0.000 8.561) 9.643 8.225 ( -4.482 0.000 4.477) 6.335 8.233 ( -15.200 0.000 -1.496) 15.273 8.442 ( -6.276 0.000 -1.645) 6.488 8.609 ( 16.695 0.000 3.647) 17.089 9.009 ( 9.760 0.000 1.212) 9.835 9.070 ( 4.766 0.000 2.090) 5.204 9.220 ( 1.899 0.000 4.163) 4.576 9.401 ( 1.611 0.000 -1.346) 2.099 9.543 ( -0.460 0.000 -3.608) 3.637 9.788 ( 3.054 0.000 -5.659) 6.430 9.955 ( 0.694 0.000 -13.662) 13.680 10.150 ( -2.619 0.000 -8.778) 9.160 10.231 ( -9.228 0.000 3.982) 10.050 10.859 ( 4.532 0.000 -2.286) 5.076 11.319 ( -9.397 0.000 -3.490) 10.024 14.460 ( 0.794 0.000 0.377) 0.879 14.521 ( -0.964 0.000 -0.927) 1.337 14.648 ( -0.998 0.000 7.719) 7.783 14.724 ( -2.585 0.000 6.418) 6.919 15.249 ( 14.499 0.000 -5.487) 15.503 15.806 ( -0.962 0.000 -9.966) 10.012 16.411 ( 0.360 0.000 0.096) 0.372 16.495 ( -2.360 0.000 -0.776) 2.484 ======================= Grid point 150 (52/80) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 7.402 0.000 14.741) 16.495 1.983 ( 6.203 0.000 14.978) 16.212 2.117 ( -7.995 0.000 8.054) 11.349 2.140 ( -9.968 0.000 10.056) 14.159 3.112 ( 3.079 0.000 -11.067) 11.487 3.183 ( 17.170 0.000 -2.269) 17.319 3.187 ( -4.601 0.000 -10.755) 11.698 3.393 ( -4.236 0.000 -3.687) 5.616 3.708 ( 11.149 0.000 5.997) 12.659 3.842 ( 2.454 0.000 -2.515) 3.513 3.871 ( -0.813 0.000 -5.188) 5.251 3.878 ( -6.317 0.000 5.372) 8.292 4.561 ( 11.107 0.000 4.061) 11.826 4.619 ( 4.147 0.000 1.643) 4.461 4.678 ( -1.370 0.000 0.165) 1.379 4.749 ( -8.312 0.000 7.461) 11.169 4.800 ( 17.724 0.000 10.153) 20.426 5.088 ( 13.173 0.000 -0.310) 13.177 5.218 ( -23.064 0.000 10.690) 25.421 5.344 ( -11.918 0.000 0.802) 11.945 5.542 ( 11.902 0.000 1.999) 12.069 5.573 ( 8.982 0.000 4.142) 9.891 5.734 ( -5.460 0.000 -4.957) 7.374 5.759 ( -9.153 0.000 -2.655) 9.530 6.192 ( 5.164 0.000 -9.094) 10.458 6.238 ( 7.167 0.000 -5.243) 8.880 6.323 ( -1.819 0.000 -8.713) 8.901 6.362 ( -10.463 0.000 -7.219) 12.712 6.562 ( 4.770 0.000 -17.316) 17.961 6.669 ( -6.313 0.000 -10.362) 12.134 7.114 ( 0.052 0.000 4.953) 4.954 7.177 ( -5.843 0.000 5.091) 7.749 7.188 ( 4.547 0.000 3.987) 6.048 7.335 ( -9.848 0.000 6.254) 11.666 7.703 ( 8.168 0.000 3.059) 8.722 7.933 ( -14.677 0.000 0.962) 14.709 7.978 ( 7.403 0.000 -5.912) 9.474 8.026 ( 3.118 0.000 6.443) 7.158 8.169 ( 0.802 0.000 7.224) 7.268 8.294 ( -8.624 0.000 2.821) 9.073 8.926 ( 14.384 0.000 5.514) 15.404 9.103 ( -2.948 0.000 4.589) 5.455 9.163 ( 5.804 0.000 4.748) 7.499 9.231 ( -1.220 0.000 6.044) 6.166 9.428 ( 1.508 0.000 -2.768) 3.152 9.482 ( -4.190 0.000 -3.424) 5.411 9.886 ( 6.834 0.000 -4.048) 7.943 9.997 ( 3.603 0.000 -14.679) 15.114 10.045 ( -9.355 0.000 -0.888) 9.397 10.080 ( -4.384 0.000 -12.149) 12.916 10.978 ( 7.485 0.000 -2.103) 7.775 11.139 ( -8.951 0.000 -2.150) 9.205 14.478 ( 1.059 0.000 -0.055) 1.061 14.500 ( -1.132 0.000 -0.520) 1.246 14.647 ( 0.819 0.000 7.541) 7.585 14.677 ( -2.144 0.000 7.742) 8.033 15.522 ( 12.875 0.000 -7.832) 15.070 15.724 ( -7.553 0.000 -9.125) 11.846 16.426 ( 1.136 0.000 -0.281) 1.170 16.454 ( -1.778 0.000 -0.593) 1.874 ======================= Grid point 154 (53/80) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 0.000 3.202 13.136) 13.520 1.829 ( 0.000 -0.932 23.829) 23.847 2.427 ( 0.000 -1.650 -1.931) 2.540 2.545 ( 0.000 -18.718 -4.299) 19.205 2.704 ( 0.000 10.404 5.346) 11.697 2.846 ( 0.000 14.865 -0.782) 14.886 3.100 ( 0.000 4.955 -2.366) 5.491 3.342 ( 0.000 7.230 -4.194) 8.358 3.397 ( 0.000 -0.123 -7.040) 7.041 3.691 ( 0.000 -5.350 1.996) 5.711 3.906 ( 0.000 7.641 -6.588) 10.089 4.018 ( 0.000 2.690 -4.399) 5.156 4.123 ( 0.000 0.910 13.705) 13.735 4.225 ( 0.000 -6.844 3.388) 7.636 4.441 ( 0.000 -7.762 -0.464) 7.776 4.578 ( 0.000 -3.802 7.504) 8.412 4.755 ( 0.000 3.578 -7.791) 8.574 4.982 ( 0.000 10.682 5.598) 12.060 5.024 ( 0.000 -3.016 11.732) 12.114 5.212 ( 0.000 5.619 5.909) 8.154 5.550 ( 0.000 1.099 -26.281) 26.304 5.632 ( 0.000 7.173 1.020) 7.246 5.814 ( 0.000 -0.595 5.967) 5.996 6.001 ( 0.000 -10.611 5.441) 11.925 6.098 ( 0.000 3.055 -1.988) 3.645 6.376 ( 0.000 -7.587 -8.384) 11.307 6.463 ( 0.000 -11.164 6.156) 12.749 6.626 ( 0.000 1.073 -12.857) 12.902 6.789 ( 0.000 -2.829 -10.133) 10.520 6.819 ( 0.000 -2.796 -2.121) 3.509 7.164 ( 0.000 4.676 0.181) 4.680 7.299 ( 0.000 7.899 4.454) 9.069 7.444 ( 0.000 -4.076 12.752) 13.387 7.460 ( 0.000 2.923 3.937) 4.903 7.721 ( 0.000 3.195 2.830) 4.269 7.795 ( 0.000 3.184 1.426) 3.489 7.970 ( 0.000 12.331 9.700) 15.689 8.211 ( 0.000 -4.914 2.083) 5.337 8.429 ( 0.000 1.823 1.406) 2.302 8.433 ( 0.000 -8.414 -5.819) 10.230 8.604 ( 0.000 1.128 -1.808) 2.130 8.744 ( 0.000 3.556 -10.473) 11.060 8.938 ( 0.000 0.163 0.581) 0.603 9.127 ( 0.000 -2.706 -0.195) 2.713 9.374 ( 0.000 1.286 1.076) 1.677 9.495 ( 0.000 5.492 -2.437) 6.008 9.715 ( 0.000 -3.184 -4.994) 5.922 9.920 ( 0.000 -4.208 -5.003) 6.538 10.232 ( 0.000 4.472 -6.571) 7.949 10.488 ( 0.000 5.107 5.962) 7.850 10.766 ( 0.000 -2.954 -3.308) 4.435 11.440 ( 0.000 -11.909 -6.586) 13.609 14.467 ( 0.000 1.714 1.313) 2.160 14.595 ( 0.000 4.032 0.990) 4.152 14.737 ( 0.000 4.754 7.397) 8.793 14.786 ( 0.000 0.450 0.243) 0.512 14.890 ( 0.000 -0.726 -0.699) 1.008 15.712 ( 0.000 -3.827 -10.008) 10.714 16.390 ( 0.000 -1.906 0.193) 1.916 16.538 ( 0.000 -2.279 -0.784) 2.410 ======================= Grid point 155 (54/80) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 20.828 3.057 13.859) 25.203 1.822 ( 1.401 -0.656 20.973) 21.030 2.386 ( -3.127 -3.223 -0.542) 4.523 2.639 ( 4.266 3.061 3.554) 6.341 2.704 ( -5.321 12.971 -2.490) 14.240 2.847 ( 10.081 -2.815 0.403) 10.474 3.135 ( 2.140 0.797 -4.592) 5.128 3.351 ( -0.071 2.929 -4.319) 5.219 3.398 ( 1.066 2.808 -4.406) 5.332 3.699 ( 1.372 -4.208 1.514) 4.678 3.920 ( 0.694 5.586 -6.706) 8.755 4.033 ( -0.050 3.861 -1.179) 4.037 4.146 ( 4.216 -1.397 9.469) 10.459 4.284 ( 5.287 -7.058 3.794) 9.600 4.451 ( 1.468 -4.189 1.092) 4.571 4.603 ( 2.015 -5.693 5.692) 8.299 4.788 ( 4.408 5.594 -5.949) 9.279 4.998 ( -2.603 -1.888 8.780) 9.351 5.088 ( 9.350 7.906 6.646) 13.932 5.254 ( 4.214 3.491 5.339) 7.645 5.588 ( 3.615 0.781 -21.746) 22.058 5.697 ( 5.824 4.501 -3.324) 8.076 5.790 ( -2.215 1.713 7.347) 7.863 5.898 ( -10.341 -9.679 6.452) 15.564 6.115 ( 0.037 0.910 -0.323) 0.966 6.325 ( -3.682 -7.009 -4.231) 8.978 6.379 ( -5.192 -5.972 -0.179) 7.916 6.535 ( -7.313 0.456 -16.681) 18.219 6.759 ( -3.874 2.972 -7.419) 8.881 6.846 ( 1.529 -2.060 -6.412) 6.907 7.194 ( -4.379 1.102 6.092) 7.583 7.263 ( 2.973 -1.423 8.823) 9.419 7.382 ( -6.103 3.892 3.915) 8.229 7.497 ( 2.150 3.015 4.271) 5.653 7.699 ( -0.225 4.204 4.777) 6.368 7.785 ( -2.357 1.317 -1.422) 3.052 7.996 ( 1.796 10.794 9.339) 14.386 8.241 ( -0.167 -5.654 5.172) 7.665 8.324 ( -0.092 -3.148 -3.801) 4.937 8.478 ( -2.853 -0.517 -0.801) 3.008 8.567 ( -2.600 2.674 -4.733) 6.026 8.818 ( 7.576 0.723 -4.609) 8.897 8.973 ( 3.315 -0.080 0.490) 3.352 9.148 ( 2.250 -2.801 0.540) 3.633 9.383 ( 0.890 1.231 0.937) 1.785 9.528 ( 2.423 3.269 -2.860) 4.973 9.728 ( 1.145 -2.673 -4.681) 5.511 9.908 ( -0.958 -4.255 -6.379) 7.727 10.226 ( -0.741 4.403 -7.133) 8.416 10.442 ( -4.570 5.756 4.476) 8.606 10.774 ( 1.103 -3.163 -3.045) 4.527 11.380 ( -5.772 -10.478 -5.134) 13.017 14.462 ( -0.458 1.120 1.462) 1.898 14.547 ( -3.409 0.708 1.893) 3.963 14.726 ( -1.131 4.652 5.384) 7.205 14.778 ( -1.288 0.794 2.832) 3.211 15.012 ( 11.414 1.800 -2.935) 11.921 15.753 ( 3.305 -3.141 -10.108) 11.089 16.387 ( -0.269 -2.122 0.099) 2.141 16.516 ( -2.017 -2.259 -0.698) 3.108 ======================= Grid point 156 (55/80) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 7.952 1.316 17.392) 19.169 1.977 ( 11.167 7.211 15.262) 20.239 2.307 ( -4.908 2.860 5.307) 7.774 2.494 ( -12.915 13.486 1.751) 18.755 2.815 ( 14.663 3.489 0.051) 15.073 3.114 ( 7.940 3.304 -5.534) 10.227 3.188 ( 6.551 -9.725 -4.519) 12.566 3.334 ( 0.284 1.862 -7.968) 8.188 3.451 ( 4.162 -2.819 2.476) 5.603 3.740 ( 1.969 -4.471 0.167) 4.888 3.918 ( -0.704 3.731 -5.630) 6.791 4.003 ( -2.458 3.483 2.950) 5.184 4.293 ( 9.768 -4.102 5.002) 11.716 4.396 ( 5.720 -8.491 2.567) 10.554 4.527 ( 6.578 -1.161 3.482) 7.532 4.621 ( -0.255 -6.641 4.112) 7.815 4.917 ( -1.474 2.066 6.512) 6.989 4.954 ( 8.003 5.341 -3.649) 10.291 5.287 ( 9.940 1.984 7.252) 12.463 5.359 ( 5.948 -0.259 1.302) 6.095 5.581 ( -15.552 -8.981 4.031) 18.406 5.665 ( -2.154 6.145 -2.734) 7.062 5.710 ( -3.305 -1.574 -2.070) 4.206 5.863 ( 5.826 4.435 -6.546) 9.821 6.058 ( -3.613 -4.699 3.260) 6.765 6.287 ( -1.688 3.132 -4.715) 5.907 6.329 ( -0.519 -0.833 -5.575) 5.660 6.436 ( 0.403 -1.322 -15.165) 15.228 6.676 ( -4.621 7.636 -10.086) 13.468 6.795 ( -6.220 0.276 -5.945) 8.608 7.119 ( -1.980 -2.171 4.671) 5.518 7.242 ( -6.839 3.353 1.472) 7.758 7.309 ( 0.309 -2.932 10.222) 10.639 7.450 ( -5.480 3.358 8.492) 10.650 7.664 ( -6.294 -0.442 -1.049) 6.396 7.837 ( 10.514 6.112 -2.889) 12.499 8.027 ( -0.379 3.435 9.948) 10.532 8.118 ( -6.885 -0.951 0.910) 7.010 8.346 ( -7.976 5.428 -0.453) 9.658 8.407 ( -1.249 -3.818 -1.429) 4.264 8.624 ( 11.689 1.638 2.898) 12.154 8.987 ( 8.538 -2.391 0.077) 8.867 9.046 ( 3.616 -2.323 1.056) 4.426 9.199 ( 2.079 -2.376 3.393) 4.635 9.403 ( 1.115 0.303 -0.084) 1.159 9.544 ( -1.488 0.061 -2.259) 2.706 9.763 ( 2.777 -1.936 -4.191) 5.388 9.894 ( -0.392 -4.510 -9.122) 10.184 10.198 ( -2.041 4.885 -8.604) 10.102 10.324 ( -7.024 7.638 -0.162) 10.378 10.823 ( 4.203 -3.698 -2.629) 6.185 11.241 ( -8.012 -7.787 -3.007) 11.570 14.453 ( -0.432 -0.632 1.650) 1.819 14.490 ( -2.310 -2.147 2.147) 3.815 14.704 ( -0.752 4.298 3.805) 5.789 14.750 ( -1.440 2.675 6.274) 6.971 15.273 ( 14.479 2.629 -6.189) 15.964 15.794 ( -0.049 -1.429 -9.945) 10.047 16.384 ( 0.197 -2.599 -0.146) 2.611 16.470 ( -2.450 -2.355 -0.627) 3.455 ======================= Grid point 157 (56/80) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 10.853 4.888 12.659) 17.376 2.121 ( 4.542 9.614 12.742) 16.596 2.199 ( -7.281 8.783 9.328) 14.737 2.245 ( -10.464 10.126 9.311) 17.284 3.089 ( 8.704 -1.529 -4.719) 10.018 3.161 ( -0.260 0.196 -8.256) 8.262 3.274 ( 5.157 4.614 -5.491) 8.834 3.374 ( -1.395 -1.930 -4.423) 5.023 3.594 ( 9.671 -8.502 2.168) 13.058 3.732 ( -3.661 -7.463 -0.430) 8.324 3.917 ( 0.962 3.218 -1.761) 3.793 3.952 ( -2.496 3.273 2.225) 4.679 4.470 ( 6.248 -8.398 6.514) 12.329 4.497 ( 4.009 -8.760 1.191) 9.707 4.612 ( 1.025 -5.381 1.935) 5.809 4.658 ( 2.259 -4.957 4.624) 7.145 4.886 ( 5.535 1.723 5.603) 8.062 5.126 ( -3.565 -2.250 3.523) 5.494 5.248 ( -5.329 4.878 4.842) 8.697 5.366 ( -4.643 1.040 2.348) 5.306 5.496 ( 8.616 -4.064 -2.092) 9.754 5.647 ( -5.747 -6.073 -7.928) 11.522 5.663 ( 5.004 9.132 6.704) 12.385 5.817 ( -8.311 4.890 2.815) 10.045 6.102 ( 6.442 -2.291 -9.697) 11.866 6.221 ( -5.034 -1.928 -11.205) 12.435 6.408 ( 7.483 8.330 -2.578) 11.490 6.496 ( 1.458 3.410 -6.239) 7.258 6.595 ( -1.944 7.167 -13.278) 15.214 6.662 ( -6.439 0.044 -9.481) 11.461 7.111 ( 1.283 -4.381 2.965) 5.443 7.153 ( -2.533 1.601 2.381) 3.827 7.275 ( -1.882 3.931 7.484) 8.661 7.325 ( -6.732 2.187 7.012) 9.964 7.648 ( 5.950 -3.500 2.643) 7.392 7.839 ( -11.806 -5.804 2.085) 13.320 8.061 ( 8.883 5.688 -6.597) 12.441 8.129 ( 3.271 8.779 5.902) 11.073 8.222 ( -3.803 4.678 2.815) 6.654 8.302 ( -7.553 0.456 3.115) 8.183 8.900 ( 13.668 -2.472 5.624) 14.985 9.071 ( -2.618 -3.311 3.683) 5.602 9.121 ( 4.905 -4.294 2.377) 6.939 9.193 ( -2.749 -3.849 4.637) 6.624 9.431 ( 1.996 0.141 -0.780) 2.148 9.485 ( -3.539 0.205 -0.599) 3.595 9.831 ( 3.727 -3.711 -5.126) 7.344 9.884 ( -1.298 -5.496 -8.287) 10.028 10.163 ( -0.690 7.591 -9.845) 12.451 10.202 ( -4.716 9.263 -7.051) 12.560 10.934 ( 6.996 -4.474 -2.338) 8.627 11.083 ( -8.093 -5.710 -2.223) 10.151 14.449 ( 0.049 -2.429 1.797) 3.022 14.458 ( -1.022 -3.083 2.031) 3.831 14.703 ( 0.596 4.442 4.995) 6.711 14.723 ( -1.336 4.053 6.342) 7.644 15.540 ( 12.345 1.848 -8.161) 14.914 15.729 ( -6.787 0.429 -9.264) 11.492 16.398 ( 1.160 -2.823 -0.462) 3.087 16.428 ( -1.897 -2.630 -0.627) 3.303 ======================= Grid point 161 (57/80) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 7.650 9.282) 12.028 1.847 ( 0.000 3.848 18.902) 19.290 2.185 ( 0.000 -19.183 -2.616) 19.360 2.368 ( 0.000 -5.992 -0.956) 6.068 2.950 ( 0.000 15.374 2.331) 15.550 3.118 ( 0.000 -0.736 1.016) 1.254 3.171 ( 0.000 17.558 -1.543) 17.626 3.367 ( 0.000 -4.792 -3.393) 5.872 3.468 ( 0.000 4.832 -0.457) 4.854 3.654 ( 0.000 1.053 -1.230) 1.619 3.984 ( 0.000 -4.875 4.235) 6.458 4.050 ( 0.000 4.749 -2.714) 5.470 4.143 ( 0.000 -0.438 9.390) 9.400 4.181 ( 0.000 7.146 -0.087) 7.147 4.344 ( 0.000 -4.304 -3.576) 5.596 4.553 ( 0.000 3.373 5.979) 6.865 4.879 ( 0.000 8.677 -9.188) 12.637 4.893 ( 0.000 -9.807 7.869) 12.573 5.144 ( 0.000 7.180 3.903) 8.173 5.335 ( 0.000 4.562 1.691) 4.866 5.518 ( 0.000 -7.424 -12.491) 14.531 5.675 ( 0.000 -9.058 -2.850) 9.496 5.813 ( 0.000 11.636 8.346) 14.319 5.881 ( 0.000 -3.507 3.086) 4.671 6.163 ( 0.000 -15.490 6.373) 16.750 6.177 ( 0.000 4.430 -2.001) 4.861 6.334 ( 0.000 -0.429 -6.648) 6.662 6.593 ( 0.000 -4.164 -11.277) 12.021 6.721 ( 0.000 -5.066 0.833) 5.134 6.740 ( 0.000 -3.956 -1.518) 4.237 7.254 ( 0.000 5.413 1.370) 5.584 7.446 ( 0.000 4.673 0.100) 4.674 7.470 ( 0.000 4.469 2.199) 4.981 7.503 ( 0.000 5.251 0.783) 5.309 7.748 ( 0.000 0.177 -2.389) 2.396 7.897 ( 0.000 5.947 6.407) 8.742 8.119 ( 0.000 -4.400 2.855) 5.245 8.133 ( 0.000 -3.936 4.408) 5.910 8.296 ( 0.000 2.196 -2.134) 3.061 8.485 ( 0.000 4.551 -3.272) 5.605 8.607 ( 0.000 -0.876 -0.093) 0.881 8.788 ( 0.000 0.060 -12.128) 12.128 8.944 ( 0.000 0.611 0.388) 0.724 9.068 ( 0.000 -3.321 -0.944) 3.453 9.408 ( 0.000 2.453 1.875) 3.088 9.622 ( 0.000 7.336 -0.661) 7.365 9.641 ( 0.000 -4.518 -1.351) 4.715 9.852 ( 0.000 -2.511 0.863) 2.655 10.335 ( 0.000 6.220 -7.670) 9.876 10.595 ( 0.000 6.088 2.467) 6.569 10.688 ( 0.000 -5.167 -4.698) 6.984 11.172 ( 0.000 -15.208 -2.814) 15.466 14.502 ( 0.000 2.065 3.211) 3.817 14.621 ( 0.000 -0.739 7.815) 7.850 14.799 ( 0.000 0.898 0.064) 0.900 14.871 ( 0.000 -1.240 -0.581) 1.369 14.917 ( 0.000 12.670 -4.249) 13.364 15.596 ( 0.000 -8.487 -9.139) 12.472 16.361 ( 0.000 -0.600 -0.445) 0.747 16.485 ( 0.000 -3.128 -0.514) 3.170 ======================= Grid point 162 (58/80) ======================= q-point: ( 0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 21.681 7.720 9.578) 24.928 1.841 ( 2.900 3.320 15.927) 16.526 2.287 ( 4.353 -8.542 2.479) 9.902 2.500 ( 15.923 -12.075 -2.646) 20.157 2.934 ( -1.470 13.628 0.527) 13.717 3.061 ( -9.214 14.341 0.935) 17.071 3.141 ( 1.555 2.154 -0.004) 2.656 3.376 ( 0.361 -2.421 -3.866) 4.575 3.449 ( -1.658 3.958 -0.229) 4.297 3.648 ( -0.222 -1.233 0.196) 1.268 3.969 ( -0.479 -3.322 0.419) 3.383 4.111 ( 4.168 4.589 -0.547) 6.223 4.121 ( -1.625 -0.973 8.645) 8.850 4.232 ( 4.395 5.068 -0.699) 6.744 4.386 ( 3.739 -4.174 -3.012) 6.362 4.550 ( -0.075 2.184 6.858) 7.198 4.885 ( 0.206 -5.610 3.325) 6.524 4.936 ( 4.470 4.856 -4.110) 7.775 5.205 ( 5.234 5.008 4.727) 8.650 5.294 ( -2.362 -1.812 -2.654) 3.989 5.556 ( 0.622 -6.846 -0.999) 6.947 5.670 ( -0.389 -5.243 -9.541) 10.893 5.779 ( -3.732 1.413 1.488) 4.259 5.881 ( 1.885 3.059 6.218) 7.181 6.067 ( -3.605 -4.908 6.755) 9.095 6.265 ( 4.613 2.025 -2.158) 5.481 6.324 ( -0.571 0.435 -5.661) 5.707 6.514 ( -5.835 -2.379 -11.221) 12.869 6.770 ( 1.353 -2.141 -4.097) 4.816 6.783 ( 4.776 -4.685 -0.486) 6.708 7.247 ( -1.217 3.741 1.929) 4.382 7.250 ( -11.357 3.645 6.149) 13.419 7.444 ( -5.164 1.325 0.508) 5.356 7.625 ( 4.783 8.882 -0.793) 10.119 7.716 ( -2.031 -1.870 0.769) 2.866 7.875 ( -0.883 6.479 3.524) 7.428 8.100 ( -2.956 -4.866 1.229) 5.825 8.142 ( 1.314 -4.640 3.877) 6.188 8.310 ( 1.912 6.361 0.919) 6.706 8.491 ( 0.176 2.643 -2.152) 3.413 8.601 ( -0.524 0.481 -3.829) 3.894 8.824 ( 4.021 -0.770 -6.347) 7.553 8.964 ( 1.513 -0.703 -0.471) 1.733 9.083 ( 1.774 -3.943 -0.698) 4.380 9.416 ( 0.525 2.402 2.757) 3.694 9.588 ( -2.097 1.280 -0.239) 2.468 9.688 ( 2.977 0.088 -2.052) 3.617 9.841 ( -0.860 -2.483 -1.119) 2.856 10.328 ( -0.758 6.099 -7.777) 9.912 10.561 ( -3.383 6.440 1.060) 7.351 10.692 ( 0.673 -5.149 -4.159) 6.653 11.140 ( -3.210 -13.833 -2.634) 14.442 14.484 ( -1.774 1.244 3.152) 3.825 14.550 ( -5.385 -0.377 5.582) 7.765 14.793 ( -1.324 1.360 0.478) 1.958 14.815 ( -1.006 2.732 3.302) 4.402 15.094 ( 12.519 7.525 -5.946) 15.770 15.655 ( 5.038 -7.402 -9.442) 13.013 16.352 ( -0.885 -0.982 -0.496) 1.412 16.464 ( -2.014 -3.089 -0.537) 3.727 ======================= Grid point 163 (59/80) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 10.077 9.444 12.567) 18.673 2.109 ( 17.369 7.189 10.932) 21.746 2.351 ( 3.359 0.245 7.851) 8.543 2.774 ( -12.201 13.760 -0.719) 18.404 2.867 ( 13.502 -8.074 -1.648) 15.818 2.989 ( 5.355 1.454 -0.003) 5.549 3.194 ( 4.310 3.346 -0.342) 5.467 3.374 ( -0.333 -0.106 -4.844) 4.857 3.424 ( -0.330 2.324 -0.929) 2.525 3.645 ( -0.529 -4.819 2.133) 5.297 3.964 ( -0.211 0.191 -0.806) 0.855 4.075 ( -2.845 2.762 1.663) 4.300 4.205 ( 5.435 -3.081 6.145) 8.764 4.318 ( 3.926 1.216 -2.116) 4.623 4.461 ( 3.312 -5.533 -3.295) 7.241 4.559 ( 1.332 1.153 8.026) 8.217 4.855 ( -3.126 -7.484 4.355) 9.206 5.051 ( 4.516 0.106 -3.915) 5.978 5.250 ( -0.721 -7.075 2.006) 7.389 5.309 ( 2.434 -2.300 -0.911) 3.470 5.474 ( -4.891 -1.231 6.086) 7.904 5.627 ( -3.611 -3.734 -9.280) 10.635 5.800 ( 5.300 4.711 -1.667) 7.284 5.939 ( 3.700 1.896 1.161) 4.316 6.071 ( 2.051 7.617 6.063) 9.949 6.299 ( -2.456 -0.162 -9.692) 9.999 6.350 ( 4.040 1.885 -2.585) 5.154 6.442 ( 0.518 0.665 -9.145) 9.184 6.784 ( 0.711 2.552 -6.815) 7.312 6.822 ( -2.928 2.175 -3.160) 4.826 7.077 ( -5.440 -2.112 8.097) 9.980 7.193 ( -3.834 -3.262 5.223) 7.254 7.317 ( -5.751 2.795 0.950) 6.464 7.574 ( -6.807 4.281 5.047) 9.494 7.674 ( -4.004 3.131 1.394) 5.270 7.964 ( 4.791 2.082 1.156) 5.350 7.984 ( -4.255 2.284 -3.165) 5.774 8.186 ( 2.684 -2.275 4.615) 5.803 8.352 ( 0.951 2.778 1.644) 3.365 8.446 ( -4.646 5.120 -4.857) 8.449 8.660 ( 7.649 1.789 1.349) 7.971 8.920 ( 4.898 -4.658 -2.542) 7.221 8.995 ( 1.640 -2.690 0.189) 3.156 9.125 ( 1.555 -5.291 1.560) 5.731 9.419 ( -0.100 1.641 3.341) 3.724 9.539 ( -2.855 -0.727 1.606) 3.355 9.741 ( 2.419 -0.079 -3.331) 4.118 9.828 ( -0.514 -2.408 -5.252) 5.801 10.311 ( -0.742 6.622 -8.285) 10.632 10.474 ( -5.219 7.949 -2.524) 9.839 10.729 ( 3.339 -5.940 -3.414) 7.622 11.055 ( -5.327 -11.151 -2.445) 12.598 14.442 ( -2.309 -0.506 3.260) 4.026 14.458 ( -3.755 -1.242 4.387) 5.907 14.773 ( -0.182 3.020 2.260) 3.776 14.809 ( -0.278 2.745 5.012) 5.721 15.352 ( 13.468 5.843 -7.795) 16.622 15.743 ( 2.863 -4.336 -9.790) 11.083 16.334 ( -0.726 -2.124 -0.601) 2.323 16.416 ( -2.728 -3.206 -0.667) 4.262 ======================= Grid point 164 (60/80) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 14.287 12.068 8.716) 20.633 2.308 ( 4.101 10.245 8.698) 14.051 2.392 ( -0.262 9.285 12.818) 15.830 2.476 ( -15.016 13.489 6.159) 21.103 3.056 ( 6.745 -3.868 -1.610) 7.940 3.110 ( 1.766 -7.385 -1.054) 7.666 3.322 ( 5.713 2.667 -5.372) 8.283 3.367 ( -0.578 1.370 -6.333) 6.505 3.471 ( 6.444 -3.716 1.347) 7.560 3.601 ( -4.674 -6.314 2.550) 8.260 3.970 ( 1.238 3.530 -0.369) 3.760 4.015 ( -3.086 4.224 0.217) 5.236 4.312 ( 4.753 -7.645 5.112) 10.352 4.363 ( -0.052 -4.949 -0.242) 4.955 4.518 ( 3.795 -4.200 -1.851) 5.955 4.586 ( -0.838 -2.325 3.605) 4.370 4.821 ( 2.366 -8.182 3.907) 9.370 4.969 ( -10.173 -12.173 2.893) 16.126 5.272 ( 2.129 -5.146 2.497) 6.104 5.310 ( -1.749 -7.545 1.199) 7.837 5.494 ( 5.422 5.644 -1.767) 8.023 5.582 ( -2.439 1.547 -8.230) 8.722 5.886 ( 3.781 12.104 6.734) 14.358 5.966 ( -2.862 9.754 4.062) 10.947 6.122 ( 5.009 3.898 -10.420) 12.201 6.225 ( -4.443 1.807 -10.495) 11.539 6.467 ( 5.583 -1.104 -6.175) 8.398 6.500 ( 3.430 -1.978 -5.968) 7.162 6.727 ( -2.604 6.404 -2.204) 7.256 6.782 ( -3.268 9.725 -2.867) 10.652 7.002 ( 0.647 -6.902 2.339) 7.316 7.114 ( -6.879 -4.773 4.729) 9.616 7.293 ( 4.452 0.473 6.174) 7.626 7.425 ( -7.872 2.628 6.253) 10.391 7.648 ( 2.950 4.763 1.373) 5.769 7.783 ( -9.826 1.515 0.055) 9.942 8.157 ( 8.443 3.034 -2.141) 9.224 8.231 ( 1.312 -2.140 4.783) 5.402 8.331 ( -2.159 5.210 1.853) 5.936 8.348 ( -4.711 9.093 -6.618) 12.193 8.854 ( 10.495 -1.837 5.388) 11.940 8.991 ( -1.891 -4.589 2.666) 5.635 9.011 ( 3.376 -7.062 -2.143) 8.115 9.099 ( -4.328 -5.665 3.646) 8.007 9.434 ( 2.032 0.318 2.981) 3.621 9.485 ( -2.784 -0.338 3.738) 4.673 9.782 ( 1.889 -1.374 -5.300) 5.792 9.813 ( -1.197 -2.268 -6.711) 7.184 10.315 ( 1.570 8.301 -8.583) 12.043 10.376 ( -4.507 9.061 -6.627) 12.097 10.820 ( 5.824 -7.274 -2.929) 9.768 10.941 ( -6.302 -8.907 -2.584) 11.213 14.407 ( -0.980 -1.748 3.614) 4.132 14.409 ( -1.262 -1.959 3.797) 4.455 14.782 ( 0.823 3.657 3.942) 5.440 14.798 ( -0.761 3.430 4.894) 6.024 15.590 ( 10.412 3.380 -8.901) 14.109 15.734 ( -4.065 -0.126 -9.583) 10.410 16.334 ( 0.896 -3.398 -0.776) 3.598 16.366 ( -2.266 -3.573 -0.839) 4.313 ======================= Grid point 168 (61/80) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 0.000 12.808 4.549) 13.592 1.841 ( 0.000 -17.023 0.377) 17.028 1.983 ( 0.000 10.150 10.917) 14.907 2.196 ( 0.000 -11.447 3.637) 12.011 3.133 ( 0.000 3.024 2.245) 3.766 3.236 ( 0.000 -7.445 1.229) 7.545 3.252 ( 0.000 15.785 1.713) 15.877 3.416 ( 0.000 4.910 1.996) 5.301 3.527 ( 0.000 1.760 -1.963) 2.636 3.600 ( 0.000 -7.051 -4.884) 8.577 3.967 ( 0.000 4.392 6.913) 8.190 4.078 ( 0.000 -5.742 8.660) 10.391 4.140 ( 0.000 5.845 -3.240) 6.683 4.252 ( 0.000 -5.571 -3.989) 6.852 4.410 ( 0.000 14.119 -0.398) 14.125 4.672 ( 0.000 -13.293 3.023) 13.632 4.723 ( 0.000 13.353 2.024) 13.506 4.954 ( 0.000 -6.168 -7.066) 9.379 5.268 ( 0.000 5.871 2.656) 6.444 5.350 ( 0.000 -2.421 1.708) 2.963 5.387 ( 0.000 2.072 4.461) 4.919 5.541 ( 0.000 -8.690 -7.406) 11.418 5.832 ( 0.000 -0.571 -1.958) 2.040 5.906 ( 0.000 -9.513 1.490) 9.629 6.040 ( 0.000 11.532 9.296) 14.812 6.198 ( 0.000 -3.885 3.314) 5.106 6.384 ( 0.000 4.849 -6.457) 8.075 6.492 ( 0.000 -6.065 -8.849) 10.728 6.650 ( 0.000 -0.934 4.311) 4.411 6.678 ( 0.000 -2.887 -2.362) 3.730 7.359 ( 0.000 5.417 0.908) 5.493 7.445 ( 0.000 -3.511 0.774) 3.596 7.613 ( 0.000 12.585 -5.336) 13.669 7.647 ( 0.000 6.426 0.261) 6.431 7.729 ( 0.000 -2.440 -1.206) 2.722 7.889 ( 0.000 -15.777 -5.221) 16.618 7.987 ( 0.000 3.696 4.970) 6.194 8.049 ( 0.000 -3.263 2.957) 4.403 8.449 ( 0.000 8.260 3.862) 9.118 8.564 ( 0.000 -3.973 1.755) 4.344 8.601 ( 0.000 7.350 -7.091) 10.213 8.732 ( 0.000 -5.731 -10.636) 12.082 8.965 ( 0.000 1.670 0.068) 1.671 9.008 ( 0.000 -2.899 -0.550) 2.951 9.468 ( 0.000 3.941 2.086) 4.459 9.552 ( 0.000 -4.793 1.178) 4.936 9.747 ( 0.000 5.446 1.281) 5.594 9.816 ( 0.000 -2.136 2.523) 3.305 10.457 ( 0.000 6.600 -7.569) 10.043 10.579 ( 0.000 -6.315 -6.380) 8.977 10.722 ( 0.000 7.894 0.498) 7.909 10.909 ( 0.000 -12.212 -0.828) 12.240 14.545 ( 0.000 2.478 5.588) 6.113 14.591 ( 0.000 -2.213 7.565) 7.882 14.819 ( 0.000 1.266 -0.170) 1.277 14.845 ( 0.000 -1.417 -0.398) 1.472 15.165 ( 0.000 13.252 -7.615) 15.284 15.403 ( 0.000 -11.814 -8.486) 14.545 16.375 ( 0.000 1.931 -0.832) 2.102 16.425 ( 0.000 -3.150 -0.711) 3.230 ======================= Grid point 169 (62/80) ======================= q-point: ( 0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 21.991 10.355 5.367) 24.893 1.931 ( 7.494 2.225 7.093) 10.556 2.117 ( 12.032 -4.055 6.067) 14.072 2.262 ( 8.502 -12.892 1.621) 15.529 3.109 ( -3.098 4.354 1.094) 5.454 3.189 ( -4.097 -0.978 2.920) 5.125 3.277 ( 1.026 10.106 0.185) 10.159 3.386 ( -1.654 4.346 2.327) 5.200 3.505 ( -2.092 1.859 -1.590) 3.219 3.581 ( -1.563 -7.322 -3.369) 8.210 3.940 ( -0.910 3.206 5.457) 6.394 4.044 ( -1.889 -5.971 7.241) 9.573 4.207 ( 4.250 4.978 -2.919) 7.166 4.299 ( 3.562 -4.755 -3.102) 6.702 4.432 ( 1.597 13.423 -0.646) 13.533 4.686 ( 0.493 -11.642 2.073) 11.835 4.695 ( -2.315 10.941 3.410) 11.691 4.938 ( -1.805 -10.314 -4.642) 11.454 5.272 ( -2.854 4.799 0.881) 5.653 5.292 ( -0.481 2.625 0.990) 2.847 5.448 ( 2.713 -1.629 3.318) 4.585 5.553 ( 0.949 -8.912 -6.688) 11.183 5.787 ( -2.258 0.909 0.320) 2.455 5.836 ( -0.145 -4.335 1.436) 4.569 6.141 ( 6.479 8.878 6.810) 12.929 6.268 ( 4.174 -3.347 -1.426) 5.537 6.380 ( -0.144 4.349 -3.684) 5.702 6.462 ( -1.821 -3.440 -7.572) 8.514 6.697 ( 4.396 -2.175 4.531) 6.677 6.717 ( 3.067 -3.041 -4.246) 6.057 7.333 ( -5.676 4.116 1.484) 7.167 7.359 ( -9.809 4.223 0.063) 10.679 7.467 ( -4.321 4.453 -0.306) 6.212 7.626 ( -5.377 -7.909 0.864) 9.603 7.786 ( 4.316 7.525 -1.251) 8.765 7.927 ( -0.230 -7.440 -2.283) 7.786 7.990 ( 2.081 3.172 2.244) 4.408 8.065 ( 2.201 -3.949 1.771) 4.855 8.455 ( 0.076 6.905 1.405) 7.047 8.549 ( -1.254 -1.736 -1.683) 2.724 8.620 ( 2.131 6.105 -3.968) 7.587 8.758 ( 2.623 -6.372 -6.550) 9.507 8.967 ( 0.237 1.389 -0.272) 1.435 9.012 ( 0.521 -3.261 -0.704) 3.377 9.474 ( 0.230 3.743 3.417) 5.073 9.549 ( -0.834 -3.847 2.589) 4.711 9.746 ( 0.181 4.080 -0.665) 4.138 9.805 ( -0.901 -2.106 0.444) 2.333 10.446 ( -0.828 6.453 -7.158) 9.673 10.567 ( -0.880 -6.139 -5.631) 8.377 10.711 ( -1.269 7.989 -0.730) 8.122 10.895 ( -1.503 -11.668 -1.465) 11.856 14.510 ( -3.366 1.421 4.977) 6.174 14.535 ( -4.819 -1.172 6.123) 7.879 14.816 ( -0.222 1.176 1.042) 1.587 14.833 ( -0.358 -0.354 1.687) 1.761 15.276 ( 9.750 11.028 -8.173) 16.837 15.483 ( 7.195 -10.513 -8.875) 15.526 16.359 ( -1.550 1.658 -0.891) 2.438 16.406 ( -1.911 -3.022 -0.778) 3.660 ======================= Grid point 170 (63/80) ======================= q-point: ( 0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 11.735 11.290 9.145) 18.677 2.262 ( 21.302 4.033 9.451) 23.651 2.306 ( 9.135 1.463 5.114) 10.571 2.570 ( 18.539 -17.224 -0.132) 25.306 2.983 ( -10.414 7.252 -0.055) 12.690 3.063 ( -7.199 -0.218 0.559) 7.224 3.310 ( 2.920 8.614 4.022) 9.945 3.390 ( 1.461 1.518 -0.856) 2.274 3.465 ( -1.666 1.964 -2.243) 3.416 3.546 ( -2.132 -6.850 0.767) 7.215 3.966 ( 3.582 1.821 3.414) 5.273 4.036 ( 1.665 -4.780 5.578) 7.533 4.251 ( -0.232 5.563 -2.198) 5.986 4.349 ( 0.823 -4.133 -1.902) 4.624 4.447 ( -0.009 8.982 -2.728) 9.387 4.644 ( -3.229 4.899 4.502) 7.396 4.665 ( -2.205 -8.468 0.075) 8.750 4.870 ( -5.543 -13.944 -1.358) 15.067 5.210 ( -2.940 0.345 1.175) 3.185 5.245 ( -4.240 -3.601 1.046) 5.660 5.510 ( 4.674 4.411 0.127) 6.428 5.583 ( 2.687 -2.385 -5.427) 6.509 5.867 ( 9.341 3.222 -1.364) 9.975 5.926 ( 7.967 -2.565 1.146) 8.448 6.246 ( 3.565 7.108 1.895) 8.174 6.296 ( -0.573 -0.310 -8.238) 8.264 6.382 ( 0.749 2.780 -1.648) 3.317 6.449 ( -0.161 -1.174 -4.835) 4.978 6.782 ( 4.821 -0.938 -1.718) 5.203 6.806 ( 5.105 -3.241 3.206) 6.844 7.096 ( -12.306 3.972 4.691) 13.755 7.162 ( -12.655 -2.167 2.233) 13.032 7.407 ( -3.332 7.086 -0.184) 7.832 7.541 ( -5.664 -5.723 2.792) 8.522 7.787 ( -1.793 6.916 2.217) 7.480 7.914 ( -0.667 -5.396 -1.666) 5.687 8.076 ( 5.365 2.521 -0.442) 5.944 8.101 ( 1.122 -1.837 2.960) 3.660 8.449 ( -0.278 5.412 -2.632) 6.024 8.519 ( -1.571 0.138 -5.025) 5.266 8.700 ( 6.085 4.167 0.268) 7.380 8.815 ( 2.952 -6.506 -2.428) 7.546 8.971 ( -0.273 0.822 0.208) 0.891 9.026 ( 0.416 -4.586 0.840) 4.681 9.463 ( -1.327 2.776 5.510) 6.311 9.512 ( -2.482 -2.184 4.861) 5.879 9.759 ( 0.932 1.684 -3.688) 4.160 9.792 ( -0.307 -1.737 -3.732) 4.128 10.439 ( 0.358 6.914 -6.986) 9.836 10.557 ( -0.348 -3.802 -5.383) 6.599 10.679 ( -1.455 5.674 -2.581) 6.401 10.848 ( -3.428 -10.548 -2.511) 11.371 14.436 ( -3.611 0.005 4.370) 5.669 14.442 ( -4.173 -0.547 5.029) 6.558 14.819 ( 0.582 1.792 2.807) 3.381 14.836 ( 0.395 0.158 3.693) 3.718 15.484 ( 10.693 7.856 -8.996) 16.030 15.631 ( 6.943 -7.294 -9.484) 13.833 16.321 ( -2.133 0.818 -0.990) 2.490 16.358 ( -2.811 -2.801 -0.953) 4.081 ======================= Grid point 171 (64/80) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 14.341 10.315 7.880) 19.343 2.468 ( 8.454 1.793 8.613) 12.201 2.531 ( 3.017 10.514 9.895) 14.750 2.687 ( -12.734 4.265 5.562) 14.536 2.888 ( 6.816 -7.334 -1.937) 10.198 2.966 ( -2.507 -8.015 -1.887) 8.607 3.388 ( 4.719 2.847 3.570) 6.567 3.419 ( 1.325 2.121 -4.448) 5.102 3.441 ( -0.821 0.991 -2.120) 2.480 3.489 ( -3.944 -5.076 4.754) 7.995 4.060 ( 5.525 5.133 1.978) 7.797 4.114 ( 3.993 3.046 -0.237) 5.028 4.213 ( -1.292 0.188 2.562) 2.876 4.303 ( -5.656 -3.306 -0.369) 6.562 4.465 ( 2.653 -0.036 -5.585) 6.184 4.550 ( -5.521 -4.539 -0.473) 7.163 4.657 ( 1.782 -3.879 1.232) 4.443 4.741 ( -6.526 -10.106 0.164) 12.031 5.175 ( -0.660 -3.181 4.896) 5.876 5.182 ( -1.676 -4.180 4.107) 6.095 5.600 ( 3.521 4.172 -4.406) 7.016 5.628 ( 0.849 1.279 -7.162) 7.325 6.059 ( 8.469 5.556 2.247) 10.375 6.089 ( 7.127 2.263 -0.892) 7.531 6.245 ( -2.678 6.859 -7.388) 10.431 6.270 ( -2.893 2.421 -9.550) 10.268 6.436 ( 3.477 -2.026 -1.667) 4.356 6.447 ( 0.873 -2.110 -4.199) 4.780 6.801 ( -3.293 1.418 3.306) 4.877 6.865 ( -6.436 -5.782 3.020) 9.164 6.939 ( 4.728 6.211 3.042) 8.378 7.034 ( -0.479 -3.831 7.368) 8.318 7.318 ( -3.013 2.966 1.204) 4.396 7.394 ( -8.334 -4.172 3.714) 10.033 7.796 ( 2.905 9.051 0.253) 9.509 7.871 ( -3.847 3.877 -1.711) 5.723 8.128 ( 1.726 -5.189 3.687) 6.596 8.144 ( 0.953 -3.720 2.236) 4.443 8.459 ( 1.411 6.329 -5.252) 8.344 8.491 ( -1.528 4.084 -5.925) 7.357 8.833 ( 6.525 -0.316 0.587) 6.559 8.882 ( 3.971 -5.647 -3.462) 7.723 8.940 ( -2.488 0.253 4.342) 5.011 8.996 ( -4.034 -4.888 4.568) 7.813 9.447 ( 0.287 1.105 5.646) 5.760 9.470 ( -1.752 -1.141 5.958) 6.314 9.774 ( 0.631 0.244 -5.394) 5.436 9.785 ( -0.533 -0.948 -5.717) 5.819 10.468 ( 2.597 7.678 -7.339) 10.934 10.527 ( -2.916 5.192 -6.865) 9.088 10.691 ( 2.936 -4.356 -3.033) 6.066 10.768 ( -4.470 -8.863 -3.091) 10.397 14.385 ( -1.434 -0.581 4.314) 4.583 14.386 ( -1.488 -0.605 4.640) 4.910 14.833 ( 0.655 1.652 3.942) 4.324 14.840 ( -0.060 0.923 4.250) 4.350 15.659 ( 6.553 3.666 -9.541) 12.141 15.715 ( 1.003 -2.078 -9.777) 10.045 16.291 ( -0.551 -0.811 -1.014) 1.411 16.307 ( -2.062 -2.348 -1.063) 3.300 ======================= Grid point 196 (65/80) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 0.000 5.738) 5.738 2.262 ( 0.000 0.000 15.372) 15.372 2.376 ( 0.000 0.000 -3.630) 3.630 2.533 ( 0.000 0.000 -4.306) 4.306 2.763 ( 0.000 0.000 -1.419) 1.419 2.782 ( 0.000 0.000 0.568) 0.568 2.860 ( 0.000 0.000 -2.706) 2.706 3.123 ( 0.000 0.000 -4.431) 4.431 3.301 ( 0.000 0.000 -2.866) 2.866 3.726 ( 0.000 0.000 -2.617) 2.617 3.796 ( 0.000 0.000 -5.226) 5.226 3.882 ( 0.000 0.000 2.773) 2.773 4.283 ( 0.000 0.000 -0.289) 0.289 4.450 ( 0.000 0.000 15.207) 15.207 4.638 ( 0.000 0.000 -1.962) 1.962 4.693 ( 0.000 0.000 2.014) 2.014 4.909 ( 0.000 0.000 5.406) 5.406 5.011 ( 0.000 0.000 29.449) 29.449 5.057 ( 0.000 0.000 -18.468) 18.468 5.064 ( 0.000 0.000 -0.107) 0.107 5.446 ( 0.000 0.000 -4.901) 4.901 5.563 ( 0.000 0.000 14.363) 14.363 5.747 ( 0.000 0.000 -35.067) 35.067 5.880 ( 0.000 0.000 2.032) 2.032 6.045 ( 0.000 0.000 -0.718) 0.718 6.295 ( 0.000 0.000 1.196) 1.196 6.620 ( 0.000 0.000 -9.839) 9.839 6.642 ( 0.000 0.000 3.907) 3.907 6.669 ( 0.000 0.000 -3.870) 3.870 6.694 ( 0.000 0.000 2.472) 2.472 7.083 ( 0.000 0.000 -0.210) 0.210 7.309 ( 0.000 0.000 1.590) 1.590 7.411 ( 0.000 0.000 -2.359) 2.359 7.755 ( 0.000 0.000 -0.311) 0.311 7.921 ( 0.000 0.000 13.009) 13.009 7.938 ( 0.000 0.000 4.864) 4.864 7.976 ( 0.000 0.000 17.673) 17.673 8.281 ( 0.000 0.000 0.670) 0.670 8.415 ( 0.000 0.000 -12.251) 12.251 8.470 ( 0.000 0.000 -2.181) 2.181 8.472 ( 0.000 0.000 -4.919) 4.919 8.502 ( 0.000 0.000 -1.357) 1.357 8.947 ( 0.000 0.000 0.316) 0.316 9.158 ( 0.000 0.000 -0.143) 0.143 9.391 ( 0.000 0.000 -1.283) 1.283 9.415 ( 0.000 0.000 4.976) 4.976 9.571 ( 0.000 0.000 -8.972) 8.972 9.837 ( 0.000 0.000 -3.252) 3.252 10.101 ( 0.000 0.000 -2.324) 2.324 10.575 ( 0.000 0.000 4.278) 4.278 10.763 ( 0.000 0.000 -0.576) 0.576 11.409 ( 0.000 0.000 -4.761) 4.761 14.470 ( 0.000 0.000 1.598) 1.598 14.508 ( 0.000 0.000 -1.825) 1.825 14.788 ( 0.000 0.000 0.208) 0.208 14.884 ( 0.000 0.000 -0.403) 0.403 14.923 ( 0.000 0.000 7.268) 7.268 15.561 ( 0.000 0.000 -6.424) 6.424 16.422 ( 0.000 0.000 0.445) 0.445 16.539 ( 0.000 0.000 -0.782) 0.782 ======================= Grid point 197 (66/80) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 22.792 0.000 5.934) 23.551 2.215 ( -3.061 0.000 13.419) 13.764 2.404 ( 3.139 0.000 -0.484) 3.176 2.496 ( -3.262 0.000 -2.815) 4.309 2.612 ( -7.416 0.000 -2.139) 7.718 2.851 ( 4.544 0.000 -2.425) 5.151 3.076 ( 12.596 0.000 -2.076) 12.766 3.222 ( 9.660 0.000 -1.564) 9.785 3.236 ( -3.815 0.000 -3.944) 5.487 3.742 ( 1.261 0.000 -2.637) 2.923 3.846 ( -2.623 0.000 1.325) 2.939 3.860 ( 5.429 0.000 -4.539) 7.077 4.377 ( 8.214 0.000 0.565) 8.234 4.425 ( -1.270 0.000 12.437) 12.501 4.584 ( -2.841 0.000 -0.773) 2.944 4.737 ( 3.782 0.000 -0.282) 3.792 4.938 ( 1.795 0.000 18.126) 18.215 4.988 ( -2.005 0.000 -5.292) 5.659 5.124 ( 9.869 0.000 12.464) 15.897 5.231 ( 11.124 0.000 -8.277) 13.866 5.500 ( 5.026 0.000 -5.800) 7.674 5.572 ( 0.909 0.000 13.946) 13.976 5.777 ( 3.395 0.000 -30.784) 30.971 5.856 ( -2.548 0.000 2.671) 3.691 6.099 ( 5.038 0.000 -0.615) 5.075 6.195 ( -10.223 0.000 2.124) 10.441 6.366 ( -16.784 0.000 -6.024) 17.833 6.412 ( -14.184 0.000 -2.889) 14.476 6.634 ( -5.209 0.000 -0.665) 5.251 6.818 ( 1.661 0.000 -0.090) 1.663 7.252 ( 12.302 0.000 -0.913) 12.336 7.267 ( -3.670 0.000 1.705) 4.047 7.336 ( -6.605 0.000 -1.802) 6.847 7.742 ( -1.317 0.000 1.826) 2.251 7.844 ( -8.804 0.000 11.160) 14.215 7.869 ( -6.464 0.000 9.327) 11.348 7.999 ( 3.308 0.000 3.091) 4.527 8.318 ( -3.358 0.000 -2.390) 4.121 8.375 ( 7.969 0.000 0.600) 7.992 8.392 ( -5.154 0.000 -3.518) 6.240 8.487 ( -1.535 0.000 -0.926) 1.793 8.711 ( 15.872 0.000 -3.973) 16.362 8.994 ( 4.515 0.000 0.631) 4.559 9.204 ( 4.714 0.000 0.885) 4.796 9.388 ( 0.172 0.000 1.130) 1.143 9.456 ( 2.473 0.000 0.598) 2.544 9.593 ( 2.483 0.000 -7.504) 7.904 9.800 ( -3.619 0.000 -4.261) 5.590 10.082 ( -2.143 0.000 -2.747) 3.484 10.501 ( -7.469 0.000 3.584) 8.284 10.777 ( 1.552 0.000 -0.457) 1.618 11.367 ( -4.172 0.000 -3.761) 5.617 14.471 ( 0.115 0.000 1.429) 1.433 14.505 ( -0.276 0.000 -1.661) 1.683 14.762 ( -1.959 0.000 0.936) 2.171 14.898 ( -0.442 0.000 4.779) 4.800 14.979 ( 7.182 0.000 0.745) 7.221 15.598 ( 3.007 0.000 -6.148) 6.844 16.419 ( -0.269 0.000 0.396) 0.479 16.519 ( -1.837 0.000 -0.729) 1.976 ======================= Grid point 198 (67/80) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 10.948 0.000 5.562) 12.280 2.187 ( 0.474 0.000 11.515) 11.525 2.394 ( -5.308 0.000 7.542) 9.223 2.415 ( -4.926 0.000 0.873) 5.002 2.717 ( 19.569 0.000 -6.093) 20.496 2.887 ( 0.510 0.000 -5.146) 5.171 3.104 ( -6.863 0.000 -6.145) 9.212 3.282 ( 7.598 0.000 -2.310) 7.941 3.540 ( 17.837 0.000 3.222) 18.126 3.760 ( 0.534 0.000 -2.622) 2.676 3.808 ( -1.174 0.000 -0.841) 1.444 3.957 ( 3.454 0.000 -2.130) 4.058 4.448 ( 4.314 0.000 6.493) 7.796 4.546 ( 7.771 0.000 1.573) 7.928 4.589 ( 4.020 0.000 -0.922) 4.125 4.804 ( 1.423 0.000 -5.789) 5.962 4.980 ( 3.062 0.000 22.358) 22.567 4.985 ( 3.017 0.000 2.252) 3.765 5.313 ( 8.610 0.000 -3.270) 9.210 5.428 ( 5.445 0.000 -4.192) 6.872 5.590 ( 1.621 0.000 -5.784) 6.006 5.617 ( 5.705 0.000 11.976) 13.266 5.782 ( -4.548 0.000 4.029) 6.076 5.867 ( -3.051 0.000 -5.995) 6.727 5.931 ( -6.073 0.000 -8.100) 10.124 6.063 ( -12.756 0.000 -9.368) 15.826 6.187 ( -4.949 0.000 -3.635) 6.140 6.238 ( 5.631 0.000 -2.832) 6.303 6.474 ( -10.815 0.000 -2.349) 11.067 6.755 ( -7.487 0.000 -0.361) 7.496 7.207 ( -1.491 0.000 1.453) 2.082 7.213 ( -4.675 0.000 0.071) 4.675 7.403 ( -0.263 0.000 3.091) 3.103 7.653 ( -11.209 0.000 1.408) 11.297 7.740 ( 1.736 0.000 0.941) 1.975 7.747 ( -1.056 0.000 7.145) 7.223 8.049 ( 0.737 0.000 -0.550) 0.920 8.183 ( -12.282 0.000 -2.566) 12.548 8.281 ( -0.271 0.000 3.072) 3.084 8.445 ( -2.818 0.000 0.627) 2.887 8.680 ( 18.574 0.000 2.547) 18.748 9.018 ( 14.830 0.000 -0.164) 14.831 9.103 ( 6.152 0.000 0.955) 6.225 9.330 ( 7.562 0.000 5.384) 9.282 9.385 ( -0.848 0.000 -0.255) 0.886 9.464 ( -2.192 0.000 -2.826) 3.577 9.678 ( 6.131 0.000 -3.708) 7.165 9.713 ( -4.639 0.000 -8.625) 9.793 10.009 ( -5.620 0.000 -4.158) 6.991 10.299 ( -12.780 0.000 2.014) 12.938 10.835 ( 4.617 0.000 -0.397) 4.634 11.256 ( -6.995 0.000 -1.970) 7.267 14.474 ( 0.253 0.000 0.951) 0.984 14.498 ( -0.446 0.000 -1.194) 1.274 14.739 ( -0.068 0.000 2.093) 2.095 14.869 ( -2.294 0.000 5.226) 5.707 15.172 ( 11.761 0.000 -1.967) 11.924 15.635 ( -0.153 0.000 -5.559) 5.561 16.416 ( 0.007 0.000 0.233) 0.233 16.478 ( -2.158 0.000 -0.609) 2.242 ======================= Grid point 199 (68/80) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 4.257 0.000 5.783) 7.181 2.229 ( 3.574 0.000 9.265) 9.931 2.292 ( -4.706 0.000 6.797) 8.267 2.316 ( -5.078 0.000 5.489) 7.478 2.910 ( 2.324 0.000 -6.871) 7.253 2.984 ( -5.243 0.000 -7.346) 9.025 3.118 ( 17.361 0.000 -2.521) 17.543 3.326 ( -3.937 0.000 -2.086) 4.455 3.775 ( 1.160 0.000 -2.753) 2.988 3.794 ( -0.607 0.000 -2.163) 2.247 3.831 ( 11.190 0.000 4.732) 12.150 3.966 ( -2.933 0.000 2.237) 3.689 4.584 ( 8.792 0.000 -0.095) 8.793 4.655 ( 4.521 0.000 1.543) 4.777 4.689 ( 2.351 0.000 0.052) 2.352 4.745 ( -6.733 0.000 -3.925) 7.794 5.105 ( 11.755 0.000 18.292) 21.743 5.140 ( 11.740 0.000 2.628) 12.031 5.368 ( -9.657 0.000 1.235) 9.735 5.423 ( -17.491 0.000 9.404) 19.859 5.463 ( 6.984 0.000 -12.025) 13.906 5.621 ( -9.537 0.000 -8.760) 12.950 5.709 ( 0.161 0.000 6.574) 6.576 5.739 ( -1.102 0.000 5.102) 5.219 5.985 ( 8.139 0.000 -10.518) 13.299 6.081 ( 8.753 0.000 -6.279) 10.772 6.163 ( 0.298 0.000 -4.838) 4.848 6.230 ( -13.819 0.000 -4.734) 14.607 6.373 ( 7.687 0.000 -2.464) 8.072 6.562 ( -11.209 0.000 -1.829) 11.357 7.190 ( 2.498 0.000 2.400) 3.464 7.242 ( 5.529 0.000 1.310) 5.682 7.293 ( -7.325 0.000 4.276) 8.481 7.415 ( -11.652 0.000 1.824) 11.794 7.788 ( 5.245 0.000 3.415) 6.259 7.868 ( 8.224 0.000 -3.475) 8.928 7.949 ( -10.949 0.000 0.324) 10.954 8.004 ( -5.168 0.000 -3.299) 6.131 8.313 ( 3.118 0.000 4.673) 5.618 8.381 ( -3.585 0.000 2.848) 4.578 9.035 ( 16.361 0.000 4.377) 16.936 9.201 ( 1.931 0.000 4.607) 4.996 9.265 ( 10.577 0.000 4.156) 11.364 9.348 ( -2.833 0.000 -4.217) 5.080 9.373 ( -5.855 0.000 -5.389) 7.957 9.409 ( -2.569 0.000 11.002) 11.298 9.698 ( 5.635 0.000 -13.983) 15.076 9.825 ( 9.161 0.000 -1.630) 9.305 9.864 ( -9.021 0.000 -7.310) 11.611 10.040 ( -12.937 0.000 0.084) 12.938 10.953 ( 7.375 0.000 -0.493) 7.391 11.107 ( -8.137 0.000 -0.872) 8.184 14.480 ( 0.392 0.000 0.258) 0.469 14.489 ( -0.474 0.000 -0.509) 0.696 14.761 ( 2.228 0.000 3.350) 4.024 14.815 ( -3.053 0.000 4.479) 5.421 15.401 ( 11.033 0.000 -3.530) 11.584 15.573 ( -6.280 0.000 -4.697) 7.842 16.422 ( 0.670 0.000 -0.072) 0.674 16.442 ( -1.447 0.000 -0.404) 1.502 ======================= Grid point 203 (69/80) ======================= q-point: ( 0.00 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 1.103 5.229) 5.344 2.208 ( 0.000 -5.448 11.881) 13.071 2.388 ( 0.000 1.038 -1.310) 1.672 2.477 ( 0.000 -18.039 -1.995) 18.149 2.647 ( 0.000 11.272 -4.571) 12.163 2.858 ( 0.000 10.834 -0.047) 10.834 3.079 ( 0.000 10.486 0.038) 10.486 3.277 ( 0.000 -1.851 -3.853) 4.275 3.290 ( 0.000 13.259 -0.850) 13.286 3.677 ( 0.000 -7.701 -2.879) 8.222 3.810 ( 0.000 8.460 -2.579) 8.844 3.982 ( 0.000 6.425 -0.259) 6.430 4.269 ( 0.000 -1.735 0.958) 1.982 4.431 ( 0.000 -3.109 14.937) 15.257 4.449 ( 0.000 -14.814 0.766) 14.834 4.635 ( 0.000 1.042 -5.138) 5.243 4.925 ( 0.000 -5.757 16.763) 17.725 5.089 ( 0.000 4.060 1.668) 4.389 5.127 ( 0.000 4.525 -5.033) 6.768 5.128 ( 0.000 8.342 5.261) 9.863 5.289 ( 0.000 -6.951 -2.237) 7.302 5.681 ( 0.000 -5.207 -27.280) 27.772 5.766 ( 0.000 14.081 9.681) 17.088 5.980 ( 0.000 8.058 -1.435) 8.185 6.066 ( 0.000 2.482 -0.913) 2.645 6.149 ( 0.000 -13.289 0.070) 13.289 6.560 ( 0.000 -12.349 2.700) 12.641 6.624 ( 0.000 0.307 -6.929) 6.936 6.628 ( 0.000 -2.375 2.613) 3.531 6.682 ( 0.000 1.535 -5.594) 5.801 7.156 ( 0.000 6.096 -0.381) 6.108 7.365 ( 0.000 5.952 1.856) 6.235 7.455 ( 0.000 3.423 -1.616) 3.786 7.684 ( 0.000 -12.014 8.512) 14.724 7.741 ( 0.000 -1.263 -0.106) 1.267 8.017 ( 0.000 3.669 15.501) 15.929 8.183 ( 0.000 12.866 7.886) 15.091 8.238 ( 0.000 -3.431 -0.920) 3.553 8.310 ( 0.000 -11.119 -4.983) 12.185 8.439 ( 0.000 -0.408 -1.996) 2.037 8.490 ( 0.000 1.138 -10.608) 10.669 8.558 ( 0.000 3.209 -2.231) 3.908 8.946 ( 0.000 -0.041 0.244) 0.247 9.113 ( 0.000 -3.847 -0.644) 3.900 9.441 ( 0.000 2.151 5.429) 5.840 9.460 ( 0.000 6.706 -0.919) 6.769 9.581 ( 0.000 0.784 -7.611) 7.651 9.847 ( 0.000 0.969 -1.825) 2.066 10.129 ( 0.000 2.894 -2.890) 4.090 10.595 ( 0.000 2.045 3.497) 4.051 10.726 ( 0.000 -3.948 -0.872) 4.043 11.319 ( 0.000 -8.990 -3.992) 9.836 14.503 ( 0.000 2.734 1.969) 3.369 14.563 ( 0.000 6.027 -2.264) 6.438 14.791 ( 0.000 0.329 0.171) 0.371 14.877 ( 0.000 -0.644 -0.377) 0.746 14.915 ( 0.000 -0.724 6.623) 6.663 15.533 ( 0.000 -3.117 -6.160) 6.904 16.395 ( 0.000 -2.460 0.229) 2.471 16.521 ( 0.000 -1.844 -0.602) 1.940 ======================= Grid point 204 (70/80) ======================= q-point: ( 0.14 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 23.083 1.084 5.599) 23.777 2.142 ( -2.747 -6.305 8.955) 11.291 2.405 ( 2.703 0.750 1.852) 3.361 2.615 ( 2.007 6.626 -2.493) 7.359 2.645 ( 1.398 2.616 -2.255) 3.726 2.845 ( 5.865 0.799 -0.616) 5.951 3.064 ( -1.346 7.802 -1.695) 8.097 3.232 ( -3.875 0.173 -4.675) 6.075 3.396 ( 8.506 9.938 2.020) 13.236 3.679 ( 0.261 -8.520 -3.085) 9.065 3.819 ( 0.615 7.229 -2.772) 7.766 3.996 ( 1.580 6.476 -1.159) 6.766 4.338 ( 4.681 -4.862 3.189) 7.464 4.387 ( 0.679 -5.495 6.548) 8.575 4.489 ( 0.639 -4.921 4.548) 6.732 4.689 ( 6.550 -1.872 -3.987) 7.893 4.909 ( -1.051 -5.206 11.558) 12.720 5.017 ( -3.888 4.789 5.874) 8.518 5.215 ( 9.682 2.265 0.385) 9.951 5.259 ( 6.286 1.249 -0.712) 6.448 5.350 ( 6.236 -4.417 -3.910) 8.584 5.699 ( 1.418 1.042 -9.671) 9.830 5.789 ( 2.519 7.433 -3.546) 8.612 5.953 ( -2.837 7.357 0.253) 7.889 6.040 ( -10.365 -11.766 -0.791) 15.700 6.119 ( 4.783 2.053 -1.171) 5.335 6.370 ( -11.035 -4.200 -0.158) 11.808 6.425 ( -13.075 3.287 -4.310) 14.154 6.638 ( -3.566 0.341 -2.498) 4.368 6.769 ( 2.292 -3.342 -1.540) 4.335 7.250 ( 1.869 1.016 0.757) 2.258 7.360 ( 3.660 7.457 0.974) 8.364 7.383 ( -6.030 4.020 -1.103) 7.330 7.641 ( -1.301 -10.095 6.390) 12.018 7.770 ( -1.836 -2.282 1.507) 3.294 7.912 ( -8.295 5.489 9.897) 14.032 8.171 ( -0.058 10.235 4.936) 11.363 8.231 ( -3.784 -7.807 -1.516) 8.807 8.317 ( 1.439 -4.432 -3.737) 5.973 8.426 ( 0.385 1.878 0.219) 1.929 8.491 ( 2.213 0.107 -2.737) 3.522 8.718 ( 12.767 0.657 -3.776) 13.330 8.982 ( 3.456 -1.126 0.322) 3.649 9.147 ( 3.657 -4.711 -0.345) 5.973 9.445 ( 0.479 4.495 4.082) 6.091 9.486 ( 1.696 3.243 -0.190) 3.664 9.601 ( 2.170 0.743 -6.978) 7.345 9.812 ( -3.364 1.115 -2.553) 4.368 10.112 ( -1.894 3.098 -3.275) 4.890 10.528 ( -6.836 2.672 2.792) 7.853 10.737 ( 1.445 -4.065 -0.732) 4.376 11.283 ( -3.600 -8.420 -3.193) 9.698 14.496 ( -0.676 2.082 1.758) 2.807 14.539 ( -1.945 3.535 -1.504) 4.306 14.772 ( -1.328 1.028 0.695) 1.817 14.903 ( -0.236 0.587 4.813) 4.854 14.977 ( 8.346 0.019 -0.090) 8.346 15.575 ( 3.479 -2.604 -5.942) 7.362 16.391 ( -0.404 -2.632 0.193) 2.669 16.501 ( -1.908 -1.895 -0.562) 2.747 ======================= Grid point 205 (71/80) ======================= q-point: ( 0.29 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 8.780 0.177 9.608) 13.017 2.170 ( 6.589 0.520 3.663) 7.557 2.463 ( -0.055 6.427 7.433) 9.826 2.537 ( -7.487 11.357 2.162) 13.773 2.732 ( 14.612 2.859 -5.657) 15.927 3.007 ( -0.087 9.885 -2.969) 10.322 3.122 ( 5.347 -4.651 -1.960) 7.353 3.169 ( 4.501 -2.718 -6.366) 8.257 3.543 ( 5.425 -0.710 5.473) 7.739 3.690 ( 0.470 -6.980 -4.748) 8.455 3.838 ( 2.288 5.462 -1.813) 6.193 4.026 ( 0.695 3.972 -0.486) 4.061 4.391 ( 3.871 -6.685 5.673) 9.585 4.496 ( 6.501 -6.223 1.428) 9.112 4.515 ( 2.895 -2.568 0.478) 3.899 4.834 ( 1.011 0.669 4.119) 4.293 4.893 ( 5.260 -6.464 -4.951) 9.694 5.011 ( 3.964 2.921 16.718) 17.428 5.340 ( 2.573 -9.022 -4.911) 10.590 5.359 ( 3.660 1.274 -7.080) 8.072 5.544 ( 11.049 -3.573 2.053) 11.793 5.667 ( -4.542 3.990 4.127) 7.320 5.764 ( -13.542 -9.827 2.800) 16.964 5.872 ( -1.689 8.151 2.531) 8.700 5.929 ( 5.268 4.276 -13.213) 14.853 6.124 ( -14.057 2.694 -6.097) 15.557 6.228 ( 5.291 1.616 -0.467) 5.552 6.287 ( 0.242 7.098 -2.873) 7.662 6.540 ( -5.535 5.945 -3.483) 8.838 6.724 ( -6.408 -1.573 -1.362) 6.738 7.188 ( -3.856 -1.543 1.727) 4.498 7.259 ( -5.030 3.745 0.586) 6.299 7.468 ( 0.911 5.487 3.657) 6.657 7.609 ( -6.772 -6.612 4.882) 10.650 7.675 ( -2.282 -1.727 1.117) 3.072 7.806 ( 0.475 6.467 1.095) 6.577 8.091 ( -9.133 -6.650 -0.554) 11.312 8.168 ( -2.702 8.228 -0.966) 8.714 8.296 ( -0.019 0.297 0.404) 0.502 8.438 ( -1.623 -1.350 1.578) 2.636 8.682 ( 16.265 0.285 2.063) 16.398 8.966 ( 11.383 -4.844 -1.182) 12.427 9.067 ( 4.785 -3.444 0.455) 5.913 9.256 ( 6.986 -5.272 1.642) 8.904 9.440 ( -1.673 3.700 2.190) 4.614 9.501 ( -0.031 3.045 0.169) 3.050 9.659 ( 2.709 -0.859 -5.834) 6.489 9.739 ( -2.648 1.707 -4.170) 5.226 10.051 ( -4.158 4.404 -4.558) 7.580 10.344 ( -11.456 4.480 1.039) 12.345 10.793 ( 4.432 -4.324 -0.586) 6.220 11.186 ( -6.241 -7.124 -1.756) 9.632 14.480 ( -0.762 0.419 1.181) 1.467 14.502 ( -1.668 0.555 -0.488) 1.824 14.763 ( 0.624 2.365 1.758) 3.012 14.883 ( -1.678 1.362 4.731) 5.201 15.184 ( 12.056 1.452 -2.318) 12.362 15.624 ( 0.560 -1.289 -5.486) 5.663 16.384 ( -0.088 -2.988 0.070) 2.990 16.457 ( -2.370 -2.152 -0.484) 3.238 ======================= Grid point 206 (72/80) ======================= q-point: ( 0.43 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 5.985 1.856 8.811) 10.812 2.273 ( 2.408 4.796 3.216) 6.256 2.399 ( -5.184 9.677 6.444) 12.730 2.409 ( -3.879 9.104 4.937) 11.059 2.986 ( 2.493 5.469 -3.128) 6.775 3.003 ( 0.511 3.492 -5.514) 6.546 3.172 ( 10.662 5.207 -3.729) 12.437 3.313 ( 0.247 -2.360 -1.547) 2.832 3.618 ( 3.460 -9.151 0.783) 9.815 3.674 ( -1.939 -8.329 -3.820) 9.366 3.923 ( 5.330 2.999 1.607) 6.323 4.006 ( -2.811 1.681 1.996) 3.836 4.493 ( 5.544 -9.390 0.300) 10.909 4.554 ( 0.096 -10.107 -4.044) 10.887 4.619 ( 6.023 -2.409 5.317) 8.387 4.744 ( -6.471 -1.637 2.139) 7.009 5.076 ( 11.241 -3.941 8.454) 14.607 5.175 ( 10.926 1.089 3.825) 11.628 5.306 ( -7.115 -7.263 -3.501) 10.753 5.388 ( -6.398 -2.645 1.415) 7.066 5.466 ( -2.610 -0.904 -0.951) 2.921 5.546 ( -6.650 -6.269 -1.643) 9.286 5.779 ( -0.156 8.692 3.547) 9.389 5.821 ( -1.341 6.729 -0.725) 6.900 5.911 ( 3.158 -1.041 -7.998) 8.662 6.050 ( -1.861 0.726 -3.731) 4.232 6.329 ( 7.129 2.427 -5.768) 9.485 6.362 ( 6.535 12.350 -1.917) 14.103 6.458 ( -3.458 13.046 -2.160) 13.668 6.546 ( -11.188 -0.269 -2.456) 11.458 7.166 ( 1.937 -5.396 1.674) 5.972 7.207 ( -1.065 0.349 2.020) 2.310 7.401 ( -4.325 7.457 4.153) 9.569 7.425 ( -7.844 2.451 2.511) 8.593 7.717 ( 5.168 -5.691 2.537) 8.095 7.847 ( -5.042 -4.126 -1.036) 6.597 7.963 ( 2.930 3.847 -1.892) 5.193 8.080 ( -5.981 6.469 -3.788) 9.590 8.330 ( 2.824 1.332 3.944) 5.030 8.389 ( -3.024 0.296 2.535) 3.957 9.007 ( 15.109 -3.127 4.222) 15.996 9.134 ( 5.335 -6.959 0.949) 8.820 9.137 ( 2.117 -8.273 0.234) 8.543 9.288 ( -7.323 -4.661 2.418) 9.011 9.434 ( 3.401 4.512 1.407) 5.822 9.492 ( -1.682 4.624 4.057) 6.378 9.675 ( 2.774 -1.458 -10.576) 11.031 9.746 ( -0.901 -3.633 -3.255) 4.960 9.993 ( 0.797 8.758 -5.268) 10.252 10.120 ( -10.539 7.326 -1.616) 12.937 10.906 ( 6.998 -4.853 -0.594) 8.537 11.050 ( -7.522 -5.807 -0.877) 9.543 14.471 ( -0.104 -0.893 0.644) 1.106 14.478 ( -0.810 -0.900 0.177) 1.224 14.793 ( 2.257 2.976 2.941) 4.754 14.841 ( -2.521 2.458 3.982) 5.315 15.412 ( 10.736 1.268 -3.711) 11.430 15.576 ( -5.670 0.214 -4.753) 7.401 16.391 ( 0.817 -3.057 -0.156) 3.168 16.416 ( -1.731 -2.648 -0.370) 3.185 ======================= Grid point 210 (73/80) ======================= q-point: ( 0.00 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 4.129 3.820) 5.625 2.119 ( 0.000 -2.328 6.668) 7.062 2.142 ( 0.000 -17.220 -1.294) 17.269 2.381 ( 0.000 -2.853 1.468) 3.209 2.926 ( 0.000 17.542 -1.517) 17.607 3.151 ( 0.000 17.640 -0.600) 17.650 3.171 ( 0.000 0.233 3.874) 3.881 3.276 ( 0.000 0.918 -4.985) 5.069 3.490 ( 0.000 5.377 2.732) 6.031 3.581 ( 0.000 -1.128 -4.878) 5.007 4.003 ( 0.000 9.483 -1.516) 9.603 4.086 ( 0.000 3.917 3.489) 5.246 4.212 ( 0.000 -0.892 2.706) 2.849 4.275 ( 0.000 -4.221 -3.268) 5.338 4.329 ( 0.000 -6.254 7.495) 9.762 4.700 ( 0.000 4.920 -7.516) 8.983 4.825 ( 0.000 -4.434 14.278) 14.950 4.981 ( 0.000 -13.363 1.559) 13.454 5.204 ( 0.000 5.331 1.931) 5.670 5.219 ( 0.000 5.243 -5.269) 7.433 5.353 ( 0.000 4.797 -0.079) 4.797 5.588 ( 0.000 -3.861 -14.690) 15.189 5.855 ( 0.000 -15.112 -1.739) 15.211 6.029 ( 0.000 12.760 9.676) 16.014 6.142 ( 0.000 5.231 -1.226) 5.372 6.144 ( 0.000 6.487 -2.135) 6.829 6.279 ( 0.000 -15.186 2.010) 15.319 6.558 ( 0.000 -5.084 1.568) 5.321 6.636 ( 0.000 1.389 -1.538) 2.073 6.728 ( 0.000 2.963 -5.270) 6.046 7.270 ( 0.000 5.775 0.262) 5.781 7.492 ( 0.000 0.970 0.226) 0.996 7.502 ( 0.000 -6.399 4.760) 7.976 7.511 ( 0.000 7.419 0.308) 7.426 7.722 ( 0.000 -0.559 -0.515) 0.761 8.053 ( 0.000 -15.992 -6.288) 17.184 8.076 ( 0.000 1.893 9.552) 9.738 8.173 ( 0.000 -3.315 1.294) 3.559 8.398 ( 0.000 9.685 5.865) 11.322 8.426 ( 0.000 1.091 -1.996) 2.275 8.531 ( 0.000 1.623 -10.882) 11.003 8.598 ( 0.000 1.120 -0.859) 1.411 8.948 ( 0.000 0.272 0.046) 0.276 9.042 ( 0.000 -3.398 -1.005) 3.544 9.484 ( 0.000 2.471 5.033) 5.607 9.590 ( 0.000 -0.035 -3.881) 3.881 9.613 ( 0.000 8.914 -0.211) 8.917 9.867 ( 0.000 0.856 0.485) 0.984 10.208 ( 0.000 5.466 -3.832) 6.675 10.622 ( 0.000 -6.900 -1.732) 7.114 10.647 ( 0.000 3.415 1.881) 3.899 11.106 ( 0.000 -12.635 -2.498) 12.880 14.566 ( 0.000 3.959 2.543) 4.706 14.694 ( 0.000 5.750 -0.546) 5.775 14.801 ( 0.000 0.697 0.073) 0.700 14.861 ( 0.000 -1.087 -0.302) 1.129 14.917 ( 0.000 2.382 3.041) 3.863 15.435 ( 0.000 -7.505 -5.504) 9.307 16.355 ( 0.000 -1.206 -0.159) 1.216 16.473 ( 0.000 -3.086 -0.436) 3.117 ======================= Grid point 211 (74/80) ======================= q-point: ( 0.14 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 23.490 3.782 4.223) 24.164 2.050 ( 1.012 -2.407 4.428) 5.140 2.377 ( 9.683 -7.331 5.010) 13.138 2.449 ( 12.416 -9.079 -2.413) 15.569 2.893 ( -3.414 15.725 -1.831) 16.195 3.068 ( -6.932 15.880 -0.151) 17.328 3.178 ( 0.462 3.353 3.147) 4.621 3.270 ( -0.705 3.404 -5.367) 6.395 3.490 ( -1.102 -0.248 3.421) 3.603 3.603 ( 2.894 0.730 -3.792) 4.826 3.958 ( -3.263 5.067 -0.963) 6.104 4.103 ( 0.486 5.165 -0.141) 5.190 4.243 ( 2.472 0.014 1.865) 3.097 4.291 ( 2.695 -4.882 0.703) 5.621 4.399 ( 4.880 -5.482 9.540) 12.037 4.705 ( 1.929 2.692 -11.785) 12.241 4.821 ( -0.310 -3.825 13.050) 13.603 5.006 ( 1.689 -10.425 4.263) 11.389 5.169 ( -2.340 3.369 -3.414) 5.337 5.290 ( 5.946 1.642 2.737) 6.749 5.362 ( 2.246 0.160 -11.236) 11.459 5.683 ( 4.643 -5.048 -0.862) 6.912 5.778 ( -4.791 -8.065 -3.228) 9.921 5.930 ( -7.159 2.517 0.521) 7.606 6.136 ( 0.149 9.299 2.500) 9.631 6.195 ( 3.246 5.993 -2.644) 7.311 6.272 ( -0.117 -4.829 3.921) 6.222 6.456 ( -8.264 -0.040 -0.586) 8.284 6.642 ( -0.782 0.369 -4.310) 4.396 6.762 ( 2.950 2.777 -2.681) 4.858 7.287 ( -1.601 2.713 1.180) 3.364 7.412 ( -5.571 -3.261 6.622) 9.248 7.452 ( -3.549 -0.547 1.587) 3.925 7.560 ( 4.650 7.098 -3.936) 9.353 7.745 ( -0.155 -1.012 1.724) 2.005 8.009 ( -4.423 -3.578 -1.673) 5.929 8.036 ( -3.510 -4.845 5.408) 8.065 8.191 ( 2.755 -4.365 -0.236) 5.168 8.390 ( -0.981 5.276 1.241) 5.508 8.414 ( -2.265 1.396 -4.152) 4.932 8.532 ( 4.357 3.394 -0.379) 5.535 8.724 ( 8.731 -0.413 -2.828) 9.187 8.959 ( 1.262 -1.000 -0.125) 1.615 9.060 ( 2.398 -4.192 -0.887) 4.910 9.508 ( 2.067 2.521 5.432) 6.335 9.574 ( -1.668 3.603 -0.884) 4.068 9.629 ( 1.386 3.735 -3.641) 5.397 9.833 ( -3.256 0.742 -0.023) 3.339 10.196 ( -1.236 5.802 -4.052) 7.184 10.591 ( -5.198 2.790 1.186) 6.017 10.635 ( 1.111 -5.461 -1.414) 5.749 11.082 ( -2.481 -12.068 -2.102) 12.499 14.541 ( -2.410 2.644 2.047) 4.121 14.607 ( -5.633 2.640 0.404) 6.234 14.799 ( 0.128 1.822 0.320) 1.854 14.909 ( 0.570 -0.640 4.113) 4.202 15.009 ( 10.439 4.539 -2.245) 11.603 15.491 ( 4.869 -6.575 -5.406) 9.806 16.345 ( -0.922 -1.556 -0.163) 1.816 16.452 ( -2.019 -3.099 -0.423) 3.723 ======================= Grid point 212 (75/80) ======================= q-point: ( 0.29 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 8.496 4.145 7.343) 11.970 2.229 ( 15.261 5.061 1.337) 16.134 2.544 ( 10.928 -0.046 8.712) 13.976 2.742 ( 3.366 1.764 -2.656) 4.636 2.814 ( 1.647 5.392 -2.386) 6.122 2.979 ( 3.071 2.139 -0.255) 3.752 3.184 ( 0.275 8.775 0.556) 8.797 3.258 ( -0.212 5.764 -5.219) 7.779 3.464 ( -0.646 -4.372 2.629) 5.142 3.658 ( 1.233 0.504 -0.647) 1.481 3.909 ( -1.026 2.273 -2.425) 3.479 4.086 ( -2.284 2.739 -0.179) 3.571 4.291 ( 2.042 -1.579 0.778) 2.696 4.346 ( 1.791 -8.238 -0.264) 8.435 4.481 ( 4.222 -2.652 10.937) 12.020 4.775 ( 0.474 -5.590 -10.273) 11.705 4.812 ( 2.466 -2.871 9.090) 9.846 5.035 ( 1.586 -6.503 5.395) 8.597 5.180 ( 2.627 -2.018 -3.695) 4.963 5.330 ( 1.146 -2.953 -5.222) 6.108 5.455 ( 1.753 -4.599 -3.919) 6.292 5.559 ( -9.131 -10.133 0.405) 13.646 5.782 ( 3.686 6.575 4.580) 8.820 5.983 ( 9.390 3.026 -3.114) 10.346 6.098 ( -3.418 10.407 -0.634) 10.972 6.159 ( -9.594 2.068 -4.114) 10.642 6.295 ( 1.911 5.075 2.226) 5.861 6.369 ( 1.889 0.504 -1.936) 2.751 6.654 ( 3.503 5.571 -4.004) 7.703 6.776 ( -2.243 7.372 -1.395) 7.831 7.165 ( -8.783 -0.467 1.567) 8.934 7.312 ( -5.535 1.039 2.510) 6.166 7.408 ( -0.338 -8.008 7.099) 10.707 7.630 ( -1.090 5.457 -0.039) 5.565 7.692 ( -3.287 3.314 0.167) 4.671 7.905 ( -6.763 -4.450 -4.151) 9.098 7.984 ( 0.907 4.029 3.303) 5.288 8.259 ( 2.059 -4.248 -0.400) 4.737 8.334 ( -2.803 7.738 -1.532) 8.371 8.394 ( -0.523 -2.409 0.091) 2.467 8.691 ( 11.280 0.506 1.148) 11.349 8.867 ( 5.464 -5.183 -1.730) 7.727 8.998 ( 2.445 -2.953 -0.006) 3.834 9.153 ( 6.575 -5.506 1.085) 8.644 9.516 ( -3.042 4.203 3.105) 6.047 9.553 ( 1.200 2.198 2.524) 3.556 9.657 ( 1.065 0.670 -5.160) 5.311 9.760 ( -3.699 0.241 -1.220) 3.902 10.165 ( -1.531 7.396 -4.724) 8.909 10.449 ( -8.826 6.030 -0.357) 10.696 10.683 ( 3.943 -6.735 -1.091) 7.880 11.012 ( -4.719 -10.747 -1.383) 11.819 14.488 ( -2.554 0.497 1.361) 2.936 14.514 ( -3.777 0.417 1.080) 3.951 14.818 ( 1.665 3.183 1.563) 3.918 14.909 ( -0.427 1.005 3.674) 3.832 15.235 ( 12.033 4.180 -3.292) 13.157 15.577 ( 2.942 -3.965 -5.256) 7.211 16.326 ( -0.808 -2.554 -0.181) 2.685 16.403 ( -2.790 -3.306 -0.408) 4.345 ======================= Grid point 213 (76/80) ======================= q-point: ( 0.43 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 9.979 7.850 5.527) 13.847 2.406 ( 3.507 8.825 1.734) 9.653 2.588 ( -5.320 9.567 3.752) 11.572 2.617 ( -5.776 10.897 6.508) 13.945 3.009 ( 10.609 -2.020 -2.025) 10.988 3.105 ( 0.765 -2.270 0.698) 2.495 3.227 ( 5.013 0.728 -2.750) 5.764 3.272 ( 0.910 3.099 -3.047) 4.440 3.496 ( 4.767 -1.803 0.700) 5.144 3.616 ( -5.366 1.678 -0.933) 5.699 3.936 ( 3.524 0.025 -1.000) 3.663 4.019 ( -4.344 0.961 0.605) 4.490 4.318 ( 1.088 -8.106 -2.170) 8.461 4.345 ( -1.422 -10.614 -3.310) 11.209 4.582 ( 5.960 -2.599 9.390) 11.422 4.697 ( -5.604 -3.427 4.583) 8.010 4.917 ( 5.569 -11.544 1.003) 12.856 5.011 ( -3.963 -14.718 -0.754) 15.261 5.267 ( 5.715 0.603 0.698) 5.789 5.357 ( -1.260 -2.309 3.016) 4.003 5.425 ( -1.283 -1.632 -5.850) 6.208 5.442 ( -2.091 -2.826 -2.233) 4.165 5.928 ( 3.315 4.642 -4.185) 7.075 5.962 ( -4.308 4.603 -5.143) 8.136 6.006 ( 0.662 12.678 2.452) 12.930 6.130 ( -2.815 6.291 0.958) 6.958 6.336 ( 7.018 1.119 -3.949) 8.130 6.444 ( 0.855 -1.760 -1.150) 2.269 6.706 ( -1.260 13.257 -0.162) 13.317 6.740 ( 0.756 15.300 -1.306) 15.375 7.045 ( 0.125 -7.337 1.380) 7.466 7.174 ( -8.956 -2.562 1.580) 9.448 7.440 ( 3.812 -2.911 5.788) 7.517 7.543 ( -5.898 3.239 4.625) 8.165 7.664 ( 1.569 2.935 -0.666) 3.394 7.759 ( -7.264 -2.136 -1.945) 7.818 8.078 ( 6.736 6.999 -2.297) 9.982 8.202 ( -5.690 4.870 -3.825) 8.410 8.346 ( 1.868 0.686 2.525) 3.215 8.377 ( -1.252 -1.238 1.204) 2.133 8.903 ( 7.513 -7.693 0.291) 10.757 8.948 ( 2.305 -10.016 -2.793) 10.651 9.058 ( 5.719 -1.388 3.364) 6.778 9.201 ( -4.521 -4.470 4.097) 7.563 9.502 ( 3.158 2.938 2.617) 5.045 9.559 ( -1.121 2.336 3.704) 4.520 9.662 ( 0.268 -0.053 -6.430) 6.436 9.699 ( -2.912 -1.631 -3.024) 4.503 10.168 ( 2.739 9.641 -4.644) 11.047 10.278 ( -8.020 8.849 -2.646) 12.232 10.783 ( 6.044 -7.826 -0.863) 9.925 10.904 ( -6.170 -9.236 -0.945) 11.148 14.454 ( -0.731 -0.707 1.197) 1.571 14.462 ( -1.553 -0.729 1.226) 2.108 14.856 ( 2.075 3.324 2.543) 4.671 14.891 ( -1.450 2.412 3.212) 4.271 15.449 ( 9.374 2.576 -4.171) 10.578 15.576 ( -3.380 -0.372 -4.871) 5.940 16.323 ( 0.697 -3.601 -0.268) 3.678 16.353 ( -2.233 -3.717 -0.378) 4.353 ======================= Grid point 217 (77/80) ======================= q-point: ( 0.00 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 9.051 1.908) 9.250 1.846 ( 0.000 -13.984 0.065) 13.985 2.146 ( 0.000 4.928 4.099) 6.410 2.275 ( 0.000 -7.594 2.956) 8.149 3.183 ( 0.000 2.063 2.135) 2.969 3.245 ( 0.000 -3.686 -0.311) 3.699 3.265 ( 0.000 17.390 0.362) 17.393 3.428 ( 0.000 9.810 -0.209) 9.813 3.514 ( 0.000 -2.421 0.268) 2.435 3.534 ( 0.000 -6.430 -1.755) 6.665 4.098 ( 0.000 3.913 -0.852) 4.005 4.140 ( 0.000 3.715 8.814) 9.564 4.184 ( 0.000 -4.681 -2.111) 5.135 4.233 ( 0.000 -4.855 3.537) 6.007 4.397 ( 0.000 15.269 -0.574) 15.280 4.699 ( 0.000 -16.102 0.213) 16.103 4.768 ( 0.000 1.501 -7.575) 7.722 4.781 ( 0.000 -0.175 1.883) 1.891 5.306 ( 0.000 5.049 1.075) 5.162 5.322 ( 0.000 6.470 -6.212) 8.969 5.376 ( 0.000 -1.854 0.690) 1.978 5.487 ( 0.000 -9.789 1.379) 9.886 5.720 ( 0.000 5.304 -5.872) 7.913 5.944 ( 0.000 -15.736 1.341) 15.793 6.204 ( 0.000 5.250 4.676) 7.030 6.226 ( 0.000 2.490 0.307) 2.509 6.308 ( 0.000 7.350 -0.847) 7.399 6.443 ( 0.000 -6.876 0.427) 6.889 6.688 ( 0.000 4.056 3.810) 5.565 6.753 ( 0.000 -1.390 2.122) 2.536 7.373 ( 0.000 5.175 0.375) 5.189 7.458 ( 0.000 -3.593 0.368) 3.611 7.498 ( 0.000 7.036 -3.384) 7.808 7.644 ( 0.000 5.512 -0.291) 5.520 7.709 ( 0.000 -1.542 -0.631) 1.666 7.737 ( 0.000 -16.487 -6.943) 17.889 8.093 ( 0.000 0.627 4.122) 4.170 8.119 ( 0.000 -2.263 3.022) 3.775 8.479 ( 0.000 3.613 -3.763) 5.216 8.532 ( 0.000 -1.575 -7.255) 7.424 8.538 ( 0.000 5.183 3.248) 6.116 8.597 ( 0.000 -1.362 0.871) 1.616 8.960 ( 0.000 1.081 -0.274) 1.116 8.990 ( 0.000 -2.158 -0.744) 2.283 9.533 ( 0.000 2.573 3.287) 4.175 9.574 ( 0.000 -1.647 0.195) 1.658 9.769 ( 0.000 7.052 0.675) 7.084 9.859 ( 0.000 -2.314 1.268) 2.639 10.330 ( 0.000 7.403 -3.906) 8.370 10.478 ( 0.000 -8.091 -2.952) 8.613 10.730 ( 0.000 5.897 0.293) 5.904 10.883 ( 0.000 -10.404 -1.112) 10.463 14.646 ( 0.000 4.358 3.511) 5.597 14.716 ( 0.000 -2.479 3.679) 4.437 14.817 ( 0.000 1.041 -0.057) 1.042 14.839 ( 0.000 -1.214 -0.190) 1.228 15.049 ( 0.000 10.513 -3.169) 10.980 15.258 ( 0.000 -10.877 -4.744) 11.866 16.361 ( 0.000 1.769 -0.414) 1.817 16.411 ( 0.000 -3.283 -0.442) 3.313 ======================= Grid point 218 (78/80) ======================= q-point: ( 0.14 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 23.030 7.460 2.150) 24.304 2.017 ( 14.427 -4.530 1.626) 15.209 2.225 ( 9.281 -1.807 2.986) 9.915 2.314 ( 4.278 -7.620 2.505) 9.091 3.124 ( -5.306 6.753 0.557) 8.606 3.207 ( -4.448 -2.062 -0.333) 4.914 3.308 ( 3.330 12.340 1.837) 12.913 3.393 ( -2.801 8.682 -0.645) 9.146 3.487 ( -2.667 -0.451 -0.330) 2.725 3.548 ( 1.839 -8.163 -0.387) 8.376 4.020 ( -3.845 4.511 1.749) 6.180 4.134 ( -2.733 -5.245 -0.167) 5.917 4.222 ( 3.466 2.231 3.437) 5.367 4.295 ( 3.899 -4.146 2.633) 6.270 4.422 ( 1.970 13.759 0.829) 13.924 4.687 ( -1.499 -10.245 -2.761) 10.716 4.778 ( 0.067 -0.524 3.750) 3.787 4.801 ( 2.865 -4.725 -5.423) 7.742 5.278 ( -4.013 6.364 -0.520) 7.541 5.312 ( -1.275 1.702 0.197) 2.136 5.360 ( 1.315 -0.171 -6.544) 6.677 5.469 ( -3.240 -11.462 -0.944) 11.948 5.782 ( 6.444 3.788 -0.513) 7.492 5.884 ( -1.711 -5.939 1.740) 6.421 6.233 ( -0.343 1.279 0.646) 1.473 6.242 ( 1.953 0.939 1.988) 2.941 6.333 ( 0.999 6.868 -1.468) 7.093 6.426 ( -1.235 -3.185 0.386) 3.438 6.690 ( 0.711 5.208 1.200) 5.391 6.786 ( 3.811 -2.609 2.157) 5.097 7.344 ( -4.255 3.185 0.289) 5.323 7.373 ( -6.928 0.352 0.954) 7.002 7.477 ( -2.680 4.484 0.972) 5.314 7.658 ( -1.723 -8.924 2.370) 9.393 7.710 ( 5.425 4.692 -3.292) 7.892 7.804 ( 2.646 -6.323 -7.581) 10.221 8.077 ( -1.169 1.392 4.836) 5.167 8.115 ( 0.619 -3.211 1.763) 3.715 8.427 ( -3.129 3.016 -3.170) 5.379 8.471 ( -3.150 -0.388 -4.461) 5.475 8.615 ( 5.112 5.114 2.103) 7.530 8.694 ( 6.292 -2.927 -0.590) 6.965 8.957 ( 0.122 0.924 -0.439) 1.030 8.993 ( 0.931 -2.860 -0.691) 3.086 9.552 ( 1.677 2.166 3.292) 4.283 9.584 ( 0.683 -1.069 0.421) 1.337 9.741 ( -2.697 6.031 0.022) 6.607 9.822 ( -3.520 -2.322 0.762) 4.285 10.325 ( -0.472 7.729 -3.806) 8.628 10.478 ( 0.074 -8.326 -2.576) 8.716 10.702 ( -2.770 6.769 -0.144) 7.315 10.864 ( -1.938 -10.483 -1.126) 10.720 14.590 ( -4.694 2.439 2.428) 5.821 14.623 ( -6.396 -0.758 2.124) 6.782 14.838 ( 1.659 2.214 0.905) 2.911 14.880 ( 2.144 -2.119 2.198) 3.731 15.148 ( 8.905 9.433 -3.841) 13.528 15.334 ( 6.796 -9.733 -4.765) 12.791 16.345 ( -1.579 1.481 -0.411) 2.204 16.391 ( -1.962 -3.162 -0.442) 3.748 ======================= Grid point 219 (79/80) ======================= q-point: ( 0.29 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 11.311 10.060 4.178) 15.703 2.353 ( 17.537 8.212 1.437) 19.417 2.452 ( 15.909 -8.567 5.742) 18.959 2.555 ( 19.890 -12.545 -1.047) 23.539 2.982 ( -9.403 7.818 0.008) 12.228 3.066 ( -9.288 0.116 -0.009) 9.289 3.342 ( -1.062 6.924 -1.105) 7.091 3.370 ( 0.344 5.365 -0.059) 5.377 3.454 ( 1.227 3.674 1.168) 4.046 3.594 ( 2.298 -7.599 2.015) 8.191 3.973 ( -0.829 5.287 -1.153) 5.474 4.090 ( -1.556 -5.074 -0.286) 5.315 4.244 ( -1.690 2.008 -0.305) 2.642 4.332 ( -1.343 -2.019 -0.670) 2.516 4.448 ( 1.120 5.541 5.750) 8.064 4.645 ( -2.991 -9.775 -3.203) 10.712 4.775 ( -0.555 -0.430 6.707) 6.744 4.833 ( -0.785 -8.356 -2.275) 8.696 5.229 ( -0.204 3.184 1.218) 3.415 5.279 ( -0.849 -2.454 0.024) 2.597 5.398 ( 2.059 -1.343 -7.866) 8.241 5.416 ( -0.440 -4.172 -5.096) 6.600 5.901 ( 6.345 5.742 4.246) 9.552 5.984 ( 8.316 -2.685 0.962) 8.792 6.184 ( -3.699 3.221 -2.501) 5.506 6.247 ( -2.471 -1.223 -0.620) 2.826 6.338 ( 2.164 4.854 -2.223) 5.760 6.402 ( -1.405 0.459 -0.833) 1.697 6.767 ( 7.688 7.000 0.604) 10.415 6.870 ( 2.880 -0.976 1.357) 3.330 7.180 ( -11.179 2.041 1.807) 11.507 7.242 ( -5.705 -4.815 4.797) 8.874 7.414 ( -4.116 7.474 0.706) 8.561 7.600 ( -5.114 -9.147 2.838) 10.857 7.782 ( -0.389 4.274 -2.214) 4.829 7.824 ( 1.077 -0.741 -5.192) 5.355 8.088 ( 3.135 3.854 2.159) 5.417 8.162 ( 3.267 -4.861 2.318) 6.299 8.383 ( -1.262 2.230 -3.362) 4.228 8.424 ( -1.519 0.405 -3.324) 3.677 8.706 ( 3.858 1.998 0.123) 4.346 8.775 ( 1.734 -4.659 -1.138) 5.100 8.988 ( 3.301 2.002 1.074) 4.007 9.055 ( 5.240 -4.724 1.399) 7.192 9.576 ( -1.309 1.660 3.671) 4.236 9.582 ( 0.376 0.838 2.099) 2.291 9.689 ( -1.909 2.778 -2.769) 4.363 9.742 ( -4.168 -2.182 -0.892) 4.788 10.319 ( 0.197 8.746 -3.790) 9.534 10.475 ( -1.013 -6.447 -2.287) 6.915 10.643 ( -2.277 5.977 -0.882) 6.456 10.808 ( -3.726 -10.377 -1.111) 11.081 14.500 ( -3.993 0.782 1.735) 4.423 14.513 ( -4.583 -0.466 1.785) 4.940 14.874 ( 1.933 2.640 1.987) 3.828 14.910 ( 1.059 -1.031 2.721) 3.096 15.341 ( 10.038 6.845 -4.284) 12.883 15.474 ( 6.591 -6.753 -4.875) 10.622 16.306 ( -2.113 0.595 -0.387) 2.229 16.342 ( -2.868 -2.913 -0.440) 4.111 ======================= Grid point 220 (80/80) ======================= q-point: ( 0.43 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 12.199 10.519 2.987) 16.382 2.564 ( 8.938 5.409 1.714) 10.587 2.723 ( -1.216 4.516 6.784) 8.240 2.775 ( -9.786 6.432 2.242) 11.924 2.870 ( 10.480 -10.021 -0.229) 14.502 2.937 ( 0.096 -9.804 -0.846) 9.841 3.330 ( 0.016 5.290 -2.578) 5.885 3.346 ( -1.560 3.542 -2.284) 4.494 3.533 ( 5.225 3.531 4.560) 7.782 3.608 ( -1.583 -3.672 4.607) 6.101 4.002 ( 4.104 6.517 -3.871) 8.620 4.080 ( -0.651 3.297 -1.706) 3.769 4.171 ( -3.250 -3.779 -4.407) 6.653 4.236 ( -6.913 -2.868 -4.126) 8.547 4.490 ( 3.120 -5.161 5.530) 8.182 4.567 ( -4.605 -10.327 0.921) 11.345 4.770 ( 0.412 -2.527 6.426) 6.917 4.793 ( -2.013 -5.802 2.341) 6.573 5.265 ( 3.028 0.027 3.738) 4.810 5.293 ( 0.999 -3.044 4.296) 5.358 5.423 ( 0.445 0.812 -9.035) 9.083 5.433 ( 0.493 0.022 -7.353) 7.370 6.000 ( 2.007 2.859 -4.886) 6.006 6.020 ( -2.049 1.092 -5.915) 6.355 6.184 ( 1.092 4.912 2.209) 5.495 6.211 ( 0.567 1.570 0.996) 1.944 6.401 ( 3.405 4.374 -0.741) 5.592 6.428 ( 3.434 0.551 -0.408) 3.502 6.852 ( -2.075 1.990 1.358) 3.180 6.910 ( -2.208 -5.969 1.207) 6.478 7.010 ( 3.357 13.027 2.578) 13.697 7.171 ( -5.519 -0.715 4.358) 7.068 7.346 ( 1.015 -1.505 1.326) 2.248 7.463 ( -8.191 -8.738 2.490) 12.233 7.778 ( 1.145 6.399 -1.657) 6.709 7.814 ( -1.911 3.396 -2.576) 4.671 8.163 ( 3.251 1.139 0.846) 3.547 8.197 ( -0.079 -3.274 2.031) 3.854 8.381 ( 1.089 3.351 -2.124) 4.114 8.406 ( -0.949 2.725 -2.133) 3.588 8.765 ( 2.242 -4.903 -3.356) 6.350 8.787 ( -0.113 -6.344 -3.303) 7.153 9.071 ( 4.625 2.227 5.037) 7.192 9.126 ( 0.291 -3.481 5.008) 6.106 9.550 ( 0.339 2.216 3.145) 3.862 9.577 ( -1.184 -0.366 3.709) 3.911 9.666 ( -0.688 0.373 -4.386) 4.455 9.677 ( -2.196 -0.828 -3.584) 4.284 10.345 ( 2.715 8.661 -3.776) 9.831 10.418 ( -4.257 3.830 -3.153) 6.537 10.651 ( 2.847 -3.712 -0.942) 4.772 10.726 ( -4.440 -8.885 -1.020) 9.985 14.447 ( -1.331 -0.046 1.622) 2.099 14.451 ( -1.739 -0.424 1.676) 2.452 14.906 ( 1.270 1.837 2.530) 3.375 14.920 ( -0.085 0.453 2.749) 2.787 15.504 ( 6.068 3.119 -4.650) 8.257 15.555 ( 1.068 -2.001 -4.893) 5.393 16.277 ( -0.562 -0.954 -0.354) 1.163 16.292 ( -1.995 -2.376 -0.401) 3.128 =================== 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 3/26460 10.0 2333.401 2343.000 3061.341 0.000 0.000 0.000 3/26460 20.0 615.611 461.331 564.854 0.000 0.000 0.000 3/26460 30.0 228.521 152.188 175.787 0.000 0.000 0.000 3/26460 40.0 109.983 71.926 79.161 0.000 0.000 0.000 3/26460 50.0 63.326 41.589 44.372 0.000 0.000 0.000 3/26460 60.0 41.226 27.308 28.576 0.000 0.000 0.000 3/26460 70.0 29.280 19.559 20.219 0.000 0.000 0.000 3/26460 80.0 22.160 14.913 15.294 0.000 0.000 0.000 3/26460 90.0 17.589 11.913 12.151 0.000 0.000 0.000 3/26460 100.0 14.476 9.858 10.016 0.000 0.000 0.000 3/26460 110.0 12.254 8.384 8.493 0.000 0.000 0.000 3/26460 120.0 10.604 7.284 7.362 0.000 0.000 0.000 3/26460 130.0 9.339 6.438 6.495 0.000 0.000 0.000 3/26460 140.0 8.343 5.769 5.811 0.000 0.000 0.000 3/26460 150.0 7.541 5.228 5.260 0.000 0.000 0.000 3/26460 160.0 6.882 4.782 4.806 0.000 0.000 0.000 3/26460 170.0 6.332 4.408 4.427 0.000 0.000 0.000 3/26460 180.0 5.866 4.091 4.105 0.000 0.000 0.000 3/26460 190.0 5.466 3.818 3.829 0.000 0.000 0.000 3/26460 200.0 5.120 3.580 3.589 0.000 0.000 0.000 3/26460 210.0 4.816 3.372 3.379 0.000 0.000 0.000 3/26460 220.0 4.548 3.187 3.193 0.000 0.000 0.000 3/26460 230.0 4.310 3.023 3.027 0.000 0.000 0.000 3/26460 240.0 4.096 2.875 2.878 0.000 0.000 0.000 3/26460 250.0 3.904 2.742 2.744 0.000 0.000 0.000 3/26460 260.0 3.729 2.621 2.623 0.000 0.000 0.000 3/26460 270.0 3.570 2.511 2.512 0.000 0.000 0.000 3/26460 280.0 3.425 2.410 2.411 0.000 0.000 0.000 3/26460 290.0 3.292 2.317 2.318 0.000 0.000 0.000 3/26460 300.0 3.169 2.231 2.232 0.000 0.000 0.000 3/26460 310.0 3.055 2.152 2.152 0.000 0.000 0.000 3/26460 320.0 2.949 2.078 2.078 0.000 0.000 0.000 3/26460 330.0 2.851 2.010 2.009 0.000 0.000 0.000 3/26460 340.0 2.759 1.945 1.945 0.000 0.000 0.000 3/26460 350.0 2.673 1.885 1.885 0.000 0.000 0.000 3/26460 360.0 2.593 1.829 1.828 0.000 0.000 0.000 3/26460 370.0 2.517 1.776 1.775 0.000 0.000 0.000 3/26460 380.0 2.446 1.726 1.725 0.000 0.000 0.000 3/26460 390.0 2.379 1.679 1.678 0.000 0.000 0.000 3/26460 400.0 2.315 1.634 1.634 0.000 0.000 0.000 3/26460 410.0 2.255 1.592 1.591 0.000 0.000 0.000 3/26460 420.0 2.198 1.552 1.551 0.000 0.000 0.000 3/26460 430.0 2.144 1.514 1.513 0.000 0.000 0.000 3/26460 440.0 2.092 1.478 1.477 0.000 0.000 0.000 3/26460 450.0 2.044 1.444 1.443 0.000 0.000 0.000 3/26460 460.0 1.997 1.411 1.410 0.000 0.000 0.000 3/26460 470.0 1.952 1.380 1.379 0.000 0.000 0.000 3/26460 480.0 1.910 1.350 1.349 0.000 0.000 0.000 3/26460 490.0 1.869 1.321 1.320 0.000 0.000 0.000 3/26460 500.0 1.830 1.293 1.293 0.000 0.000 0.000 3/26460 510.0 1.793 1.267 1.266 0.000 0.000 0.000 3/26460 520.0 1.757 1.242 1.241 0.000 0.000 0.000 3/26460 530.0 1.722 1.218 1.217 0.000 0.000 0.000 3/26460 540.0 1.689 1.194 1.194 0.000 0.000 0.000 3/26460 550.0 1.658 1.172 1.171 0.000 0.000 0.000 3/26460 560.0 1.627 1.150 1.150 0.000 0.000 0.000 3/26460 570.0 1.597 1.130 1.129 0.000 0.000 0.000 3/26460 580.0 1.569 1.110 1.109 0.000 0.000 0.000 3/26460 590.0 1.542 1.090 1.090 0.000 0.000 0.000 3/26460 600.0 1.515 1.072 1.071 0.000 0.000 0.000 3/26460 610.0 1.490 1.054 1.053 0.000 0.000 0.000 3/26460 620.0 1.465 1.036 1.035 0.000 0.000 0.000 3/26460 630.0 1.441 1.019 1.019 0.000 0.000 0.000 3/26460 640.0 1.418 1.003 1.002 0.000 0.000 0.000 3/26460 650.0 1.396 0.987 0.987 0.000 0.000 0.000 3/26460 660.0 1.374 0.972 0.971 0.000 0.000 0.000 3/26460 670.0 1.353 0.957 0.956 0.000 0.000 0.000 3/26460 680.0 1.333 0.943 0.942 0.000 0.000 0.000 3/26460 690.0 1.313 0.929 0.928 0.000 0.000 0.000 3/26460 700.0 1.294 0.915 0.915 0.000 0.000 0.000 3/26460 710.0 1.275 0.902 0.902 0.000 0.000 0.000 3/26460 720.0 1.257 0.889 0.889 0.000 0.000 0.000 3/26460 730.0 1.240 0.877 0.876 0.000 0.000 0.000 3/26460 740.0 1.222 0.865 0.864 0.000 0.000 0.000 3/26460 750.0 1.206 0.853 0.853 0.000 0.000 0.000 3/26460 760.0 1.190 0.842 0.841 0.000 0.000 0.000 3/26460 770.0 1.174 0.831 0.830 0.000 0.000 0.000 3/26460 780.0 1.159 0.820 0.819 0.000 0.000 0.000 3/26460 790.0 1.144 0.809 0.809 0.000 0.000 0.000 3/26460 800.0 1.129 0.799 0.799 0.000 0.000 0.000 3/26460 810.0 1.115 0.789 0.789 0.000 0.000 0.000 3/26460 820.0 1.101 0.779 0.779 0.000 0.000 0.000 3/26460 830.0 1.088 0.770 0.769 0.000 0.000 0.000 3/26460 840.0 1.075 0.761 0.760 0.000 0.000 0.000 3/26460 850.0 1.062 0.751 0.751 0.000 0.000 0.000 3/26460 860.0 1.049 0.743 0.742 0.000 0.000 0.000 3/26460 870.0 1.037 0.734 0.733 0.000 0.000 0.000 3/26460 880.0 1.025 0.726 0.725 0.000 0.000 0.000 3/26460 890.0 1.013 0.717 0.717 0.000 0.000 0.000 3/26460 900.0 1.002 0.709 0.709 0.000 0.000 0.000 3/26460 910.0 0.991 0.701 0.701 0.000 0.000 0.000 3/26460 920.0 0.980 0.694 0.693 0.000 0.000 0.000 3/26460 930.0 0.969 0.686 0.686 0.000 0.000 0.000 3/26460 940.0 0.959 0.679 0.678 0.000 0.000 0.000 3/26460 950.0 0.949 0.671 0.671 0.000 0.000 0.000 3/26460 960.0 0.939 0.664 0.664 0.000 0.000 0.000 3/26460 970.0 0.929 0.657 0.657 0.000 0.000 0.000 3/26460 980.0 0.919 0.651 0.650 0.000 0.000 0.000 3/26460 990.0 0.910 0.644 0.644 0.000 0.000 0.000 3/26460 1000.0 0.901 0.638 0.637 0.000 0.000 0.000 3/26460 Thermal conductivity related properties were written into "kappa-m779.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:04:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|