----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.736777510000000 4.736777510000000 4.791720635000000 b 4.736777510000000 -4.736777510000000 4.791720635000000 c 4.736777510000000 4.736777510000000 -4.791720635000000 Atomic positions (fractional): *1 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 2 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 *3 La 0.74933467860436 0.12500000000000 0.12433467860436 138.905 4 La 0.87500000000000 0.99933467860436 0.62433467860436 138.905 5 La 0.00066532139564 0.62500000000000 0.87566532139564 138.905 6 La 0.37500000000000 0.25066532139564 0.37566532139564 138.905 *7 Te 0.77394497002896 0.52661472893901 0.39881745452906 127.600 8 Te 0.97605502997104 0.87487248450010 0.25266975891005 127.600 9 Te 0.27661472893901 0.02394497002896 0.89881745452906 127.600 10 Te 0.12512751549990 0.37779727440995 0.10118254547094 127.600 11 Te 0.12779727440995 0.37512751549990 0.60118254547094 127.600 12 Te 0.62487248450010 0.22605502997104 0.75266975891005 127.600 13 Te 0.47338527106099 0.87220272559005 0.24733024108995 127.600 14 Te 0.62220272559005 0.72338527106099 0.74733024108995 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.473555019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.473555019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.583441270000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 3 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 *5 La 0.75000000000000 0.37433467860436 0.37500000000000 138.905 > 3 6 La 0.37433467860436 0.25000000000000 0.62500000000000 138.905 > 4 7 La 0.75000000000000 0.12566532139564 0.87500000000000 138.905 > 5 8 La 0.12566532139564 0.25000000000000 0.12500000000000 138.905 > 6 9 La 0.25000000000000 0.87433467860436 0.87500000000000 138.905 > 3 10 La 0.87433467860436 0.75000000000000 0.12500000000000 138.905 > 4 11 La 0.25000000000000 0.62566532139564 0.37500000000000 138.905 > 5 12 La 0.62566532139564 0.75000000000000 0.62500000000000 138.905 > 6 *13 Te 0.07574360671955 0.32307384780951 0.45087112221946 127.600 > 7 14 Te 0.07574360671955 0.17692615219049 0.79912887778054 127.600 > 8 15 Te 0.32307384780951 0.57574360671955 0.70087112221946 127.600 > 9 16 Te 0.17692615219049 0.92425639328045 0.20087112221945 127.600 > 10 17 Te 0.42425639328045 0.17692615219049 0.95087112221946 127.600 > 11 18 Te 0.17692615219049 0.57574360671955 0.04912887778054 127.600 > 12 19 Te 0.32307384780951 0.92425639328045 0.54912887778054 127.600 > 13 20 Te 0.42425639328045 0.32307384780951 0.29912887778054 127.600 > 14 21 Te 0.57574360671955 0.82307384780951 0.95087112221946 127.600 > 7 22 Te 0.57574360671955 0.67692615219049 0.29912887778054 127.600 > 8 23 Te 0.82307384780951 0.07574360671955 0.20087112221945 127.600 > 9 24 Te 0.67692615219049 0.42425639328045 0.70087112221946 127.600 > 10 25 Te 0.92425639328045 0.67692615219049 0.45087112221946 127.600 > 11 26 Te 0.67692615219049 0.07574360671955 0.54912887778054 127.600 > 12 27 Te 0.82307384780951 0.42425639328045 0.04912887778054 127.600 > 13 28 Te 0.92425639328045 0.82307384780951 0.79912887778054 127.600 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.947110039999998 0.000000000000000 0.000000000000000 b 0.000000000000000 18.947110039999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.583441270000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 3 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 4 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 9 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 10 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 11 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 12 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 14 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 2 15 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 2 16 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 *17 La 0.37500000000000 0.18716733930218 0.37500000000000 138.905 > 3 18 La 0.87500000000000 0.18716733930218 0.37500000000000 138.905 > 3 19 La 0.37500000000000 0.68716733930218 0.37500000000000 138.905 > 3 20 La 0.87500000000000 0.68716733930218 0.37500000000000 138.905 > 3 21 La 0.18716733930218 0.12500000000000 0.62500000000000 138.905 > 4 22 La 0.68716733930218 0.12500000000000 0.62500000000000 138.905 > 4 23 La 0.18716733930218 0.62500000000000 0.62500000000000 138.905 > 4 24 La 0.68716733930218 0.62500000000000 0.62500000000000 138.905 > 4 25 La 0.37500000000000 0.06283266069782 0.87500000000000 138.905 > 5 26 La 0.87500000000000 0.06283266069782 0.87500000000000 138.905 > 5 27 La 0.37500000000000 0.56283266069782 0.87500000000000 138.905 > 5 28 La 0.87500000000000 0.56283266069782 0.87500000000000 138.905 > 5 29 La 0.06283266069782 0.12500000000000 0.12500000000000 138.905 > 6 30 La 0.56283266069782 0.12500000000000 0.12500000000000 138.905 > 6 31 La 0.06283266069782 0.62500000000000 0.12500000000000 138.905 > 6 32 La 0.56283266069782 0.62500000000000 0.12500000000000 138.905 > 6 33 La 0.12500000000000 0.43716733930218 0.87500000000000 138.905 > 3 34 La 0.62500000000000 0.43716733930218 0.87500000000000 138.905 > 3 35 La 0.12500000000000 0.93716733930218 0.87500000000000 138.905 > 3 36 La 0.62500000000000 0.93716733930218 0.87500000000000 138.905 > 3 37 La 0.43716733930218 0.37500000000000 0.12500000000000 138.905 > 4 38 La 0.93716733930218 0.37500000000000 0.12500000000000 138.905 > 4 39 La 0.43716733930218 0.87500000000000 0.12500000000000 138.905 > 4 40 La 0.93716733930218 0.87500000000000 0.12500000000000 138.905 > 4 41 La 0.12500000000000 0.31283266069782 0.37500000000000 138.905 > 5 42 La 0.62500000000000 0.31283266069782 0.37500000000000 138.905 > 5 43 La 0.12500000000000 0.81283266069782 0.37500000000000 138.905 > 5 44 La 0.62500000000000 0.81283266069782 0.37500000000000 138.905 > 5 45 La 0.31283266069782 0.37500000000000 0.62500000000000 138.905 > 6 46 La 0.81283266069782 0.37500000000000 0.62500000000000 138.905 > 6 47 La 0.31283266069782 0.87500000000000 0.62500000000000 138.905 > 6 48 La 0.81283266069782 0.87500000000000 0.62500000000000 138.905 > 6 *49 Te 0.03787180335978 0.16153692390475 0.45087112221946 127.600 > 7 50 Te 0.53787180335978 0.16153692390475 0.45087112221946 127.600 > 7 51 Te 0.03787180335978 0.66153692390475 0.45087112221946 127.600 > 7 52 Te 0.53787180335978 0.66153692390475 0.45087112221946 127.600 > 7 53 Te 0.03787180335978 0.08846307609525 0.79912887778054 127.600 > 8 54 Te 0.53787180335978 0.08846307609525 0.79912887778054 127.600 > 8 55 Te 0.03787180335978 0.58846307609525 0.79912887778054 127.600 > 8 56 Te 0.53787180335978 0.58846307609525 0.79912887778054 127.600 > 8 57 Te 0.16153692390475 0.28787180335978 0.70087112221946 127.600 > 9 58 Te 0.66153692390475 0.28787180335978 0.70087112221946 127.600 > 9 59 Te 0.16153692390475 0.78787180335978 0.70087112221946 127.600 > 9 60 Te 0.66153692390475 0.78787180335978 0.70087112221946 127.600 > 9 61 Te 0.08846307609525 0.46212819664022 0.20087112221945 127.600 > 10 62 Te 0.58846307609525 0.46212819664022 0.20087112221945 127.600 > 10 63 Te 0.08846307609525 0.96212819664022 0.20087112221945 127.600 > 10 64 Te 0.58846307609525 0.96212819664022 0.20087112221945 127.600 > 10 65 Te 0.21212819664022 0.08846307609525 0.95087112221946 127.600 > 11 66 Te 0.71212819664022 0.08846307609525 0.95087112221946 127.600 > 11 67 Te 0.21212819664022 0.58846307609525 0.95087112221946 127.600 > 11 68 Te 0.71212819664022 0.58846307609525 0.95087112221946 127.600 > 11 69 Te 0.08846307609525 0.28787180335978 0.04912887778054 127.600 > 12 70 Te 0.58846307609525 0.28787180335978 0.04912887778054 127.600 > 12 71 Te 0.08846307609525 0.78787180335978 0.04912887778054 127.600 > 12 72 Te 0.58846307609525 0.78787180335978 0.04912887778054 127.600 > 12 73 Te 0.16153692390475 0.46212819664022 0.54912887778054 127.600 > 13 74 Te 0.66153692390475 0.46212819664022 0.54912887778054 127.600 > 13 75 Te 0.16153692390475 0.96212819664022 0.54912887778054 127.600 > 13 76 Te 0.66153692390475 0.96212819664022 0.54912887778054 127.600 > 13 77 Te 0.21212819664022 0.16153692390475 0.29912887778054 127.600 > 14 78 Te 0.71212819664022 0.16153692390475 0.29912887778054 127.600 > 14 79 Te 0.21212819664022 0.66153692390475 0.29912887778054 127.600 > 14 80 Te 0.71212819664022 0.66153692390475 0.29912887778054 127.600 > 14 81 Te 0.28787180335978 0.41153692390475 0.95087112221946 127.600 > 7 82 Te 0.78787180335978 0.41153692390475 0.95087112221946 127.600 > 7 83 Te 0.28787180335978 0.91153692390475 0.95087112221946 127.600 > 7 84 Te 0.78787180335978 0.91153692390475 0.95087112221946 127.600 > 7 85 Te 0.28787180335978 0.33846307609525 0.29912887778054 127.600 > 8 86 Te 0.78787180335978 0.33846307609525 0.29912887778054 127.600 > 8 87 Te 0.28787180335978 0.83846307609525 0.29912887778054 127.600 > 8 88 Te 0.78787180335978 0.83846307609525 0.29912887778054 127.600 > 8 89 Te 0.41153692390475 0.03787180335978 0.20087112221945 127.600 > 9 90 Te 0.91153692390475 0.03787180335978 0.20087112221945 127.600 > 9 91 Te 0.41153692390475 0.53787180335978 0.20087112221945 127.600 > 9 92 Te 0.91153692390475 0.53787180335978 0.20087112221945 127.600 > 9 93 Te 0.33846307609525 0.21212819664022 0.70087112221946 127.600 > 10 94 Te 0.83846307609525 0.21212819664022 0.70087112221946 127.600 > 10 95 Te 0.33846307609525 0.71212819664022 0.70087112221946 127.600 > 10 96 Te 0.83846307609525 0.71212819664022 0.70087112221946 127.600 > 10 97 Te 0.46212819664022 0.33846307609525 0.45087112221946 127.600 > 11 98 Te 0.96212819664022 0.33846307609525 0.45087112221946 127.600 > 11 99 Te 0.46212819664022 0.83846307609525 0.45087112221946 127.600 > 11 100 Te 0.96212819664022 0.83846307609525 0.45087112221946 127.600 > 11 101 Te 0.33846307609525 0.03787180335978 0.54912887778054 127.600 > 12 102 Te 0.83846307609525 0.03787180335978 0.54912887778054 127.600 > 12 103 Te 0.33846307609525 0.53787180335978 0.54912887778054 127.600 > 12 104 Te 0.83846307609525 0.53787180335978 0.54912887778054 127.600 > 12 105 Te 0.41153692390475 0.21212819664022 0.04912887778054 127.600 > 13 106 Te 0.91153692390475 0.21212819664022 0.04912887778054 127.600 > 13 107 Te 0.41153692390475 0.71212819664022 0.04912887778054 127.600 > 13 108 Te 0.91153692390475 0.71212819664022 0.04912887778054 127.600 > 13 109 Te 0.46212819664022 0.41153692390475 0.79912887778054 127.600 > 14 110 Te 0.96212819664022 0.41153692390475 0.79912887778054 127.600 > 14 111 Te 0.46212819664022 0.91153692390475 0.79912887778054 127.600 > 14 112 Te 0.96212819664022 0.91153692390475 0.79912887778054 127.600 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9780356 0.0000000 0.0000000 0.0000000 11.9780356 0.0000000 0.0000000 0.0000000 12.0671022 -------------------------- Born effective charges -------------------------- 1 Ca 2.4536170 -0.0870904 0.0000000 0.0870904 2.4536170 -0.0000000 0.0000000 0.0000000 2.9237832 2 Ca 2.4536170 0.0870904 0.0000000 -0.0870904 2.4536170 -0.0000000 0.0000000 0.0000000 2.9237832 3 La 4.3320915 0.0000000 -0.3077929 0.0000000 4.0757337 -0.0000000 -0.0298961 0.0000000 3.8870891 4 La 4.0757337 0.0000000 0.0000000 0.0000000 4.3320915 -0.3077929 0.0000000 -0.0298961 3.8870891 5 La 4.3320915 0.0000000 0.3077929 0.0000000 4.0757337 -0.0000000 0.0298961 0.0000000 3.8870891 6 La 4.0757337 0.0000000 0.0000000 0.0000000 4.3320915 0.3077929 0.0000000 0.0298961 3.8870891 7 Te -3.0446634 -0.1476936 -0.2239629 -0.1653195 -2.3860578 -0.1993698 -0.4619739 -0.0547141 -2.6744903 8 Te -3.0446634 0.1476936 0.2239629 0.1653195 -2.3860578 -0.1993698 0.4619739 -0.0547141 -2.6744903 9 Te -2.3860578 -0.1653195 -0.1993698 -0.1476936 -3.0446634 -0.2239629 -0.0547141 -0.4619739 -2.6744903 10 Te -2.3860578 -0.1653195 0.1993698 -0.1476936 -3.0446634 0.2239629 0.0547141 0.4619739 -2.6744903 11 Te -3.0446634 -0.1476936 0.2239629 -0.1653195 -2.3860578 0.1993698 0.4619739 0.0547141 -2.6744903 12 Te -2.3860578 0.1653195 -0.1993698 0.1476936 -3.0446634 0.2239629 -0.0547141 0.4619739 -2.6744903 13 Te -2.3860578 0.1653195 0.1993698 0.1476936 -3.0446634 -0.2239629 0.0547141 -0.4619739 -2.6744903 14 Te -3.0446634 0.1476936 -0.2239629 0.1653195 -2.3860578 0.1993698 -0.4619739 0.0547141 -2.6744903 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.983 Solver_block: 200 / 240 - Time: 0.967 Solver_block: 240 / 240 - Time: 0.452 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.420 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), 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 2026-01-08 09:28:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.736777510000000 4.736777510000000 4.791720635000000 b 4.736777510000000 -4.736777510000000 4.791720635000000 c 4.736777510000000 4.736777510000000 -4.791720635000000 Atomic positions (fractional): 1 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 2 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 3 La 0.74933467860436 0.12500000000000 0.12433467860436 138.905 4 La 0.87500000000000 0.99933467860436 0.62433467860436 138.905 5 La 0.00066532139564 0.62500000000000 0.87566532139564 138.905 6 La 0.37500000000000 0.25066532139564 0.37566532139564 138.905 7 Te 0.77394497002896 0.52661472893901 0.39881745452906 127.600 8 Te 0.97605502997104 0.87487248450010 0.25266975891005 127.600 9 Te 0.27661472893901 0.02394497002896 0.89881745452906 127.600 10 Te 0.12512751549990 0.37779727440995 0.10118254547094 127.600 11 Te 0.12779727440995 0.37512751549990 0.60118254547094 127.600 12 Te 0.62487248450010 0.22605502997104 0.75266975891005 127.600 13 Te 0.47338527106099 0.87220272559005 0.24733024108995 127.600 14 Te 0.62220272559005 0.72338527106099 0.74733024108995 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.947110039999998 0.000000000000000 0.000000000000000 b 0.000000000000000 18.947110039999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.583441270000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 3 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 4 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 9 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 10 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 11 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 12 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 5 17 La 0.37500000000000 0.18716733930218 0.37500000000000 138.905 > 17 18 La 0.87500000000000 0.18716733930218 0.37500000000000 138.905 > 17 19 La 0.37500000000000 0.68716733930218 0.37500000000000 138.905 > 17 20 La 0.87500000000000 0.68716733930218 0.37500000000000 138.905 > 17 21 La 0.18716733930218 0.12500000000000 0.62500000000000 138.905 > 21 22 La 0.68716733930218 0.12500000000000 0.62500000000000 138.905 > 21 23 La 0.18716733930218 0.62500000000000 0.62500000000000 138.905 > 21 24 La 0.68716733930218 0.62500000000000 0.62500000000000 138.905 > 21 25 La 0.37500000000000 0.06283266069782 0.87500000000000 138.905 > 25 26 La 0.87500000000000 0.06283266069782 0.87500000000000 138.905 > 25 27 La 0.37500000000000 0.56283266069782 0.87500000000000 138.905 > 25 28 La 0.87500000000000 0.56283266069782 0.87500000000000 138.905 > 25 29 La 0.06283266069782 0.12500000000000 0.12500000000000 138.905 > 29 30 La 0.56283266069782 0.12500000000000 0.12500000000000 138.905 > 29 31 La 0.06283266069782 0.62500000000000 0.12500000000000 138.905 > 29 32 La 0.56283266069782 0.62500000000000 0.12500000000000 138.905 > 29 33 La 0.12500000000000 0.43716733930218 0.87500000000000 138.905 > 17 34 La 0.62500000000000 0.43716733930218 0.87500000000000 138.905 > 17 35 La 0.12500000000000 0.93716733930218 0.87500000000000 138.905 > 17 36 La 0.62500000000000 0.93716733930218 0.87500000000000 138.905 > 17 37 La 0.43716733930218 0.37500000000000 0.12500000000000 138.905 > 21 38 La 0.93716733930218 0.37500000000000 0.12500000000000 138.905 > 21 39 La 0.43716733930218 0.87500000000000 0.12500000000000 138.905 > 21 40 La 0.93716733930218 0.87500000000000 0.12500000000000 138.905 > 21 41 La 0.12500000000000 0.31283266069782 0.37500000000000 138.905 > 25 42 La 0.62500000000000 0.31283266069782 0.37500000000000 138.905 > 25 43 La 0.12500000000000 0.81283266069782 0.37500000000000 138.905 > 25 44 La 0.62500000000000 0.81283266069782 0.37500000000000 138.905 > 25 45 La 0.31283266069782 0.37500000000000 0.62500000000000 138.905 > 29 46 La 0.81283266069782 0.37500000000000 0.62500000000000 138.905 > 29 47 La 0.31283266069782 0.87500000000000 0.62500000000000 138.905 > 29 48 La 0.81283266069782 0.87500000000000 0.62500000000000 138.905 > 29 49 Te 0.03787180335978 0.16153692390475 0.45087112221946 127.600 > 49 50 Te 0.53787180335978 0.16153692390475 0.45087112221946 127.600 > 49 51 Te 0.03787180335978 0.66153692390475 0.45087112221946 127.600 > 49 52 Te 0.53787180335978 0.66153692390475 0.45087112221946 127.600 > 49 53 Te 0.03787180335978 0.08846307609525 0.79912887778054 127.600 > 53 54 Te 0.53787180335978 0.08846307609525 0.79912887778054 127.600 > 53 55 Te 0.03787180335978 0.58846307609525 0.79912887778054 127.600 > 53 56 Te 0.53787180335978 0.58846307609525 0.79912887778054 127.600 > 53 57 Te 0.16153692390475 0.28787180335978 0.70087112221946 127.600 > 57 58 Te 0.66153692390475 0.28787180335978 0.70087112221946 127.600 > 57 59 Te 0.16153692390475 0.78787180335978 0.70087112221946 127.600 > 57 60 Te 0.66153692390475 0.78787180335978 0.70087112221946 127.600 > 57 61 Te 0.08846307609525 0.46212819664022 0.20087112221945 127.600 > 61 62 Te 0.58846307609525 0.46212819664022 0.20087112221945 127.600 > 61 63 Te 0.08846307609525 0.96212819664022 0.20087112221945 127.600 > 61 64 Te 0.58846307609525 0.96212819664022 0.20087112221945 127.600 > 61 65 Te 0.21212819664022 0.08846307609525 0.95087112221946 127.600 > 65 66 Te 0.71212819664022 0.08846307609525 0.95087112221946 127.600 > 65 67 Te 0.21212819664022 0.58846307609525 0.95087112221946 127.600 > 65 68 Te 0.71212819664022 0.58846307609525 0.95087112221946 127.600 > 65 69 Te 0.08846307609525 0.28787180335978 0.04912887778054 127.600 > 69 70 Te 0.58846307609525 0.28787180335978 0.04912887778054 127.600 > 69 71 Te 0.08846307609525 0.78787180335978 0.04912887778054 127.600 > 69 72 Te 0.58846307609525 0.78787180335978 0.04912887778054 127.600 > 69 73 Te 0.16153692390475 0.46212819664022 0.54912887778054 127.600 > 73 74 Te 0.66153692390475 0.46212819664022 0.54912887778054 127.600 > 73 75 Te 0.16153692390475 0.96212819664022 0.54912887778054 127.600 > 73 76 Te 0.66153692390475 0.96212819664022 0.54912887778054 127.600 > 73 77 Te 0.21212819664022 0.16153692390475 0.29912887778054 127.600 > 77 78 Te 0.71212819664022 0.16153692390475 0.29912887778054 127.600 > 77 79 Te 0.21212819664022 0.66153692390475 0.29912887778054 127.600 > 77 80 Te 0.71212819664022 0.66153692390475 0.29912887778054 127.600 > 77 81 Te 0.28787180335978 0.41153692390475 0.95087112221946 127.600 > 49 82 Te 0.78787180335978 0.41153692390475 0.95087112221946 127.600 > 49 83 Te 0.28787180335978 0.91153692390475 0.95087112221946 127.600 > 49 84 Te 0.78787180335978 0.91153692390475 0.95087112221946 127.600 > 49 85 Te 0.28787180335978 0.33846307609525 0.29912887778054 127.600 > 53 86 Te 0.78787180335978 0.33846307609525 0.29912887778054 127.600 > 53 87 Te 0.28787180335978 0.83846307609525 0.29912887778054 127.600 > 53 88 Te 0.78787180335978 0.83846307609525 0.29912887778054 127.600 > 53 89 Te 0.41153692390475 0.03787180335978 0.20087112221945 127.600 > 57 90 Te 0.91153692390475 0.03787180335978 0.20087112221945 127.600 > 57 91 Te 0.41153692390475 0.53787180335978 0.20087112221945 127.600 > 57 92 Te 0.91153692390475 0.53787180335978 0.20087112221945 127.600 > 57 93 Te 0.33846307609525 0.21212819664022 0.70087112221946 127.600 > 61 94 Te 0.83846307609525 0.21212819664022 0.70087112221946 127.600 > 61 95 Te 0.33846307609525 0.71212819664022 0.70087112221946 127.600 > 61 96 Te 0.83846307609525 0.71212819664022 0.70087112221946 127.600 > 61 97 Te 0.46212819664022 0.33846307609525 0.45087112221946 127.600 > 65 98 Te 0.96212819664022 0.33846307609525 0.45087112221946 127.600 > 65 99 Te 0.46212819664022 0.83846307609525 0.45087112221946 127.600 > 65 100 Te 0.96212819664022 0.83846307609525 0.45087112221946 127.600 > 65 101 Te 0.33846307609525 0.03787180335978 0.54912887778054 127.600 > 69 102 Te 0.83846307609525 0.03787180335978 0.54912887778054 127.600 > 69 103 Te 0.33846307609525 0.53787180335978 0.54912887778054 127.600 > 69 104 Te 0.83846307609525 0.53787180335978 0.54912887778054 127.600 > 69 105 Te 0.41153692390475 0.21212819664022 0.04912887778054 127.600 > 73 106 Te 0.91153692390475 0.21212819664022 0.04912887778054 127.600 > 73 107 Te 0.41153692390475 0.71212819664022 0.04912887778054 127.600 > 73 108 Te 0.91153692390475 0.71212819664022 0.04912887778054 127.600 > 73 109 Te 0.46212819664022 0.41153692390475 0.79912887778054 127.600 > 77 110 Te 0.96212819664022 0.41153692390475 0.79912887778054 127.600 > 77 111 Te 0.46212819664022 0.91153692390475 0.79912887778054 127.600 > 77 112 Te 0.96212819664022 0.91153692390475 0.79912887778054 127.600 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9780356 0.0000000 0.0000000 0.0000000 11.9780356 0.0000000 0.0000000 0.0000000 12.0671022 -------------------------- Born effective charges -------------------------- 1 Ca 2.4536170 -0.0870904 0.0000000 0.0870904 2.4536170 -0.0000000 0.0000000 0.0000000 2.9237832 2 Ca 2.4536170 0.0870904 0.0000000 -0.0870904 2.4536170 -0.0000000 0.0000000 0.0000000 2.9237832 3 La 4.3320915 0.0000000 -0.3077929 0.0000000 4.0757337 -0.0000000 -0.0298961 0.0000000 3.8870891 4 La 4.0757337 0.0000000 0.0000000 0.0000000 4.3320915 -0.3077929 0.0000000 -0.0298961 3.8870891 5 La 4.3320915 0.0000000 0.3077929 0.0000000 4.0757337 -0.0000000 0.0298961 0.0000000 3.8870891 6 La 4.0757337 0.0000000 0.0000000 0.0000000 4.3320915 0.3077929 0.0000000 0.0298961 3.8870891 7 Te -3.0446634 -0.1476936 -0.2239629 -0.1653195 -2.3860578 -0.1993698 -0.4619739 -0.0547141 -2.6744903 8 Te -3.0446634 0.1476936 0.2239629 0.1653195 -2.3860578 -0.1993698 0.4619739 -0.0547141 -2.6744903 9 Te -2.3860578 -0.1653195 -0.1993698 -0.1476936 -3.0446634 -0.2239629 -0.0547141 -0.4619739 -2.6744903 10 Te -2.3860578 -0.1653195 0.1993698 -0.1476936 -3.0446634 0.2239629 0.0547141 0.4619739 -2.6744903 11 Te -3.0446634 -0.1476936 0.2239629 -0.1653195 -2.3860578 0.1993698 0.4619739 0.0547141 -2.6744903 12 Te -2.3860578 0.1653195 -0.1993698 0.1476936 -3.0446634 0.2239629 -0.0547141 0.4619739 -2.6744903 13 Te -2.3860578 0.1653195 0.1993698 0.1476936 -3.0446634 -0.2239629 0.0547141 -0.4619739 -2.6744903 14 Te -3.0446634 0.1476936 -0.2239629 0.1653195 -2.3860578 0.1993698 -0.4619739 0.0547141 -2.6744903 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000000 (zzx) 0.00000000 (zzx) 0.00000000 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.736777510000000 4.736777510000000 4.791720635000000 b 4.736777510000000 -4.736777510000000 4.791720635000000 c 4.736777510000000 4.736777510000000 -4.791720635000000 Atomic positions (fractional): 1 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 2 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 3 La 0.74933467860436 0.12500000000000 0.12433467860436 138.905 4 La 0.87500000000000 0.99933467860436 0.62433467860436 138.905 5 La 0.00066532139564 0.62500000000000 0.87566532139564 138.905 6 La 0.37500000000000 0.25066532139564 0.37566532139564 138.905 7 Te 0.77394497002896 0.52661472893901 0.39881745452906 127.600 8 Te 0.97605502997104 0.87487248450010 0.25266975891005 127.600 9 Te 0.27661472893901 0.02394497002896 0.89881745452906 127.600 10 Te 0.12512751549990 0.37779727440995 0.10118254547094 127.600 11 Te 0.12779727440995 0.37512751549990 0.60118254547094 127.600 12 Te 0.62487248450010 0.22605502997104 0.75266975891005 127.600 13 Te 0.47338527106099 0.87220272559005 0.24733024108995 127.600 14 Te 0.62220272559005 0.72338527106099 0.74733024108995 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.947110039999998 0.000000000000000 0.000000000000000 b 0.000000000000000 18.947110039999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.583441270000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 2 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 3 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 4 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 9 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 10 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 11 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 12 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 5 17 La 0.37500000000000 0.18716733930218 0.37500000000000 138.905 > 17 18 La 0.87500000000000 0.18716733930218 0.37500000000000 138.905 > 17 19 La 0.37500000000000 0.68716733930218 0.37500000000000 138.905 > 17 20 La 0.87500000000000 0.68716733930218 0.37500000000000 138.905 > 17 21 La 0.18716733930218 0.12500000000000 0.62500000000000 138.905 > 21 22 La 0.68716733930218 0.12500000000000 0.62500000000000 138.905 > 21 23 La 0.18716733930218 0.62500000000000 0.62500000000000 138.905 > 21 24 La 0.68716733930218 0.62500000000000 0.62500000000000 138.905 > 21 25 La 0.37500000000000 0.06283266069782 0.87500000000000 138.905 > 25 26 La 0.87500000000000 0.06283266069782 0.87500000000000 138.905 > 25 27 La 0.37500000000000 0.56283266069782 0.87500000000000 138.905 > 25 28 La 0.87500000000000 0.56283266069782 0.87500000000000 138.905 > 25 29 La 0.06283266069782 0.12500000000000 0.12500000000000 138.905 > 29 30 La 0.56283266069782 0.12500000000000 0.12500000000000 138.905 > 29 31 La 0.06283266069782 0.62500000000000 0.12500000000000 138.905 > 29 32 La 0.56283266069782 0.62500000000000 0.12500000000000 138.905 > 29 33 La 0.12500000000000 0.43716733930218 0.87500000000000 138.905 > 17 34 La 0.62500000000000 0.43716733930218 0.87500000000000 138.905 > 17 35 La 0.12500000000000 0.93716733930218 0.87500000000000 138.905 > 17 36 La 0.62500000000000 0.93716733930218 0.87500000000000 138.905 > 17 37 La 0.43716733930218 0.37500000000000 0.12500000000000 138.905 > 21 38 La 0.93716733930218 0.37500000000000 0.12500000000000 138.905 > 21 39 La 0.43716733930218 0.87500000000000 0.12500000000000 138.905 > 21 40 La 0.93716733930218 0.87500000000000 0.12500000000000 138.905 > 21 41 La 0.12500000000000 0.31283266069782 0.37500000000000 138.905 > 25 42 La 0.62500000000000 0.31283266069782 0.37500000000000 138.905 > 25 43 La 0.12500000000000 0.81283266069782 0.37500000000000 138.905 > 25 44 La 0.62500000000000 0.81283266069782 0.37500000000000 138.905 > 25 45 La 0.31283266069782 0.37500000000000 0.62500000000000 138.905 > 29 46 La 0.81283266069782 0.37500000000000 0.62500000000000 138.905 > 29 47 La 0.31283266069782 0.87500000000000 0.62500000000000 138.905 > 29 48 La 0.81283266069782 0.87500000000000 0.62500000000000 138.905 > 29 49 Te 0.03787180335978 0.16153692390475 0.45087112221946 127.600 > 49 50 Te 0.53787180335978 0.16153692390475 0.45087112221946 127.600 > 49 51 Te 0.03787180335978 0.66153692390475 0.45087112221946 127.600 > 49 52 Te 0.53787180335978 0.66153692390475 0.45087112221946 127.600 > 49 53 Te 0.03787180335978 0.08846307609525 0.79912887778054 127.600 > 53 54 Te 0.53787180335978 0.08846307609525 0.79912887778054 127.600 > 53 55 Te 0.03787180335978 0.58846307609525 0.79912887778054 127.600 > 53 56 Te 0.53787180335978 0.58846307609525 0.79912887778054 127.600 > 53 57 Te 0.16153692390475 0.28787180335978 0.70087112221946 127.600 > 57 58 Te 0.66153692390475 0.28787180335978 0.70087112221946 127.600 > 57 59 Te 0.16153692390475 0.78787180335978 0.70087112221946 127.600 > 57 60 Te 0.66153692390475 0.78787180335978 0.70087112221946 127.600 > 57 61 Te 0.08846307609525 0.46212819664022 0.20087112221945 127.600 > 61 62 Te 0.58846307609525 0.46212819664022 0.20087112221945 127.600 > 61 63 Te 0.08846307609525 0.96212819664022 0.20087112221945 127.600 > 61 64 Te 0.58846307609525 0.96212819664022 0.20087112221945 127.600 > 61 65 Te 0.21212819664022 0.08846307609525 0.95087112221946 127.600 > 65 66 Te 0.71212819664022 0.08846307609525 0.95087112221946 127.600 > 65 67 Te 0.21212819664022 0.58846307609525 0.95087112221946 127.600 > 65 68 Te 0.71212819664022 0.58846307609525 0.95087112221946 127.600 > 65 69 Te 0.08846307609525 0.28787180335978 0.04912887778054 127.600 > 69 70 Te 0.58846307609525 0.28787180335978 0.04912887778054 127.600 > 69 71 Te 0.08846307609525 0.78787180335978 0.04912887778054 127.600 > 69 72 Te 0.58846307609525 0.78787180335978 0.04912887778054 127.600 > 69 73 Te 0.16153692390475 0.46212819664022 0.54912887778054 127.600 > 73 74 Te 0.66153692390475 0.46212819664022 0.54912887778054 127.600 > 73 75 Te 0.16153692390475 0.96212819664022 0.54912887778054 127.600 > 73 76 Te 0.66153692390475 0.96212819664022 0.54912887778054 127.600 > 73 77 Te 0.21212819664022 0.16153692390475 0.29912887778054 127.600 > 77 78 Te 0.71212819664022 0.16153692390475 0.29912887778054 127.600 > 77 79 Te 0.21212819664022 0.66153692390475 0.29912887778054 127.600 > 77 80 Te 0.71212819664022 0.66153692390475 0.29912887778054 127.600 > 77 81 Te 0.28787180335978 0.41153692390475 0.95087112221946 127.600 > 49 82 Te 0.78787180335978 0.41153692390475 0.95087112221946 127.600 > 49 83 Te 0.28787180335978 0.91153692390475 0.95087112221946 127.600 > 49 84 Te 0.78787180335978 0.91153692390475 0.95087112221946 127.600 > 49 85 Te 0.28787180335978 0.33846307609525 0.29912887778054 127.600 > 53 86 Te 0.78787180335978 0.33846307609525 0.29912887778054 127.600 > 53 87 Te 0.28787180335978 0.83846307609525 0.29912887778054 127.600 > 53 88 Te 0.78787180335978 0.83846307609525 0.29912887778054 127.600 > 53 89 Te 0.41153692390475 0.03787180335978 0.20087112221945 127.600 > 57 90 Te 0.91153692390475 0.03787180335978 0.20087112221945 127.600 > 57 91 Te 0.41153692390475 0.53787180335978 0.20087112221945 127.600 > 57 92 Te 0.91153692390475 0.53787180335978 0.20087112221945 127.600 > 57 93 Te 0.33846307609525 0.21212819664022 0.70087112221946 127.600 > 61 94 Te 0.83846307609525 0.21212819664022 0.70087112221946 127.600 > 61 95 Te 0.33846307609525 0.71212819664022 0.70087112221946 127.600 > 61 96 Te 0.83846307609525 0.71212819664022 0.70087112221946 127.600 > 61 97 Te 0.46212819664022 0.33846307609525 0.45087112221946 127.600 > 65 98 Te 0.96212819664022 0.33846307609525 0.45087112221946 127.600 > 65 99 Te 0.46212819664022 0.83846307609525 0.45087112221946 127.600 > 65 100 Te 0.96212819664022 0.83846307609525 0.45087112221946 127.600 > 65 101 Te 0.33846307609525 0.03787180335978 0.54912887778054 127.600 > 69 102 Te 0.83846307609525 0.03787180335978 0.54912887778054 127.600 > 69 103 Te 0.33846307609525 0.53787180335978 0.54912887778054 127.600 > 69 104 Te 0.83846307609525 0.53787180335978 0.54912887778054 127.600 > 69 105 Te 0.41153692390475 0.21212819664022 0.04912887778054 127.600 > 73 106 Te 0.91153692390475 0.21212819664022 0.04912887778054 127.600 > 73 107 Te 0.41153692390475 0.71212819664022 0.04912887778054 127.600 > 73 108 Te 0.91153692390475 0.71212819664022 0.04912887778054 127.600 > 73 109 Te 0.46212819664022 0.41153692390475 0.79912887778054 127.600 > 77 110 Te 0.96212819664022 0.41153692390475 0.79912887778054 127.600 > 77 111 Te 0.46212819664022 0.91153692390475 0.79912887778054 127.600 > 77 112 Te 0.96212819664022 0.91153692390475 0.79912887778054 127.600 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.9780356 0.0000000 0.0000000 0.0000000 11.9780356 0.0000000 0.0000000 0.0000000 12.0671022 -------------------------- Born effective charges -------------------------- 1 Ca 2.4536170 -0.0870904 0.0000000 0.0870904 2.4536170 -0.0000000 0.0000000 0.0000000 2.9237832 2 Ca 2.4536170 0.0870904 0.0000000 -0.0870904 2.4536170 -0.0000000 0.0000000 0.0000000 2.9237832 3 La 4.3320915 0.0000000 -0.3077929 0.0000000 4.0757337 -0.0000000 -0.0298961 0.0000000 3.8870891 4 La 4.0757337 0.0000000 0.0000000 0.0000000 4.3320915 -0.3077929 0.0000000 -0.0298961 3.8870891 5 La 4.3320915 0.0000000 0.3077929 0.0000000 4.0757337 -0.0000000 0.0298961 0.0000000 3.8870891 6 La 4.0757337 0.0000000 0.0000000 0.0000000 4.3320915 0.3077929 0.0000000 0.0298961 3.8870891 7 Te -3.0446634 -0.1476936 -0.2239629 -0.1653195 -2.3860578 -0.1993698 -0.4619739 -0.0547141 -2.6744903 8 Te -3.0446634 0.1476936 0.2239629 0.1653195 -2.3860578 -0.1993698 0.4619739 -0.0547141 -2.6744903 9 Te -2.3860578 -0.1653195 -0.1993698 -0.1476936 -3.0446634 -0.2239629 -0.0547141 -0.4619739 -2.6744903 10 Te -2.3860578 -0.1653195 0.1993698 -0.1476936 -3.0446634 0.2239629 0.0547141 0.4619739 -2.6744903 11 Te -3.0446634 -0.1476936 0.2239629 -0.1653195 -2.3860578 0.1993698 0.4619739 0.0547141 -2.6744903 12 Te -2.3860578 0.1653195 -0.1993698 0.1476936 -3.0446634 0.2239629 -0.0547141 0.4619739 -2.6744903 13 Te -2.3860578 0.1653195 0.1993698 0.1476936 -3.0446634 -0.2239629 0.0547141 -0.4619739 -2.6744903 14 Te -3.0446634 0.1476936 -0.2239629 0.1653195 -2.3860578 0.1993698 -0.4619739 0.0547141 -2.6744903 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzx) 0.00000000 (zzx) 0.00000000 (zxz) 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 7 ] 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: 0.55, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.042 ( -0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.246 ( -0.000 0.000 0.000) 0.000 2.252 ( -0.000 0.000 0.000) 0.000 2.252 ( -0.000 0.000 0.000) 0.000 2.351 ( -0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.547 ( -0.000 0.000 0.000) 0.000 2.677 ( -0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( -0.000 0.000 0.000) 0.000 2.946 ( -0.000 0.000 0.000) 0.000 3.123 ( -0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.306 ( -0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.634 ( -0.000 0.000 0.000) 0.000 3.666 ( -0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.732 ( -0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 3.992 ( -0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.166 ( -0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.993 ( -0.000 0.000 0.000) 0.000 4.993 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.000 13.972 12.444) 18.710 0.445 ( 0.000 14.561 14.752) 20.728 0.778 ( 0.000 27.968 22.579) 35.945 1.886 ( 0.000 -5.469 4.003) 6.777 1.966 ( -0.000 -5.916 -3.920) 7.097 2.049 ( -0.000 -4.453 -1.898) 4.840 2.077 ( -0.000 0.577 -0.667) 0.882 2.104 ( 0.000 -0.076 1.182) 1.185 2.154 ( 0.000 -0.813 0.031) 0.814 2.184 ( -0.000 1.786 -3.735) 4.140 2.205 ( 0.000 -2.584 -0.417) 2.618 2.268 ( 0.000 1.014 1.366) 1.701 2.356 ( 0.000 2.133 3.517) 4.113 2.474 ( -0.000 9.898 -1.486) 10.009 2.507 ( 0.000 -0.243 0.705) 0.746 2.549 ( 0.000 -3.231 2.093) 3.850 2.658 ( -0.000 -3.840 -3.154) 4.969 2.707 ( 0.000 0.086 1.613) 1.616 2.742 ( -0.000 1.715 -2.273) 2.847 2.983 ( -0.000 3.193 0.107) 3.194 3.091 ( -0.000 -0.459 -4.390) 4.414 3.137 ( -0.000 3.812 -5.892) 7.017 3.304 ( 0.000 -1.678 0.175) 1.687 3.363 ( 0.000 -4.797 -0.076) 4.798 3.389 ( 0.000 -2.281 1.196) 2.576 3.407 ( -0.000 1.004 -3.157) 3.313 3.564 ( 0.000 -10.336 -0.672) 10.358 3.602 ( -0.000 -4.657 -0.925) 4.748 3.624 ( -0.000 0.912 -3.102) 3.233 3.750 ( 0.000 -1.287 3.755) 3.970 3.769 ( 0.000 -0.473 2.213) 2.263 3.812 ( -0.000 2.660 0.115) 2.663 3.910 ( 0.000 -1.581 3.257) 3.620 3.995 ( 0.000 -0.672 1.773) 1.896 4.013 ( 0.000 -0.048 2.736) 2.737 4.096 ( 0.000 -0.366 2.507) 2.534 4.153 ( -0.000 3.258 -0.471) 3.292 4.464 ( 0.000 -11.400 11.252) 16.018 4.857 ( -0.000 0.405 -1.054) 1.129 4.971 ( -0.000 1.724 -0.399) 1.769 5.009 ( 0.000 0.862 0.935) 1.272 5.315 ( -0.000 12.029 -15.132) 19.331 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 12.866 11.808) 17.463 0.875 ( 0.000 13.763 13.935) 19.585 1.489 ( 0.000 23.446 18.954) 30.149 1.773 ( -0.000 -8.387 -7.626) 11.336 1.834 ( 0.000 -5.001 0.753) 5.057 1.977 ( 0.000 -3.352 3.403) 4.777 2.020 ( -0.000 -5.195 -5.645) 7.672 2.114 ( -0.000 0.532 -1.188) 1.302 2.144 ( 0.000 1.054 0.980) 1.439 2.191 ( -0.000 2.119 0.098) 2.122 2.244 ( 0.000 0.162 6.417) 6.419 2.328 ( 0.000 3.421 2.244) 4.091 2.385 ( 0.000 -0.721 0.363) 0.808 2.439 ( -0.000 -5.556 -1.522) 5.761 2.502 ( -0.000 -2.878 -0.614) 2.943 2.581 ( -0.000 6.512 -3.024) 7.180 2.646 ( -0.000 3.410 0.025) 3.410 2.736 ( 0.000 -0.152 2.553) 2.558 2.756 ( -0.000 3.000 -1.471) 3.341 2.937 ( -0.000 -2.655 -6.560) 7.077 3.055 ( -0.000 0.579 -1.051) 1.201 3.110 ( -0.000 2.383 -3.586) 4.306 3.255 ( -0.000 -5.415 -2.827) 6.108 3.268 ( -0.000 -2.971 -1.206) 3.207 3.311 ( -0.000 -5.668 -5.423) 7.844 3.370 ( 0.000 -8.459 -0.845) 8.501 3.389 ( -0.000 -0.357 -2.402) 2.429 3.548 ( 0.000 -0.379 0.386) 0.541 3.590 ( -0.000 0.893 -3.199) 3.321 3.779 ( 0.000 -1.362 2.669) 2.997 3.783 ( -0.000 0.880 -0.007) 0.880 3.852 ( -0.000 2.277 -0.869) 2.437 3.951 ( 0.000 1.447 1.711) 2.241 4.021 ( 0.000 -1.261 3.019) 3.272 4.053 ( 0.000 -0.827 3.204) 3.309 4.136 ( 0.000 0.564 2.687) 2.745 4.210 ( 0.000 2.978 1.782) 3.471 4.451 ( 0.000 -6.076 4.449) 7.531 4.851 ( -0.000 0.823 -0.973) 1.274 4.991 ( -0.000 1.900 -0.734) 2.036 5.038 ( 0.000 0.914 1.008) 1.361 5.259 ( -0.000 3.319 -7.482) 8.185 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 10.614 10.186) 14.711 1.251 ( 0.000 9.517 9.274) 13.289 1.522 ( -0.000 -6.723 -6.728) 9.511 1.665 ( -0.000 -8.053 -6.866) 10.583 1.857 ( -0.000 -2.241 -2.590) 3.425 1.986 ( 0.000 -0.267 3.019) 3.031 2.069 ( 0.000 7.614 6.923) 10.291 2.130 ( 0.000 4.937 3.723) 6.183 2.178 ( 0.000 0.591 0.816) 1.008 2.250 ( 0.000 2.369 3.952) 4.608 2.279 ( -0.000 -3.158 -1.448) 3.475 2.361 ( 0.000 -2.345 0.917) 2.518 2.394 ( -0.000 4.926 -0.889) 5.006 2.431 ( 0.000 -1.261 6.449) 6.572 2.516 ( 0.000 3.404 0.833) 3.504 2.557 ( -0.000 -0.226 -4.035) 4.042 2.638 ( -0.000 -2.146 -6.867) 7.194 2.705 ( -0.000 -1.942 -1.315) 2.345 2.800 ( 0.000 1.525 4.346) 4.606 2.905 ( -0.000 3.670 0.360) 3.688 2.963 ( -0.000 -4.039 -7.300) 8.343 3.050 ( -0.000 -4.829 -4.819) 6.822 3.126 ( -0.000 -1.150 -0.908) 1.465 3.153 ( -0.000 -2.568 -2.589) 3.647 3.236 ( 0.000 -1.045 0.397) 1.118 3.257 ( 0.000 -3.696 -0.683) 3.758 3.417 ( 0.000 0.739 2.436) 2.546 3.530 ( -0.000 0.766 -3.773) 3.850 3.594 ( 0.000 0.393 1.724) 1.768 3.787 ( 0.000 -0.444 0.224) 0.498 3.795 ( -0.000 0.678 -0.064) 0.681 3.859 ( -0.000 0.753 -0.769) 1.076 3.986 ( 0.000 0.685 0.513) 0.856 4.036 ( 0.000 -1.009 1.563) 1.860 4.078 ( 0.000 -0.634 1.407) 1.543 4.179 ( 0.000 0.652 1.144) 1.317 4.289 ( 0.000 3.078 1.635) 3.485 4.412 ( 0.000 -3.795 0.787) 3.876 4.853 ( -0.000 0.524 -0.289) 0.599 5.003 ( -0.000 0.722 -0.399) 0.825 5.060 ( 0.000 0.426 0.390) 0.578 5.209 ( -0.000 0.556 -2.642) 2.700 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 8.356 8.356 14.251) 18.513 0.745 ( 11.219 11.219 12.629) 20.279 1.285 ( 13.122 13.122 26.348) 32.227 1.853 ( -3.788 -3.788 -5.005) 7.332 1.885 ( -5.074 -5.074 -0.778) 7.218 1.990 ( -2.557 -2.557 -3.246) 4.859 2.084 ( -1.187 -1.187 -0.252) 1.697 2.107 ( 0.179 0.179 -1.451) 1.473 2.141 ( 1.536 1.536 0.109) 2.174 2.145 ( 1.906 1.906 -1.504) 3.086 2.264 ( 0.405 0.405 6.157) 6.184 2.284 ( -0.654 -0.654 1.880) 2.095 2.374 ( 0.121 0.121 -0.701) 0.721 2.498 ( 6.109 6.109 -3.881) 9.472 2.522 ( -2.453 -2.453 0.677) 3.535 2.541 ( -3.256 -3.256 -3.984) 6.089 2.607 ( 1.584 1.584 4.674) 5.183 2.722 ( 2.414 2.414 -2.663) 4.330 2.738 ( -0.279 -0.279 1.587) 1.635 2.968 ( -1.395 -1.395 -4.348) 4.774 3.049 ( -0.105 -0.105 0.802) 0.816 3.085 ( 1.691 1.691 -3.194) 3.990 3.287 ( -2.035 -2.035 0.355) 2.899 3.321 ( -0.885 -0.885 -5.617) 5.755 3.339 ( -3.859 -3.859 -3.033) 6.244 3.397 ( -1.682 -1.682 2.398) 3.378 3.492 ( -3.894 -3.894 -3.613) 6.586 3.501 ( -0.692 -0.692 -5.668) 5.752 3.592 ( -5.970 -5.970 0.492) 8.458 3.728 ( -2.515 -2.515 -2.123) 4.143 3.811 ( 2.326 2.326 2.685) 4.246 3.853 ( 1.577 1.577 1.726) 2.820 3.951 ( 0.165 0.165 1.285) 1.306 3.994 ( -0.341 -0.341 3.774) 3.805 4.079 ( 1.110 1.110 1.448) 2.136 4.156 ( 0.248 0.248 3.795) 3.811 4.162 ( 2.205 2.205 0.137) 3.122 4.504 ( -6.822 -6.822 4.637) 10.705 4.865 ( 2.114 2.114 -1.308) 3.264 4.973 ( 1.822 1.822 -1.186) 2.836 5.036 ( 1.009 1.009 1.098) 1.800 5.204 ( 5.534 5.534 -8.434) 11.505 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 6.573 8.420 12.586) 16.508 1.115 ( 5.442 12.159 11.726) 17.747 1.653 ( 1.990 -4.518 -6.114) 7.858 1.746 ( -0.129 -3.435 -1.802) 3.881 1.878 ( 0.349 -0.460 -2.316) 2.387 1.922 ( 1.848 8.399 11.942) 14.716 2.009 ( -1.624 -3.026 -1.129) 3.615 2.063 ( -2.801 1.261 -3.268) 4.485 2.189 ( 2.996 4.382 0.017) 5.308 2.210 ( 2.673 1.269 3.314) 4.443 2.291 ( -2.206 0.314 -0.519) 2.288 2.343 ( 1.261 0.833 -0.816) 1.718 2.378 ( -0.822 0.871 -1.578) 1.981 2.455 ( 1.043 -0.619 2.667) 2.930 2.501 ( 0.847 -0.354 1.739) 1.966 2.542 ( -0.557 1.775 -0.376) 1.898 2.681 ( 1.632 -2.081 0.449) 2.682 2.719 ( 0.349 0.320 1.554) 1.625 2.787 ( -1.221 1.058 3.924) 4.244 2.855 ( -2.472 -0.781 -3.708) 4.524 3.021 ( 0.828 -3.726 -3.416) 5.122 3.087 ( -1.746 -0.616 -0.788) 2.013 3.169 ( -2.484 -6.100 -4.480) 7.966 3.222 ( 0.326 -3.425 -1.718) 3.845 3.267 ( -0.469 -3.266 -1.128) 3.487 3.356 ( -0.368 -5.868 -1.151) 5.991 3.386 ( -0.919 -3.034 1.517) 3.514 3.470 ( -4.457 2.348 -2.909) 5.817 3.525 ( -7.468 -0.571 0.076) 7.490 3.676 ( -6.460 -1.159 -1.390) 6.709 3.872 ( 3.929 1.380 0.731) 4.228 3.889 ( 3.876 1.358 0.923) 4.209 3.978 ( 2.406 1.750 0.166) 2.980 4.046 ( -0.986 0.041 1.934) 2.171 4.099 ( 1.288 -0.416 0.460) 1.429 4.185 ( 2.606 1.274 0.460) 2.938 4.234 ( -0.101 3.293 1.773) 3.741 4.450 ( -4.049 -5.165 0.415) 6.576 4.878 ( 4.478 1.811 -0.802) 4.896 4.985 ( 1.578 2.813 -1.947) 3.768 5.064 ( 1.129 0.419 1.051) 1.598 5.180 ( 0.715 3.076 -3.728) 4.886 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 2.550 -1.481 0.955) 3.099 1.344 ( 4.389 0.180 2.237) 4.929 1.536 ( 5.322 1.172 0.491) 5.471 1.585 ( 2.656 -1.696 -2.283) 3.892 1.792 ( -2.601 3.067 -3.190) 5.133 1.972 ( -2.583 -0.357 -1.305) 2.916 2.057 ( -2.349 5.720 -3.282) 7.000 2.167 ( -0.833 -0.963 -0.047) 1.274 2.215 ( 0.743 0.399 -2.081) 2.246 2.242 ( 2.873 0.719 -2.173) 3.673 2.288 ( 2.156 0.522 -5.786) 6.196 2.333 ( 0.912 1.583 -2.857) 3.391 2.399 ( 1.198 3.928 2.554) 4.836 2.500 ( -0.072 -5.844 1.688) 6.084 2.548 ( -0.962 -0.181 2.180) 2.390 2.566 ( -0.045 -2.288 2.700) 3.540 2.611 ( 0.880 -0.932 6.334) 6.462 2.721 ( 0.292 -2.783 2.040) 3.464 2.845 ( -0.492 -4.396 -4.682) 6.441 2.895 ( -1.355 2.772 6.858) 7.520 2.911 ( -1.589 1.922 2.956) 3.867 3.007 ( -0.984 -1.242 1.211) 1.994 3.131 ( -0.163 -0.804 1.357) 1.586 3.162 ( 0.476 -3.920 2.185) 4.513 3.228 ( -0.883 -0.997 -0.988) 1.658 3.264 ( 0.778 -2.457 0.937) 2.742 3.379 ( -4.044 0.662 -2.582) 4.843 3.493 ( -3.852 1.580 2.146) 4.684 3.532 ( -7.440 -0.059 -0.249) 7.445 3.663 ( -7.475 -0.165 1.456) 7.617 3.874 ( 5.394 1.650 -2.822) 6.307 3.925 ( 4.827 -0.109 1.641) 5.100 3.987 ( 1.280 0.895 -1.936) 2.487 4.048 ( 1.370 0.019 -1.088) 1.749 4.080 ( -0.263 -1.441 -0.963) 1.753 4.199 ( 2.666 1.175 -1.530) 3.291 4.299 ( 0.181 2.513 -0.165) 2.525 4.367 ( -3.445 -2.590 -2.647) 5.058 4.893 ( 5.221 1.147 -0.373) 5.359 5.001 ( 1.491 2.468 -1.277) 3.154 5.077 ( 1.064 -0.645 0.807) 1.483 5.193 ( -0.446 1.850 0.821) 2.072 ======================= Grid point 11 (8/40) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 4.946 -12.325 -8.903) 15.988 1.142 ( 8.446 -12.710 -10.075) 18.286 1.653 ( 0.724 7.568 4.515) 8.842 1.717 ( -0.787 4.643 1.732) 5.018 1.878 ( 0.874 -2.431 -4.053) 4.806 1.909 ( 2.414 -4.696 -2.321) 5.767 1.973 ( -0.352 -3.508 -1.364) 3.781 2.107 ( -0.370 0.562 -1.852) 1.970 2.161 ( -1.942 2.677 -0.387) 3.330 2.203 ( 1.500 -0.558 -3.466) 3.817 2.259 ( 0.770 -0.929 -6.070) 6.189 2.301 ( -0.547 1.127 -3.776) 3.979 2.346 ( 0.692 6.143 -1.488) 6.358 2.413 ( 0.563 -4.086 -0.356) 4.140 2.514 ( -1.079 -3.081 0.247) 3.274 2.641 ( -1.312 0.019 3.546) 3.781 2.693 ( 0.568 -2.869 1.761) 3.414 2.755 ( 1.527 -2.330 1.861) 3.351 2.791 ( -1.097 -1.707 1.055) 2.287 2.911 ( -0.738 0.524 5.958) 6.027 3.042 ( -1.447 0.858 2.688) 3.171 3.125 ( -0.964 -0.267 5.434) 5.525 3.172 ( -1.365 1.422 2.956) 3.553 3.211 ( 0.208 5.356 6.727) 8.601 3.255 ( -0.130 3.725 2.590) 4.539 3.286 ( 1.341 1.647 2.632) 3.382 3.360 ( -3.298 0.020 1.004) 3.448 3.500 ( -5.450 0.310 -1.437) 5.644 3.570 ( -3.209 -0.170 4.590) 5.603 3.695 ( -6.959 -0.265 2.348) 7.349 3.843 ( 4.041 0.512 -3.560) 5.410 3.893 ( 1.244 -1.846 -3.293) 3.975 3.977 ( 1.893 0.653 -1.638) 2.587 4.006 ( 0.432 -1.460 -3.070) 3.427 4.053 ( 1.759 1.971 -2.527) 3.656 4.168 ( 2.706 -0.478 -3.273) 4.274 4.245 ( -0.991 -2.610 -3.467) 4.451 4.358 ( -1.966 3.562 -2.524) 4.788 4.900 ( 4.813 0.082 0.076) 4.814 5.016 ( 1.446 0.563 -0.114) 1.556 5.067 ( 1.399 -1.482 0.132) 2.042 5.262 ( -0.701 1.797 4.530) 4.923 ======================= Grid point 12 (9/40) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 6.972 -13.920 -8.977) 17.971 0.802 ( 15.195 -14.123 -7.185) 21.954 1.331 ( 10.154 -29.393 -11.009) 32.989 1.755 ( -4.346 6.859 -3.512) 8.847 1.861 ( -2.674 3.743 4.047) 6.127 1.962 ( 0.686 4.708 1.920) 5.131 2.071 ( -0.977 2.472 -1.884) 3.258 2.106 ( 0.464 2.252 2.740) 3.577 2.145 ( 0.944 -0.889 -3.481) 3.715 2.161 ( 0.487 1.965 -0.568) 2.103 2.212 ( 0.230 -1.156 -0.156) 1.189 2.288 ( -2.593 -1.266 -0.181) 2.891 2.357 ( -1.385 1.161 -1.340) 2.250 2.460 ( -0.315 6.711 0.730) 6.758 2.512 ( 0.123 1.169 0.674) 1.355 2.615 ( 1.342 -4.837 -0.415) 5.037 2.668 ( 1.645 -7.428 1.829) 7.825 2.691 ( -0.718 0.184 -2.027) 2.159 2.775 ( 1.140 0.157 -0.234) 1.174 3.014 ( -2.030 -1.154 1.177) 2.615 3.085 ( 0.373 1.310 5.517) 5.683 3.174 ( -2.721 -0.786 4.314) 5.160 3.229 ( -1.279 2.149 0.518) 2.554 3.315 ( -1.751 2.623 -0.499) 3.193 3.327 ( 1.221 4.674 -1.283) 4.998 3.412 ( -1.053 0.600 3.729) 3.921 3.440 ( -1.023 1.326 7.521) 7.705 3.550 ( 0.244 3.422 5.008) 6.070 3.619 ( -3.182 -1.613 3.807) 5.218 3.719 ( -2.690 1.881 -0.878) 3.398 3.777 ( 1.562 -0.976 -4.770) 5.113 3.828 ( -3.242 -0.364 -2.102) 3.880 3.925 ( 0.605 -1.445 -3.210) 3.572 3.937 ( -0.731 -0.341 -4.281) 4.357 4.057 ( 3.716 1.694 -1.361) 4.305 4.105 ( 1.611 -0.529 -3.031) 3.474 4.167 ( -1.758 -1.695 -2.527) 3.514 4.359 ( -1.110 2.581 -3.513) 4.498 4.900 ( 3.691 -0.604 0.473) 3.770 5.007 ( 0.845 -1.740 0.189) 1.944 5.043 ( 2.269 -1.302 -0.364) 2.642 5.373 ( -0.827 1.652 6.513) 6.770 ======================= Grid point 13 (10/40) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 12.939 -12.939 0.000) 18.298 0.520 ( 16.899 -16.899 0.000) 23.899 0.783 ( 25.188 -25.188 0.000) 35.622 1.815 ( -4.683 4.683 -0.000) 6.623 1.950 ( -4.394 4.394 -0.000) 6.214 2.054 ( -2.134 2.134 -0.000) 3.018 2.077 ( -1.451 1.451 -0.000) 2.052 2.106 ( -1.303 1.303 -0.000) 1.843 2.138 ( 1.676 -1.676 0.000) 2.370 2.190 ( -1.329 1.329 -0.000) 1.879 2.216 ( -2.002 2.002 -0.000) 2.832 2.256 ( 1.511 -1.511 0.000) 2.137 2.358 ( 1.659 -1.659 0.000) 2.346 2.509 ( 1.354 -1.354 0.000) 1.916 2.533 ( 4.315 -4.315 0.000) 6.102 2.542 ( 0.445 -0.445 0.000) 0.629 2.623 ( -2.979 2.979 -0.000) 4.212 2.682 ( -0.970 0.970 -0.000) 1.372 2.786 ( 0.190 -0.190 0.000) 0.269 2.992 ( 1.244 -1.244 0.000) 1.760 3.142 ( 1.025 -1.025 0.000) 1.450 3.235 ( -2.631 2.631 -0.000) 3.721 3.281 ( -1.987 1.987 -0.000) 2.810 3.324 ( -0.704 0.704 -0.000) 0.995 3.341 ( -2.741 2.741 -0.000) 3.877 3.436 ( 0.621 -0.621 0.000) 0.879 3.502 ( 1.481 -1.481 0.000) 2.095 3.642 ( 0.336 -0.336 0.000) 0.475 3.662 ( -0.632 0.632 -0.000) 0.893 3.703 ( -0.365 0.365 -0.000) 0.517 3.707 ( -1.657 1.657 -0.000) 2.343 3.822 ( 0.945 -0.945 0.000) 1.336 3.885 ( 0.383 -0.383 0.000) 0.541 3.902 ( -2.718 2.718 -0.000) 3.844 4.046 ( 1.554 -1.554 0.000) 2.198 4.081 ( 0.441 -0.441 0.000) 0.624 4.136 ( -1.288 1.288 -0.000) 1.821 4.342 ( -0.046 0.046 -0.000) 0.065 4.889 ( 1.594 -1.594 0.000) 2.254 4.982 ( 1.297 -1.297 0.000) 1.834 5.018 ( 1.574 -1.574 0.000) 2.226 5.478 ( -2.314 2.314 -0.000) 3.272 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 4.279 4.279 9.109) 10.936 1.358 ( 6.020 6.020 6.589) 10.765 1.601 ( 0.895 0.895 -4.839) 5.002 1.670 ( -0.324 -0.324 -2.414) 2.457 1.766 ( 0.056 0.056 -7.076) 7.077 1.884 ( -0.592 -0.592 -7.710) 7.755 1.989 ( -1.546 -1.546 -1.456) 2.627 2.160 ( 4.095 4.095 1.151) 5.905 2.222 ( -0.847 -0.847 -1.306) 1.772 2.283 ( 1.974 1.974 -6.082) 6.692 2.301 ( 0.703 0.703 -3.643) 3.777 2.304 ( 2.511 2.511 -1.947) 4.049 2.375 ( 4.783 4.783 8.600) 10.941 2.519 ( 0.147 0.147 3.677) 3.683 2.554 ( -0.429 -0.429 4.103) 4.147 2.580 ( -1.750 -1.750 6.209) 6.684 2.683 ( -1.881 -1.881 1.125) 2.888 2.726 ( -3.980 -3.980 -2.135) 6.020 2.841 ( 0.068 0.068 2.725) 2.727 2.854 ( 0.730 0.730 11.275) 11.322 2.946 ( -4.154 -4.154 -6.755) 8.952 2.990 ( -1.990 -1.990 1.167) 3.047 3.146 ( -1.817 -1.817 3.004) 3.953 3.230 ( -2.449 -2.449 -0.927) 3.585 3.232 ( -0.686 -0.686 1.129) 1.489 3.273 ( -2.698 -2.698 -4.615) 5.988 3.370 ( -3.746 -3.746 -2.799) 5.992 3.410 ( -2.288 -2.288 1.215) 3.456 3.437 ( -1.070 -1.070 4.346) 4.601 3.610 ( -3.310 -3.310 1.779) 5.007 3.911 ( 2.437 2.437 -1.994) 3.982 3.942 ( 3.750 3.750 -0.953) 5.388 4.031 ( -0.703 -0.703 -1.956) 2.194 4.033 ( 1.628 1.628 0.963) 2.495 4.101 ( -0.237 -0.237 -1.387) 1.426 4.207 ( 2.561 2.561 -2.095) 4.184 4.271 ( 1.920 1.920 0.844) 2.843 4.366 ( -3.987 -3.987 -3.170) 6.468 4.940 ( 4.211 4.211 -0.362) 5.967 4.983 ( 3.019 3.019 -2.602) 4.999 5.099 ( 0.584 0.584 1.716) 1.905 5.164 ( 0.956 0.956 -0.294) 1.384 ======================= Grid point 17 (12/40) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 5.273 -9.326 -5.839) 12.201 1.419 ( 3.035 -2.651 -1.543) 4.315 1.565 ( 1.864 0.523 -6.986) 7.250 1.655 ( 2.896 4.101 2.653) 5.678 1.803 ( 4.001 7.282 5.696) 10.074 1.892 ( -3.096 5.985 -1.318) 6.866 1.974 ( -2.470 3.684 -0.987) 4.544 2.130 ( -1.822 -2.558 -2.153) 3.808 2.151 ( 2.335 -2.652 -6.477) 7.379 2.219 ( -0.575 3.206 -6.567) 7.330 2.280 ( 4.426 2.679 -1.799) 5.477 2.326 ( 3.092 1.002 -1.577) 3.612 2.402 ( 3.095 -6.380 -2.763) 7.610 2.490 ( -0.823 -5.308 -1.053) 5.473 2.553 ( -0.072 -5.737 0.009) 5.737 2.611 ( -2.436 -2.118 1.133) 3.421 2.686 ( -4.981 -0.950 1.803) 5.382 2.743 ( -3.934 2.789 2.853) 5.603 2.819 ( 1.742 -2.374 4.184) 5.116 2.886 ( -4.548 -0.769 1.882) 4.982 3.035 ( 1.700 -1.184 5.590) 5.962 3.097 ( -0.131 3.732 10.482) 11.127 3.152 ( 0.167 0.662 0.733) 1.002 3.184 ( -1.933 -4.960 3.003) 6.112 3.218 ( -1.725 0.731 2.064) 2.787 3.240 ( -1.900 1.110 0.738) 2.321 3.338 ( -2.478 0.145 2.539) 3.551 3.418 ( -2.537 -0.442 2.910) 3.886 3.514 ( -2.295 0.781 4.509) 5.120 3.613 ( -4.762 -1.456 3.424) 6.043 3.882 ( 3.314 1.264 -5.783) 6.784 3.940 ( 0.885 -0.768 -6.267) 6.375 3.984 ( 1.884 1.622 -1.989) 3.183 4.038 ( -0.691 -1.042 -2.166) 2.501 4.062 ( 1.848 -0.120 -1.198) 2.205 4.212 ( 2.886 1.239 -2.135) 3.798 4.252 ( -2.338 -1.952 -4.934) 5.798 4.299 ( 0.292 2.083 -1.017) 2.336 4.969 ( 5.379 1.396 -0.963) 5.640 5.012 ( 1.984 3.502 -1.023) 4.153 5.121 ( 2.409 -1.475 1.826) 3.364 5.205 ( -1.391 2.818 2.165) 3.816 ======================= Grid point 18 (13/40) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 8.234 -12.112 -6.050) 15.846 1.237 ( 14.976 -11.892 -3.230) 19.394 1.558 ( -6.749 7.468 -4.244) 10.924 1.745 ( -1.245 -0.018 -0.487) 1.337 1.890 ( 7.356 -8.369 -1.233) 11.210 1.954 ( 2.706 -4.213 0.740) 5.062 2.006 ( 0.274 4.777 2.760) 5.524 2.065 ( -1.435 0.998 -0.684) 1.877 2.105 ( -4.039 6.304 0.016) 7.487 2.163 ( 0.065 0.231 -4.525) 4.531 2.196 ( 3.090 -1.943 -3.102) 4.790 2.277 ( 1.665 0.197 -1.636) 2.343 2.366 ( 2.549 1.039 -0.002) 2.753 2.417 ( 0.816 -4.855 -0.380) 4.938 2.484 ( -2.220 -0.009 -0.143) 2.225 2.613 ( -3.607 1.677 -0.325) 3.991 2.710 ( -3.747 1.172 1.087) 4.074 2.774 ( 1.725 -1.533 -0.003) 2.308 2.807 ( 1.608 -5.155 0.334) 5.411 2.932 ( -6.926 3.130 0.556) 7.620 3.057 ( 0.908 1.266 1.428) 2.114 3.129 ( -3.429 -2.275 1.635) 4.428 3.212 ( -2.300 1.238 0.886) 2.758 3.240 ( -2.151 2.197 0.134) 3.078 3.289 ( 1.970 1.573 4.544) 5.196 3.374 ( -1.982 1.323 9.616) 9.907 3.431 ( 0.186 0.088 9.662) 9.664 3.514 ( 1.017 3.150 6.542) 7.332 3.583 ( -2.653 0.043 3.920) 4.734 3.653 ( -3.611 -0.304 2.356) 4.322 3.782 ( 0.146 0.963 -7.803) 7.863 3.812 ( 0.280 -1.019 -8.309) 8.376 3.936 ( -0.429 -0.253 -4.729) 4.755 3.959 ( -0.671 -2.043 -4.209) 4.726 4.081 ( 3.577 1.920 0.170) 4.063 4.154 ( 1.023 -0.671 -3.512) 3.719 4.185 ( 1.565 -2.366 -1.987) 3.463 4.314 ( -0.795 2.015 -1.120) 2.439 4.968 ( 4.025 -0.238 -0.375) 4.049 5.033 ( 1.039 0.507 -0.332) 1.203 5.112 ( 3.300 -2.096 0.812) 3.993 5.299 ( -2.370 3.874 2.928) 5.404 ======================= Grid point 19 (14/40) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 11.882 -11.882 0.000) 16.803 1.009 ( 15.367 -15.367 0.000) 21.732 1.486 ( 20.271 -20.271 0.000) 28.667 1.637 ( -6.964 6.964 -0.000) 9.849 1.847 ( -1.778 1.778 -0.000) 2.514 1.980 ( -1.158 1.158 -0.000) 1.637 2.034 ( -1.227 1.227 -0.000) 1.735 2.120 ( 0.554 -0.554 0.000) 0.784 2.136 ( -2.883 2.883 -0.000) 4.077 2.159 ( -0.513 0.513 -0.000) 0.725 2.225 ( -5.336 5.336 -0.000) 7.547 2.230 ( 3.625 -3.625 0.000) 5.126 2.350 ( 2.175 -2.175 0.000) 3.075 2.416 ( -4.862 4.862 -0.000) 6.876 2.511 ( -1.418 1.418 -0.000) 2.006 2.640 ( -2.155 2.155 -0.000) 3.047 2.683 ( 6.187 -6.187 0.000) 8.749 2.732 ( 4.111 -4.111 0.000) 5.814 2.768 ( -1.773 1.773 -0.000) 2.507 2.976 ( -2.762 2.762 -0.000) 3.906 3.107 ( -3.786 3.786 -0.000) 5.354 3.151 ( -0.883 0.883 -0.000) 1.248 3.241 ( -1.513 1.513 -0.000) 2.139 3.259 ( -2.464 2.464 -0.000) 3.484 3.329 ( 0.759 -0.759 0.000) 1.074 3.467 ( 1.362 -1.362 0.000) 1.926 3.531 ( 0.878 -0.878 0.000) 1.242 3.623 ( -2.093 2.093 -0.000) 2.960 3.637 ( -2.403 2.403 -0.000) 3.399 3.654 ( 0.410 -0.410 0.000) 0.580 3.683 ( -0.952 0.952 -0.000) 1.346 3.782 ( -2.202 2.202 -0.000) 3.114 3.885 ( 0.240 -0.240 0.000) 0.340 3.892 ( -0.043 0.043 -0.000) 0.060 4.101 ( 0.851 -0.851 0.000) 1.204 4.111 ( 2.979 -2.979 0.000) 4.213 4.121 ( 0.339 -0.339 0.000) 0.479 4.327 ( -0.939 0.939 -0.000) 1.328 4.948 ( 2.122 -2.122 0.000) 3.001 5.023 ( 1.114 -1.114 0.000) 1.575 5.083 ( 2.621 -2.621 0.000) 3.707 5.386 ( -3.598 3.598 -0.000) 5.089 ======================= Grid point 24 (15/40) ======================= q-point: (-0.57 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.556 -0.556 -3.800) 3.880 1.302 ( -0.978 -0.978 -4.184) 4.407 1.596 ( 1.390 1.390 -1.729) 2.618 1.611 ( 0.780 0.780 -2.796) 3.005 1.930 ( 2.814 2.814 2.839) 4.888 1.941 ( 2.100 2.100 1.299) 3.241 1.979 ( 3.315 3.315 3.641) 5.935 2.066 ( -1.000 -1.000 -2.783) 3.122 2.108 ( -0.507 -0.507 -2.882) 2.970 2.116 ( -0.306 -0.306 -3.524) 3.550 2.309 ( 1.294 1.294 -1.272) 2.229 2.321 ( 0.967 0.967 -2.316) 2.690 2.445 ( 1.069 1.069 -0.297) 1.540 2.451 ( -0.585 -0.585 -0.765) 1.127 2.542 ( -3.059 -3.059 -0.220) 4.331 2.554 ( -3.052 -3.052 -0.959) 4.421 2.636 ( -1.831 -1.831 -0.632) 2.666 2.656 ( -2.471 -2.471 -0.791) 3.583 2.853 ( -1.025 -1.025 1.571) 2.138 2.874 ( -2.073 -2.073 0.966) 3.087 3.099 ( 0.849 0.849 0.170) 1.212 3.116 ( 0.954 0.954 -1.554) 2.058 3.170 ( -2.298 -2.298 0.967) 3.391 3.182 ( -2.153 -2.153 -0.434) 3.076 3.316 ( 1.106 1.106 11.612) 11.716 3.337 ( 0.524 0.524 10.902) 10.927 3.441 ( 1.398 1.398 8.848) 9.066 3.473 ( -0.991 -0.991 5.975) 6.137 3.580 ( 0.944 0.944 5.355) 5.519 3.614 ( -1.051 -1.051 2.606) 3.000 3.790 ( 0.839 0.839 -10.316) 10.384 3.817 ( -0.912 -0.912 -9.335) 9.423 3.932 ( -0.122 -0.122 -4.897) 4.900 3.969 ( -2.286 -2.286 -4.640) 5.655 4.099 ( 2.572 2.572 0.828) 3.730 4.157 ( -0.928 -0.928 -2.539) 2.858 4.244 ( 1.916 1.916 -0.750) 2.811 4.276 ( -0.010 -0.010 -1.997) 1.997 5.017 ( 1.777 1.777 -0.588) 2.581 5.021 ( 1.676 1.676 -0.758) 2.488 5.195 ( 0.988 0.988 2.130) 2.547 5.209 ( 0.242 0.242 1.160) 1.209 ======================= Grid point 26 (16/40) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 10.402 -10.402 0.000) 14.710 1.396 ( -7.013 7.013 -0.000) 9.917 1.435 ( 10.515 -10.515 0.000) 14.870 1.699 ( -4.384 4.384 -0.000) 6.199 1.961 ( -0.449 0.449 -0.000) 0.635 1.991 ( -1.303 1.303 -0.000) 1.842 2.012 ( 4.821 -4.821 0.000) 6.818 2.059 ( -1.401 1.401 -0.000) 1.982 2.063 ( -1.470 1.470 -0.000) 2.079 2.117 ( -1.743 1.743 -0.000) 2.464 2.260 ( 7.325 -7.325 0.000) 10.359 2.281 ( 1.467 -1.467 0.000) 2.074 2.418 ( 0.169 -0.169 0.000) 0.239 2.425 ( 4.103 -4.103 0.000) 5.802 2.472 ( 2.087 -2.087 0.000) 2.951 2.553 ( -3.337 3.337 -0.000) 4.720 2.648 ( -4.503 4.503 -0.000) 6.368 2.739 ( -7.697 7.697 -0.000) 10.885 2.839 ( 2.491 -2.491 0.000) 3.522 2.857 ( -0.507 0.507 -0.000) 0.717 3.071 ( 1.724 -1.724 0.000) 2.439 3.129 ( -0.104 0.104 -0.000) 0.147 3.178 ( -2.912 2.912 -0.000) 4.119 3.181 ( -2.007 2.007 -0.000) 2.838 3.386 ( 3.006 -3.006 0.000) 4.251 3.482 ( -2.059 2.059 -0.000) 2.912 3.553 ( -0.197 0.197 -0.000) 0.279 3.560 ( 0.647 -0.647 0.000) 0.916 3.607 ( -0.178 0.178 -0.000) 0.252 3.627 ( -1.594 1.594 -0.000) 2.254 3.688 ( 1.062 -1.062 0.000) 1.502 3.728 ( -1.514 1.514 -0.000) 2.142 3.884 ( -0.106 0.106 -0.000) 0.150 3.886 ( -0.216 0.216 -0.000) 0.305 4.126 ( 0.704 -0.704 0.000) 0.996 4.135 ( 0.204 -0.204 0.000) 0.289 4.211 ( 3.138 -3.138 0.000) 4.437 4.286 ( -1.832 1.832 -0.000) 2.591 5.007 ( 1.611 -1.611 0.000) 2.278 5.037 ( -0.265 0.265 -0.000) 0.375 5.170 ( 3.163 -3.163 0.000) 4.473 5.274 ( -3.657 3.657 -0.000) 5.172 ======================= Grid point 59 (17/40) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 9.099 9.099 10.642) 16.698 1.122 ( 12.788 12.788 7.018) 19.399 1.722 ( -5.744 -5.744 2.155) 8.404 1.727 ( 8.348 8.348 6.036) 13.259 1.796 ( 5.775 5.775 5.428) 9.806 1.929 ( -1.120 -1.120 -1.782) 2.384 2.015 ( -2.391 -2.391 -4.837) 5.902 2.058 ( -2.088 -2.088 -1.645) 3.379 2.194 ( -0.439 -0.439 3.223) 3.283 2.227 ( -2.808 -2.808 0.103) 3.973 2.235 ( 3.400 3.400 4.145) 6.348 2.278 ( 0.933 0.933 4.879) 5.054 2.386 ( 1.787 1.787 1.287) 2.836 2.428 ( -3.489 -3.489 0.731) 4.988 2.481 ( -0.506 -0.506 0.278) 0.768 2.620 ( 0.258 0.258 -3.979) 3.995 2.677 ( 1.814 1.814 0.190) 2.572 2.743 ( 1.734 1.734 1.452) 2.850 2.768 ( 0.867 0.867 -2.158) 2.482 2.923 ( -1.813 -1.813 -7.313) 7.750 3.031 ( -0.831 -0.831 -1.328) 1.773 3.088 ( -1.451 -1.451 -1.934) 2.820 3.218 ( -1.568 -1.568 -1.850) 2.887 3.260 ( -2.058 -2.058 -6.677) 7.283 3.260 ( -2.869 -2.869 -3.870) 5.608 3.333 ( -2.751 -2.751 -0.273) 3.901 3.345 ( -3.560 -3.560 0.026) 5.035 3.489 ( -1.556 -1.556 -4.840) 5.317 3.489 ( -0.787 -0.787 -5.452) 5.565 3.618 ( -3.874 -3.874 -2.839) 6.170 3.881 ( 2.215 2.215 3.953) 5.044 3.890 ( 1.083 1.083 5.328) 5.544 3.983 ( 1.074 1.074 2.834) 3.215 4.001 ( 0.552 0.552 2.964) 3.065 4.105 ( 0.283 0.283 0.815) 0.908 4.193 ( 2.440 2.440 3.800) 5.133 4.197 ( 0.284 0.284 2.892) 2.920 4.370 ( -2.801 -2.801 2.033) 4.452 4.947 ( 3.046 3.046 -0.117) 4.310 5.025 ( 1.505 1.505 -0.091) 2.130 5.077 ( 1.599 1.599 -0.106) 2.264 5.265 ( -0.592 -0.592 -5.885) 5.944 ======================= Grid point 60 (18/40) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 5.599 7.217 7.906) 12.080 1.379 ( 6.777 6.811 4.131) 10.459 1.636 ( 5.260 -2.512 -2.202) 6.231 1.684 ( 0.132 -3.039 -1.164) 3.257 1.837 ( 1.730 -4.515 -6.166) 7.836 1.918 ( -3.100 -1.780 0.911) 3.689 2.045 ( -5.957 5.689 -3.183) 8.831 2.107 ( -3.984 -5.885 3.467) 7.908 2.194 ( 4.968 6.136 7.818) 11.111 2.313 ( 3.723 2.559 3.640) 5.802 2.332 ( 3.694 0.249 1.132) 3.872 2.356 ( 1.366 1.507 1.500) 2.527 2.410 ( 0.684 1.832 3.861) 4.328 2.438 ( -0.206 1.309 3.272) 3.530 2.525 ( 0.937 1.143 1.824) 2.348 2.556 ( -0.503 0.259 -4.590) 4.624 2.641 ( -0.126 -3.541 -3.879) 5.253 2.721 ( -1.437 -1.538 -2.707) 3.429 2.775 ( -1.060 2.429 1.982) 3.309 2.856 ( -2.029 1.617 -0.176) 2.601 2.958 ( 0.295 -4.286 -6.596) 7.872 3.015 ( -1.913 -2.674 -6.322) 7.126 3.091 ( -1.754 0.456 -0.360) 1.848 3.180 ( 0.138 -2.914 0.201) 2.924 3.236 ( 0.228 -1.607 -0.705) 1.770 3.269 ( -1.166 -2.174 -2.296) 3.371 3.314 ( -3.901 -1.629 3.021) 5.196 3.421 ( -5.232 0.257 -0.573) 5.270 3.442 ( -3.883 1.192 -3.726) 5.512 3.552 ( -5.913 -1.165 -1.236) 6.152 3.952 ( 2.972 1.646 1.352) 3.657 3.970 ( 3.901 0.839 2.376) 4.644 4.019 ( 1.644 0.009 0.551) 1.734 4.048 ( -0.221 1.679 1.594) 2.326 4.094 ( 1.158 -2.285 0.109) 2.564 4.237 ( 0.114 0.759 1.068) 1.315 4.281 ( 0.573 2.282 2.607) 3.512 4.341 ( -1.795 -2.640 -0.373) 3.214 4.985 ( 5.754 1.333 0.385) 5.919 5.043 ( 1.991 1.074 -0.237) 2.275 5.086 ( 1.193 0.096 -0.200) 1.214 5.193 ( -1.355 -0.371 -2.413) 2.792 ======================= Grid point 64 (19/40) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 17.750 0.000 0.000) 17.750 0.583 ( 18.417 0.000 0.000) 18.417 1.172 ( 36.418 0.000 0.000) 36.418 1.760 ( -7.014 -0.000 -0.000) 7.014 1.920 ( -3.157 -0.000 -0.000) 3.157 2.004 ( -6.087 -0.000 -0.000) 6.087 2.024 ( -5.977 -0.000 -0.000) 5.977 2.100 ( 1.210 0.000 0.000) 1.210 2.105 ( 0.396 0.000 0.000) 0.396 2.172 ( -5.295 -0.000 -0.000) 5.295 2.225 ( 0.454 0.000 0.000) 0.454 2.308 ( 2.278 0.000 0.000) 2.278 2.365 ( -0.178 -0.000 -0.000) 0.178 2.463 ( -4.618 -0.000 -0.000) 4.618 2.483 ( -1.892 -0.000 -0.000) 1.892 2.643 ( 8.660 0.000 0.000) 8.660 2.649 ( 0.099 0.000 0.000) 0.099 2.697 ( 2.805 0.000 0.000) 2.805 2.745 ( -0.880 -0.000 -0.000) 0.880 3.042 ( 3.535 0.000 0.000) 3.535 3.137 ( -0.424 -0.000 -0.000) 0.424 3.232 ( -2.241 -0.000 -0.000) 2.241 3.263 ( -2.856 -0.000 -0.000) 2.856 3.304 ( -0.307 -0.000 -0.000) 0.307 3.314 ( -1.090 -0.000 -0.000) 1.090 3.441 ( 0.040 0.000 0.000) 0.040 3.493 ( -0.429 -0.000 -0.000) 0.429 3.609 ( -2.951 -0.000 -0.000) 2.951 3.681 ( 0.786 0.000 0.000) 0.786 3.697 ( -0.870 -0.000 -0.000) 0.870 3.711 ( -1.156 -0.000 -0.000) 1.156 3.859 ( 3.671 0.000 0.000) 3.671 3.898 ( 2.042 0.000 0.000) 2.042 3.946 ( -2.653 -0.000 -0.000) 2.653 3.983 ( -1.169 -0.000 -0.000) 1.169 4.067 ( -0.899 -0.000 -0.000) 0.899 4.169 ( 0.588 0.000 0.000) 0.588 4.323 ( -1.160 -0.000 -0.000) 1.160 4.868 ( -0.008 -0.000 -0.000) 0.008 5.010 ( 2.954 0.000 0.000) 2.954 5.012 ( 0.319 0.000 0.000) 0.319 5.442 ( -4.518 -0.000 -0.000) 4.518 ======================= Grid point 67 (20/40) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 1.962 1.962 0.718) 2.866 1.429 ( -0.701 -0.701 -2.419) 2.614 1.671 ( 3.167 3.167 -2.135) 4.961 1.734 ( 0.598 0.598 -2.409) 2.553 1.820 ( 5.402 5.402 2.545) 8.052 1.885 ( 0.507 0.507 -2.461) 2.563 1.930 ( -1.359 -1.359 0.709) 2.049 2.053 ( -6.912 -6.912 2.453) 10.077 2.312 ( 1.332 1.332 -6.764) 7.022 2.322 ( 0.448 0.448 -7.082) 7.110 2.334 ( 3.342 3.342 1.207) 4.877 2.387 ( 1.536 1.536 -1.025) 2.403 2.479 ( -0.766 -0.766 -1.017) 1.486 2.488 ( 2.494 2.494 -2.192) 4.153 2.527 ( -1.658 -1.658 1.706) 2.900 2.567 ( -0.954 -0.954 2.933) 3.229 2.622 ( -1.687 -1.687 1.921) 3.063 2.646 ( -1.303 -1.303 4.019) 4.422 2.811 ( -0.618 -0.618 -1.962) 2.148 2.839 ( -2.487 -2.487 -5.021) 6.131 2.912 ( 3.093 3.093 10.773) 11.627 2.980 ( -0.605 -0.605 5.151) 5.221 3.107 ( 0.068 0.068 2.802) 2.804 3.156 ( -2.686 -2.686 0.035) 3.799 3.204 ( 0.483 0.483 -2.617) 2.704 3.233 ( -1.115 -1.115 0.077) 1.578 3.309 ( -0.379 -0.379 -0.241) 0.588 3.339 ( -2.146 -2.146 0.025) 3.034 3.431 ( 0.751 0.751 3.806) 3.951 3.496 ( -3.480 -3.480 2.910) 5.717 3.984 ( 2.085 2.085 -2.231) 3.698 4.014 ( -0.112 -0.112 -2.290) 2.296 4.046 ( 1.215 1.215 -1.160) 2.073 4.047 ( -0.167 -0.167 -0.497) 0.550 4.102 ( 1.837 1.837 -0.802) 2.719 4.204 ( -3.242 -3.242 -0.555) 4.618 4.313 ( 0.634 0.634 -1.994) 2.186 4.317 ( 0.773 0.773 -0.128) 1.100 5.057 ( 1.761 1.761 -1.570) 2.944 5.059 ( 2.830 2.830 -1.503) 4.275 5.109 ( 0.457 0.457 2.719) 2.795 5.158 ( -1.397 -1.397 1.116) 2.269 ======================= Grid point 68 (21/40) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 8.417 -8.417 -6.840) 13.728 1.422 ( 1.562 -1.562 -1.776) 2.834 1.585 ( 1.440 -1.440 -7.508) 7.780 1.716 ( -2.200 2.200 0.109) 3.113 1.904 ( -0.295 0.295 3.215) 3.242 1.985 ( 0.394 -0.394 4.083) 4.120 1.991 ( -5.263 5.263 1.219) 7.542 2.008 ( -1.461 1.461 1.585) 2.605 2.142 ( 4.922 -4.922 -8.430) 10.932 2.242 ( -2.122 2.122 -7.837) 8.392 2.330 ( 5.268 -5.268 -3.724) 8.329 2.335 ( 0.914 -0.914 -3.242) 3.490 2.428 ( 4.461 -4.461 -0.342) 6.317 2.429 ( 1.031 -1.031 -0.209) 1.473 2.512 ( 3.333 -3.333 -3.271) 5.737 2.557 ( -3.336 3.336 0.475) 4.742 2.633 ( -2.964 2.964 0.644) 4.241 2.753 ( -4.384 4.384 1.562) 6.394 2.804 ( 1.039 -1.039 3.071) 3.405 2.836 ( -2.260 2.260 1.896) 3.716 3.044 ( 2.138 -2.138 5.036) 5.874 3.102 ( 2.293 -2.293 1.531) 3.586 3.139 ( -2.430 2.430 9.108) 9.735 3.185 ( -1.353 1.353 4.083) 4.509 3.208 ( -1.720 1.720 -1.395) 2.804 3.234 ( -3.684 3.684 1.250) 5.357 3.323 ( 1.651 -1.651 6.188) 6.614 3.407 ( -3.634 3.634 5.178) 7.295 3.492 ( 1.430 -1.430 5.098) 5.485 3.545 ( -1.721 1.721 4.869) 5.443 3.924 ( 1.051 -1.051 -7.648) 7.791 3.933 ( 0.837 -0.837 -6.072) 6.187 4.003 ( 0.569 -0.569 -3.423) 3.516 4.019 ( 0.095 -0.095 -3.452) 3.454 4.115 ( 1.074 -1.074 0.182) 1.530 4.171 ( -1.934 1.934 -2.197) 3.509 4.271 ( 2.163 -2.163 -2.787) 4.138 4.316 ( -1.131 1.131 -1.332) 2.081 5.028 ( 1.941 -1.941 -1.486) 3.122 5.053 ( 0.201 -0.201 -0.996) 1.036 5.134 ( 2.293 -2.293 2.119) 3.874 5.211 ( -2.535 2.535 3.410) 4.947 ======================= Grid point 70 (22/40) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 15.012 -5.313 0.000) 15.925 0.969 ( 14.708 -14.080 0.000) 20.361 1.614 ( -7.488 4.412 -0.000) 8.691 1.704 ( 23.860 -3.116 0.000) 24.063 1.856 ( -1.121 1.985 -0.000) 2.279 1.945 ( -0.032 -2.106 -0.000) 2.106 1.987 ( -2.649 -2.549 -0.000) 3.676 2.072 ( -6.636 -0.133 -0.000) 6.637 2.111 ( -0.227 -0.653 -0.000) 0.692 2.129 ( -0.110 -0.512 -0.000) 0.523 2.176 ( -7.113 1.927 -0.000) 7.370 2.250 ( -4.524 0.055 -0.000) 4.524 2.339 ( -4.830 -1.564 -0.000) 5.076 2.420 ( 5.696 0.676 0.000) 5.736 2.501 ( -0.654 0.417 -0.000) 0.776 2.661 ( 1.404 3.016 0.000) 3.326 2.731 ( 5.846 -2.614 0.000) 6.404 2.756 ( 0.768 0.858 0.000) 1.152 2.797 ( 7.292 -0.003 0.000) 7.292 3.033 ( -0.039 5.483 0.000) 5.484 3.094 ( -2.294 2.466 -0.000) 3.368 3.197 ( -1.093 2.804 0.000) 3.010 3.241 ( -1.109 -4.430 -0.000) 4.567 3.282 ( 0.994 2.463 0.000) 2.656 3.290 ( -0.863 4.406 0.000) 4.489 3.451 ( 0.484 -2.693 -0.000) 2.736 3.524 ( -0.660 -1.416 -0.000) 1.562 3.569 ( -2.783 -2.656 -0.000) 3.847 3.645 ( -1.905 2.844 -0.000) 3.423 3.669 ( -0.983 1.115 -0.000) 1.487 3.703 ( -0.182 0.647 0.000) 0.672 3.802 ( -3.585 6.529 -0.000) 7.449 3.916 ( 3.789 1.039 0.000) 3.929 3.940 ( 3.351 1.213 0.000) 3.564 4.015 ( -2.405 -4.883 -0.000) 5.443 4.076 ( -0.561 -2.914 -0.000) 2.967 4.170 ( 1.335 0.557 0.000) 1.446 4.306 ( -2.061 -0.388 -0.000) 2.097 4.900 ( -0.765 -4.207 -0.000) 4.276 5.013 ( -1.393 -1.174 -0.000) 1.822 5.072 ( 2.637 -2.188 0.000) 3.426 5.353 ( -5.449 1.359 -0.000) 5.616 ======================= Grid point 71 (23/40) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 15.498 0.000 6.529) 16.817 0.904 ( 15.455 0.000 8.604) 17.689 1.663 ( -1.600 -0.000 2.000) 2.561 1.733 ( 18.990 0.000 6.791) 20.167 1.806 ( -4.438 -0.000 -8.338) 9.446 1.909 ( -0.531 -0.000 0.307) 0.613 2.000 ( -4.861 -0.000 -0.960) 4.955 2.060 ( -3.167 -0.000 1.892) 3.689 2.133 ( -0.342 -0.000 3.717) 3.733 2.164 ( 1.519 0.000 3.538) 3.850 2.188 ( -3.480 -0.000 0.458) 3.510 2.271 ( -9.613 -0.000 1.711) 9.764 2.325 ( -5.457 -0.000 0.327) 5.467 2.417 ( 4.595 0.000 -0.836) 4.670 2.516 ( 2.258 0.000 1.226) 2.569 2.682 ( 4.122 0.000 -1.156) 4.281 2.701 ( 1.647 0.000 -0.396) 1.694 2.762 ( 5.078 0.000 -0.540) 5.107 2.799 ( 5.257 0.000 0.479) 5.279 3.039 ( -0.997 -0.000 -7.337) 7.404 3.094 ( 0.757 0.000 -2.018) 2.155 3.168 ( -2.455 -0.000 -1.346) 2.800 3.228 ( -2.336 -0.000 0.046) 2.337 3.270 ( -0.202 -0.000 -3.273) 3.279 3.298 ( 0.587 0.000 -4.996) 5.030 3.396 ( -2.274 -0.000 -9.165) 9.443 3.435 ( -0.958 -0.000 -4.521) 4.621 3.510 ( -1.619 -0.000 1.407) 2.145 3.652 ( -0.978 -0.000 -2.721) 2.891 3.711 ( -1.488 -0.000 3.217) 3.545 3.778 ( 1.399 0.000 5.248) 5.432 3.898 ( 0.190 0.000 -0.548) 0.580 3.912 ( -3.060 -0.000 0.474) 3.097 3.967 ( 2.480 0.000 3.750) 4.496 3.979 ( -0.097 -0.000 2.275) 2.277 4.090 ( -0.604 -0.000 3.929) 3.975 4.203 ( 1.220 0.000 3.085) 3.318 4.323 ( -2.796 -0.000 2.979) 4.086 4.861 ( -0.583 -0.000 -0.206) 0.619 5.003 ( -1.444 -0.000 0.017) 1.444 5.056 ( 2.553 0.000 -0.019) 2.553 5.334 ( -4.363 -0.000 -3.684) 5.710 ======================= Grid point 77 (24/40) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 11.517 -6.909 0.000) 13.430 1.376 ( 5.009 -7.991 0.000) 9.431 1.418 ( -1.406 1.589 -0.000) 2.122 1.694 ( -7.121 5.928 -0.000) 9.265 1.907 ( -1.796 -3.027 -0.000) 3.519 1.957 ( -5.042 0.279 -0.000) 5.049 1.987 ( -3.735 -1.938 -0.000) 4.208 1.996 ( -5.270 -0.799 -0.000) 5.331 2.084 ( 0.765 -0.342 0.000) 0.838 2.115 ( -1.976 1.171 -0.000) 2.297 2.216 ( 2.284 -6.050 -0.000) 6.466 2.272 ( -0.581 -4.111 -0.000) 4.152 2.372 ( 5.957 -5.693 0.000) 8.240 2.473 ( 3.340 2.347 0.000) 4.082 2.556 ( 9.437 -0.192 0.000) 9.439 2.609 ( 2.565 4.920 0.000) 5.548 2.684 ( -0.737 6.533 0.000) 6.574 2.800 ( -1.525 8.189 0.000) 8.330 2.889 ( 5.029 0.714 0.000) 5.079 2.917 ( 1.999 4.897 0.000) 5.289 3.058 ( 1.377 -1.029 0.000) 1.719 3.141 ( -2.531 2.720 -0.000) 3.716 3.206 ( 1.559 3.171 0.000) 3.533 3.237 ( -0.139 3.741 0.000) 3.744 3.342 ( 2.294 -5.931 -0.000) 6.359 3.467 ( -4.400 2.186 -0.000) 4.913 3.521 ( 0.990 -3.741 -0.000) 3.869 3.584 ( -1.036 0.442 -0.000) 1.127 3.594 ( 0.112 0.267 0.000) 0.290 3.618 ( -3.467 2.171 -0.000) 4.091 3.677 ( -0.066 -0.401 -0.000) 0.406 3.705 ( -2.830 0.062 -0.000) 2.830 3.951 ( 4.653 2.916 0.000) 5.491 3.961 ( 4.226 3.690 0.000) 5.610 4.060 ( -1.728 -5.008 -0.000) 5.298 4.098 ( -3.277 -2.415 -0.000) 4.071 4.207 ( 1.698 -2.385 0.000) 2.928 4.268 ( -2.834 0.555 -0.000) 2.888 4.954 ( -1.416 -4.810 -0.000) 5.014 4.997 ( -3.738 -1.667 -0.000) 4.093 5.153 ( 2.108 -3.769 0.000) 4.319 5.249 ( -4.947 1.808 -0.000) 5.267 ======================= Grid point 78 (25/40) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 12.480 -3.189 6.015) 14.217 1.220 ( 13.065 -10.245 4.727) 17.262 1.534 ( -6.684 3.930 3.406) 8.469 1.708 ( -5.242 0.098 -6.621) 8.445 1.856 ( -4.932 -1.207 -5.174) 7.249 1.896 ( -4.961 0.281 1.196) 5.111 1.985 ( -4.484 0.723 1.306) 4.726 2.060 ( -3.688 1.543 3.797) 5.514 2.098 ( 0.582 -0.279 2.141) 2.236 2.152 ( -2.311 -1.156 4.457) 5.152 2.174 ( -3.173 -2.667 2.064) 4.630 2.232 ( 1.038 -2.944 2.857) 4.232 2.306 ( 9.483 -4.057 2.959) 10.731 2.500 ( 5.305 1.102 -0.587) 5.450 2.562 ( 7.340 0.502 1.124) 7.442 2.683 ( 2.814 4.670 -1.461) 5.645 2.779 ( 1.123 4.260 -0.006) 4.406 2.808 ( 5.445 -0.931 -2.327) 5.994 2.877 ( 4.547 0.343 -3.658) 5.846 2.994 ( -1.085 3.952 -4.010) 5.734 3.065 ( 0.966 1.248 -0.825) 1.781 3.164 ( -2.758 0.864 -0.962) 3.046 3.202 ( 0.455 -1.396 -3.611) 3.898 3.261 ( 0.409 -0.153 -2.030) 2.077 3.292 ( 1.885 4.592 -4.127) 6.456 3.359 ( -2.482 0.886 -9.557) 9.913 3.426 ( -0.075 -0.500 -6.084) 6.105 3.485 ( -0.589 0.522 -2.164) 2.303 3.601 ( -2.368 2.317 -1.877) 3.807 3.707 ( -0.771 1.070 2.413) 2.749 3.753 ( -4.220 2.551 3.998) 6.348 3.803 ( -0.545 -1.399 8.778) 8.906 3.947 ( -1.238 -2.822 -0.296) 3.095 4.005 ( 2.618 -0.377 1.416) 3.000 4.022 ( 2.662 -0.181 1.300) 2.969 4.097 ( -1.604 -3.277 4.328) 5.661 4.218 ( 1.814 0.991 3.930) 4.440 4.281 ( -2.816 0.046 1.401) 3.146 4.883 ( -1.679 -4.453 0.211) 4.764 4.973 ( -3.987 -1.508 0.374) 4.279 5.103 ( 1.726 -1.914 -0.640) 2.656 5.254 ( -5.011 0.728 -1.827) 5.383 ======================= Grid point 79 (26/40) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 12.352 0.000 6.111) 13.781 1.262 ( 10.661 0.000 9.515) 14.289 1.530 ( -6.097 -0.000 -6.792) 9.127 1.626 ( -7.510 -0.000 -3.873) 8.450 1.784 ( -6.202 -0.000 -0.754) 6.248 1.950 ( -1.788 -0.000 3.350) 3.798 2.033 ( -2.756 -0.000 2.987) 4.064 2.135 ( -1.222 -0.000 4.432) 4.597 2.145 ( -1.644 -0.000 4.285) 4.590 2.170 ( -2.990 -0.000 3.592) 4.674 2.217 ( -0.283 -0.000 1.511) 1.537 2.250 ( -3.051 -0.000 5.218) 6.045 2.367 ( 9.507 0.000 5.988) 11.236 2.502 ( 7.019 0.000 0.190) 7.022 2.586 ( 4.199 0.000 0.489) 4.228 2.651 ( 0.929 0.000 -7.279) 7.338 2.734 ( 1.577 0.000 -6.516) 6.704 2.774 ( 3.306 0.000 -6.667) 7.442 2.829 ( 1.780 0.000 -0.596) 1.877 2.936 ( 1.060 0.000 -2.897) 3.085 3.033 ( -0.262 -0.000 -4.737) 4.744 3.089 ( -2.945 -0.000 -10.144) 10.562 3.143 ( -0.386 -0.000 -2.124) 2.159 3.228 ( 0.522 0.000 -0.794) 0.950 3.261 ( 3.572 0.000 -7.403) 8.220 3.263 ( 1.823 0.000 -0.500) 1.890 3.380 ( -0.850 -0.000 0.551) 1.013 3.548 ( -1.444 -0.000 1.320) 1.956 3.600 ( 0.279 0.000 -1.174) 1.206 3.734 ( -1.612 -0.000 3.222) 3.602 3.794 ( -3.667 -0.000 -1.643) 4.018 3.888 ( -0.814 -0.000 1.126) 1.389 3.924 ( -0.476 -0.000 4.420) 4.445 4.009 ( 0.424 0.000 1.212) 1.284 4.058 ( 2.356 0.000 2.420) 3.378 4.137 ( -1.524 -0.000 3.860) 4.150 4.279 ( -0.360 -0.000 2.216) 2.245 4.336 ( 0.120 -0.000 4.797) 4.799 4.846 ( -1.320 -0.000 0.128) 1.326 4.971 ( -3.538 -0.000 0.990) 3.674 5.079 ( 1.152 0.000 -0.739) 1.368 5.224 ( -3.693 -0.000 -2.478) 4.447 ======================= Grid point 84 (27/40) ======================= q-point: ( 0.57 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 1.437 1.437 3.764) 4.278 1.346 ( 1.659 1.659 4.740) 5.289 1.558 ( -0.788 -0.788 0.776) 1.358 1.566 ( -1.427 -1.427 2.523) 3.231 1.805 ( -4.577 -4.577 -4.318) 7.781 1.817 ( -4.582 -4.582 -8.047) 10.331 1.923 ( -1.396 -1.396 2.353) 3.071 2.053 ( -0.996 -0.996 7.123) 7.261 2.100 ( -1.350 -1.350 3.055) 3.602 2.109 ( -1.087 -1.087 2.749) 3.150 2.193 ( -6.114 -6.114 1.793) 8.831 2.232 ( -4.436 -4.436 3.506) 7.187 2.500 ( 4.878 4.878 -1.295) 7.020 2.538 ( 4.862 4.862 1.424) 7.022 2.670 ( 4.681 4.681 -1.253) 6.738 2.677 ( 4.575 4.575 -0.431) 6.485 2.749 ( 3.338 3.338 -1.858) 5.073 2.759 ( 5.464 5.464 -0.335) 7.734 2.931 ( 3.537 3.537 -2.603) 5.639 2.940 ( 1.452 1.452 -4.299) 4.765 3.100 ( 0.653 0.653 -0.170) 0.939 3.103 ( 0.478 0.478 1.038) 1.239 3.217 ( 0.863 0.863 -3.215) 3.439 3.252 ( 2.429 2.429 0.321) 3.450 3.297 ( -1.517 -1.517 -8.891) 9.147 3.318 ( 0.628 0.628 -7.303) 7.357 3.420 ( 0.749 0.749 -8.449) 8.515 3.493 ( -0.102 -0.102 -4.195) 4.198 3.549 ( -1.131 -1.131 -3.104) 3.493 3.636 ( 0.388 0.388 2.390) 2.453 3.754 ( -1.591 -1.591 8.311) 8.610 3.807 ( -1.857 -1.857 9.531) 9.886 3.960 ( -0.729 -0.729 -1.494) 1.816 4.030 ( 0.017 0.017 1.213) 1.213 4.047 ( 1.362 1.362 1.444) 2.408 4.119 ( -2.571 -2.571 4.466) 5.758 4.227 ( 1.643 1.643 2.640) 3.517 4.249 ( -1.521 -1.521 1.782) 2.793 4.929 ( -3.858 -3.858 0.294) 5.464 4.931 ( -3.581 -3.581 0.663) 5.108 5.159 ( -1.328 -1.328 -1.759) 2.573 5.180 ( -1.540 -1.540 -0.368) 2.209 ======================= Grid point 86 (28/40) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 3.749 -2.352 -0.652) 4.473 1.398 ( -0.990 -1.939 -5.150) 5.592 1.512 ( 0.717 -3.734 2.957) 4.817 1.573 ( 1.773 -2.975 2.405) 4.216 1.699 ( -3.046 1.122 0.580) 3.297 1.837 ( -8.071 4.914 5.600) 10.984 1.958 ( -2.379 0.455 3.123) 3.952 2.081 ( -6.267 -5.005 1.600) 8.178 2.140 ( -1.044 -1.375 6.742) 6.959 2.161 ( -1.773 -1.097 5.199) 5.601 2.197 ( -1.538 -1.038 6.013) 6.292 2.240 ( -3.121 -2.038 4.551) 5.883 2.484 ( 4.521 -0.065 -6.419) 7.852 2.596 ( 3.855 2.364 -3.462) 5.695 2.651 ( 3.825 -0.087 -6.658) 7.679 2.677 ( 4.527 1.403 -3.624) 5.966 2.743 ( 1.621 0.346 -6.987) 7.181 2.795 ( 1.635 4.969 -1.229) 5.374 2.877 ( 6.485 -0.258 -0.961) 6.561 2.948 ( 0.897 0.992 -4.068) 4.282 3.035 ( 0.336 0.317 -9.227) 9.239 3.074 ( 1.381 1.672 -5.264) 5.693 3.163 ( 2.072 -0.299 -0.653) 2.193 3.221 ( -0.231 0.270 -0.405) 0.539 3.291 ( 3.194 3.158 1.019) 4.606 3.301 ( 3.077 2.122 -3.384) 5.042 3.382 ( 2.966 -0.045 -0.518) 3.011 3.484 ( 0.032 5.016 0.205) 5.020 3.533 ( -2.235 4.172 -1.524) 4.972 3.671 ( -2.224 2.588 -0.523) 3.452 3.796 ( -1.243 -5.802 4.669) 7.550 3.869 ( -4.661 -1.628 4.110) 6.424 3.966 ( 1.503 -2.773 2.681) 4.140 4.021 ( -1.533 -1.478 0.748) 2.257 4.087 ( 2.042 0.490 1.083) 2.363 4.118 ( -3.344 -1.955 3.481) 5.208 4.251 ( -2.285 -0.776 0.811) 2.546 4.356 ( 4.464 3.397 6.051) 8.251 4.859 ( -2.080 -4.522 0.486) 5.001 4.915 ( -5.176 -1.525 1.515) 5.605 5.103 ( 0.275 -1.775 -1.332) 2.236 5.164 ( -3.721 -0.049 -1.133) 3.890 ======================= Grid point 87 (29/40) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -6.600 -0.000 -12.871) 14.465 1.261 ( -8.893 -0.000 -11.169) 14.277 1.534 ( 7.653 0.000 6.002) 9.726 1.665 ( 7.437 0.000 8.976) 11.656 1.790 ( 0.041 -0.000 6.403) 6.403 1.969 ( -3.918 -0.000 5.399) 6.671 2.015 ( -2.750 -0.000 1.542) 3.153 2.070 ( -7.818 -0.000 3.347) 8.504 2.205 ( -0.844 -0.000 -0.906) 1.238 2.237 ( -3.340 -0.000 2.196) 3.998 2.251 ( -0.342 -0.000 6.325) 6.334 2.274 ( -4.066 -0.000 -10.666) 11.415 2.318 ( -1.952 -0.000 4.642) 5.036 2.526 ( -2.614 -0.000 -5.831) 6.390 2.563 ( 2.501 0.000 -5.678) 6.204 2.622 ( 1.463 0.000 -7.616) 7.756 2.660 ( 6.335 0.000 -1.092) 6.428 2.793 ( 5.281 0.000 -5.768) 7.821 2.853 ( -4.901 -0.000 -2.456) 5.482 2.894 ( 1.649 0.000 -4.131) 4.448 2.940 ( 6.757 0.000 1.961) 7.036 3.090 ( 6.239 0.000 2.328) 6.660 3.173 ( 2.637 0.000 1.049) 2.838 3.181 ( 0.945 0.000 -2.528) 2.699 3.280 ( 3.100 0.000 -1.198) 3.323 3.340 ( 7.177 0.000 1.190) 7.275 3.398 ( 0.161 0.000 1.944) 1.950 3.498 ( -1.460 -0.000 -1.780) 2.302 3.608 ( -0.412 -0.000 -0.425) 0.592 3.740 ( -2.434 -0.000 2.060) 3.189 3.766 ( -0.762 -0.000 3.610) 3.689 3.879 ( 0.280 0.000 -1.586) 1.610 3.938 ( -3.411 -0.000 1.540) 3.743 4.053 ( 1.051 0.000 2.393) 2.614 4.094 ( 0.165 0.000 -0.472) 0.500 4.151 ( -2.755 -0.000 2.246) 3.555 4.250 ( -2.732 -0.000 -0.383) 2.759 4.462 ( 5.592 0.000 3.668) 6.687 4.826 ( -1.763 -0.000 0.499) 1.833 4.935 ( -4.641 -0.000 2.662) 5.351 5.071 ( -0.111 -0.000 -1.176) 1.182 5.151 ( -3.761 -0.000 -0.092) 3.763 ======================= Grid point 93 (30/40) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -4.833 -4.833 -14.307) 15.856 1.157 ( -5.844 -5.844 -13.718) 16.015 1.633 ( 2.996 2.996 5.280) 6.770 1.735 ( 3.096 3.096 5.952) 7.389 1.791 ( 1.353 1.353 9.274) 9.469 1.905 ( -0.368 -0.368 10.657) 10.670 1.994 ( -1.079 -1.079 5.346) 5.560 1.995 ( -4.674 -4.674 -1.523) 6.783 2.178 ( -4.378 -4.378 -13.790) 15.116 2.210 ( -2.937 -2.937 6.572) 7.775 2.245 ( -0.638 -0.638 0.627) 1.099 2.270 ( 0.524 0.524 2.584) 2.688 2.305 ( -0.738 -0.738 5.729) 5.823 2.495 ( -1.386 -1.386 -8.514) 8.737 2.597 ( 1.941 1.941 -7.065) 7.580 2.614 ( 0.652 0.652 -7.453) 7.510 2.743 ( 1.468 1.468 -3.128) 3.754 2.783 ( -2.106 -2.106 -3.133) 4.323 2.851 ( 0.547 0.547 -10.510) 10.538 2.890 ( 6.016 6.016 -0.123) 8.509 3.050 ( 1.857 1.857 1.207) 2.891 3.097 ( 3.123 3.123 -0.862) 4.500 3.193 ( 1.624 1.624 2.740) 3.575 3.211 ( -1.085 -1.085 0.761) 1.713 3.323 ( 2.766 2.766 -1.122) 4.070 3.354 ( 1.639 1.639 3.569) 4.255 3.463 ( 2.029 2.029 -1.388) 3.188 3.474 ( 1.860 1.860 -2.147) 3.396 3.552 ( 6.168 6.168 3.475) 9.389 3.667 ( 0.744 0.744 1.940) 2.206 3.837 ( -3.265 -3.265 2.524) 5.262 3.851 ( -1.443 -1.443 3.009) 3.636 3.940 ( -4.052 -4.052 -1.559) 5.939 4.047 ( 0.259 0.259 2.105) 2.136 4.103 ( 0.003 0.003 -1.013) 1.013 4.117 ( -3.131 -3.131 3.448) 5.612 4.232 ( -0.420 -0.420 -0.781) 0.981 4.508 ( 5.221 5.221 3.995) 8.395 4.832 ( -2.632 -2.632 0.663) 3.781 4.881 ( -3.680 -3.680 3.411) 6.223 5.077 ( -0.720 -0.720 -1.518) 1.828 5.109 ( -2.331 -2.331 -0.207) 3.302 ======================= Grid point 94 (31/40) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -5.889 -0.000 -16.173) 17.212 0.896 ( -10.244 -0.000 -15.515) 18.592 1.597 ( -6.283 -0.000 -21.363) 22.268 1.810 ( 7.014 0.000 1.987) 7.290 1.876 ( 3.441 0.000 3.830) 5.149 1.932 ( -0.211 -0.000 6.993) 6.996 2.027 ( -5.408 -0.000 3.369) 6.371 2.060 ( 2.250 0.000 5.660) 6.091 2.105 ( -2.437 -0.000 6.010) 6.485 2.196 ( 0.740 0.000 -6.716) 6.756 2.293 ( -1.120 -0.000 1.867) 2.177 2.308 ( -0.465 -0.000 2.223) 2.271 2.374 ( -1.173 -0.000 2.813) 3.048 2.407 ( -3.475 -0.000 -2.415) 4.232 2.515 ( 1.626 0.000 -0.758) 1.794 2.535 ( -0.678 -0.000 -2.001) 2.113 2.685 ( 1.093 0.000 -4.846) 4.967 2.727 ( 0.721 0.000 -5.890) 5.934 2.749 ( -2.739 -0.000 -0.940) 2.896 2.959 ( 5.991 0.000 0.379) 6.003 3.026 ( 0.798 0.000 1.148) 1.398 3.096 ( -2.269 -0.000 -3.500) 4.171 3.239 ( 2.145 0.000 4.990) 5.431 3.286 ( 1.410 0.000 2.750) 3.091 3.349 ( 6.537 0.000 3.653) 7.489 3.422 ( 2.909 0.000 0.005) 2.909 3.431 ( 2.270 0.000 0.480) 2.320 3.493 ( -1.543 -0.000 1.226) 1.971 3.645 ( 7.445 0.000 1.010) 7.513 3.747 ( -1.300 -0.000 2.153) 2.515 3.815 ( 0.008 -0.000 1.782) 1.782 3.828 ( -2.007 -0.000 -3.409) 3.956 3.931 ( -0.319 -0.000 3.376) 3.391 4.058 ( -0.663 -0.000 -2.549) 2.634 4.078 ( -0.450 -0.000 -0.142) 0.472 4.123 ( -4.022 -0.000 0.997) 4.144 4.206 ( -0.473 -0.000 -2.498) 2.542 4.603 ( 9.196 0.000 0.992) 9.250 4.816 ( -1.063 -0.000 1.255) 1.645 4.909 ( -5.928 -0.000 4.028) 7.167 5.046 ( -0.450 -0.000 -1.400) 1.470 5.092 ( -5.742 -0.000 1.122) 5.851 ======================= Grid point 101 (32/40) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.000 -0.000 -18.036) 18.036 0.546 ( -0.000 -0.000 -18.036) 18.036 1.071 ( -0.000 -0.000 -34.180) 34.180 1.988 ( 0.000 0.000 4.681) 4.681 1.988 ( 0.000 0.000 4.681) 4.681 1.996 ( 0.000 0.000 6.386) 6.386 2.026 ( -0.000 -0.000 -2.300) 2.300 2.089 ( 0.000 0.000 1.837) 1.837 2.138 ( -0.000 -0.000 -0.840) 0.840 2.138 ( -0.000 -0.000 -0.840) 0.840 2.312 ( 0.000 0.000 2.353) 2.353 2.313 ( -0.000 -0.000 -3.824) 3.824 2.313 ( -0.000 -0.000 -3.824) 3.824 2.356 ( 0.000 0.000 1.862) 1.862 2.576 ( -0.000 -0.000 -7.677) 7.677 2.606 ( 0.000 0.000 7.646) 7.646 2.606 ( 0.000 0.000 7.646) 7.646 2.649 ( -0.000 -0.000 -4.434) 4.434 2.734 ( -0.000 -0.000 -0.475) 0.475 2.994 ( -0.000 -0.000 -3.835) 3.835 3.048 ( 0.000 0.000 2.454) 2.454 3.048 ( 0.000 0.000 2.454) 2.454 3.313 ( 0.000 0.000 0.320) 0.320 3.325 ( 0.000 0.000 5.432) 5.432 3.434 ( -0.000 -0.000 -2.054) 2.054 3.434 ( -0.000 -0.000 -2.054) 2.054 3.514 ( 0.000 0.000 5.537) 5.537 3.524 ( 0.000 0.000 7.930) 7.930 3.734 ( -0.000 -0.000 -3.518) 3.518 3.767 ( 0.000 0.000 1.805) 1.805 3.767 ( 0.000 0.000 1.805) 1.805 3.813 ( -0.000 -0.000 -0.949) 0.949 4.018 ( -0.000 -0.000 -2.288) 2.288 4.032 ( 0.000 0.000 4.034) 4.034 4.051 ( -0.000 -0.000 -2.377) 2.377 4.051 ( -0.000 -0.000 -2.377) 2.377 4.155 ( -0.000 -0.000 -3.807) 3.807 4.807 ( 0.000 0.000 4.224) 4.224 4.832 ( 0.000 0.000 1.654) 1.654 4.832 ( 0.000 0.000 1.654) 1.654 5.020 ( -0.000 -0.000 -1.446) 1.446 5.020 ( -0.000 -0.000 -1.446) 1.446 ======================= Grid point 121 (33/40) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 13.338 0.000 0.000) 13.338 1.099 ( 15.552 0.000 0.000) 15.552 1.539 ( -6.892 -0.000 -0.000) 6.892 1.813 ( -5.822 -0.000 -0.000) 5.822 1.835 ( -1.977 -0.000 -0.000) 1.977 1.914 ( 0.197 0.000 0.000) 0.197 1.957 ( -7.623 -0.000 -0.000) 7.623 2.063 ( -5.403 -0.000 -0.000) 5.403 2.089 ( -4.190 -0.000 -0.000) 4.190 2.098 ( -4.741 -0.000 -0.000) 4.741 2.125 ( -2.199 -0.000 -0.000) 2.199 2.213 ( 20.309 0.000 0.000) 20.309 2.217 ( -7.590 -0.000 -0.000) 7.590 2.522 ( 3.522 0.000 0.000) 3.522 2.546 ( 9.380 0.000 0.000) 9.380 2.758 ( 4.801 0.000 0.000) 4.801 2.795 ( 7.448 0.000 0.000) 7.448 2.807 ( 3.401 0.000 0.000) 3.401 2.910 ( 6.481 0.000 0.000) 6.481 3.072 ( -2.134 -0.000 -0.000) 2.134 3.116 ( 0.125 0.000 0.000) 0.125 3.135 ( -1.953 -0.000 -0.000) 1.953 3.216 ( 0.335 0.000 0.000) 0.335 3.306 ( -0.432 -0.000 -0.000) 0.432 3.392 ( 3.504 0.000 0.000) 3.504 3.430 ( -0.233 -0.000 -0.000) 0.233 3.474 ( -0.553 -0.000 -0.000) 0.553 3.491 ( -4.263 -0.000 -0.000) 4.263 3.634 ( -2.866 -0.000 -0.000) 2.866 3.657 ( -2.932 -0.000 -0.000) 2.932 3.674 ( -1.824 -0.000 -0.000) 1.824 3.850 ( -6.648 -0.000 -0.000) 6.648 3.872 ( -1.295 -0.000 -0.000) 1.295 3.991 ( 3.442 0.000 0.000) 3.442 4.029 ( -1.551 -0.000 -0.000) 1.551 4.030 ( 5.605 0.000 0.000) 5.605 4.186 ( 1.203 0.000 0.000) 1.203 4.267 ( -2.555 -0.000 -0.000) 2.555 4.845 ( -1.596 -0.000 -0.000) 1.596 4.959 ( -4.083 -0.000 -0.000) 4.083 5.092 ( 1.687 0.000 0.000) 1.687 5.274 ( -5.911 -0.000 -0.000) 5.911 ======================= Grid point 128 (34/40) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 9.212 -3.254 0.000) 9.769 1.368 ( 5.923 -3.659 0.000) 6.962 1.428 ( 1.215 0.093 0.000) 1.218 1.673 ( -7.379 6.650 -0.000) 9.934 1.814 ( -3.774 -3.320 -0.000) 5.027 1.853 ( -6.624 -0.826 -0.000) 6.675 1.911 ( -3.238 -1.319 -0.000) 3.496 1.922 ( -3.547 0.354 -0.000) 3.564 2.045 ( -2.388 -2.697 -0.000) 3.602 2.078 ( -2.556 -1.422 -0.000) 2.925 2.090 ( -5.820 -4.407 -0.000) 7.301 2.129 ( -7.484 -3.317 -0.000) 8.186 2.524 ( 14.904 -0.142 0.000) 14.905 2.621 ( 9.422 4.058 0.000) 10.259 2.700 ( 9.686 -0.618 0.000) 9.705 2.764 ( 6.949 4.961 0.000) 8.539 2.799 ( 1.533 6.241 0.000) 6.427 2.910 ( 2.663 4.709 0.000) 5.410 2.980 ( 4.708 0.491 0.000) 4.734 3.013 ( 0.930 2.956 0.000) 3.099 3.090 ( 2.327 1.077 0.000) 2.564 3.139 ( -1.753 1.109 -0.000) 2.075 3.249 ( 1.757 -1.225 0.000) 2.142 3.279 ( 0.915 2.725 0.000) 2.875 3.342 ( 1.057 2.516 0.000) 2.729 3.414 ( -5.310 0.805 -0.000) 5.370 3.480 ( 1.662 -3.715 -0.000) 4.070 3.541 ( -0.652 -4.496 -0.000) 4.543 3.578 ( -4.552 1.025 -0.000) 4.666 3.603 ( -2.273 1.341 -0.000) 2.639 3.650 ( -2.617 -1.953 -0.000) 3.266 3.689 ( -2.699 3.723 -0.000) 4.598 3.923 ( -2.314 -6.016 -0.000) 6.446 3.979 ( -5.555 -2.310 -0.000) 6.016 4.071 ( 4.485 0.042 0.000) 4.485 4.096 ( 4.866 2.751 0.000) 5.590 4.207 ( 1.559 0.620 0.000) 1.678 4.227 ( -2.344 0.015 -0.000) 2.344 4.851 ( -2.036 -4.132 -0.000) 4.606 4.898 ( -5.281 -1.481 -0.000) 5.485 5.126 ( 0.522 -2.524 -0.000) 2.577 5.188 ( -4.830 0.320 -0.000) 4.840 ======================= Grid point 129 (35/40) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 8.820 0.000 6.272) 10.822 1.342 ( 12.863 0.000 3.318) 13.284 1.471 ( -5.232 -0.000 1.869) 5.556 1.634 ( -3.884 -0.000 -8.759) 9.582 1.753 ( -6.071 -0.000 -6.636) 8.994 1.822 ( -6.403 -0.000 2.671) 6.937 1.935 ( -5.620 -0.000 2.378) 6.103 1.984 ( -4.897 -0.000 2.915) 5.699 2.044 ( -3.275 -0.000 5.384) 6.302 2.078 ( -2.779 -0.000 3.401) 4.392 2.115 ( -4.254 -0.000 4.818) 6.427 2.139 ( -4.923 -0.000 4.408) 6.608 2.522 ( 13.961 0.000 -0.272) 13.963 2.644 ( 12.307 0.000 -0.805) 12.333 2.687 ( 8.195 0.000 -0.431) 8.206 2.790 ( 3.711 0.000 -5.136) 6.336 2.850 ( 1.607 0.000 -0.827) 1.808 2.870 ( 3.705 0.000 -5.888) 6.957 2.936 ( 3.705 0.000 -6.349) 7.350 3.008 ( -0.178 -0.000 -3.477) 3.481 3.093 ( 2.873 0.000 -0.365) 2.896 3.145 ( -1.007 -0.000 -1.580) 1.874 3.219 ( 2.500 0.000 -2.138) 3.290 3.279 ( 1.091 0.000 -4.147) 4.288 3.319 ( 0.325 0.000 -5.983) 5.991 3.378 ( -1.851 -0.000 -5.913) 6.196 3.410 ( 0.857 0.000 -2.563) 2.703 3.494 ( 0.154 0.000 4.188) 4.191 3.590 ( -2.268 -0.000 -0.387) 2.301 3.646 ( -3.005 -0.000 4.227) 5.186 3.703 ( -6.996 -0.000 2.797) 7.534 3.769 ( -3.876 -0.000 5.353) 6.609 3.889 ( 0.372 0.000 3.355) 3.376 3.984 ( -4.164 -0.000 2.554) 4.885 4.060 ( 1.072 0.000 -0.111) 1.078 4.103 ( 4.477 0.000 -0.647) 4.524 4.229 ( -2.337 -0.000 1.209) 2.631 4.285 ( 3.894 0.000 6.286) 7.394 4.818 ( -1.862 -0.000 0.110) 1.865 4.889 ( -5.263 -0.000 0.471) 5.284 5.101 ( 0.186 0.000 -0.636) 0.662 5.182 ( -4.765 -0.000 -1.006) 4.870 ======================= Grid point 135 (36/40) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 1.010 1.010 3.632) 3.902 1.380 ( 0.387 0.387 3.695) 3.736 1.557 ( 0.750 0.750 -3.200) 3.371 1.558 ( 0.931 0.931 -0.344) 1.362 1.700 ( -1.891 -1.891 -1.612) 3.123 1.712 ( -1.993 -1.993 -5.656) 6.319 1.876 ( -1.782 -1.782 3.101) 3.996 1.968 ( -6.736 -6.736 0.815) 9.561 2.029 ( -0.672 -0.672 8.731) 8.783 2.045 ( -1.969 -1.969 3.127) 4.187 2.084 ( -1.346 -1.346 4.379) 4.775 2.096 ( -3.834 -3.834 6.563) 8.513 2.673 ( 5.626 5.626 -5.276) 9.547 2.712 ( 5.862 5.862 -2.183) 8.573 2.786 ( 2.227 2.227 -3.904) 5.016 2.794 ( 3.074 3.074 -3.092) 5.335 2.857 ( 3.659 3.659 -3.387) 6.185 2.885 ( 1.290 1.290 -8.676) 8.866 2.989 ( 3.338 3.338 -0.021) 4.721 3.013 ( 0.872 0.872 -3.851) 4.044 3.124 ( 0.099 0.099 -1.836) 1.841 3.136 ( 2.009 2.009 0.298) 2.857 3.253 ( 1.528 1.528 -5.580) 5.983 3.263 ( 0.147 0.147 -5.094) 5.098 3.328 ( 1.273 1.273 -1.604) 2.411 3.362 ( 2.725 2.725 1.132) 4.017 3.417 ( -1.549 -1.549 -2.705) 3.481 3.480 ( 0.308 0.308 1.041) 1.129 3.540 ( 0.375 0.375 -1.350) 1.451 3.616 ( -2.092 -2.092 2.348) 3.777 3.690 ( -2.975 -2.975 6.182) 7.478 3.705 ( -4.438 -4.438 6.243) 8.852 3.912 ( -1.043 -1.043 3.798) 4.074 3.942 ( -3.278 -3.278 4.224) 6.272 4.070 ( -1.531 -1.531 -3.396) 4.028 4.141 ( 3.093 3.093 -0.962) 4.479 4.208 ( -0.860 -0.860 1.153) 1.676 4.320 ( 3.526 3.526 6.969) 8.569 4.824 ( -2.647 -2.647 0.036) 3.743 4.828 ( -2.780 -2.780 0.504) 3.964 5.118 ( -1.280 -1.280 -1.004) 2.070 5.127 ( -1.748 -1.748 -0.399) 2.503 ======================= Grid point 136 (37/40) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -2.006 -0.000 -11.455) 11.629 1.326 ( -5.129 -0.000 -11.498) 12.590 1.569 ( 7.278 0.000 5.833) 9.327 1.611 ( 4.115 0.000 9.679) 10.518 1.702 ( 1.323 0.000 5.227) 5.392 1.786 ( -6.146 -0.000 5.851) 8.485 1.899 ( -3.792 -0.000 3.895) 5.436 1.930 ( -5.689 -0.000 2.296) 6.135 2.093 ( -1.846 -0.000 5.443) 5.747 2.141 ( -0.574 -0.000 5.989) 6.016 2.171 ( -0.813 -0.000 7.738) 7.780 2.185 ( -2.334 -0.000 8.383) 8.702 2.498 ( -1.054 -0.000 -20.393) 20.420 2.649 ( 0.849 0.000 -10.639) 10.672 2.701 ( 5.064 0.000 -5.786) 7.689 2.755 ( 1.509 0.000 -6.842) 7.006 2.792 ( 3.316 0.000 -4.946) 5.955 2.845 ( -2.206 -0.000 -3.940) 4.516 2.956 ( 6.990 0.000 -0.982) 7.059 2.992 ( 1.043 0.000 -7.019) 7.096 3.075 ( 5.191 0.000 -2.839) 5.916 3.150 ( 2.957 0.000 -2.287) 3.739 3.179 ( -0.009 0.000 -0.349) 0.350 3.212 ( -1.776 -0.000 -3.476) 3.904 3.318 ( 1.741 0.000 0.997) 2.006 3.377 ( -0.619 -0.000 -0.932) 1.119 3.457 ( 9.340 0.000 3.360) 9.926 3.522 ( 0.664 0.000 -1.942) 2.053 3.576 ( -1.693 -0.000 2.463) 2.988 3.667 ( -2.235 -0.000 3.194) 3.899 3.669 ( -1.563 -0.000 6.546) 6.730 3.779 ( -7.065 -0.000 5.768) 9.121 3.940 ( 0.733 0.000 -1.633) 1.790 3.993 ( -0.954 -0.000 4.864) 4.957 4.033 ( -4.577 -0.000 2.962) 5.451 4.134 ( 1.755 0.000 -2.239) 2.845 4.226 ( -0.326 -0.000 1.233) 1.275 4.462 ( 4.857 0.000 7.355) 8.814 4.795 ( -1.371 -0.000 0.238) 1.391 4.825 ( -4.640 -0.000 1.132) 4.776 5.085 ( -0.295 -0.000 -1.098) 1.137 5.108 ( -3.033 -0.000 -1.039) 3.206 ======================= Grid point 143 (38/40) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.000 -0.000 -16.165) 16.165 1.061 ( -0.000 -0.000 -16.165) 16.165 1.745 ( -0.000 -0.000 -0.206) 0.206 1.800 ( 0.000 0.000 9.389) 9.389 1.800 ( 0.000 0.000 9.389) 9.389 1.820 ( 0.000 0.000 6.573) 6.573 1.962 ( 0.000 0.000 8.323) 8.323 1.962 ( 0.000 0.000 8.323) 8.323 2.102 ( -0.000 -0.000 -22.060) 22.060 2.152 ( 0.000 0.000 4.739) 4.739 2.237 ( 0.000 0.000 3.444) 3.444 2.292 ( 0.000 0.000 7.500) 7.500 2.292 ( 0.000 0.000 7.500) 7.500 2.460 ( -0.000 -0.000 -13.282) 13.282 2.631 ( -0.000 -0.000 -9.543) 9.543 2.631 ( -0.000 -0.000 -9.543) 9.543 2.740 ( -0.000 -0.000 -2.230) 2.230 2.762 ( -0.000 -0.000 -4.251) 4.251 2.869 ( -0.000 -0.000 -9.130) 9.130 3.063 ( 0.000 0.000 1.512) 1.512 3.065 ( -0.000 -0.000 -4.020) 4.020 3.065 ( -0.000 -0.000 -4.020) 4.020 3.213 ( 0.000 0.000 0.685) 0.685 3.226 ( 0.000 0.000 6.510) 6.510 3.371 ( 0.000 0.000 0.062) 0.062 3.377 ( 0.000 0.000 3.571) 3.571 3.498 ( -0.000 -0.000 -2.133) 2.133 3.498 ( -0.000 -0.000 -2.133) 2.133 3.695 ( 0.000 0.000 2.949) 2.949 3.695 ( 0.000 0.000 2.949) 2.949 3.761 ( 0.000 0.000 4.395) 4.395 3.801 ( 0.000 0.000 10.472) 10.472 3.873 ( -0.000 -0.000 -4.787) 4.787 4.052 ( 0.000 0.000 2.968) 2.968 4.052 ( 0.000 0.000 2.968) 2.968 4.103 ( -0.000 -0.000 -2.968) 2.968 4.231 ( -0.000 -0.000 -0.747) 0.747 4.627 ( 0.000 0.000 7.652) 7.652 4.791 ( 0.000 0.000 0.786) 0.786 4.791 ( 0.000 0.000 0.786) 0.786 5.064 ( -0.000 -0.000 -1.369) 1.369 5.064 ( -0.000 -0.000 -1.369) 1.369 ======================= Grid point 180 (39/40) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 4.735 0.000 0.000) 4.735 1.371 ( -2.493 -0.000 -0.000) 2.493 1.522 ( 10.858 0.000 0.000) 10.858 1.676 ( -2.834 -0.000 -0.000) 2.834 1.708 ( -3.995 -0.000 -0.000) 3.995 1.757 ( -5.392 -0.000 -0.000) 5.392 1.856 ( -1.852 -0.000 -0.000) 1.852 1.879 ( -4.259 -0.000 -0.000) 4.259 1.933 ( -2.405 -0.000 -0.000) 2.405 1.972 ( -6.075 -0.000 -0.000) 6.075 2.027 ( -1.483 -0.000 -0.000) 1.483 2.039 ( -2.670 -0.000 -0.000) 2.670 2.738 ( 12.488 0.000 0.000) 12.488 2.804 ( 5.751 0.000 0.000) 5.751 2.820 ( 6.218 0.000 0.000) 6.218 2.865 ( 1.598 0.000 0.000) 1.598 2.933 ( 6.760 0.000 0.000) 6.760 2.989 ( 2.683 0.000 0.000) 2.683 3.012 ( -1.228 -0.000 -0.000) 1.228 3.029 ( 0.411 0.000 0.000) 0.411 3.134 ( 2.275 0.000 0.000) 2.275 3.149 ( 1.185 0.000 0.000) 1.185 3.275 ( 3.261 0.000 0.000) 3.261 3.336 ( -4.273 -0.000 -0.000) 4.273 3.337 ( 3.701 0.000 0.000) 3.701 3.429 ( 1.084 0.000 0.000) 1.084 3.438 ( -1.743 -0.000 -0.000) 1.743 3.468 ( 0.245 0.000 0.000) 0.245 3.509 ( -4.569 -0.000 -0.000) 4.569 3.552 ( -6.823 -0.000 -0.000) 6.823 3.598 ( -0.154 -0.000 -0.000) 0.154 3.646 ( -5.569 -0.000 -0.000) 5.569 3.855 ( -0.201 -0.000 -0.000) 0.201 3.885 ( -4.025 -0.000 -0.000) 4.025 4.107 ( 1.969 0.000 0.000) 1.969 4.140 ( -1.732 -0.000 -0.000) 1.732 4.244 ( 3.737 0.000 0.000) 3.737 4.260 ( 2.305 0.000 0.000) 2.305 4.793 ( -1.250 -0.000 -0.000) 1.250 4.814 ( -3.831 -0.000 -0.000) 3.831 5.103 ( -0.345 -0.000 -0.000) 0.345 5.126 ( -3.232 -0.000 -0.000) 3.232 ======================= Grid point 187 (40/40) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 0.000 0.000 1.608) 1.608 1.381 ( 0.000 0.000 1.608) 1.608 1.584 ( -0.000 -0.000 -5.036) 5.036 1.584 ( -0.000 -0.000 -5.036) 5.036 1.686 ( 0.000 0.000 1.406) 1.406 1.692 ( 0.000 0.000 2.045) 2.045 1.833 ( 0.000 0.000 0.941) 0.941 1.833 ( 0.000 0.000 0.941) 0.941 2.021 ( 0.000 0.000 9.720) 9.720 2.021 ( 0.000 0.000 9.720) 9.720 2.025 ( 0.000 0.000 2.202) 2.202 2.061 ( 0.000 0.000 4.287) 4.287 2.772 ( -0.000 -0.000 -12.625) 12.625 2.802 ( -0.000 -0.000 -7.461) 7.461 2.848 ( -0.000 -0.000 -3.509) 3.509 2.848 ( -0.000 -0.000 -3.509) 3.509 2.890 ( -0.000 -0.000 -6.959) 6.959 2.907 ( -0.000 -0.000 -6.471) 6.471 3.010 ( -0.000 -0.000 -0.607) 0.607 3.053 ( 0.000 0.000 0.516) 0.516 3.122 ( -0.000 -0.000 -2.269) 2.269 3.186 ( 0.000 0.000 1.973) 1.973 3.295 ( -0.000 -0.000 -10.269) 10.269 3.295 ( -0.000 -0.000 -10.269) 10.269 3.308 ( 0.000 0.000 1.128) 1.128 3.354 ( 0.000 0.000 3.216) 3.216 3.468 ( 0.000 0.000 7.315) 7.315 3.534 ( 0.000 0.000 2.095) 2.095 3.534 ( 0.000 0.000 2.095) 2.095 3.551 ( 0.000 0.000 8.858) 8.858 3.602 ( 0.000 0.000 1.763) 1.763 3.602 ( 0.000 0.000 1.763) 1.763 3.899 ( 0.000 0.000 5.370) 5.370 3.899 ( 0.000 0.000 5.370) 5.370 4.039 ( -0.000 -0.000 -5.807) 5.807 4.186 ( 0.000 0.000 2.779) 2.779 4.204 ( -0.000 -0.000 -3.433) 3.433 4.383 ( 0.000 0.000 7.829) 7.829 4.783 ( -0.000 -0.000 -0.007) 0.007 4.783 ( -0.000 -0.000 -0.007) 0.007 5.096 ( -0.000 -0.000 -0.611) 0.611 5.096 ( -0.000 -0.000 -0.611) 0.611 =================== 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 3/14406 10.0 408.232 408.232 408.992 0.000 0.000 0.000 3/14406 20.0 54.167 54.167 48.361 0.000 0.000 0.000 3/14406 30.0 18.883 18.883 17.291 0.000 0.000 0.000 3/14406 40.0 10.546 10.546 10.125 0.000 0.000 0.000 3/14406 50.0 7.282 7.282 7.286 0.000 0.000 0.000 3/14406 60.0 5.599 5.599 5.779 0.000 0.000 0.000 3/14406 70.0 4.576 4.576 4.832 0.000 0.000 0.000 3/14406 80.0 3.887 3.887 4.173 0.000 0.000 0.000 3/14406 90.0 3.388 3.388 3.683 0.000 0.000 0.000 3/14406 100.0 3.009 3.009 3.302 0.000 0.000 0.000 3/14406 110.0 2.710 2.710 2.995 0.000 0.000 0.000 3/14406 120.0 2.467 2.467 2.742 0.000 0.000 0.000 3/14406 130.0 2.266 2.266 2.530 0.000 0.000 0.000 3/14406 140.0 2.096 2.096 2.349 0.000 0.000 0.000 3/14406 150.0 1.950 1.950 2.193 0.000 0.000 0.000 3/14406 160.0 1.824 1.824 2.057 0.000 0.000 0.000 3/14406 170.0 1.714 1.714 1.937 0.000 0.000 0.000 3/14406 180.0 1.616 1.616 1.830 0.000 0.000 0.000 3/14406 190.0 1.529 1.529 1.734 0.000 0.000 0.000 3/14406 200.0 1.452 1.452 1.648 0.000 0.000 0.000 3/14406 210.0 1.382 1.382 1.571 0.000 0.000 0.000 3/14406 220.0 1.318 1.318 1.500 0.000 0.000 0.000 3/14406 230.0 1.260 1.260 1.435 0.000 0.000 0.000 3/14406 240.0 1.207 1.207 1.376 0.000 0.000 0.000 3/14406 250.0 1.158 1.158 1.322 0.000 0.000 0.000 3/14406 260.0 1.114 1.114 1.271 0.000 0.000 0.000 3/14406 270.0 1.072 1.072 1.225 0.000 0.000 0.000 3/14406 280.0 1.034 1.034 1.182 0.000 0.000 0.000 3/14406 290.0 0.998 0.998 1.141 0.000 0.000 0.000 3/14406 300.0 0.964 0.964 1.104 0.000 0.000 0.000 3/14406 310.0 0.933 0.933 1.068 0.000 0.000 0.000 3/14406 320.0 0.904 0.904 1.035 0.000 0.000 0.000 3/14406 330.0 0.877 0.877 1.004 0.000 0.000 0.000 3/14406 340.0 0.851 0.851 0.975 0.000 0.000 0.000 3/14406 350.0 0.826 0.826 0.947 0.000 0.000 0.000 3/14406 360.0 0.804 0.804 0.921 0.000 0.000 0.000 3/14406 370.0 0.782 0.782 0.897 0.000 0.000 0.000 3/14406 380.0 0.761 0.761 0.873 0.000 0.000 0.000 3/14406 390.0 0.742 0.742 0.851 0.000 0.000 0.000 3/14406 400.0 0.723 0.723 0.830 0.000 0.000 0.000 3/14406 410.0 0.706 0.706 0.810 0.000 0.000 0.000 3/14406 420.0 0.689 0.689 0.791 0.000 0.000 0.000 3/14406 430.0 0.673 0.673 0.773 0.000 0.000 0.000 3/14406 440.0 0.658 0.658 0.755 0.000 0.000 0.000 3/14406 450.0 0.643 0.643 0.738 0.000 0.000 0.000 3/14406 460.0 0.629 0.629 0.723 0.000 0.000 0.000 3/14406 470.0 0.616 0.616 0.707 0.000 0.000 0.000 3/14406 480.0 0.603 0.603 0.693 0.000 0.000 0.000 3/14406 490.0 0.591 0.591 0.679 0.000 0.000 0.000 3/14406 500.0 0.579 0.579 0.665 0.000 0.000 0.000 3/14406 510.0 0.567 0.567 0.652 0.000 0.000 0.000 3/14406 520.0 0.557 0.557 0.640 0.000 0.000 0.000 3/14406 530.0 0.546 0.546 0.628 0.000 0.000 0.000 3/14406 540.0 0.536 0.536 0.616 0.000 0.000 0.000 3/14406 550.0 0.526 0.526 0.605 0.000 0.000 0.000 3/14406 560.0 0.517 0.517 0.594 0.000 0.000 0.000 3/14406 570.0 0.508 0.508 0.584 0.000 0.000 0.000 3/14406 580.0 0.499 0.499 0.574 0.000 0.000 0.000 3/14406 590.0 0.491 0.491 0.564 0.000 0.000 0.000 3/14406 600.0 0.482 0.482 0.555 0.000 0.000 0.000 3/14406 610.0 0.475 0.475 0.546 0.000 0.000 0.000 3/14406 620.0 0.467 0.467 0.537 0.000 0.000 0.000 3/14406 630.0 0.460 0.460 0.529 0.000 0.000 0.000 3/14406 640.0 0.452 0.452 0.521 0.000 0.000 0.000 3/14406 650.0 0.445 0.445 0.513 0.000 0.000 0.000 3/14406 660.0 0.439 0.439 0.505 0.000 0.000 0.000 3/14406 670.0 0.432 0.432 0.497 0.000 0.000 0.000 3/14406 680.0 0.426 0.426 0.490 0.000 0.000 0.000 3/14406 690.0 0.420 0.420 0.483 0.000 0.000 0.000 3/14406 700.0 0.414 0.414 0.476 0.000 0.000 0.000 3/14406 710.0 0.408 0.408 0.470 0.000 0.000 0.000 3/14406 720.0 0.402 0.402 0.463 0.000 0.000 0.000 3/14406 730.0 0.397 0.397 0.457 0.000 0.000 0.000 3/14406 740.0 0.391 0.391 0.451 0.000 0.000 0.000 3/14406 750.0 0.386 0.386 0.445 0.000 0.000 0.000 3/14406 760.0 0.381 0.381 0.439 0.000 0.000 0.000 3/14406 770.0 0.376 0.376 0.433 0.000 0.000 0.000 3/14406 780.0 0.371 0.371 0.428 0.000 0.000 0.000 3/14406 790.0 0.367 0.367 0.422 0.000 0.000 0.000 3/14406 800.0 0.362 0.362 0.417 0.000 0.000 0.000 3/14406 810.0 0.358 0.358 0.412 0.000 0.000 0.000 3/14406 820.0 0.353 0.353 0.407 0.000 0.000 0.000 3/14406 830.0 0.349 0.349 0.402 0.000 0.000 0.000 3/14406 840.0 0.345 0.345 0.397 0.000 0.000 0.000 3/14406 850.0 0.341 0.341 0.393 0.000 0.000 0.000 3/14406 860.0 0.337 0.337 0.388 0.000 0.000 0.000 3/14406 870.0 0.333 0.333 0.384 0.000 0.000 0.000 3/14406 880.0 0.329 0.329 0.379 0.000 0.000 0.000 3/14406 890.0 0.326 0.326 0.375 0.000 0.000 0.000 3/14406 900.0 0.322 0.322 0.371 0.000 0.000 0.000 3/14406 910.0 0.318 0.318 0.367 0.000 0.000 0.000 3/14406 920.0 0.315 0.315 0.363 0.000 0.000 0.000 3/14406 930.0 0.312 0.312 0.359 0.000 0.000 0.000 3/14406 940.0 0.308 0.308 0.355 0.000 0.000 0.000 3/14406 950.0 0.305 0.305 0.351 0.000 0.000 0.000 3/14406 960.0 0.302 0.302 0.348 0.000 0.000 0.000 3/14406 970.0 0.299 0.299 0.344 0.000 0.000 0.000 3/14406 980.0 0.296 0.296 0.341 0.000 0.000 0.000 3/14406 990.0 0.293 0.293 0.337 0.000 0.000 0.000 3/14406 1000.0 0.290 0.290 0.334 0.000 0.000 0.000 3/14406 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|