----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.825134430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.825134430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.123338320000000 Atomic positions (fractional): *1 S 0.68079088440553 0.81920911559447 0.48342883717386 32.065 2 S 0.81920911559447 0.31920911559447 0.51657116282614 32.065 *3 S 0.50000000000000 0.00000000000000 0.21017706531814 32.065 4 S 0.00000000000000 0.50000000000000 0.78982293468186 32.065 5 S 0.31920911559447 0.18079088440553 0.48342883717386 32.065 6 S 0.18079088440553 0.68079088440553 0.51657116282614 32.065 *7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.825134430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.825134430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.123338320000000 Atomic positions (fractional): *1 S 0.68079088440553 0.81920911559447 0.48342883717386 32.065 > 1 2 S 0.81920911559447 0.31920911559447 0.51657116282614 32.065 > 2 *3 S 0.50000000000000 0.00000000000000 0.21017706531814 32.065 > 3 4 S 0.00000000000000 0.50000000000000 0.78982293468186 32.065 > 4 5 S 0.31920911559447 0.18079088440553 0.48342883717386 32.065 > 5 6 S 0.18079088440553 0.68079088440553 0.51657116282614 32.065 > 6 *7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 7 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.650268860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.650268860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.493353280000001 Atomic positions (fractional): *1 S 0.34039544220277 0.40960455779723 0.12085720929346 32.065 > 1 2 S 0.84039544220277 0.40960455779723 0.12085720929346 32.065 > 1 3 S 0.34039544220277 0.90960455779723 0.12085720929346 32.065 > 1 4 S 0.84039544220277 0.90960455779723 0.12085720929346 32.065 > 1 5 S 0.34039544220277 0.40960455779723 0.37085720929346 32.065 > 1 6 S 0.84039544220277 0.40960455779723 0.37085720929346 32.065 > 1 7 S 0.34039544220277 0.90960455779723 0.37085720929346 32.065 > 1 8 S 0.84039544220277 0.90960455779723 0.37085720929346 32.065 > 1 9 S 0.34039544220277 0.40960455779723 0.62085720929346 32.065 > 1 10 S 0.84039544220277 0.40960455779723 0.62085720929346 32.065 > 1 11 S 0.34039544220277 0.90960455779723 0.62085720929346 32.065 > 1 12 S 0.84039544220277 0.90960455779723 0.62085720929346 32.065 > 1 13 S 0.34039544220277 0.40960455779723 0.87085720929346 32.065 > 1 14 S 0.84039544220277 0.40960455779723 0.87085720929346 32.065 > 1 15 S 0.34039544220277 0.90960455779723 0.87085720929346 32.065 > 1 16 S 0.84039544220277 0.90960455779723 0.87085720929346 32.065 > 1 17 S 0.40960455779723 0.15960455779723 0.12914279070654 32.065 > 2 18 S 0.90960455779723 0.15960455779723 0.12914279070654 32.065 > 2 19 S 0.40960455779723 0.65960455779723 0.12914279070654 32.065 > 2 20 S 0.90960455779723 0.65960455779723 0.12914279070654 32.065 > 2 21 S 0.40960455779723 0.15960455779723 0.37914279070654 32.065 > 2 22 S 0.90960455779723 0.15960455779723 0.37914279070654 32.065 > 2 23 S 0.40960455779723 0.65960455779723 0.37914279070654 32.065 > 2 24 S 0.90960455779723 0.65960455779723 0.37914279070654 32.065 > 2 25 S 0.40960455779723 0.15960455779723 0.62914279070654 32.065 > 2 26 S 0.90960455779723 0.15960455779723 0.62914279070654 32.065 > 2 27 S 0.40960455779723 0.65960455779723 0.62914279070654 32.065 > 2 28 S 0.90960455779723 0.65960455779723 0.62914279070654 32.065 > 2 29 S 0.40960455779723 0.15960455779723 0.87914279070654 32.065 > 2 30 S 0.90960455779723 0.15960455779723 0.87914279070654 32.065 > 2 31 S 0.40960455779723 0.65960455779723 0.87914279070654 32.065 > 2 32 S 0.90960455779723 0.65960455779723 0.87914279070654 32.065 > 2 *33 S 0.25000000000000 0.00000000000000 0.05254426632954 32.065 > 3 34 S 0.75000000000000 0.00000000000000 0.05254426632954 32.065 > 3 35 S 0.25000000000000 0.50000000000000 0.05254426632954 32.065 > 3 36 S 0.75000000000000 0.50000000000000 0.05254426632954 32.065 > 3 37 S 0.25000000000000 0.00000000000000 0.30254426632954 32.065 > 3 38 S 0.75000000000000 0.00000000000000 0.30254426632954 32.065 > 3 39 S 0.25000000000000 0.50000000000000 0.30254426632954 32.065 > 3 40 S 0.75000000000000 0.50000000000000 0.30254426632954 32.065 > 3 41 S 0.25000000000000 0.00000000000000 0.55254426632954 32.065 > 3 42 S 0.75000000000000 0.00000000000000 0.55254426632954 32.065 > 3 43 S 0.25000000000000 0.50000000000000 0.55254426632954 32.065 > 3 44 S 0.75000000000000 0.50000000000000 0.55254426632954 32.065 > 3 45 S 0.25000000000000 0.00000000000000 0.80254426632954 32.065 > 3 46 S 0.75000000000000 0.00000000000000 0.80254426632954 32.065 > 3 47 S 0.25000000000000 0.50000000000000 0.80254426632954 32.065 > 3 48 S 0.75000000000000 0.50000000000000 0.80254426632954 32.065 > 3 49 S 0.00000000000000 0.25000000000000 0.19745573367046 32.065 > 4 50 S 0.50000000000000 0.25000000000000 0.19745573367046 32.065 > 4 51 S 0.00000000000000 0.75000000000000 0.19745573367046 32.065 > 4 52 S 0.50000000000000 0.75000000000000 0.19745573367046 32.065 > 4 53 S 0.00000000000000 0.25000000000000 0.44745573367046 32.065 > 4 54 S 0.50000000000000 0.25000000000000 0.44745573367046 32.065 > 4 55 S 0.00000000000000 0.75000000000000 0.44745573367046 32.065 > 4 56 S 0.50000000000000 0.75000000000000 0.44745573367046 32.065 > 4 57 S 0.00000000000000 0.25000000000000 0.69745573367046 32.065 > 4 58 S 0.50000000000000 0.25000000000000 0.69745573367046 32.065 > 4 59 S 0.00000000000000 0.75000000000000 0.69745573367046 32.065 > 4 60 S 0.50000000000000 0.75000000000000 0.69745573367046 32.065 > 4 61 S 0.00000000000000 0.25000000000000 0.94745573367046 32.065 > 4 62 S 0.50000000000000 0.25000000000000 0.94745573367046 32.065 > 4 63 S 0.00000000000000 0.75000000000000 0.94745573367046 32.065 > 4 64 S 0.50000000000000 0.75000000000000 0.94745573367046 32.065 > 4 65 S 0.15960455779723 0.09039544220277 0.12085720929346 32.065 > 5 66 S 0.65960455779723 0.09039544220277 0.12085720929346 32.065 > 5 67 S 0.15960455779723 0.59039544220277 0.12085720929346 32.065 > 5 68 S 0.65960455779723 0.59039544220277 0.12085720929346 32.065 > 5 69 S 0.15960455779723 0.09039544220277 0.37085720929346 32.065 > 5 70 S 0.65960455779723 0.09039544220277 0.37085720929346 32.065 > 5 71 S 0.15960455779723 0.59039544220277 0.37085720929346 32.065 > 5 72 S 0.65960455779723 0.59039544220277 0.37085720929346 32.065 > 5 73 S 0.15960455779723 0.09039544220277 0.62085720929346 32.065 > 5 74 S 0.65960455779723 0.09039544220277 0.62085720929346 32.065 > 5 75 S 0.15960455779723 0.59039544220277 0.62085720929346 32.065 > 5 76 S 0.65960455779723 0.59039544220277 0.62085720929346 32.065 > 5 77 S 0.15960455779723 0.09039544220277 0.87085720929346 32.065 > 5 78 S 0.65960455779723 0.09039544220277 0.87085720929346 32.065 > 5 79 S 0.15960455779723 0.59039544220277 0.87085720929346 32.065 > 5 80 S 0.65960455779723 0.59039544220277 0.87085720929346 32.065 > 5 81 S 0.09039544220277 0.34039544220277 0.12914279070654 32.065 > 6 82 S 0.59039544220277 0.34039544220277 0.12914279070654 32.065 > 6 83 S 0.09039544220277 0.84039544220277 0.12914279070654 32.065 > 6 84 S 0.59039544220277 0.84039544220277 0.12914279070654 32.065 > 6 85 S 0.09039544220277 0.34039544220277 0.37914279070654 32.065 > 6 86 S 0.59039544220277 0.34039544220277 0.37914279070654 32.065 > 6 87 S 0.09039544220277 0.84039544220277 0.37914279070654 32.065 > 6 88 S 0.59039544220277 0.84039544220277 0.37914279070654 32.065 > 6 89 S 0.09039544220277 0.34039544220277 0.62914279070654 32.065 > 6 90 S 0.59039544220277 0.34039544220277 0.62914279070654 32.065 > 6 91 S 0.09039544220277 0.84039544220277 0.62914279070654 32.065 > 6 92 S 0.59039544220277 0.84039544220277 0.62914279070654 32.065 > 6 93 S 0.09039544220277 0.34039544220277 0.87914279070654 32.065 > 6 94 S 0.59039544220277 0.34039544220277 0.87914279070654 32.065 > 6 95 S 0.09039544220277 0.84039544220277 0.87914279070654 32.065 > 6 96 S 0.59039544220277 0.84039544220277 0.87914279070654 32.065 > 6 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 7 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 7 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 7 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 7 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 7 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 7 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 7 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 7 105 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 7 106 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 7 107 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 7 108 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 7 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 7 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 7 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 7 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 7 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 8 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 8 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 8 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 8 117 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 8 118 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 8 119 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 8 120 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 8 121 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 8 122 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 8 123 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 8 124 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 8 125 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 8 126 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 8 127 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 8 128 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2056638 0.0000000 0.0000000 0.0000000 7.2056638 0.0000000 0.0000000 0.0000000 6.0770646 -------------------------- Born effective charges -------------------------- 1 S -1.5084840 -0.1360195 -0.2842655 -0.1360195 -1.5084840 0.2842655 -0.0300131 0.0300131 -1.7029758 2 S -1.5084840 0.1360195 -0.2842655 0.1360195 -1.5084840 -0.2842655 -0.0300131 -0.0300131 -1.7029758 3 S -0.0578827 -1.1503158 0.0000000 -1.1503158 -0.0578827 0.0000000 0.0000000 0.0000000 0.4028542 4 S -0.0578827 1.1503158 0.0000000 1.1503158 -0.0578827 0.0000000 0.0000000 0.0000000 0.4028542 5 S -1.5084840 -0.1360195 0.2842655 -0.1360195 -1.5084840 -0.2842655 0.0300131 -0.0300131 -1.7029758 6 S -1.5084840 0.1360195 0.2842655 0.1360195 -1.5084840 0.2842655 0.0300131 0.0300131 -1.7029758 7 Ba 3.0748507 -0.3771857 0.0000000 0.3771857 3.0748507 0.0000000 0.0000000 0.0000000 3.0030974 8 Ba 3.0748507 0.3771857 0.0000000 -0.3771857 3.0748507 0.0000000 0.0000000 0.0000000 3.0030974 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 631 Number of blocks in projector: 631 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 99 Use standard eigh solver. Tree of FC basis block matrices: - (631, 620), data: False |-- (99, 96), data: True |-- (140, 137), data: True |-- (152, 149), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.612 Solver_block: 160 / 160 - Time: 0.506 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.228 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 631 Number of blocks in projector: 631 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 99 Use standard eigh solver. Tree of FC basis block matrices: - (631, 620), data: False |-- (99, 96), data: True |-- (140, 137), data: True |-- (152, 149), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:30:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.825134430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.825134430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.123338320000000 Atomic positions (fractional): 1 S 0.68079088440553 0.81920911559447 0.48342883717386 32.065 2 S 0.81920911559447 0.31920911559447 0.51657116282614 32.065 3 S 0.50000000000000 0.00000000000000 0.21017706531814 32.065 4 S 0.00000000000000 0.50000000000000 0.78982293468186 32.065 5 S 0.31920911559447 0.18079088440553 0.48342883717386 32.065 6 S 0.18079088440553 0.68079088440553 0.51657116282614 32.065 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.650268860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.650268860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.493353280000001 Atomic positions (fractional): 1 S 0.34039544220277 0.40960455779723 0.12085720929346 32.065 > 1 2 S 0.84039544220277 0.40960455779723 0.12085720929346 32.065 > 1 3 S 0.34039544220277 0.90960455779723 0.12085720929346 32.065 > 1 4 S 0.84039544220277 0.90960455779723 0.12085720929346 32.065 > 1 5 S 0.34039544220277 0.40960455779723 0.37085720929346 32.065 > 1 6 S 0.84039544220277 0.40960455779723 0.37085720929346 32.065 > 1 7 S 0.34039544220277 0.90960455779723 0.37085720929346 32.065 > 1 8 S 0.84039544220277 0.90960455779723 0.37085720929346 32.065 > 1 9 S 0.34039544220277 0.40960455779723 0.62085720929346 32.065 > 1 10 S 0.84039544220277 0.40960455779723 0.62085720929346 32.065 > 1 11 S 0.34039544220277 0.90960455779723 0.62085720929346 32.065 > 1 12 S 0.84039544220277 0.90960455779723 0.62085720929346 32.065 > 1 13 S 0.34039544220277 0.40960455779723 0.87085720929346 32.065 > 1 14 S 0.84039544220277 0.40960455779723 0.87085720929346 32.065 > 1 15 S 0.34039544220277 0.90960455779723 0.87085720929346 32.065 > 1 16 S 0.84039544220277 0.90960455779723 0.87085720929346 32.065 > 1 17 S 0.40960455779723 0.15960455779723 0.12914279070654 32.065 > 17 18 S 0.90960455779723 0.15960455779723 0.12914279070654 32.065 > 17 19 S 0.40960455779723 0.65960455779723 0.12914279070654 32.065 > 17 20 S 0.90960455779723 0.65960455779723 0.12914279070654 32.065 > 17 21 S 0.40960455779723 0.15960455779723 0.37914279070654 32.065 > 17 22 S 0.90960455779723 0.15960455779723 0.37914279070654 32.065 > 17 23 S 0.40960455779723 0.65960455779723 0.37914279070654 32.065 > 17 24 S 0.90960455779723 0.65960455779723 0.37914279070654 32.065 > 17 25 S 0.40960455779723 0.15960455779723 0.62914279070654 32.065 > 17 26 S 0.90960455779723 0.15960455779723 0.62914279070654 32.065 > 17 27 S 0.40960455779723 0.65960455779723 0.62914279070654 32.065 > 17 28 S 0.90960455779723 0.65960455779723 0.62914279070654 32.065 > 17 29 S 0.40960455779723 0.15960455779723 0.87914279070654 32.065 > 17 30 S 0.90960455779723 0.15960455779723 0.87914279070654 32.065 > 17 31 S 0.40960455779723 0.65960455779723 0.87914279070654 32.065 > 17 32 S 0.90960455779723 0.65960455779723 0.87914279070654 32.065 > 17 33 S 0.25000000000000 0.00000000000000 0.05254426632954 32.065 > 33 34 S 0.75000000000000 0.00000000000000 0.05254426632954 32.065 > 33 35 S 0.25000000000000 0.50000000000000 0.05254426632954 32.065 > 33 36 S 0.75000000000000 0.50000000000000 0.05254426632954 32.065 > 33 37 S 0.25000000000000 0.00000000000000 0.30254426632954 32.065 > 33 38 S 0.75000000000000 0.00000000000000 0.30254426632954 32.065 > 33 39 S 0.25000000000000 0.50000000000000 0.30254426632954 32.065 > 33 40 S 0.75000000000000 0.50000000000000 0.30254426632954 32.065 > 33 41 S 0.25000000000000 0.00000000000000 0.55254426632954 32.065 > 33 42 S 0.75000000000000 0.00000000000000 0.55254426632954 32.065 > 33 43 S 0.25000000000000 0.50000000000000 0.55254426632954 32.065 > 33 44 S 0.75000000000000 0.50000000000000 0.55254426632954 32.065 > 33 45 S 0.25000000000000 0.00000000000000 0.80254426632954 32.065 > 33 46 S 0.75000000000000 0.00000000000000 0.80254426632954 32.065 > 33 47 S 0.25000000000000 0.50000000000000 0.80254426632954 32.065 > 33 48 S 0.75000000000000 0.50000000000000 0.80254426632954 32.065 > 33 49 S 0.00000000000000 0.25000000000000 0.19745573367046 32.065 > 49 50 S 0.50000000000000 0.25000000000000 0.19745573367046 32.065 > 49 51 S 0.00000000000000 0.75000000000000 0.19745573367046 32.065 > 49 52 S 0.50000000000000 0.75000000000000 0.19745573367046 32.065 > 49 53 S 0.00000000000000 0.25000000000000 0.44745573367046 32.065 > 49 54 S 0.50000000000000 0.25000000000000 0.44745573367046 32.065 > 49 55 S 0.00000000000000 0.75000000000000 0.44745573367046 32.065 > 49 56 S 0.50000000000000 0.75000000000000 0.44745573367046 32.065 > 49 57 S 0.00000000000000 0.25000000000000 0.69745573367046 32.065 > 49 58 S 0.50000000000000 0.25000000000000 0.69745573367046 32.065 > 49 59 S 0.00000000000000 0.75000000000000 0.69745573367046 32.065 > 49 60 S 0.50000000000000 0.75000000000000 0.69745573367046 32.065 > 49 61 S 0.00000000000000 0.25000000000000 0.94745573367046 32.065 > 49 62 S 0.50000000000000 0.25000000000000 0.94745573367046 32.065 > 49 63 S 0.00000000000000 0.75000000000000 0.94745573367046 32.065 > 49 64 S 0.50000000000000 0.75000000000000 0.94745573367046 32.065 > 49 65 S 0.15960455779723 0.09039544220277 0.12085720929346 32.065 > 65 66 S 0.65960455779723 0.09039544220277 0.12085720929346 32.065 > 65 67 S 0.15960455779723 0.59039544220277 0.12085720929346 32.065 > 65 68 S 0.65960455779723 0.59039544220277 0.12085720929346 32.065 > 65 69 S 0.15960455779723 0.09039544220277 0.37085720929346 32.065 > 65 70 S 0.65960455779723 0.09039544220277 0.37085720929346 32.065 > 65 71 S 0.15960455779723 0.59039544220277 0.37085720929346 32.065 > 65 72 S 0.65960455779723 0.59039544220277 0.37085720929346 32.065 > 65 73 S 0.15960455779723 0.09039544220277 0.62085720929346 32.065 > 65 74 S 0.65960455779723 0.09039544220277 0.62085720929346 32.065 > 65 75 S 0.15960455779723 0.59039544220277 0.62085720929346 32.065 > 65 76 S 0.65960455779723 0.59039544220277 0.62085720929346 32.065 > 65 77 S 0.15960455779723 0.09039544220277 0.87085720929346 32.065 > 65 78 S 0.65960455779723 0.09039544220277 0.87085720929346 32.065 > 65 79 S 0.15960455779723 0.59039544220277 0.87085720929346 32.065 > 65 80 S 0.65960455779723 0.59039544220277 0.87085720929346 32.065 > 65 81 S 0.09039544220277 0.34039544220277 0.12914279070654 32.065 > 81 82 S 0.59039544220277 0.34039544220277 0.12914279070654 32.065 > 81 83 S 0.09039544220277 0.84039544220277 0.12914279070654 32.065 > 81 84 S 0.59039544220277 0.84039544220277 0.12914279070654 32.065 > 81 85 S 0.09039544220277 0.34039544220277 0.37914279070654 32.065 > 81 86 S 0.59039544220277 0.34039544220277 0.37914279070654 32.065 > 81 87 S 0.09039544220277 0.84039544220277 0.37914279070654 32.065 > 81 88 S 0.59039544220277 0.84039544220277 0.37914279070654 32.065 > 81 89 S 0.09039544220277 0.34039544220277 0.62914279070654 32.065 > 81 90 S 0.59039544220277 0.34039544220277 0.62914279070654 32.065 > 81 91 S 0.09039544220277 0.84039544220277 0.62914279070654 32.065 > 81 92 S 0.59039544220277 0.84039544220277 0.62914279070654 32.065 > 81 93 S 0.09039544220277 0.34039544220277 0.87914279070654 32.065 > 81 94 S 0.59039544220277 0.34039544220277 0.87914279070654 32.065 > 81 95 S 0.09039544220277 0.84039544220277 0.87914279070654 32.065 > 81 96 S 0.59039544220277 0.84039544220277 0.87914279070654 32.065 > 81 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 105 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 118 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 119 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 120 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 121 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 113 122 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 113 123 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 113 124 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 113 125 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 113 126 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 113 127 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 113 128 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2056638 0.0000000 0.0000000 0.0000000 7.2056638 0.0000000 0.0000000 0.0000000 6.0770646 -------------------------- Born effective charges -------------------------- 1 S -1.5084840 -0.1360195 -0.2842655 -0.1360195 -1.5084840 0.2842655 -0.0300131 0.0300131 -1.7029758 2 S -1.5084840 0.1360195 -0.2842655 0.1360195 -1.5084840 -0.2842655 -0.0300131 -0.0300131 -1.7029758 3 S -0.0578827 -1.1503158 0.0000000 -1.1503158 -0.0578827 0.0000000 0.0000000 0.0000000 0.4028542 4 S -0.0578827 1.1503158 0.0000000 1.1503158 -0.0578827 0.0000000 0.0000000 0.0000000 0.4028542 5 S -1.5084840 -0.1360195 0.2842655 -0.1360195 -1.5084840 -0.2842655 0.0300131 -0.0300131 -1.7029758 6 S -1.5084840 0.1360195 0.2842655 0.1360195 -1.5084840 0.2842655 0.0300131 0.0300131 -1.7029758 7 Ba 3.0748507 -0.3771857 0.0000000 0.3771857 3.0748507 0.0000000 0.0000000 0.0000000 3.0030974 8 Ba 3.0748507 0.3771857 0.0000000 -0.3771857 3.0748507 0.0000000 0.0000000 0.0000000 3.0030974 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (xzx) 0.00000004 (xzx) 0.00000004 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:30:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.825134430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.825134430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.123338320000000 Atomic positions (fractional): 1 S 0.68079088440553 0.81920911559447 0.48342883717386 32.065 2 S 0.81920911559447 0.31920911559447 0.51657116282614 32.065 3 S 0.50000000000000 0.00000000000000 0.21017706531814 32.065 4 S 0.00000000000000 0.50000000000000 0.78982293468186 32.065 5 S 0.31920911559447 0.18079088440553 0.48342883717386 32.065 6 S 0.18079088440553 0.68079088440553 0.51657116282614 32.065 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.650268860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.650268860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.493353280000001 Atomic positions (fractional): 1 S 0.34039544220277 0.40960455779723 0.12085720929346 32.065 > 1 2 S 0.84039544220277 0.40960455779723 0.12085720929346 32.065 > 1 3 S 0.34039544220277 0.90960455779723 0.12085720929346 32.065 > 1 4 S 0.84039544220277 0.90960455779723 0.12085720929346 32.065 > 1 5 S 0.34039544220277 0.40960455779723 0.37085720929346 32.065 > 1 6 S 0.84039544220277 0.40960455779723 0.37085720929346 32.065 > 1 7 S 0.34039544220277 0.90960455779723 0.37085720929346 32.065 > 1 8 S 0.84039544220277 0.90960455779723 0.37085720929346 32.065 > 1 9 S 0.34039544220277 0.40960455779723 0.62085720929346 32.065 > 1 10 S 0.84039544220277 0.40960455779723 0.62085720929346 32.065 > 1 11 S 0.34039544220277 0.90960455779723 0.62085720929346 32.065 > 1 12 S 0.84039544220277 0.90960455779723 0.62085720929346 32.065 > 1 13 S 0.34039544220277 0.40960455779723 0.87085720929346 32.065 > 1 14 S 0.84039544220277 0.40960455779723 0.87085720929346 32.065 > 1 15 S 0.34039544220277 0.90960455779723 0.87085720929346 32.065 > 1 16 S 0.84039544220277 0.90960455779723 0.87085720929346 32.065 > 1 17 S 0.40960455779723 0.15960455779723 0.12914279070654 32.065 > 17 18 S 0.90960455779723 0.15960455779723 0.12914279070654 32.065 > 17 19 S 0.40960455779723 0.65960455779723 0.12914279070654 32.065 > 17 20 S 0.90960455779723 0.65960455779723 0.12914279070654 32.065 > 17 21 S 0.40960455779723 0.15960455779723 0.37914279070654 32.065 > 17 22 S 0.90960455779723 0.15960455779723 0.37914279070654 32.065 > 17 23 S 0.40960455779723 0.65960455779723 0.37914279070654 32.065 > 17 24 S 0.90960455779723 0.65960455779723 0.37914279070654 32.065 > 17 25 S 0.40960455779723 0.15960455779723 0.62914279070654 32.065 > 17 26 S 0.90960455779723 0.15960455779723 0.62914279070654 32.065 > 17 27 S 0.40960455779723 0.65960455779723 0.62914279070654 32.065 > 17 28 S 0.90960455779723 0.65960455779723 0.62914279070654 32.065 > 17 29 S 0.40960455779723 0.15960455779723 0.87914279070654 32.065 > 17 30 S 0.90960455779723 0.15960455779723 0.87914279070654 32.065 > 17 31 S 0.40960455779723 0.65960455779723 0.87914279070654 32.065 > 17 32 S 0.90960455779723 0.65960455779723 0.87914279070654 32.065 > 17 33 S 0.25000000000000 0.00000000000000 0.05254426632954 32.065 > 33 34 S 0.75000000000000 0.00000000000000 0.05254426632954 32.065 > 33 35 S 0.25000000000000 0.50000000000000 0.05254426632954 32.065 > 33 36 S 0.75000000000000 0.50000000000000 0.05254426632954 32.065 > 33 37 S 0.25000000000000 0.00000000000000 0.30254426632954 32.065 > 33 38 S 0.75000000000000 0.00000000000000 0.30254426632954 32.065 > 33 39 S 0.25000000000000 0.50000000000000 0.30254426632954 32.065 > 33 40 S 0.75000000000000 0.50000000000000 0.30254426632954 32.065 > 33 41 S 0.25000000000000 0.00000000000000 0.55254426632954 32.065 > 33 42 S 0.75000000000000 0.00000000000000 0.55254426632954 32.065 > 33 43 S 0.25000000000000 0.50000000000000 0.55254426632954 32.065 > 33 44 S 0.75000000000000 0.50000000000000 0.55254426632954 32.065 > 33 45 S 0.25000000000000 0.00000000000000 0.80254426632954 32.065 > 33 46 S 0.75000000000000 0.00000000000000 0.80254426632954 32.065 > 33 47 S 0.25000000000000 0.50000000000000 0.80254426632954 32.065 > 33 48 S 0.75000000000000 0.50000000000000 0.80254426632954 32.065 > 33 49 S 0.00000000000000 0.25000000000000 0.19745573367046 32.065 > 49 50 S 0.50000000000000 0.25000000000000 0.19745573367046 32.065 > 49 51 S 0.00000000000000 0.75000000000000 0.19745573367046 32.065 > 49 52 S 0.50000000000000 0.75000000000000 0.19745573367046 32.065 > 49 53 S 0.00000000000000 0.25000000000000 0.44745573367046 32.065 > 49 54 S 0.50000000000000 0.25000000000000 0.44745573367046 32.065 > 49 55 S 0.00000000000000 0.75000000000000 0.44745573367046 32.065 > 49 56 S 0.50000000000000 0.75000000000000 0.44745573367046 32.065 > 49 57 S 0.00000000000000 0.25000000000000 0.69745573367046 32.065 > 49 58 S 0.50000000000000 0.25000000000000 0.69745573367046 32.065 > 49 59 S 0.00000000000000 0.75000000000000 0.69745573367046 32.065 > 49 60 S 0.50000000000000 0.75000000000000 0.69745573367046 32.065 > 49 61 S 0.00000000000000 0.25000000000000 0.94745573367046 32.065 > 49 62 S 0.50000000000000 0.25000000000000 0.94745573367046 32.065 > 49 63 S 0.00000000000000 0.75000000000000 0.94745573367046 32.065 > 49 64 S 0.50000000000000 0.75000000000000 0.94745573367046 32.065 > 49 65 S 0.15960455779723 0.09039544220277 0.12085720929346 32.065 > 65 66 S 0.65960455779723 0.09039544220277 0.12085720929346 32.065 > 65 67 S 0.15960455779723 0.59039544220277 0.12085720929346 32.065 > 65 68 S 0.65960455779723 0.59039544220277 0.12085720929346 32.065 > 65 69 S 0.15960455779723 0.09039544220277 0.37085720929346 32.065 > 65 70 S 0.65960455779723 0.09039544220277 0.37085720929346 32.065 > 65 71 S 0.15960455779723 0.59039544220277 0.37085720929346 32.065 > 65 72 S 0.65960455779723 0.59039544220277 0.37085720929346 32.065 > 65 73 S 0.15960455779723 0.09039544220277 0.62085720929346 32.065 > 65 74 S 0.65960455779723 0.09039544220277 0.62085720929346 32.065 > 65 75 S 0.15960455779723 0.59039544220277 0.62085720929346 32.065 > 65 76 S 0.65960455779723 0.59039544220277 0.62085720929346 32.065 > 65 77 S 0.15960455779723 0.09039544220277 0.87085720929346 32.065 > 65 78 S 0.65960455779723 0.09039544220277 0.87085720929346 32.065 > 65 79 S 0.15960455779723 0.59039544220277 0.87085720929346 32.065 > 65 80 S 0.65960455779723 0.59039544220277 0.87085720929346 32.065 > 65 81 S 0.09039544220277 0.34039544220277 0.12914279070654 32.065 > 81 82 S 0.59039544220277 0.34039544220277 0.12914279070654 32.065 > 81 83 S 0.09039544220277 0.84039544220277 0.12914279070654 32.065 > 81 84 S 0.59039544220277 0.84039544220277 0.12914279070654 32.065 > 81 85 S 0.09039544220277 0.34039544220277 0.37914279070654 32.065 > 81 86 S 0.59039544220277 0.34039544220277 0.37914279070654 32.065 > 81 87 S 0.09039544220277 0.84039544220277 0.37914279070654 32.065 > 81 88 S 0.59039544220277 0.84039544220277 0.37914279070654 32.065 > 81 89 S 0.09039544220277 0.34039544220277 0.62914279070654 32.065 > 81 90 S 0.59039544220277 0.34039544220277 0.62914279070654 32.065 > 81 91 S 0.09039544220277 0.84039544220277 0.62914279070654 32.065 > 81 92 S 0.59039544220277 0.84039544220277 0.62914279070654 32.065 > 81 93 S 0.09039544220277 0.34039544220277 0.87914279070654 32.065 > 81 94 S 0.59039544220277 0.34039544220277 0.87914279070654 32.065 > 81 95 S 0.09039544220277 0.84039544220277 0.87914279070654 32.065 > 81 96 S 0.59039544220277 0.84039544220277 0.87914279070654 32.065 > 81 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 105 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 118 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 119 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 120 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 121 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 113 122 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 113 123 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 113 124 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 113 125 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 113 126 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 113 127 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 113 128 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2056638 0.0000000 0.0000000 0.0000000 7.2056638 0.0000000 0.0000000 0.0000000 6.0770646 -------------------------- Born effective charges -------------------------- 1 S -1.5084840 -0.1360195 -0.2842655 -0.1360195 -1.5084840 0.2842655 -0.0300131 0.0300131 -1.7029758 2 S -1.5084840 0.1360195 -0.2842655 0.1360195 -1.5084840 -0.2842655 -0.0300131 -0.0300131 -1.7029758 3 S -0.0578827 -1.1503158 0.0000000 -1.1503158 -0.0578827 0.0000000 0.0000000 0.0000000 0.4028542 4 S -0.0578827 1.1503158 0.0000000 1.1503158 -0.0578827 0.0000000 0.0000000 0.0000000 0.4028542 5 S -1.5084840 -0.1360195 0.2842655 -0.1360195 -1.5084840 -0.2842655 0.0300131 -0.0300131 -1.7029758 6 S -1.5084840 0.1360195 0.2842655 0.1360195 -1.5084840 0.2842655 0.0300131 0.0300131 -1.7029758 7 Ba 3.0748507 -0.3771857 0.0000000 0.3771857 3.0748507 0.0000000 0.0000000 0.0000000 3.0030974 8 Ba 3.0748507 0.3771857 0.0000000 -0.3771857 3.0748507 0.0000000 0.0000000 0.0000000 3.0030974 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xzx) 0.00000004 (xzx) 0.00000004 (xxz) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 12 ] 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: 0.72, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.943 ( -0.000 -0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 13.204 ( 0.000 0.000 0.000) 0.000 13.355 ( 0.000 0.000 0.000) 0.000 13.676 ( 0.000 0.000 0.000) 0.000 13.676 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 25.879 0.000 0.000) 25.879 0.631 ( 29.251 0.000 0.000) 29.251 0.835 ( 38.256 0.000 0.000) 38.256 2.232 ( -4.579 0.000 0.000) 4.579 2.368 ( -2.555 0.000 0.000) 2.555 2.370 ( 1.002 0.000 0.000) 1.002 2.851 ( 0.259 0.000 0.000) 0.259 2.958 ( 3.134 0.000 0.000) 3.134 3.194 ( -4.872 0.000 0.000) 4.872 3.579 ( -1.461 0.000 0.000) 1.461 4.407 ( -0.462 0.000 0.000) 0.462 4.643 ( 1.482 0.000 0.000) 1.482 4.784 ( -1.104 0.000 0.000) 1.104 5.045 ( -8.657 0.000 0.000) 8.657 5.783 ( 0.486 0.000 0.000) 0.486 5.894 ( -3.867 0.000 0.000) 3.867 6.172 ( 2.403 0.000 0.000) 2.403 6.303 ( -0.349 0.000 0.000) 0.349 6.626 ( 0.686 0.000 0.000) 0.686 6.657 ( 0.139 0.000 0.000) 0.139 13.206 ( 0.257 0.000 0.000) 0.257 13.343 ( -1.064 0.000 0.000) 1.064 13.686 ( 0.965 0.000 0.000) 0.965 13.820 ( -0.559 0.000 0.000) 0.559 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 23.223 0.000 0.000) 23.223 1.206 ( 25.274 0.000 0.000) 25.274 1.561 ( 29.753 0.000 0.000) 29.753 2.094 ( -8.666 0.000 0.000) 8.666 2.278 ( -5.939 0.000 0.000) 5.939 2.393 ( 0.864 0.000 0.000) 0.864 2.855 ( -0.024 0.000 0.000) 0.024 3.033 ( -1.433 0.000 0.000) 1.433 3.083 ( 0.336 0.000 0.000) 0.336 3.522 ( -4.267 0.000 0.000) 4.267 4.401 ( 0.168 0.000 0.000) 0.168 4.681 ( 1.669 0.000 0.000) 1.669 4.759 ( -1.002 0.000 0.000) 1.002 4.822 ( -11.465 0.000 0.000) 11.465 5.780 ( -0.856 0.000 0.000) 0.856 5.811 ( -3.536 0.000 0.000) 3.536 6.221 ( 2.145 0.000 0.000) 2.145 6.295 ( -0.490 0.000 0.000) 0.490 6.642 ( 0.751 0.000 0.000) 0.751 6.660 ( 0.063 0.000 0.000) 0.063 13.217 ( 0.754 0.000 0.000) 0.754 13.313 ( -1.753 0.000 0.000) 1.753 13.713 ( 1.527 0.000 0.000) 1.527 13.803 ( -1.018 0.000 0.000) 1.018 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 18.806 0.000 0.000) 18.806 1.673 ( 18.835 0.000 0.000) 18.835 1.847 ( -12.196 0.000 0.000) 12.196 1.948 ( -3.405 0.000 0.000) 3.405 2.221 ( 7.266 0.000 0.000) 7.266 2.378 ( -3.545 0.000 0.000) 3.545 2.854 ( 0.550 0.000 0.000) 0.550 2.911 ( -5.193 0.000 0.000) 5.193 3.220 ( 8.304 0.000 0.000) 8.304 3.395 ( -7.708 0.000 0.000) 7.708 4.437 ( 3.965 0.000 0.000) 3.965 4.579 ( -9.303 0.000 0.000) 9.303 4.728 ( 1.054 0.000 0.000) 1.054 4.745 ( -0.551 0.000 0.000) 0.551 5.757 ( -0.845 0.000 0.000) 0.845 5.759 ( -1.257 0.000 0.000) 1.257 6.259 ( 1.426 0.000 0.000) 1.426 6.282 ( -0.811 0.000 0.000) 0.811 6.654 ( 0.412 0.000 0.000) 0.412 6.659 ( -0.116 0.000 0.000) 0.116 13.239 ( 1.403 0.000 0.000) 1.403 13.274 ( -1.845 0.000 0.000) 1.845 13.747 ( 1.602 0.000 0.000) 1.602 13.778 ( -1.374 0.000 0.000) 1.374 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 8.967 8.967 0.000) 12.681 0.770 ( 17.337 17.337 0.000) 24.519 1.404 ( 31.431 31.431 0.000) 44.450 2.160 ( -6.563 -6.563 0.000) 9.281 2.268 ( -4.314 -4.314 0.000) 6.101 2.492 ( 4.281 4.281 0.000) 6.054 2.752 ( -3.143 -3.143 0.000) 4.445 2.989 ( 3.002 3.002 0.000) 4.246 3.182 ( -2.673 -2.673 0.000) 3.779 3.572 ( -0.880 -0.880 0.000) 1.244 4.402 ( -0.505 -0.505 0.000) 0.714 4.696 ( 2.673 2.673 0.000) 3.780 4.789 ( -0.311 -0.311 0.000) 0.441 4.996 ( -6.222 -6.222 0.000) 8.800 5.766 ( -0.228 -0.228 0.000) 0.323 5.877 ( -2.269 -2.269 0.000) 3.209 6.195 ( 1.805 1.805 0.000) 2.552 6.249 ( -2.113 -2.113 0.000) 2.988 6.627 ( 0.150 0.150 0.000) 0.212 6.672 ( 0.400 0.400 0.000) 0.566 13.212 ( 0.400 0.400 0.000) 0.566 13.333 ( -0.889 -0.889 0.000) 1.257 13.695 ( 0.848 0.848 0.000) 1.199 13.812 ( -0.560 -0.560 0.000) 0.792 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 24.993 -16.363 0.000) 29.874 1.173 ( 19.734 8.578 0.000) 21.517 1.962 ( -2.174 -0.845 0.000) 2.332 2.022 ( 13.350 14.879 0.000) 19.990 2.158 ( -3.364 -2.907 0.000) 4.446 2.551 ( 1.932 7.676 0.000) 7.916 2.748 ( 1.361 -6.210 0.000) 6.357 3.080 ( 1.614 3.321 0.000) 3.692 3.094 ( -1.222 0.565 0.000) 1.346 3.530 ( -3.474 0.668 0.000) 3.538 4.396 ( 0.277 -0.772 0.000) 0.821 4.732 ( -0.208 0.414 0.000) 0.463 4.759 ( -3.437 1.191 0.000) 3.638 4.817 ( -7.322 0.297 0.000) 7.328 5.766 ( -0.271 -0.554 0.000) 0.616 5.819 ( -2.641 -0.053 0.000) 2.641 6.226 ( 1.003 -0.520 0.000) 1.130 6.242 ( 0.807 -2.482 0.000) 2.610 6.632 ( 0.366 -0.730 0.000) 0.816 6.670 ( -0.428 0.352 0.000) 0.555 13.223 ( 0.733 0.560 0.000) 0.922 13.308 ( -1.487 -0.449 0.000) 1.553 13.719 ( 1.422 0.610 0.000) 1.547 13.798 ( -0.807 -0.393 0.000) 0.897 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 20.034 -18.278 0.000) 27.120 1.544 ( 11.835 -0.475 0.000) 11.845 1.740 ( -9.063 -12.127 0.000) 15.140 1.912 ( -12.486 -0.412 0.000) 12.493 2.462 ( 12.556 18.055 0.000) 21.991 2.575 ( -0.422 9.585 0.000) 9.594 2.800 ( 4.780 -2.676 0.000) 5.478 2.949 ( -7.622 3.769 0.000) 8.503 3.241 ( 8.453 2.248 0.000) 8.747 3.416 ( -7.407 2.078 0.000) 7.693 4.432 ( 3.703 -1.029 0.000) 3.843 4.565 ( -8.859 -1.996 0.000) 9.081 4.752 ( 0.604 2.025 0.000) 2.113 4.768 ( -0.873 2.280 0.000) 2.442 5.760 ( 0.077 0.497 0.000) 0.503 5.776 ( -1.427 0.859 0.000) 1.666 6.245 ( 0.782 -1.665 0.000) 1.839 6.253 ( 0.087 -1.318 0.000) 1.321 6.643 ( 0.627 -0.973 0.000) 1.157 6.657 ( -0.710 -0.410 0.000) 0.820 13.244 ( 1.256 0.428 0.000) 1.327 13.275 ( -1.600 0.055 0.000) 1.601 13.750 ( 1.445 0.349 0.000) 1.487 13.778 ( -1.152 -0.006 0.000) 1.152 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 7.543 7.543 0.000) 10.667 1.401 ( 12.208 12.208 0.000) 17.265 1.699 ( -14.138 -14.138 0.000) 19.995 2.050 ( -5.650 -5.650 0.000) 7.991 2.545 ( 21.830 21.830 0.000) 30.873 2.652 ( 1.842 1.842 0.000) 2.605 2.667 ( -1.076 -1.076 0.000) 1.522 3.101 ( 0.085 0.085 0.000) 0.120 3.174 ( 5.724 5.724 0.000) 8.095 3.537 ( -0.479 -0.479 0.000) 0.678 4.377 ( -0.521 -0.521 0.000) 0.737 4.641 ( -6.778 -6.778 0.000) 9.585 4.779 ( -0.025 -0.025 0.000) 0.036 4.840 ( 0.349 0.349 0.000) 0.493 5.762 ( 0.038 0.038 0.000) 0.054 5.805 ( -0.977 -0.977 0.000) 1.382 6.193 ( -0.052 -0.052 0.000) 0.073 6.247 ( 0.520 0.520 0.000) 0.736 6.618 ( -0.472 -0.472 0.000) 0.667 6.664 ( -0.878 -0.878 0.000) 1.242 13.237 ( 0.743 0.743 0.000) 1.050 13.294 ( -0.821 -0.821 0.000) 1.161 13.738 ( 1.073 1.073 0.000) 1.518 13.790 ( -0.423 -0.423 0.000) 0.598 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 16.778 -7.767 0.000) 18.489 1.379 ( -15.433 -12.078 0.000) 19.598 1.670 ( 11.755 3.085 0.000) 12.153 1.894 ( -9.236 -1.679 0.000) 9.387 2.650 ( 0.412 0.361 0.000) 0.548 2.663 ( -0.585 -0.557 0.000) 0.807 2.917 ( 12.151 12.734 0.000) 17.601 3.073 ( -3.562 6.225 0.000) 7.172 3.326 ( 8.485 6.059 0.000) 10.426 3.482 ( -5.279 4.055 0.000) 6.657 4.394 ( 2.542 -2.130 0.000) 3.316 4.492 ( -6.585 -4.483 0.000) 7.966 4.783 ( 0.854 0.728 0.000) 1.122 4.817 ( -1.979 1.256 0.000) 2.344 5.768 ( 0.593 0.133 0.000) 0.607 5.785 ( -0.927 -0.053 0.000) 0.929 6.217 ( 1.705 -0.137 0.000) 1.711 6.245 ( -0.767 0.191 0.000) 0.791 6.618 ( 0.575 -1.183 0.000) 1.315 6.639 ( -1.274 -1.236 0.000) 1.775 13.255 ( 0.920 0.517 0.000) 1.055 13.275 ( -0.993 -0.056 0.000) 0.994 13.761 ( 1.032 0.604 0.000) 1.196 13.779 ( -0.673 0.080 0.000) 0.677 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 4.209 4.209 0.000) 5.953 1.156 ( -8.998 -8.998 0.000) 12.725 1.752 ( 4.271 4.271 0.000) 6.039 1.837 ( -3.603 -3.603 0.000) 5.096 2.639 ( -0.334 -0.334 0.000) 0.472 2.644 ( -0.744 -0.744 0.000) 1.052 3.111 ( 5.142 5.142 0.000) 7.272 3.152 ( 0.970 0.970 0.000) 1.372 3.476 ( 6.804 6.804 0.000) 9.622 3.546 ( 0.628 0.628 0.000) 0.889 4.365 ( -0.074 -0.074 0.000) 0.104 4.402 ( -3.474 -3.474 0.000) 4.912 4.789 ( 0.344 0.344 0.000) 0.487 4.810 ( -1.353 -1.353 0.000) 1.913 5.771 ( 0.262 0.262 0.000) 0.371 5.778 ( -0.420 -0.420 0.000) 0.594 6.234 ( 1.240 1.240 0.000) 1.753 6.250 ( -0.109 -0.109 0.000) 0.154 6.602 ( -0.203 -0.203 0.000) 0.287 6.612 ( -1.104 -1.104 0.000) 1.562 13.265 ( 0.421 0.421 0.000) 0.595 13.272 ( -0.254 -0.254 0.000) 0.360 13.773 ( 0.483 0.483 0.000) 0.683 13.779 ( -0.107 -0.107 0.000) 0.151 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 0.000 25.634) 25.634 0.533 ( 0.000 0.000 25.634) 25.634 0.819 ( 0.000 0.000 39.940) 39.940 2.317 ( 0.000 0.000 3.280) 3.280 2.356 ( 0.000 0.000 -0.690) 0.690 2.356 ( 0.000 0.000 -0.690) 0.690 2.808 ( 0.000 0.000 -3.478) 3.478 2.808 ( 0.000 0.000 -3.478) 3.478 2.977 ( 0.000 0.000 4.864) 4.864 4.398 ( 0.000 0.000 -1.459) 1.459 4.398 ( 0.000 0.000 -1.459) 1.459 4.617 ( 0.000 0.000 -0.121) 0.121 4.782 ( 0.000 0.000 -1.341) 1.341 4.782 ( 0.000 0.000 -1.341) 1.341 5.762 ( 0.000 0.000 -1.124) 1.124 5.950 ( 0.000 0.000 0.636) 0.636 5.950 ( 0.000 0.000 0.636) 0.636 6.115 ( 0.000 0.000 -2.347) 2.347 6.620 ( 0.000 0.000 0.242) 0.242 7.011 ( 0.000 0.000 -1.990) 1.990 13.358 ( 0.000 0.000 0.449) 0.449 13.439 ( 0.000 0.000 2.490) 2.490 13.674 ( 0.000 0.000 -0.134) 0.134 13.674 ( 0.000 0.000 -0.134) 0.134 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 14.924 0.000 13.539) 20.150 0.814 ( 21.342 0.000 15.553) 26.408 1.229 ( 27.448 0.000 27.957) 39.179 2.227 ( -6.166 0.000 -0.726) 6.208 2.344 ( -2.414 0.000 -1.900) 3.072 2.412 ( 2.891 0.000 3.383) 4.451 2.823 ( 1.309 0.000 -2.404) 2.738 2.957 ( 6.674 0.000 -9.185) 11.354 3.007 ( 2.499 0.000 3.288) 4.130 3.910 ( -19.700 0.000 15.355) 24.977 4.395 ( -0.258 0.000 -1.219) 1.246 4.622 ( 1.033 0.000 -1.902) 2.165 4.753 ( -2.734 0.000 -2.583) 3.762 4.984 ( -0.103 0.000 -4.570) 4.572 5.769 ( 0.586 0.000 -1.280) 1.408 5.902 ( -3.806 0.000 0.687) 3.868 6.087 ( 6.348 0.000 -8.014) 10.224 6.156 ( 3.694 0.000 -2.804) 4.638 6.627 ( 0.625 0.000 0.221) 0.663 6.835 ( -8.953 0.000 6.088) 10.827 13.279 ( -3.576 0.000 4.225) 5.535 13.376 ( -1.521 0.000 3.338) 3.668 13.684 ( 0.905 0.000 -0.196) 0.926 13.768 ( 2.481 0.000 -3.322) 4.146 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 21.885 0.000 -0.011) 21.885 1.283 ( 21.968 0.000 7.437) 23.192 1.784 ( 22.815 0.000 17.380) 28.681 2.068 ( -8.823 0.000 -2.330) 9.125 2.257 ( -5.168 0.000 -1.254) 5.318 2.463 ( 1.852 0.000 5.615) 5.912 2.852 ( 1.093 0.000 -0.125) 1.100 2.986 ( -3.100 0.000 -4.847) 5.753 3.092 ( 6.021 0.000 2.847) 6.660 3.628 ( -9.744 0.000 8.145) 12.700 4.391 ( 0.145 0.000 -0.915) 0.926 4.637 ( -1.780 0.000 -4.214) 4.574 4.686 ( -1.528 0.000 -3.423) 3.749 4.883 ( -6.545 0.000 2.249) 6.920 5.768 ( -0.761 0.000 -0.965) 1.229 5.819 ( -3.667 0.000 0.521) 3.704 6.166 ( 2.543 0.000 -5.738) 6.276 6.223 ( 1.767 0.000 -4.299) 4.648 6.644 ( 0.869 0.000 0.253) 0.905 6.717 ( -3.080 0.000 3.522) 4.679 13.249 ( 0.024 0.000 2.857) 2.857 13.341 ( -1.846 0.000 2.750) 3.312 13.710 ( 1.429 0.000 -0.356) 1.473 13.784 ( -0.298 0.000 -1.665) 1.692 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 18.880 0.000 -3.346) 19.174 1.697 ( 16.614 0.000 2.653) 16.825 1.811 ( -12.948 0.000 -3.117) 13.317 1.987 ( -8.668 0.000 2.279) 8.962 2.305 ( 11.413 0.000 8.312) 14.119 2.465 ( -2.859 0.000 7.115) 7.668 2.864 ( 0.569 0.000 1.220) 1.346 2.905 ( -3.416 0.000 -0.093) 3.417 3.246 ( 8.566 0.000 2.489) 8.921 3.436 ( -9.181 0.000 3.719) 9.906 4.420 ( 3.066 0.000 -1.545) 3.433 4.524 ( -6.408 0.000 -4.065) 7.589 4.715 ( 2.322 0.000 -1.362) 2.692 4.774 ( -3.682 0.000 1.473) 3.966 5.749 ( -0.482 0.000 -0.532) 0.718 5.761 ( -1.689 0.000 -0.015) 1.689 6.210 ( 1.667 0.000 -4.609) 4.901 6.233 ( -0.505 0.000 -4.068) 4.099 6.661 ( 0.753 0.000 0.543) 0.929 6.678 ( -1.079 0.000 1.368) 1.743 13.266 ( 1.349 0.000 2.466) 2.811 13.301 ( -1.918 0.000 2.554) 3.194 13.741 ( 1.462 0.000 -0.583) 1.574 13.768 ( -1.110 0.000 -0.935) 1.451 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 4.972 4.972 19.720) 20.936 0.886 ( 14.686 14.686 11.274) 23.631 1.602 ( 25.230 25.230 17.411) 39.702 2.110 ( -8.238 -8.238 -3.543) 12.177 2.344 ( -2.485 -2.485 5.820) 6.799 2.473 ( 4.540 4.540 -1.837) 6.679 2.746 ( -2.042 -2.042 -0.439) 2.921 3.017 ( 2.452 2.452 0.310) 3.482 3.066 ( 3.153 3.153 -4.746) 6.512 3.763 ( -9.170 -9.170 12.366) 17.918 4.386 ( -0.497 -0.497 -1.523) 1.677 4.648 ( 1.192 1.192 -3.922) 4.269 4.773 ( -0.383 -0.383 -1.523) 1.617 4.967 ( -2.852 -2.852 -2.829) 4.927 5.759 ( -0.023 -0.023 -0.698) 0.699 5.879 ( -2.375 -2.375 0.261) 3.368 6.122 ( 2.016 2.016 -7.520) 8.042 6.171 ( 1.805 1.805 -2.247) 3.401 6.629 ( 0.203 0.203 0.223) 0.363 6.773 ( -4.095 -4.095 5.151) 7.750 13.259 ( -1.039 -1.039 3.539) 3.832 13.364 ( -1.007 -1.007 2.984) 3.307 13.692 ( 0.770 0.770 -0.296) 1.129 13.781 ( 0.581 0.581 -2.396) 2.533 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 18.233 -8.238 8.252) 21.643 1.269 ( 19.566 5.883 8.555) 22.150 1.907 ( -9.913 -9.513 -4.044) 14.323 2.112 ( 18.070 19.202 8.551) 27.719 2.247 ( -4.060 -1.068 6.621) 7.840 2.553 ( 3.056 6.338 0.200) 7.039 2.758 ( 2.096 -5.148 1.073) 5.661 3.025 ( -3.062 0.986 -4.416) 5.463 3.130 ( 5.078 3.581 3.111) 6.949 3.602 ( -6.719 -1.693 6.183) 9.286 4.383 ( 0.383 -0.855 -1.265) 1.574 4.640 ( -3.296 -0.699 -5.946) 6.834 4.733 ( -1.567 3.126 -1.878) 3.969 4.870 ( -5.135 -1.010 1.779) 5.527 5.762 ( -0.130 -0.140 -0.376) 0.422 5.820 ( -2.755 -0.268 0.133) 2.771 6.159 ( 1.823 -1.080 -5.628) 6.014 6.212 ( 1.350 0.049 -2.549) 2.885 6.636 ( 0.466 -0.659 0.305) 0.863 6.706 ( -2.257 -1.005 2.467) 3.492 13.252 ( 0.324 0.272 2.582) 2.617 13.336 ( -1.570 -0.478 2.711) 3.169 13.715 ( 1.326 0.510 -0.472) 1.497 13.783 ( -0.380 -0.123 -1.372) 1.429 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 17.337 -12.092 0.390) 21.141 1.596 ( -1.062 -7.314 1.955) 7.645 1.727 ( 5.009 -3.390 2.294) 6.469 2.004 ( -12.738 0.069 6.669) 14.378 2.495 ( 10.687 13.883 2.781) 17.739 2.594 ( -0.041 7.775 1.592) 7.936 2.816 ( 4.055 -2.334 1.970) 5.077 2.928 ( -5.606 1.933 -1.321) 6.075 3.273 ( 8.173 2.751 2.863) 9.086 3.450 ( -8.147 1.483 3.156) 8.862 4.415 ( 3.078 -0.861 -1.520) 3.540 4.518 ( -6.472 -1.102 -3.673) 7.523 4.738 ( 1.368 1.869 -1.437) 2.726 4.784 ( -3.050 1.041 0.628) 3.284 5.758 ( 0.114 0.765 -0.172) 0.792 5.775 ( -1.502 0.880 -0.087) 1.743 6.197 ( 1.643 -1.136 -4.226) 4.674 6.220 ( -0.459 -0.545 -3.121) 3.202 6.649 ( 0.813 -1.030 0.516) 1.409 6.671 ( -1.264 -0.762 1.026) 1.797 13.270 ( 1.257 0.353 2.387) 2.721 13.301 ( -1.687 0.022 2.520) 3.033 13.743 ( 1.338 0.268 -0.669) 1.520 13.768 ( -0.982 0.011 -0.912) 1.340 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 5.873 5.873 12.695) 15.170 1.477 ( 12.088 12.088 6.901) 18.436 1.665 ( -12.062 -12.062 -2.078) 17.185 2.152 ( -5.991 -5.991 8.649) 12.107 2.537 ( 15.240 15.240 -0.862) 21.570 2.677 ( 5.982 5.982 2.182) 8.736 2.691 ( -0.652 -0.652 2.399) 2.570 3.021 ( -0.836 -0.836 -6.137) 6.249 3.231 ( 5.890 5.890 4.015) 9.247 3.568 ( -1.878 -1.878 3.031) 4.030 4.366 ( -0.333 -0.333 -1.042) 1.144 4.584 ( -4.803 -4.803 -4.547) 8.175 4.761 ( -0.014 -0.014 -1.728) 1.728 4.851 ( -1.257 -1.257 0.062) 1.779 5.765 ( 0.239 0.239 0.260) 0.426 5.804 ( -0.959 -0.959 0.010) 1.357 6.149 ( 0.825 0.825 -3.864) 4.036 6.225 ( 0.643 0.643 -2.044) 2.238 6.622 ( -0.473 -0.473 0.357) 0.758 6.679 ( -1.494 -1.494 1.135) 2.398 13.262 ( 0.640 0.640 2.281) 2.454 13.322 ( -0.886 -0.886 2.606) 2.891 13.731 ( 0.963 0.963 -0.696) 1.529 13.778 ( -0.312 -0.312 -1.051) 1.140 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 13.434 -5.085 7.468) 16.190 1.397 ( -13.032 -9.449 2.185) 16.245 1.747 ( 12.413 3.208 7.100) 14.655 1.984 ( -9.893 -2.117 8.078) 12.946 2.662 ( 1.469 1.710 -0.053) 2.255 2.681 ( -0.374 0.176 1.855) 1.900 2.889 ( 8.846 9.020 -1.736) 12.753 2.995 ( -2.196 3.637 -6.539) 7.798 3.370 ( 7.101 6.396 3.481) 10.171 3.502 ( -4.857 3.280 1.845) 6.144 4.384 ( 2.291 -1.745 -0.934) 3.027 4.467 ( -5.420 -3.531 -2.173) 6.824 4.767 ( 1.006 0.646 -1.626) 2.019 4.807 ( -2.507 0.488 -1.172) 2.810 5.772 ( 0.508 0.382 0.367) 0.734 5.786 ( -0.804 0.133 0.150) 0.829 6.186 ( 2.226 0.609 -2.781) 3.614 6.223 ( -1.007 0.666 -2.118) 2.438 6.623 ( 0.637 -1.278 0.395) 1.481 6.647 ( -1.475 -1.452 0.577) 2.149 13.279 ( 0.974 0.484 2.287) 2.533 13.301 ( -1.081 -0.099 2.446) 2.677 13.752 ( 0.966 0.494 -0.875) 1.394 13.769 ( -0.641 0.033 -0.957) 1.152 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 3.827 3.827 9.344) 10.798 1.229 ( -6.793 -6.793 6.888) 11.821 1.826 ( 4.212 4.212 7.050) 9.229 1.916 ( -4.090 -4.090 7.451) 9.432 2.672 ( 0.108 0.108 2.462) 2.467 2.675 ( -0.174 -0.174 3.567) 3.575 3.027 ( 3.352 3.352 -7.592) 8.950 3.046 ( 1.007 1.007 -9.680) 9.784 3.507 ( 5.474 5.474 2.320) 8.081 3.557 ( 0.858 0.858 0.987) 1.564 4.361 ( 0.023 0.023 -0.370) 0.371 4.393 ( -2.923 -2.923 -0.792) 4.209 4.773 ( 0.377 0.377 -1.589) 1.676 4.793 ( -1.352 -1.352 -1.644) 2.522 5.777 ( 0.286 0.286 0.646) 0.762 5.784 ( -0.271 -0.271 0.511) 0.639 6.215 ( 1.598 1.598 -1.804) 2.892 6.234 ( -0.023 -0.023 -1.562) 1.562 6.605 ( -0.227 -0.227 0.285) 0.429 6.617 ( -1.202 -1.202 0.339) 1.734 13.289 ( 0.445 0.445 2.294) 2.379 13.297 ( -0.297 -0.297 2.365) 2.402 13.762 ( 0.429 0.429 -1.052) 1.215 13.768 ( -0.143 -0.143 -1.064) 1.083 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 0.000 22.417) 22.417 1.022 ( 0.000 0.000 22.417) 22.417 1.604 ( 0.000 0.000 37.508) 37.508 2.294 ( 0.000 0.000 -6.531) 6.531 2.294 ( 0.000 0.000 -6.531) 6.531 2.402 ( 0.000 0.000 4.792) 4.792 2.747 ( 0.000 0.000 -1.315) 1.315 2.747 ( 0.000 0.000 -1.315) 1.315 3.107 ( 0.000 0.000 7.555) 7.555 4.353 ( 0.000 0.000 -3.014) 3.014 4.353 ( 0.000 0.000 -3.014) 3.014 4.608 ( 0.000 0.000 -1.032) 1.032 4.748 ( 0.000 0.000 -1.857) 1.857 4.748 ( 0.000 0.000 -1.857) 1.857 5.729 ( 0.000 0.000 -2.031) 2.031 5.967 ( 0.000 0.000 0.967) 0.967 5.967 ( 0.000 0.000 0.967) 0.967 6.051 ( 0.000 0.000 -3.819) 3.819 6.627 ( 0.000 0.000 0.349) 0.349 6.954 ( 0.000 0.000 -3.534) 3.534 13.374 ( 0.000 0.000 1.143) 1.143 13.502 ( 0.000 0.000 3.525) 3.525 13.670 ( 0.000 0.000 -0.355) 0.355 13.670 ( 0.000 0.000 -0.355) 0.355 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 1.508 0.000 21.506) 21.559 1.166 ( 12.370 0.000 17.852) 21.719 1.822 ( 16.733 0.000 29.579) 33.984 2.177 ( -7.869 0.000 -4.884) 9.262 2.271 ( -2.193 0.000 -6.246) 6.620 2.492 ( 5.265 0.000 4.218) 6.747 2.782 ( 3.162 0.000 -0.701) 3.239 2.827 ( 5.654 0.000 -2.919) 6.364 3.123 ( 1.576 0.000 6.991) 7.166 4.101 ( -16.786 0.000 4.740) 17.443 4.356 ( 0.237 0.000 -2.728) 2.738 4.578 ( -0.200 0.000 -2.304) 2.313 4.699 ( -4.385 0.000 -2.485) 5.040 4.890 ( 4.457 0.000 -4.720) 6.491 5.736 ( 0.688 0.000 -1.862) 1.986 5.916 ( -3.884 0.000 0.534) 3.921 5.994 ( 2.094 0.000 -2.168) 3.015 6.093 ( 2.876 0.000 -3.434) 4.480 6.633 ( 0.581 0.000 0.304) 0.656 6.874 ( -6.080 0.000 -0.980) 6.159 13.342 ( -2.177 0.000 2.474) 3.296 13.461 ( -2.353 0.000 4.448) 5.032 13.678 ( 0.748 0.000 -0.458) 0.877 13.716 ( 2.488 0.000 -1.876) 3.116 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 11.866 0.000 11.244) 16.347 1.470 ( 15.312 0.000 10.078) 18.331 1.978 ( -9.561 0.000 -3.703) 10.253 2.127 ( 1.502 0.000 5.509) 5.710 2.265 ( 9.007 0.000 8.187) 12.172 2.588 ( 3.594 0.000 6.309) 7.261 2.861 ( 3.734 0.000 1.641) 4.078 2.914 ( 2.319 0.000 -1.028) 2.537 3.181 ( 4.320 0.000 5.526) 7.014 3.779 ( -13.593 0.000 6.074) 14.888 4.363 ( 0.460 0.000 -2.006) 2.058 4.555 ( -4.386 0.000 -3.254) 5.462 4.621 ( -0.002 0.000 -3.283) 3.283 4.882 ( -3.971 0.000 -2.353) 4.616 5.745 ( -0.119 0.000 -1.233) 1.238 5.828 ( -4.103 0.000 0.341) 4.117 6.044 ( 2.683 0.000 -5.112) 5.773 6.139 ( 1.129 0.000 -4.290) 4.436 6.649 ( 0.926 0.000 0.228) 0.953 6.759 ( -4.226 0.000 0.549) 4.261 13.315 ( -0.229 0.000 3.377) 3.385 13.414 ( -2.195 0.000 4.140) 4.686 13.699 ( 1.181 0.000 -0.716) 1.381 13.746 ( 0.485 0.000 -1.890) 1.951 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 14.741 0.000 1.794) 14.850 1.718 ( -6.614 0.000 -2.137) 6.950 1.794 ( 6.699 0.000 2.987) 7.335 2.008 ( -8.898 0.000 -0.567) 8.916 2.504 ( 8.987 0.000 9.916) 13.383 2.616 ( -1.731 0.000 7.216) 7.421 2.918 ( 2.119 0.000 4.862) 5.304 2.944 ( 0.302 0.000 4.324) 4.334 3.313 ( 8.350 0.000 3.882) 9.208 3.522 ( -11.253 0.000 4.226) 12.021 4.384 ( 1.867 0.000 -1.890) 2.657 4.449 ( -4.428 0.000 -3.001) 5.349 4.670 ( 3.842 0.000 -3.060) 4.912 4.772 ( -5.647 0.000 -1.905) 5.959 5.739 ( -0.011 0.000 -0.466) 0.466 5.760 ( -2.161 0.000 -0.078) 2.162 6.100 ( 2.393 0.000 -5.533) 6.029 6.138 ( -1.091 0.000 -5.027) 5.144 6.670 ( 1.058 0.000 0.236) 1.084 6.698 ( -1.875 0.000 0.416) 1.920 13.329 ( 1.426 0.000 3.588) 3.861 13.368 ( -2.144 0.000 3.831) 4.390 13.724 ( 1.147 0.000 -1.044) 1.551 13.743 ( -0.638 0.000 -1.430) 1.566 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 2.212 2.212 20.263) 20.503 1.186 ( 8.695 8.695 16.926) 20.921 2.021 ( 15.235 15.235 22.513) 31.162 2.025 ( -8.963 -8.963 -5.035) 13.638 2.393 ( 4.377 4.377 -7.246) 9.530 2.472 ( -0.168 -0.168 6.438) 6.442 2.747 ( 0.123 0.123 0.909) 0.926 2.917 ( 4.177 4.177 -3.276) 6.754 3.144 ( 2.128 2.128 6.449) 7.117 3.960 ( -10.823 -10.823 6.701) 16.709 4.341 ( -0.365 -0.365 -2.843) 2.889 4.569 ( -0.521 -0.521 -3.541) 3.617 4.732 ( -0.636 -0.636 -2.294) 2.465 4.887 ( 0.094 0.094 -4.857) 4.859 5.739 ( 0.489 0.489 -1.326) 1.495 5.886 ( -2.493 -2.493 0.359) 3.543 6.013 ( 1.200 1.200 -3.401) 3.801 6.112 ( 1.766 1.766 -3.406) 4.223 6.635 ( 0.206 0.206 0.292) 0.412 6.821 ( -4.159 -4.159 -0.011) 5.881 13.326 ( -1.084 -1.084 2.986) 3.357 13.443 ( -1.409 -1.409 4.380) 4.812 13.682 ( 0.567 0.567 -0.617) 1.012 13.735 ( 1.167 1.167 -1.983) 2.580 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 7.961 0.569 14.096) 16.199 1.475 ( 15.839 3.406 10.854) 19.501 1.833 ( -9.116 -9.004 -3.019) 13.164 2.291 ( -0.991 9.731 3.894) 10.528 2.378 ( 7.085 8.106 7.791) 13.289 2.564 ( 5.143 -1.071 1.962) 5.608 2.797 ( 4.233 -3.061 2.940) 5.994 2.958 ( 0.043 1.179 -0.267) 1.210 3.216 ( 4.793 3.418 5.154) 7.824 3.732 ( -10.337 -3.807 5.763) 12.432 4.347 ( 0.856 -0.942 -2.195) 2.537 4.536 ( -3.282 -1.132 -4.109) 5.379 4.684 ( -1.783 3.368 -2.895) 4.786 4.859 ( -3.278 -1.868 -2.790) 4.692 5.751 ( 0.352 0.671 -0.701) 1.032 5.824 ( -2.997 -0.415 0.331) 3.044 6.046 ( 2.175 0.064 -4.853) 5.319 6.145 ( 0.889 0.900 -3.781) 3.987 6.642 ( 0.537 -0.593 0.263) 0.843 6.738 ( -3.290 -1.821 0.480) 3.791 13.315 ( 0.162 0.045 3.354) 3.359 13.408 ( -1.847 -0.573 4.098) 4.532 13.701 ( 1.080 0.248 -0.903) 1.430 13.750 ( 0.143 0.197 -1.768) 1.784 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 11.380 -4.485 5.882) 13.573 1.604 ( -9.404 -7.461 0.651) 12.022 1.831 ( 14.061 3.560 5.468) 15.501 2.110 ( -11.695 5.863 2.330) 13.288 2.558 ( 5.910 3.510 3.633) 7.775 2.624 ( -0.209 1.105 1.708) 2.045 2.896 ( 4.270 -1.219 5.720) 7.241 2.948 ( -0.898 -0.015 4.305) 4.398 3.344 ( 7.477 3.083 3.899) 8.979 3.525 ( -9.494 0.480 3.784) 10.231 4.379 ( 2.269 -0.580 -1.882) 3.004 4.447 ( -4.233 -0.489 -2.985) 5.203 4.692 ( 2.297 1.677 -3.093) 4.202 4.768 ( -4.616 -0.260 -2.388) 5.203 5.754 ( 0.306 1.320 -0.142) 1.363 5.774 ( -1.674 1.072 0.067) 1.989 6.099 ( 2.537 0.110 -4.911) 5.528 6.141 ( -1.246 0.593 -4.350) 4.563 6.658 ( 0.992 -1.065 0.247) 1.477 6.686 ( -1.777 -1.109 0.321) 2.119 13.332 ( 1.391 0.252 3.548) 3.819 13.368 ( -1.926 -0.036 3.810) 4.269 13.724 ( 1.094 0.048 -1.194) 1.620 13.743 ( -0.677 -0.019 -1.463) 1.613 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 3.458 3.458 15.890) 16.625 1.649 ( 11.551 11.551 9.200) 18.748 1.650 ( -7.990 -7.990 1.008) 11.345 2.352 ( -5.149 -5.149 10.506) 12.783 2.514 ( 5.768 5.768 -1.971) 8.393 2.653 ( 6.919 6.919 -6.675) 11.845 2.762 ( 0.496 0.496 4.509) 4.563 2.957 ( -0.453 -0.453 3.164) 3.229 3.317 ( 5.812 5.812 4.309) 9.280 3.644 ( -4.399 -4.399 3.891) 7.338 4.338 ( 0.253 0.253 -1.659) 1.697 4.496 ( -3.014 -3.014 -3.642) 5.607 4.713 ( -0.078 -0.078 -2.963) 2.965 4.818 ( -2.149 -2.149 -3.370) 4.538 5.769 ( 0.834 0.834 0.116) 1.186 5.809 ( -0.939 -0.939 0.493) 1.417 6.062 ( 1.864 1.864 -4.208) 4.965 6.169 ( 0.890 0.890 -3.334) 3.564 6.629 ( -0.459 -0.459 0.302) 0.716 6.695 ( -2.061 -2.061 0.272) 2.928 13.321 ( 0.602 0.602 3.367) 3.473 13.391 ( -1.049 -1.049 3.975) 4.243 13.710 ( 0.677 0.677 -1.262) 1.584 13.750 ( -0.183 -0.183 -1.649) 1.669 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 7.539 -0.679 11.597) 13.849 1.481 ( -8.059 -4.066 6.230) 10.968 1.920 ( 13.217 4.604 8.784) 16.524 2.176 ( -10.772 -0.148 9.641) 14.457 2.608 ( 3.506 2.284 -4.603) 6.221 2.675 ( -2.616 3.431 -5.563) 7.040 2.864 ( 6.144 -2.573 1.038) 6.741 2.947 ( -1.490 -0.308 4.191) 4.459 3.441 ( 5.619 5.695 3.205) 8.619 3.548 ( -4.792 1.697 2.423) 5.632 4.361 ( 1.985 -0.856 -1.144) 2.446 4.421 ( -3.579 -1.963 -2.017) 4.553 4.718 ( 1.101 0.644 -3.145) 3.394 4.762 ( -2.856 -0.465 -3.316) 4.401 5.782 ( 0.445 1.022 0.575) 1.255 5.792 ( -0.606 0.548 0.521) 0.969 6.118 ( 2.957 1.884 -3.649) 5.061 6.166 ( -1.326 1.586 -3.306) 3.899 6.630 ( 0.655 -1.368 0.250) 1.537 6.656 ( -1.641 -1.679 0.191) 2.356 13.340 ( 1.144 0.467 3.526) 3.736 13.366 ( -1.295 -0.172 3.769) 3.989 13.727 ( 0.808 0.201 -1.540) 1.751 13.742 ( -0.599 -0.129 -1.632) 1.743 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 3.186 3.186 13.048) 13.804 1.415 ( -2.909 -2.909 10.987) 11.732 2.017 ( 4.726 4.726 11.176) 13.022 2.118 ( -4.520 -4.520 11.975) 13.575 2.675 ( 4.295 4.295 -5.955) 8.505 2.779 ( 0.233 0.233 6.424) 6.433 2.781 ( 0.969 0.969 -15.647) 15.707 2.901 ( -4.414 -4.414 -0.727) 6.285 3.549 ( 3.782 3.782 1.583) 5.578 3.580 ( 0.626 0.626 1.117) 1.425 4.353 ( 0.299 0.299 -0.333) 0.538 4.377 ( -1.862 -1.862 -0.664) 2.715 4.727 ( 0.451 0.451 -2.977) 3.045 4.744 ( -1.123 -1.123 -3.223) 3.594 5.795 ( 0.358 0.358 1.062) 1.176 5.798 ( 0.063 0.063 0.925) 0.929 6.166 ( 2.166 2.166 -2.875) 4.202 6.189 ( 0.170 0.170 -2.766) 2.776 6.611 ( -0.273 -0.273 0.214) 0.442 6.623 ( -1.277 -1.277 0.171) 1.813 13.350 ( 0.523 0.523 3.604) 3.680 13.360 ( -0.385 -0.385 3.708) 3.748 13.732 ( 0.291 0.291 -1.833) 1.878 13.738 ( -0.248 -0.248 -1.843) 1.876 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.000 0.000 17.036) 17.036 1.425 ( 0.000 0.000 17.036) 17.036 2.084 ( 0.000 0.000 -13.320) 13.320 2.084 ( 0.000 0.000 -13.320) 13.320 2.326 ( 0.000 0.000 33.710) 33.710 2.496 ( 0.000 0.000 4.152) 4.152 2.775 ( 0.000 0.000 3.685) 3.685 2.775 ( 0.000 0.000 3.685) 3.685 3.265 ( 0.000 0.000 7.688) 7.688 4.277 ( 0.000 0.000 -4.456) 4.456 4.277 ( 0.000 0.000 -4.456) 4.456 4.567 ( 0.000 0.000 -3.217) 3.217 4.714 ( 0.000 0.000 -1.388) 1.388 4.714 ( 0.000 0.000 -1.388) 1.388 5.683 ( 0.000 0.000 -2.480) 2.480 5.970 ( 0.000 0.000 -3.955) 3.955 5.985 ( 0.000 0.000 0.821) 0.821 5.985 ( 0.000 0.000 0.821) 0.821 6.633 ( 0.000 0.000 0.268) 0.268 6.874 ( 0.000 0.000 -4.268) 4.268 13.401 ( 0.000 0.000 1.374) 1.374 13.573 ( 0.000 0.000 3.346) 3.346 13.660 ( 0.000 0.000 -0.598) 0.598 13.660 ( 0.000 0.000 -0.598) 0.598 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -0.663 0.000 18.019) 18.031 1.498 ( 6.361 0.000 14.184) 15.545 2.018 ( -5.431 0.000 -9.895) 11.288 2.071 ( -1.257 0.000 -12.311) 12.375 2.404 ( 6.693 0.000 26.345) 27.182 2.571 ( 6.176 0.000 3.446) 7.072 2.821 ( 4.249 0.000 4.228) 5.994 2.842 ( 5.479 0.000 4.481) 7.078 3.270 ( 0.637 0.000 7.231) 7.259 4.138 ( -11.690 0.000 -0.547) 11.702 4.285 ( 0.763 0.000 -4.196) 4.264 4.527 ( -0.981 0.000 -2.944) 3.104 4.659 ( -4.919 0.000 -1.414) 5.118 4.796 ( 3.431 0.000 -4.445) 5.615 5.695 ( 1.124 0.000 -2.096) 2.379 5.917 ( -3.386 0.000 -0.604) 3.440 5.971 ( -0.869 0.000 -0.477) 0.991 6.030 ( 2.082 0.000 -2.415) 3.188 6.638 ( 0.466 0.000 0.192) 0.504 6.828 ( -3.757 0.000 -3.081) 4.858 13.388 ( -0.866 0.000 2.048) 2.224 13.544 ( -2.122 0.000 3.611) 4.188 13.666 ( 0.544 0.000 -0.713) 0.897 13.686 ( 1.647 0.000 -1.199) 2.038 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 3.285 0.000 15.358) 15.706 1.653 ( 7.381 0.000 6.938) 10.130 1.889 ( -6.267 0.000 -3.684) 7.270 2.031 ( -2.655 0.000 -9.157) 9.534 2.560 ( 7.263 0.000 14.504) 16.221 2.705 ( 5.372 0.000 5.077) 7.391 2.937 ( 6.341 0.000 4.103) 7.552 2.967 ( 6.020 0.000 8.001) 10.013 3.300 ( 2.488 0.000 5.879) 6.384 3.862 ( -13.573 0.000 2.181) 13.747 4.308 ( 1.367 0.000 -3.442) 3.703 4.511 ( -3.639 0.000 -1.234) 3.842 4.555 ( -1.367 0.000 -3.150) 3.434 4.799 ( -2.987 0.000 -5.423) 6.192 5.720 ( 0.883 0.000 -1.230) 1.514 5.833 ( -4.205 0.000 0.261) 4.213 5.970 ( 0.952 0.000 -2.429) 2.609 6.057 ( 0.383 0.000 -3.524) 3.545 6.651 ( 0.750 0.000 -0.038) 0.751 6.747 ( -3.400 0.000 -1.449) 3.696 13.380 ( 0.271 0.000 2.893) 2.905 13.496 ( -2.415 0.000 3.645) 4.373 13.681 ( 0.874 0.000 -0.994) 1.323 13.711 ( 0.605 0.000 -1.619) 1.728 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 6.809 0.000 7.925) 10.448 1.689 ( -5.844 0.000 -0.060) 5.845 1.856 ( 4.734 0.000 2.542) 5.374 1.958 ( -4.279 0.000 -4.073) 5.908 2.689 ( 4.914 0.000 8.753) 10.038 2.754 ( -0.810 0.000 6.697) 6.746 3.058 ( 4.026 0.000 6.334) 7.505 3.069 ( 2.867 0.000 9.112) 9.552 3.392 ( 6.915 0.000 3.764) 7.873 3.593 ( -11.745 0.000 2.626) 12.035 4.343 ( 2.165 0.000 -2.204) 3.089 4.408 ( -4.225 0.000 -1.174) 4.385 4.596 ( 3.723 0.000 -4.091) 5.532 4.699 ( -5.666 0.000 -5.034) 7.579 5.732 ( 0.601 0.000 -0.213) 0.638 5.761 ( -2.419 0.000 0.206) 2.428 6.006 ( 2.133 0.000 -3.522) 4.118 6.045 ( -1.395 0.000 -3.811) 4.058 6.668 ( 0.923 0.000 -0.349) 0.987 6.694 ( -1.727 0.000 -0.706) 1.866 13.401 ( 1.672 0.000 3.273) 3.675 13.445 ( -2.379 0.000 3.483) 4.218 13.700 ( 0.830 0.000 -1.307) 1.549 13.713 ( -0.340 0.000 -1.553) 1.590 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.755 0.755 15.730) 15.766 1.516 ( 4.547 4.547 14.695) 16.041 1.906 ( -5.983 -5.983 -6.377) 10.595 2.163 ( 3.403 3.403 -14.055) 14.856 2.476 ( 5.887 5.887 21.218) 22.793 2.589 ( 2.027 2.027 4.763) 5.560 2.794 ( 1.074 1.074 3.891) 4.177 2.944 ( 5.664 5.664 5.710) 9.837 3.281 ( 1.160 1.160 6.763) 6.959 4.039 ( -8.975 -8.975 1.416) 12.772 4.273 ( 0.072 0.072 -3.821) 3.822 4.505 ( -0.971 -0.971 -2.910) 3.218 4.687 ( -1.123 -1.123 -2.103) 2.635 4.780 ( -0.012 -0.012 -5.423) 5.423 5.708 ( 1.164 1.164 -1.624) 2.312 5.890 ( -2.146 -2.146 -0.067) 3.035 5.969 ( -0.525 -0.525 -1.270) 1.471 6.045 ( 1.459 1.459 -2.880) 3.543 6.639 ( 0.148 0.148 0.151) 0.258 6.793 ( -2.930 -2.930 -2.305) 4.742 13.381 ( -0.432 -0.432 2.448) 2.523 13.527 ( -1.428 -1.428 3.720) 4.233 13.667 ( 0.311 0.311 -0.877) 0.981 13.701 ( 0.947 0.947 -1.462) 1.983 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 2.222 1.762 14.261) 14.541 1.666 ( 6.944 2.514 6.892) 10.102 1.800 ( -2.975 -4.477 0.477) 5.397 2.170 ( -2.679 8.765 -11.793) 14.936 2.592 ( 4.353 2.165 11.238) 12.245 2.661 ( 4.013 -3.638 6.544) 8.495 2.874 ( 6.184 -2.351 4.568) 8.040 3.046 ( 3.792 3.710 8.052) 9.643 3.325 ( 3.187 2.457 5.327) 6.676 3.816 ( -11.327 -4.167 2.410) 12.308 4.295 ( 1.778 -0.580 -2.972) 3.511 4.476 ( -2.517 -1.392 -1.963) 3.482 4.622 ( -2.622 3.181 -3.055) 5.131 4.768 ( -2.352 -2.486 -5.719) 6.665 5.735 ( 1.140 1.422 -0.791) 1.987 5.833 ( -3.020 -0.091 0.517) 3.066 5.971 ( 1.170 0.134 -2.595) 2.850 6.070 ( 0.460 1.290 -3.413) 3.678 6.645 ( 0.402 -0.548 -0.014) 0.680 6.728 ( -2.812 -1.637 -1.202) 3.468 13.380 ( 0.502 0.140 2.995) 3.040 13.490 ( -2.052 -0.578 3.695) 4.266 13.679 ( 0.776 -0.075 -1.179) 1.413 13.714 ( 0.245 0.209 -1.684) 1.714 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 4.989 -0.026 9.611) 10.829 1.649 ( -4.963 -1.975 3.827) 6.571 1.902 ( 8.581 4.517 1.362) 9.792 2.067 ( -6.764 8.105 -5.945) 12.116 2.665 ( 2.855 -2.557 7.274) 8.222 2.703 ( -0.290 -4.285 6.349) 7.665 3.019 ( 6.289 -2.687 6.094) 9.160 3.089 ( -0.192 0.531 8.401) 8.420 3.420 ( 6.077 2.597 3.417) 7.440 3.589 ( -9.915 -0.286 2.286) 10.179 4.341 ( 2.572 -0.161 -1.880) 3.190 4.404 ( -3.535 -0.268 -1.206) 3.745 4.617 ( 1.927 1.589 -4.145) 4.840 4.689 ( -4.414 -0.766 -5.141) 6.819 5.753 ( 0.787 1.828 0.039) 1.990 5.779 ( -1.893 1.482 0.450) 2.446 6.014 ( 2.466 0.871 -3.323) 4.228 6.058 ( -1.511 1.341 -3.545) 4.080 6.657 ( 0.831 -1.001 -0.292) 1.333 6.682 ( -1.618 -1.096 -0.629) 2.053 13.403 ( 1.636 0.258 3.304) 3.696 13.444 ( -2.170 -0.019 3.521) 4.136 13.697 ( 0.841 -0.238 -1.461) 1.703 13.711 ( -0.485 -0.158 -1.644) 1.722 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 1.871 1.871 12.817) 13.087 1.712 ( -2.817 -2.817 5.180) 6.535 1.808 ( 8.971 8.971 5.653) 13.889 2.319 ( 3.517 3.517 -15.550) 16.326 2.560 ( -3.266 -3.266 9.817) 10.849 2.635 ( 0.033 0.033 6.096) 6.096 2.865 ( 1.835 1.835 5.399) 5.990 3.098 ( 1.055 1.055 8.637) 8.764 3.399 ( 4.364 4.364 3.703) 7.198 3.706 ( -5.893 -5.893 1.883) 8.544 4.301 ( 1.214 1.214 -2.001) 2.636 4.445 ( -1.967 -1.967 -1.396) 3.112 4.647 ( -0.424 -0.424 -3.354) 3.407 4.720 ( -1.998 -1.998 -6.087) 6.711 5.770 ( 1.534 1.534 -0.044) 2.170 5.824 ( -0.742 -0.742 0.994) 1.445 5.990 ( 2.038 2.038 -2.773) 4.000 6.099 ( 1.034 1.034 -3.386) 3.688 6.633 ( -0.496 -0.496 -0.020) 0.701 6.689 ( -1.924 -1.924 -0.785) 2.832 13.389 ( 0.759 0.759 3.194) 3.370 13.471 ( -1.149 -1.149 3.731) 4.070 13.681 ( 0.319 0.319 -1.557) 1.621 13.715 ( -0.224 -0.224 -1.811) 1.839 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 4.007 1.728 11.569) 12.365 1.641 ( -3.885 0.754 9.174) 9.991 2.031 ( 11.251 7.541 0.486) 13.553 2.248 ( -8.662 8.690 -6.858) 14.056 2.564 ( 2.343 -6.792 4.846) 8.666 2.612 ( -1.962 -4.306 3.570) 5.927 2.954 ( 6.111 -3.091 5.861) 9.014 3.072 ( -3.924 -2.571 6.938) 8.375 3.494 ( 4.438 4.079 2.033) 6.361 3.589 ( -4.966 0.391 1.392) 5.172 4.340 ( 2.328 0.127 -0.976) 2.528 4.393 ( -2.682 -0.879 -0.654) 2.898 4.644 ( 0.594 0.809 -4.093) 4.214 4.675 ( -2.160 -0.496 -5.153) 5.610 5.793 ( 0.795 1.662 0.596) 1.937 5.808 ( -0.716 1.033 0.984) 1.597 6.049 ( 3.051 2.538 -2.983) 4.964 6.098 ( -1.291 2.126 -3.239) 4.084 6.631 ( 0.492 -1.313 -0.172) 1.413 6.653 ( -1.467 -1.600 -0.446) 2.216 13.412 ( 1.369 0.556 3.412) 3.718 13.443 ( -1.502 -0.147 3.622) 3.924 13.692 ( 0.634 -0.183 -1.835) 1.950 13.706 ( -0.607 -0.390 -1.894) 2.026 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 2.873 2.873 12.268) 12.923 1.649 ( -0.608 -0.608 11.529) 11.561 2.208 ( 9.063 9.063 2.532) 13.065 2.384 ( -3.695 -3.695 14.008) 14.951 2.428 ( 1.480 1.480 -17.264) 17.391 2.521 ( -4.263 -4.263 -2.762) 6.632 2.920 ( 0.689 0.689 7.089) 7.155 2.987 ( -4.778 -4.778 6.323) 9.254 3.569 ( 2.680 2.680 0.513) 3.824 3.597 ( -0.067 -0.067 0.441) 0.451 4.349 ( 0.727 0.727 -0.161) 1.041 4.370 ( -1.209 -1.209 -0.050) 1.710 4.655 ( 0.461 0.461 -3.960) 4.014 4.665 ( -0.484 -0.484 -4.436) 4.488 5.817 ( 0.604 0.604 1.051) 1.354 5.821 ( 0.210 0.210 1.215) 1.251 6.106 ( 2.335 2.335 -2.915) 4.405 6.129 ( 0.356 0.356 -3.051) 3.092 6.612 ( -0.310 -0.310 -0.112) 0.452 6.622 ( -1.158 -1.158 -0.233) 1.654 13.425 ( 0.656 0.656 3.581) 3.699 13.437 ( -0.436 -0.436 3.680) 3.732 13.691 ( 0.118 0.118 -2.155) 2.161 13.697 ( -0.400 -0.400 -2.149) 2.222 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.000 0.000 -0.335) 0.335 1.652 ( 0.000 0.000 -0.335) 0.335 1.849 ( 0.000 0.000 -3.249) 3.249 1.849 ( 0.000 0.000 -3.249) 3.249 2.562 ( 0.000 0.000 2.379) 2.379 2.872 ( 0.000 0.000 5.342) 5.342 2.872 ( 0.000 0.000 5.342) 5.342 2.956 ( 0.000 0.000 28.280) 28.280 3.408 ( 0.000 0.000 6.550) 6.550 4.180 ( 0.000 0.000 -4.910) 4.910 4.180 ( 0.000 0.000 -4.910) 4.910 4.468 ( 0.000 0.000 -6.788) 6.788 4.694 ( 0.000 0.000 -0.653) 0.653 4.694 ( 0.000 0.000 -0.653) 0.653 5.634 ( 0.000 0.000 -2.239) 2.239 5.898 ( 0.000 0.000 -2.984) 2.984 5.998 ( 0.000 0.000 0.405) 0.405 5.998 ( 0.000 0.000 0.405) 0.405 6.636 ( 0.000 0.000 0.043) 0.043 6.789 ( 0.000 0.000 -3.871) 3.871 13.427 ( 0.000 0.000 1.148) 1.148 13.632 ( 0.000 0.000 2.356) 2.356 13.647 ( 0.000 0.000 -0.675) 0.675 13.647 ( 0.000 0.000 -0.675) 0.675 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 1.236 0.000 -0.539) 1.348 1.676 ( 1.984 0.000 1.611) 2.556 1.840 ( -0.714 0.000 -4.296) 4.355 1.864 ( 1.289 0.000 -0.228) 1.309 2.623 ( 5.482 0.000 1.964) 5.823 2.828 ( -1.362 0.000 12.630) 12.703 2.920 ( 4.274 0.000 5.343) 6.843 3.055 ( 6.462 0.000 17.644) 18.790 3.406 ( -0.157 0.000 6.168) 6.170 4.097 ( -8.018 0.000 -3.120) 8.603 4.193 ( 1.253 0.000 -4.602) 4.769 4.446 ( -0.396 0.000 -5.342) 5.357 4.641 ( -4.719 0.000 -0.407) 4.737 4.716 ( 0.617 0.000 -3.241) 3.300 5.655 ( 1.815 0.000 -1.826) 2.574 5.892 ( -0.864 0.000 -1.610) 1.827 5.965 ( -2.594 0.000 -0.188) 2.601 6.002 ( 0.287 0.000 -0.530) 0.602 6.640 ( 0.302 0.000 -0.037) 0.304 6.763 ( -2.252 0.000 -3.125) 3.852 13.424 ( -0.117 0.000 1.485) 1.489 13.602 ( -1.940 0.000 2.034) 2.811 13.650 ( 0.348 0.000 -0.766) 0.841 13.667 ( 1.012 0.000 -0.619) 1.187 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 1.239 0.000 -1.111) 1.664 1.715 ( 1.340 0.000 9.433) 9.528 1.833 ( 0.529 0.000 -7.613) 7.632 1.893 ( 1.204 0.000 3.191) 3.410 2.761 ( 6.475 0.000 3.516) 7.368 2.842 ( 2.567 0.000 10.571) 10.878 3.034 ( 6.434 0.000 5.408) 8.405 3.182 ( 5.040 0.000 11.514) 12.569 3.410 ( 0.842 0.000 4.970) 5.041 3.875 ( -12.138 0.000 -0.819) 12.166 4.230 ( 2.294 0.000 -3.864) 4.494 4.467 ( 1.870 0.000 -4.137) 4.540 4.519 ( -6.333 0.000 0.144) 6.334 4.685 ( -3.609 0.000 -5.330) 6.437 5.697 ( 1.925 0.000 -0.936) 2.140 5.840 ( -3.857 0.000 0.362) 3.874 5.936 ( 0.228 0.000 -1.175) 1.197 6.004 ( -0.202 0.000 -1.632) 1.644 6.648 ( 0.428 0.000 -0.296) 0.520 6.712 ( -2.287 0.000 -1.871) 2.955 13.429 ( 0.731 0.000 1.968) 2.099 13.556 ( -2.443 0.000 2.207) 3.292 13.660 ( 0.587 0.000 -0.997) 1.157 13.682 ( 0.366 0.000 -1.197) 1.251 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 0.713 0.000 2.287) 2.395 1.725 ( -0.237 0.000 8.759) 8.762 1.866 ( 2.129 0.000 -3.883) 4.429 1.900 ( -0.762 0.000 1.695) 1.858 2.862 ( 3.333 0.000 7.571) 8.273 2.893 ( 0.803 0.000 7.422) 7.465 3.179 ( 6.338 0.000 5.304) 8.265 3.244 ( 0.377 0.000 7.436) 7.446 3.460 ( 4.659 0.000 2.863) 5.468 3.626 ( -10.785 0.000 0.677) 10.807 4.293 ( 3.866 0.000 -2.607) 4.663 4.392 ( -5.470 0.000 -0.844) 5.534 4.514 ( 2.667 0.000 -3.603) 4.483 4.590 ( -4.591 0.000 -5.081) 6.847 5.730 ( 1.332 0.000 -0.014) 1.332 5.767 ( -2.591 0.000 0.396) 2.621 5.959 ( 1.595 0.000 -1.260) 2.032 5.990 ( -1.186 0.000 -1.682) 2.058 6.658 ( 0.551 0.000 -0.668) 0.866 6.675 ( -1.213 0.000 -1.107) 1.642 13.456 ( 1.845 0.000 2.173) 2.850 13.503 ( -2.481 0.000 2.219) 3.329 13.673 ( 0.589 0.000 -1.246) 1.378 13.683 ( -0.257 0.000 -1.365) 1.389 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -0.066 -0.066 1.480) 1.483 1.719 ( 2.552 2.552 0.752) 3.686 1.831 ( -0.096 -0.096 2.422) 2.426 1.903 ( 2.535 2.535 -5.981) 6.974 2.659 ( 3.458 3.458 2.324) 5.414 2.847 ( 0.276 0.276 14.375) 14.380 2.897 ( 1.169 1.169 5.749) 5.982 3.135 ( 5.330 5.330 12.894) 14.935 3.408 ( 0.309 0.309 5.755) 5.772 4.029 ( -7.024 -7.024 -2.094) 10.151 4.192 ( 0.763 0.763 -4.068) 4.209 4.439 ( 0.071 0.071 -4.015) 4.016 4.651 ( -1.754 -1.754 -1.420) 2.858 4.680 ( -1.635 -1.635 -4.194) 4.789 5.676 ( 1.878 1.878 -1.432) 3.017 5.882 ( -0.889 -0.889 -0.622) 1.403 5.954 ( -1.444 -1.444 -0.383) 2.078 6.002 ( 0.520 0.520 -1.416) 1.596 6.640 ( 0.038 0.038 -0.091) 0.106 6.741 ( -1.860 -1.860 -2.571) 3.678 13.424 ( 0.057 0.057 1.715) 1.717 13.588 ( -1.290 -1.290 2.241) 2.890 13.649 ( 0.074 0.074 -0.900) 0.906 13.676 ( 0.546 0.546 -0.968) 1.238 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.930 -0.465 4.175) 4.623 1.765 ( 1.195 3.441 4.382) 5.698 1.842 ( 1.438 0.640 0.332) 1.609 1.944 ( 1.030 3.948 -5.622) 6.947 2.753 ( 4.737 -0.780 4.253) 6.414 2.847 ( 0.736 0.319 11.466) 11.494 2.983 ( 5.992 -2.825 6.253) 9.109 3.230 ( 3.199 2.890 9.117) 10.085 3.424 ( 1.427 1.364 4.443) 4.862 3.832 ( -10.770 -4.094 -0.743) 11.546 4.230 ( 2.666 0.350 -3.299) 4.256 4.446 ( -0.270 -0.698 -1.551) 1.722 4.562 ( -4.197 2.239 -2.802) 5.521 4.651 ( -2.601 -2.910 -5.227) 6.524 5.721 ( 2.035 2.047 -0.617) 2.952 5.845 ( -2.688 0.400 0.618) 2.787 5.936 ( 0.480 0.025 -1.048) 1.153 6.014 ( 0.223 1.004 -2.062) 2.304 6.642 ( 0.139 -0.535 -0.292) 0.626 6.698 ( -1.968 -1.190 -1.611) 2.808 13.432 ( 0.840 0.313 2.059) 2.245 13.551 ( -2.114 -0.433 2.332) 3.177 13.655 ( 0.508 -0.367 -1.121) 1.284 13.683 ( 0.084 0.025 -1.353) 1.356 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 2.373 1.031 6.093) 6.619 1.759 ( -1.381 2.779 7.283) 7.916 1.892 ( 2.823 2.232 -3.233) 4.838 1.940 ( -1.445 3.522 -3.547) 5.203 2.831 ( 2.625 -3.003 7.838) 8.794 2.862 ( -0.149 -2.749 9.091) 9.499 3.134 ( 7.588 -3.380 5.143) 9.770 3.246 ( -2.230 -0.629 6.534) 6.933 3.478 ( 4.111 1.672 2.335) 5.015 3.615 ( -9.054 -0.847 0.378) 9.102 4.300 ( 4.012 0.612 -2.197) 4.614 4.392 ( -4.353 0.038 -0.424) 4.373 4.532 ( 1.048 1.296 -4.132) 4.455 4.581 ( -3.366 -0.679 -4.849) 5.941 5.756 ( 1.434 2.235 0.186) 2.662 5.791 ( -2.125 1.919 0.617) 2.928 5.967 ( 1.993 0.888 -1.380) 2.582 6.004 ( -1.241 1.318 -1.864) 2.598 6.648 ( 0.496 -0.890 -0.608) 1.186 6.665 ( -1.174 -0.903 -0.984) 1.778 13.460 ( 1.802 0.347 2.223) 2.883 13.504 ( -2.297 0.096 2.290) 3.245 13.668 ( 0.636 -0.481 -1.338) 1.558 13.679 ( -0.420 -0.332 -1.453) 1.549 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 2.605 2.605 7.498) 8.354 1.848 ( 0.542 0.542 7.337) 7.377 1.854 ( 4.118 4.118 -2.084) 6.185 2.020 ( 2.486 2.486 -11.363) 11.895 2.736 ( -0.445 -0.445 7.213) 7.240 2.832 ( -1.950 -1.950 12.192) 12.500 2.975 ( 2.355 2.355 5.438) 6.377 3.262 ( -0.365 -0.365 6.990) 7.009 3.464 ( 2.405 2.405 2.750) 4.374 3.717 ( -6.155 -6.155 -0.669) 8.731 4.257 ( 2.266 2.266 -2.325) 3.959 4.434 ( -1.001 -1.001 0.089) 1.419 4.584 ( -1.038 -1.038 -2.785) 3.148 4.587 ( -1.667 -1.667 -6.611) 7.019 5.769 ( 2.215 2.215 0.021) 3.133 5.846 ( -0.469 -0.469 1.121) 1.302 5.950 ( 1.713 1.713 -1.292) 2.746 6.039 ( 1.007 1.007 -2.470) 2.851 6.629 ( -0.571 -0.571 -0.328) 0.872 6.668 ( -1.478 -1.478 -1.110) 2.367 13.445 ( 0.947 0.947 2.222) 2.594 13.535 ( -1.111 -1.111 2.524) 2.973 13.650 ( -0.008 -0.008 -1.443) 1.444 13.680 ( -0.366 -0.366 -1.559) 1.643 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 3.594 3.087 8.758) 9.958 1.826 ( -2.127 2.964 8.216) 8.990 1.956 ( 4.624 4.012 -6.277) 8.768 2.028 ( -1.785 4.384 -10.722) 11.721 2.745 ( 1.250 -4.735 9.998) 11.133 2.784 ( -2.302 -4.545 11.344) 12.435 3.067 ( 6.103 -2.376 5.100) 8.301 3.200 ( -5.467 -3.787 5.294) 8.500 3.524 ( 3.233 2.486 0.988) 4.197 3.602 ( -4.503 -0.256 0.018) 4.510 4.318 ( 3.366 1.057 -1.329) 3.770 4.389 ( -3.126 -0.482 -0.038) 3.163 4.557 ( -0.068 1.077 -4.564) 4.690 4.571 ( -0.985 -0.146 -4.301) 4.415 5.806 ( 1.319 2.126 0.613) 2.576 5.829 ( -0.993 1.377 1.033) 1.988 6.001 ( 2.642 2.415 -1.736) 3.978 6.042 ( -0.941 2.071 -2.246) 3.197 6.624 ( 0.273 -1.175 -0.462) 1.292 6.640 ( -1.145 -1.345 -0.718) 1.907 13.471 ( 1.548 0.729 2.365) 2.919 13.506 ( -1.639 0.031 2.499) 2.988 13.656 ( 0.508 -0.557 -1.630) 1.796 13.669 ( -0.644 -0.649 -1.651) 1.888 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 2.715 2.715 9.317) 10.077 1.860 ( 0.047 0.047 8.918) 8.918 2.052 ( 4.335 4.335 -11.829) 13.323 2.094 ( 0.960 0.960 -14.751) 14.814 2.665 ( -1.830 -1.830 13.206) 13.457 2.690 ( -3.696 -3.696 13.075) 14.081 3.051 ( 0.984 0.984 5.621) 5.790 3.108 ( -4.193 -4.193 5.228) 7.905 3.572 ( 1.920 1.920 -0.134) 2.718 3.598 ( -0.508 -0.508 -0.301) 0.780 4.342 ( 1.244 1.244 -0.670) 1.883 4.369 ( -1.278 -1.278 -0.231) 1.822 4.573 ( 0.374 0.374 -4.304) 4.336 4.574 ( 0.292 0.292 -3.758) 3.781 5.837 ( 0.857 0.857 0.892) 1.505 5.844 ( 0.137 0.137 1.055) 1.072 6.055 ( 2.130 2.130 -2.070) 3.655 6.073 ( 0.499 0.499 -2.305) 2.411 6.607 ( -0.318 -0.318 -0.364) 0.579 6.614 ( -0.955 -0.955 -0.468) 1.429 13.489 ( 0.836 0.836 2.575) 2.834 13.502 ( -0.416 -0.416 2.680) 2.743 13.649 ( -0.039 -0.039 -1.918) 1.919 13.655 ( -0.574 -0.574 -1.873) 2.042 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 -9.732) 9.732 1.467 ( 0.000 0.000 -9.732) 9.732 1.939 ( 0.000 0.000 5.034) 5.034 1.939 ( 0.000 0.000 5.034) 5.034 2.594 ( 0.000 0.000 0.839) 0.839 2.970 ( 0.000 0.000 3.930) 3.930 2.970 ( 0.000 0.000 3.930) 3.930 3.402 ( 0.000 0.000 11.308) 11.308 3.581 ( 0.000 0.000 14.689) 14.689 4.091 ( 0.000 0.000 -3.442) 3.442 4.091 ( 0.000 0.000 -3.442) 3.442 4.287 ( 0.000 0.000 -11.141) 11.141 4.686 ( 0.000 0.000 -0.199) 0.199 4.686 ( 0.000 0.000 -0.199) 0.199 5.597 ( 0.000 0.000 -1.310) 1.310 5.852 ( 0.000 0.000 -1.530) 1.530 6.003 ( 0.000 0.000 0.092) 0.092 6.003 ( 0.000 0.000 0.092) 0.092 6.635 ( 0.000 0.000 -0.194) 0.194 6.726 ( 0.000 0.000 -2.203) 2.203 13.445 ( 0.000 0.000 0.642) 0.642 13.635 ( 0.000 0.000 -0.454) 0.454 13.635 ( 0.000 0.000 -0.454) 0.454 13.667 ( 0.000 0.000 1.134) 1.134 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 4.286 0.000 -8.298) 9.340 1.531 ( 5.644 0.000 -7.471) 9.363 1.934 ( -0.430 0.000 5.361) 5.379 1.949 ( 0.803 0.000 4.212) 4.287 2.649 ( 5.173 0.000 0.733) 5.225 2.992 ( 1.885 0.000 5.278) 5.604 3.019 ( 4.330 0.000 3.886) 5.818 3.394 ( -0.619 0.000 10.179) 10.198 3.558 ( -1.962 0.000 11.751) 11.914 4.017 ( -6.970 0.000 -5.012) 8.585 4.115 ( 2.030 0.000 -2.673) 3.356 4.311 ( 2.403 0.000 -7.431) 7.810 4.639 ( -4.194 0.000 0.094) 4.195 4.668 ( -1.987 0.000 -1.603) 2.553 5.625 ( 2.426 0.000 -1.043) 2.641 5.864 ( 0.870 0.000 -1.000) 1.325 5.962 ( -3.396 0.000 -0.088) 3.398 5.997 ( -0.447 0.000 -0.066) 0.451 6.637 ( 0.175 0.000 -0.231) 0.290 6.711 ( -1.303 0.000 -1.810) 2.231 13.447 ( 0.237 0.000 0.774) 0.809 13.622 ( -1.225 0.000 0.170) 1.237 13.637 ( 0.220 0.000 -0.499) 0.545 13.665 ( -0.070 0.000 0.338) 0.345 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 5.872 0.000 -4.572) 7.442 1.674 ( 7.279 0.000 -3.111) 7.916 1.918 ( -1.232 0.000 5.952) 6.078 1.961 ( 0.075 0.000 2.638) 2.639 2.797 ( 8.376 0.000 0.801) 8.415 3.038 ( 2.122 0.000 7.704) 7.991 3.134 ( 6.230 0.000 3.800) 7.297 3.382 ( -0.609 0.000 6.890) 6.917 3.515 ( -1.690 0.000 6.419) 6.638 3.827 ( -10.324 0.000 -4.106) 11.111 4.168 ( 3.037 0.000 -1.909) 3.587 4.370 ( 2.379 0.000 -4.737) 5.301 4.532 ( -5.326 0.000 0.868) 5.396 4.598 ( -4.392 0.000 -3.161) 5.411 5.683 ( 2.710 0.000 -0.483) 2.753 5.846 ( -3.540 0.000 0.261) 3.549 5.919 ( 0.695 0.000 -0.512) 0.863 5.986 ( -0.584 0.000 -0.349) 0.680 6.641 ( 0.170 0.000 -0.363) 0.401 6.680 ( -1.489 0.000 -1.141) 1.876 13.459 ( 0.949 0.000 0.961) 1.350 13.585 ( -2.254 0.000 0.758) 2.378 13.643 ( 0.381 0.000 -0.624) 0.731 13.664 ( -0.089 0.000 -0.536) 0.543 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 4.853 0.000 -0.344) 4.866 1.793 ( 2.129 0.000 -0.209) 2.139 1.894 ( 0.298 0.000 4.839) 4.848 1.941 ( -2.200 0.000 2.293) 3.178 2.967 ( 6.940 0.000 3.211) 7.646 3.055 ( -1.253 0.000 7.367) 7.473 3.264 ( 5.825 0.000 2.933) 6.521 3.354 ( -2.516 0.000 3.424) 4.249 3.510 ( 1.962 0.000 2.181) 2.934 3.621 ( -8.414 0.000 -1.161) 8.493 4.248 ( 4.637 0.000 -1.692) 4.936 4.354 ( -4.559 0.000 -2.696) 5.296 4.470 ( 0.408 0.000 -0.645) 0.763 4.511 ( -3.269 0.000 -2.667) 4.219 5.730 ( 1.876 0.000 0.028) 1.876 5.774 ( -2.709 0.000 0.244) 2.720 5.947 ( 1.447 0.000 -0.092) 1.449 5.972 ( -0.882 0.000 -0.314) 0.936 6.645 ( 0.260 0.000 -0.544) 0.603 6.655 ( -0.815 0.000 -0.746) 1.105 13.488 ( 1.863 0.000 0.999) 2.114 13.534 ( -2.430 0.000 0.931) 2.603 13.652 ( 0.428 0.000 -0.770) 0.881 13.660 ( -0.301 0.000 -0.808) 0.862 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 3.491 3.491 -9.029) 10.290 1.587 ( 4.943 4.943 -3.746) 7.931 1.937 ( 0.280 0.280 4.695) 4.712 1.955 ( 0.325 0.325 3.961) 3.987 2.690 ( 3.863 3.863 0.809) 5.523 3.004 ( 1.481 1.481 4.287) 4.771 3.052 ( 2.584 2.584 6.475) 7.435 3.392 ( -0.159 -0.159 8.867) 8.870 3.540 ( -1.413 -1.413 9.204) 9.418 3.960 ( -6.071 -6.071 -4.760) 9.817 4.119 ( 1.389 1.389 -2.873) 3.480 4.341 ( 2.499 2.499 -5.096) 6.201 4.620 ( -3.049 -3.049 -1.732) 4.647 4.629 ( -2.292 -2.292 -0.697) 3.315 5.653 ( 2.429 2.429 -0.814) 3.530 5.870 ( 0.464 0.464 -0.451) 0.796 5.950 ( -1.730 -1.730 -0.065) 2.447 5.984 ( -0.404 -0.404 -0.500) 0.760 6.636 ( -0.055 -0.055 -0.257) 0.269 6.698 ( -1.142 -1.142 -1.516) 2.215 13.450 ( 0.306 0.306 0.867) 0.968 13.616 ( -0.903 -0.903 0.586) 1.405 13.633 ( -0.089 -0.089 -0.578) 0.592 13.664 ( -0.062 -0.062 -0.163) 0.185 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 5.193 2.072 -6.626) 8.670 1.715 ( 6.611 3.584 0.260) 7.525 1.930 ( -1.397 0.968 4.557) 4.864 1.962 ( 0.246 -0.073 2.369) 2.383 2.805 ( 6.872 0.876 1.309) 7.050 3.044 ( 1.721 0.813 6.817) 7.078 3.118 ( 3.857 -1.440 6.432) 7.637 3.385 ( -0.700 0.085 5.657) 5.701 3.512 ( -1.008 -0.222 4.624) 4.737 3.788 ( -9.409 -3.802 -3.591) 10.765 4.172 ( 3.404 0.797 -2.150) 4.104 4.394 ( 1.964 2.024 -3.220) 4.281 4.523 ( -5.105 -1.200 -0.917) 5.324 4.576 ( -3.201 -1.792 -2.247) 4.302 5.711 ( 2.735 2.469 -0.321) 3.698 5.856 ( -2.426 0.853 0.481) 2.616 5.924 ( 0.513 0.243 -0.320) 0.652 5.986 ( 0.157 0.212 -0.822) 0.864 6.635 ( -0.072 -0.542 -0.361) 0.655 6.670 ( -1.326 -0.824 -0.992) 1.849 13.463 ( 0.998 0.417 0.997) 1.471 13.583 ( -2.049 -0.187 0.878) 2.237 13.637 ( 0.346 -0.572 -0.651) 0.933 13.662 ( -0.202 -0.213 -0.697) 0.756 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 4.852 1.231 -2.552) 5.619 1.820 ( 1.044 2.378 0.407) 2.629 1.899 ( 0.546 0.462 3.789) 3.856 1.948 ( -1.883 0.787 2.734) 3.411 2.952 ( 6.352 -1.417 3.992) 7.635 3.045 ( -2.165 -1.049 7.919) 8.276 3.223 ( 6.034 -3.388 3.472) 7.742 3.341 ( -4.184 -1.714 2.757) 5.296 3.516 ( 1.959 0.601 1.409) 2.487 3.607 ( -6.904 -0.943 -0.977) 7.036 4.258 ( 4.819 0.983 -1.746) 5.219 4.368 ( -4.993 0.990 -2.077) 5.498 4.469 ( 0.934 0.080 -1.457) 1.733 4.511 ( -2.675 -0.022 -2.157) 3.436 5.759 ( 1.932 2.523 0.139) 3.181 5.801 ( -2.317 2.267 0.378) 3.263 5.953 ( 1.677 0.581 -0.220) 1.788 5.980 ( -0.798 0.854 -0.580) 1.305 6.636 ( 0.255 -0.793 -0.503) 0.974 6.647 ( -0.841 -0.715 -0.667) 1.290 13.492 ( 1.824 0.415 1.018) 2.129 13.536 ( -2.286 0.216 0.969) 2.493 13.646 ( 0.484 -0.596 -0.781) 1.095 13.655 ( -0.416 -0.442 -0.849) 1.044 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 3.653 3.653 -7.870) 9.414 1.810 ( 5.125 5.125 4.129) 8.342 1.930 ( -1.531 -1.531 -0.792) 2.306 1.970 ( 1.008 1.008 4.209) 4.444 2.839 ( 2.490 2.490 2.944) 4.590 3.074 ( -2.010 -2.010 10.459) 10.838 3.080 ( 1.959 1.959 4.532) 5.312 3.368 ( -2.371 -2.371 3.324) 4.722 3.511 ( 0.329 0.329 1.799) 1.858 3.684 ( -5.191 -5.191 -2.296) 7.692 4.212 ( 2.887 2.887 -1.955) 4.526 4.433 ( 0.711 0.711 -0.985) 1.408 4.477 ( -2.295 -2.295 -3.169) 4.536 4.540 ( -1.515 -1.515 -1.510) 2.621 5.770 ( 2.736 2.736 0.045) 3.869 5.867 ( -0.316 -0.316 0.868) 0.977 5.934 ( 1.371 1.371 -0.406) 1.982 6.001 ( 0.962 0.962 -1.291) 1.876 6.621 ( -0.615 -0.615 -0.363) 0.943 6.649 ( -1.108 -1.108 -0.706) 1.719 13.478 ( 1.037 1.037 1.049) 1.802 13.572 ( -0.987 -0.987 1.147) 1.807 13.626 ( -0.232 -0.232 -0.876) 0.935 13.655 ( -0.494 -0.494 -0.876) 1.120 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 3.988 2.050 -6.357) 7.779 1.868 ( -2.792 1.232 -3.060) 4.322 1.920 ( 3.599 2.154 4.189) 5.928 1.975 ( -1.067 1.567 4.181) 4.591 2.912 ( 4.300 -2.106 5.812) 7.531 3.004 ( -4.117 -3.065 9.177) 10.515 3.157 ( 4.833 -2.127 3.660) 6.425 3.275 ( -5.894 -4.225 2.053) 7.537 3.536 ( 2.164 1.368 0.342) 2.583 3.595 ( -3.379 -0.229 -0.549) 3.431 4.286 ( 4.040 1.520 -1.691) 4.635 4.375 ( -4.335 -0.521 -1.542) 4.631 4.483 ( 1.347 1.258 -1.973) 2.700 4.511 ( -1.285 0.151 -1.788) 2.207 5.816 ( 1.718 2.427 0.389) 2.999 5.847 ( -1.294 1.568 0.666) 2.140 5.978 ( 2.221 1.965 -0.656) 3.038 6.009 ( -0.509 1.748 -1.038) 2.096 6.615 ( 0.144 -1.038 -0.396) 1.120 6.627 ( -0.916 -1.121 -0.505) 1.533 13.506 ( 1.626 0.866 1.074) 2.132 13.542 ( -1.734 0.284 1.125) 2.086 13.629 ( 0.473 -0.850 -0.912) 1.333 13.642 ( -0.660 -0.798 -0.919) 1.384 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 1.941 1.941 -8.370) 8.808 1.867 ( -0.958 -0.958 -7.485) 7.607 1.976 ( 2.334 2.334 5.060) 6.042 1.999 ( 0.295 0.295 4.668) 4.687 2.886 ( 0.175 0.175 7.805) 7.809 2.927 ( -3.496 -3.496 9.135) 10.387 3.145 ( 0.883 0.883 3.694) 3.899 3.190 ( -3.362 -3.362 2.840) 5.538 3.568 ( 1.408 1.408 -0.261) 2.008 3.589 ( -0.571 -0.571 -0.444) 0.921 4.318 ( 1.548 1.548 -1.597) 2.709 4.351 ( -1.564 -1.564 -1.553) 2.703 4.509 ( 0.912 0.912 -1.805) 2.218 4.517 ( 0.145 0.145 -1.773) 1.785 5.851 ( 0.972 0.972 0.513) 1.467 5.861 ( -0.011 -0.011 0.612) 0.612 6.024 ( 1.874 1.874 -0.955) 2.818 6.038 ( 0.617 0.617 -1.119) 1.419 6.599 ( -0.300 -0.300 -0.316) 0.529 6.605 ( -0.802 -0.802 -0.362) 1.191 13.527 ( 1.039 1.039 1.206) 1.901 13.543 ( -0.362 -0.362 1.336) 1.431 13.617 ( -0.146 -0.146 -1.136) 1.155 13.625 ( -0.749 -0.749 -1.034) 1.480 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 -0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.704 ( 0.000 0.000 0.000) 0.000 13.452 ( 0.000 0.000 0.000) 0.000 13.630 ( 0.000 0.000 0.000) 0.000 13.630 ( 0.000 0.000 0.000) 0.000 13.678 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 296 (62/70) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 5.615 0.000 0.000) 5.615 1.452 ( 7.986 0.000 0.000) 7.986 1.991 ( 0.022 0.000 0.000) 0.022 1.991 ( -0.136 0.000 0.000) 0.136 2.656 ( 5.091 0.000 0.000) 5.091 3.048 ( 3.096 0.000 0.000) 3.096 3.060 ( 4.205 0.000 0.000) 4.205 3.470 ( -0.999 0.000 0.000) 0.999 3.784 ( -5.870 0.000 -0.000) 5.870 3.904 ( -8.145 0.000 0.000) 8.145 4.091 ( 2.705 0.000 0.000) 2.705 4.212 ( 6.001 0.000 0.000) 6.001 4.642 ( -3.712 0.000 0.000) 3.712 4.650 ( -3.227 0.000 0.000) 3.227 5.614 ( 2.668 0.000 0.000) 2.668 5.854 ( 1.385 0.000 0.000) 1.385 5.962 ( -3.568 0.000 0.000) 3.568 5.997 ( -0.548 0.000 0.000) 0.548 6.633 ( 0.142 0.000 0.000) 0.142 6.693 ( -0.980 0.000 0.000) 0.980 13.455 ( 0.336 0.000 0.000) 0.336 13.622 ( -0.835 0.000 0.000) 0.835 13.632 ( 0.176 0.000 0.000) 0.176 13.670 ( -0.609 0.000 0.000) 0.609 ======================= Grid point 298 (63/70) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 7.884 0.000 0.000) 7.884 1.649 ( 9.683 0.000 0.000) 9.683 1.975 ( -1.558 0.000 0.000) 1.558 1.991 ( -0.118 0.000 0.000) 0.118 2.804 ( 8.674 0.000 0.000) 8.674 3.123 ( 3.348 0.000 0.000) 3.348 3.171 ( 5.970 0.000 0.000) 5.970 3.443 ( -1.597 0.000 0.000) 1.597 3.640 ( -7.159 0.000 -0.000) 7.159 3.737 ( -7.619 0.000 0.000) 7.619 4.152 ( 3.170 0.000 0.000) 3.170 4.314 ( 3.224 0.000 0.000) 3.224 4.551 ( -4.358 0.000 0.000) 4.358 4.556 ( -5.294 0.000 0.000) 5.294 5.678 ( 2.998 0.000 0.000) 2.998 5.849 ( -3.469 0.000 0.000) 3.469 5.914 ( 1.048 0.000 0.000) 1.048 5.984 ( -0.653 0.000 0.000) 0.653 6.636 ( 0.096 0.000 0.000) 0.096 6.668 ( -1.224 0.000 0.000) 1.224 13.468 ( 1.001 0.000 0.000) 1.001 13.591 ( -2.058 0.000 0.000) 2.058 13.637 ( 0.307 0.000 0.000) 0.307 13.659 ( -0.400 0.000 0.000) 0.400 ======================= Grid point 300 (64/70) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 6.646 0.000 0.000) 6.646 1.798 ( 2.414 0.000 0.000) 2.414 1.939 ( -0.427 0.000 0.000) 0.427 1.974 ( -1.797 0.000 0.000) 1.797 2.998 ( 9.233 0.000 0.000) 9.233 3.141 ( -2.961 0.000 0.000) 2.961 3.292 ( 5.246 0.000 0.000) 5.246 3.388 ( -3.942 0.000 0.000) 3.942 3.541 ( -0.825 0.000 0.000) 0.825 3.597 ( -5.315 0.000 0.000) 5.315 4.230 ( 4.376 0.000 0.000) 4.376 4.320 ( -3.025 0.000 0.000) 3.025 4.471 ( -1.668 0.000 0.000) 1.668 4.480 ( -2.097 0.000 0.000) 2.097 5.730 ( 2.061 0.000 0.000) 2.061 5.777 ( -2.744 0.000 0.000) 2.744 5.947 ( 1.463 0.000 0.000) 1.463 5.970 ( -0.753 0.000 0.000) 0.753 6.638 ( 0.187 0.000 0.000) 0.187 6.647 ( -0.706 0.000 0.000) 0.706 13.498 ( 1.839 0.000 0.000) 1.839 13.543 ( -2.365 0.000 0.000) 2.365 13.644 ( 0.370 0.000 0.000) 0.370 13.652 ( -0.351 0.000 0.000) 0.351 ======================= Grid point 310 (65/70) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 3.855 3.855 0.000) 5.452 1.546 ( 7.436 7.436 0.000) 10.516 1.985 ( 0.104 0.104 0.000) 0.148 1.997 ( -0.283 -0.283 0.000) 0.400 2.697 ( 3.929 3.929 0.000) 5.556 3.050 ( 1.651 1.651 0.000) 2.335 3.118 ( 3.733 3.733 0.000) 5.280 3.464 ( -0.590 -0.590 0.000) 0.834 3.713 ( -5.421 -5.421 -0.000) 7.666 3.863 ( -5.178 -5.178 0.000) 7.323 4.088 ( 1.635 1.635 0.000) 2.313 4.279 ( 4.366 4.366 0.000) 6.174 4.604 ( -3.435 -3.435 0.000) 4.858 4.622 ( -2.504 -2.504 0.000) 3.541 5.645 ( 2.634 2.634 0.000) 3.726 5.866 ( 0.978 0.978 0.000) 1.383 5.950 ( -1.768 -1.768 0.000) 2.500 5.979 ( -0.715 -0.715 0.000) 1.011 6.633 ( -0.079 -0.079 0.000) 0.112 6.683 ( -0.897 -0.897 0.000) 1.268 13.458 ( 0.375 0.375 0.000) 0.530 13.620 ( -0.603 -0.603 0.000) 0.852 13.627 ( -0.147 -0.147 0.000) 0.208 13.664 ( -0.451 -0.451 0.000) 0.637 ======================= Grid point 312 (66/70) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 6.855 1.055 0.000) 6.935 1.722 ( 8.318 5.685 0.000) 10.075 1.969 ( -2.277 -1.010 0.000) 2.491 1.994 ( 0.374 0.506 0.000) 0.629 2.817 ( 7.377 1.351 0.000) 7.500 3.112 ( 3.646 -0.166 0.000) 3.649 3.192 ( 3.021 1.115 0.000) 3.220 3.442 ( -1.834 -0.424 0.000) 1.883 3.592 ( -5.481 -3.532 0.000) 6.520 3.720 ( -7.229 -2.281 0.000) 7.580 4.150 ( 3.751 0.589 0.000) 3.797 4.354 ( 2.266 3.048 0.000) 3.799 4.516 ( -4.472 -2.543 0.000) 5.145 4.554 ( -3.626 -0.869 0.000) 3.729 5.708 ( 2.993 2.614 0.000) 3.974 5.862 ( -2.425 1.076 0.000) 2.653 5.921 ( 0.726 0.412 0.000) 0.835 5.978 ( 0.160 -0.242 0.000) 0.290 6.630 ( -0.128 -0.535 0.000) 0.550 6.660 ( -1.113 -0.698 0.000) 1.314 13.473 ( 1.030 0.441 0.000) 1.121 13.591 ( -1.937 -0.054 0.000) 1.938 13.630 ( 0.290 -0.628 0.000) 0.691 13.655 ( -0.400 -0.345 0.000) 0.528 ======================= Grid point 314 (67/70) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 6.821 -0.403 0.000) 6.833 1.826 ( -1.163 1.776 0.000) 2.122 1.936 ( 1.576 0.120 0.000) 1.580 1.986 ( -1.478 1.189 0.000) 1.897 2.991 ( 8.685 -0.718 0.000) 8.715 3.136 ( -3.438 -0.575 0.000) 3.486 3.260 ( 4.428 -2.773 0.000) 5.225 3.365 ( -5.128 -2.426 0.000) 5.672 3.532 ( 0.456 -0.307 0.000) 0.550 3.592 ( -4.726 -0.386 0.000) 4.742 4.239 ( 4.746 0.872 0.000) 4.825 4.339 ( -4.028 1.344 0.000) 4.246 4.460 ( 0.024 -0.385 0.000) 0.385 4.489 ( -2.347 0.366 0.000) 2.375 5.761 ( 2.104 2.627 0.000) 3.365 5.805 ( -2.391 2.403 0.000) 3.390 5.951 ( 1.577 0.431 0.000) 1.635 5.975 ( -0.581 0.596 0.000) 0.832 6.630 ( 0.198 -0.749 0.000) 0.774 6.640 ( -0.750 -0.648 0.000) 0.991 13.502 ( 1.800 0.428 0.000) 1.851 13.546 ( -2.239 0.252 0.000) 2.253 13.638 ( 0.420 -0.606 0.000) 0.737 13.647 ( -0.429 -0.469 0.000) 0.636 ======================= Grid point 326 (68/70) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 3.803 3.803 0.000) 5.378 1.853 ( 6.201 6.201 0.000) 8.770 1.924 ( -3.172 -3.172 0.000) 4.485 2.013 ( 0.996 0.996 0.000) 1.409 2.866 ( 3.523 3.523 0.000) 4.982 3.131 ( 1.891 1.891 0.000) 2.675 3.194 ( -1.313 -1.313 0.000) 1.856 3.399 ( -4.236 -4.236 0.000) 5.990 3.532 ( -1.365 -1.365 0.000) 1.931 3.651 ( -3.481 -3.481 0.000) 4.923 4.190 ( 3.012 3.012 0.000) 4.260 4.405 ( 0.598 0.598 0.000) 0.846 4.461 ( -1.760 -1.760 0.000) 2.488 4.524 ( -1.650 -1.650 0.000) 2.333 5.771 ( 2.928 2.928 0.000) 4.141 5.877 ( -0.302 -0.302 0.000) 0.427 5.930 ( 1.241 1.241 0.000) 1.755 5.988 ( 0.979 0.979 0.000) 1.384 6.617 ( -0.609 -0.609 0.000) 0.861 6.642 ( -0.989 -0.989 0.000) 1.399 13.488 ( 1.046 1.046 0.000) 1.480 13.584 ( -0.904 -0.904 0.000) 1.279 13.617 ( -0.311 -0.311 0.000) 0.440 13.646 ( -0.552 -0.552 0.000) 0.780 ======================= Grid point 328 (69/70) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 5.203 0.620 0.000) 5.239 1.832 ( -4.960 -1.371 0.000) 5.146 1.970 ( 4.046 2.937 0.000) 5.000 2.019 ( -0.741 1.744 0.000) 1.895 2.970 ( 6.265 -1.126 0.000) 6.366 3.107 ( -5.844 -2.700 0.000) 6.438 3.200 ( 3.491 -2.158 0.000) 4.104 3.290 ( -5.109 -4.057 0.000) 6.523 3.540 ( 1.730 0.953 0.000) 1.975 3.588 ( -2.669 -0.017 0.000) 2.669 4.265 ( 4.017 1.496 0.000) 4.287 4.352 ( -4.068 -0.400 0.000) 4.088 4.469 ( 1.195 1.204 0.000) 1.696 4.494 ( -1.241 0.218 0.000) 1.260 5.820 ( 1.861 2.540 0.000) 3.148 5.854 ( -1.447 1.652 0.000) 2.196 5.972 ( 2.061 1.719 0.000) 2.683 5.998 ( -0.296 1.582 0.000) 1.610 6.611 ( 0.117 -0.977 0.000) 0.984 6.622 ( -0.848 -1.041 0.000) 1.343 13.516 ( 1.628 0.898 0.000) 1.859 13.553 ( -1.773 0.408 0.000) 1.819 13.620 ( 0.481 -0.964 0.000) 1.077 13.633 ( -0.654 -0.827 0.000) 1.054 ======================= Grid point 342 (70/70) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 1.729 1.729 0.000) 2.446 1.790 ( -2.213 -2.213 0.000) 3.130 2.028 ( 2.087 2.087 0.000) 2.952 2.046 ( 0.431 0.431 0.000) 0.609 2.964 ( 1.123 1.123 0.000) 1.588 3.024 ( -4.246 -4.246 0.000) 6.004 3.187 ( 0.689 0.689 0.000) 0.974 3.220 ( -2.452 -2.452 0.000) 3.467 3.565 ( 1.222 1.222 0.000) 1.728 3.584 ( -0.535 -0.535 0.000) 0.756 4.297 ( 1.526 1.526 0.000) 2.158 4.329 ( -1.502 -1.502 0.000) 2.123 4.494 ( 0.863 0.863 0.000) 1.220 4.500 ( 0.186 0.186 0.000) 0.263 5.857 ( 0.999 0.999 0.000) 1.412 5.868 ( -0.091 -0.091 0.000) 0.129 6.015 ( 1.774 1.774 0.000) 2.509 6.027 ( 0.670 0.670 0.000) 0.947 6.596 ( -0.286 -0.286 0.000) 0.405 6.601 ( -0.750 -0.750 0.000) 1.061 13.539 ( 1.138 1.138 0.000) 1.609 13.557 ( -0.333 -0.333 0.000) 0.471 13.605 ( -0.184 -0.184 0.000) 0.261 13.614 ( -0.834 -0.834 0.000) 1.179 =================== 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 3/14112 10.0 365.386 365.386 401.906 0.000 0.000 0.000 3/14112 20.0 81.954 81.954 84.333 0.000 0.000 0.000 3/14112 30.0 33.329 33.329 34.318 0.000 0.000 0.000 3/14112 40.0 18.907 18.907 19.799 0.000 0.000 0.000 3/14112 50.0 12.666 12.666 13.451 0.000 0.000 0.000 3/14112 60.0 9.376 9.376 10.060 0.000 0.000 0.000 3/14112 70.0 7.405 7.405 8.005 0.000 0.000 0.000 3/14112 80.0 6.113 6.113 6.645 0.000 0.000 0.000 3/14112 90.0 5.208 5.208 5.685 0.000 0.000 0.000 3/14112 100.0 4.540 4.540 4.972 0.000 0.000 0.000 3/14112 110.0 4.028 4.028 4.423 0.000 0.000 0.000 3/14112 120.0 3.623 3.623 3.987 0.000 0.000 0.000 3/14112 130.0 3.295 3.295 3.633 0.000 0.000 0.000 3/14112 140.0 3.023 3.023 3.338 0.000 0.000 0.000 3/14112 150.0 2.794 2.794 3.090 0.000 0.000 0.000 3/14112 160.0 2.598 2.598 2.878 0.000 0.000 0.000 3/14112 170.0 2.429 2.429 2.694 0.000 0.000 0.000 3/14112 180.0 2.282 2.282 2.533 0.000 0.000 0.000 3/14112 190.0 2.151 2.151 2.391 0.000 0.000 0.000 3/14112 200.0 2.036 2.036 2.265 0.000 0.000 0.000 3/14112 210.0 1.932 1.932 2.151 0.000 0.000 0.000 3/14112 220.0 1.839 1.839 2.050 0.000 0.000 0.000 3/14112 230.0 1.755 1.755 1.957 0.000 0.000 0.000 3/14112 240.0 1.678 1.678 1.873 0.000 0.000 0.000 3/14112 250.0 1.608 1.608 1.796 0.000 0.000 0.000 3/14112 260.0 1.543 1.543 1.726 0.000 0.000 0.000 3/14112 270.0 1.484 1.484 1.661 0.000 0.000 0.000 3/14112 280.0 1.429 1.429 1.600 0.000 0.000 0.000 3/14112 290.0 1.378 1.378 1.545 0.000 0.000 0.000 3/14112 300.0 1.331 1.331 1.493 0.000 0.000 0.000 3/14112 310.0 1.287 1.287 1.444 0.000 0.000 0.000 3/14112 320.0 1.246 1.246 1.399 0.000 0.000 0.000 3/14112 330.0 1.207 1.207 1.357 0.000 0.000 0.000 3/14112 340.0 1.171 1.171 1.317 0.000 0.000 0.000 3/14112 350.0 1.137 1.137 1.279 0.000 0.000 0.000 3/14112 360.0 1.105 1.105 1.244 0.000 0.000 0.000 3/14112 370.0 1.075 1.075 1.210 0.000 0.000 0.000 3/14112 380.0 1.046 1.046 1.179 0.000 0.000 0.000 3/14112 390.0 1.019 1.019 1.149 0.000 0.000 0.000 3/14112 400.0 0.993 0.993 1.120 0.000 0.000 0.000 3/14112 410.0 0.969 0.969 1.093 0.000 0.000 0.000 3/14112 420.0 0.945 0.945 1.068 0.000 0.000 0.000 3/14112 430.0 0.923 0.923 1.043 0.000 0.000 0.000 3/14112 440.0 0.902 0.902 1.020 0.000 0.000 0.000 3/14112 450.0 0.882 0.882 0.997 0.000 0.000 0.000 3/14112 460.0 0.863 0.863 0.976 0.000 0.000 0.000 3/14112 470.0 0.844 0.844 0.956 0.000 0.000 0.000 3/14112 480.0 0.827 0.827 0.936 0.000 0.000 0.000 3/14112 490.0 0.810 0.810 0.917 0.000 0.000 0.000 3/14112 500.0 0.793 0.793 0.899 0.000 0.000 0.000 3/14112 510.0 0.778 0.778 0.882 0.000 0.000 0.000 3/14112 520.0 0.763 0.763 0.865 0.000 0.000 0.000 3/14112 530.0 0.748 0.748 0.850 0.000 0.000 0.000 3/14112 540.0 0.735 0.735 0.834 0.000 0.000 0.000 3/14112 550.0 0.721 0.721 0.819 0.000 0.000 0.000 3/14112 560.0 0.708 0.708 0.805 0.000 0.000 0.000 3/14112 570.0 0.696 0.696 0.791 0.000 0.000 0.000 3/14112 580.0 0.684 0.684 0.778 0.000 0.000 0.000 3/14112 590.0 0.672 0.672 0.765 0.000 0.000 0.000 3/14112 600.0 0.661 0.661 0.753 0.000 0.000 0.000 3/14112 610.0 0.650 0.650 0.741 0.000 0.000 0.000 3/14112 620.0 0.640 0.640 0.729 0.000 0.000 0.000 3/14112 630.0 0.630 0.630 0.718 0.000 0.000 0.000 3/14112 640.0 0.620 0.620 0.707 0.000 0.000 0.000 3/14112 650.0 0.611 0.611 0.696 0.000 0.000 0.000 3/14112 660.0 0.601 0.601 0.686 0.000 0.000 0.000 3/14112 670.0 0.592 0.592 0.676 0.000 0.000 0.000 3/14112 680.0 0.584 0.584 0.667 0.000 0.000 0.000 3/14112 690.0 0.575 0.575 0.657 0.000 0.000 0.000 3/14112 700.0 0.567 0.567 0.648 0.000 0.000 0.000 3/14112 710.0 0.559 0.559 0.639 0.000 0.000 0.000 3/14112 720.0 0.552 0.552 0.631 0.000 0.000 0.000 3/14112 730.0 0.544 0.544 0.622 0.000 0.000 0.000 3/14112 740.0 0.537 0.537 0.614 0.000 0.000 0.000 3/14112 750.0 0.530 0.530 0.606 0.000 0.000 0.000 3/14112 760.0 0.523 0.523 0.598 0.000 0.000 0.000 3/14112 770.0 0.516 0.516 0.591 0.000 0.000 0.000 3/14112 780.0 0.509 0.509 0.584 0.000 0.000 0.000 3/14112 790.0 0.503 0.503 0.577 0.000 0.000 0.000 3/14112 800.0 0.497 0.497 0.570 0.000 0.000 0.000 3/14112 810.0 0.491 0.491 0.563 0.000 0.000 0.000 3/14112 820.0 0.485 0.485 0.556 0.000 0.000 0.000 3/14112 830.0 0.479 0.479 0.550 0.000 0.000 0.000 3/14112 840.0 0.473 0.473 0.543 0.000 0.000 0.000 3/14112 850.0 0.468 0.468 0.537 0.000 0.000 0.000 3/14112 860.0 0.462 0.462 0.531 0.000 0.000 0.000 3/14112 870.0 0.457 0.457 0.525 0.000 0.000 0.000 3/14112 880.0 0.452 0.452 0.520 0.000 0.000 0.000 3/14112 890.0 0.447 0.447 0.514 0.000 0.000 0.000 3/14112 900.0 0.442 0.442 0.508 0.000 0.000 0.000 3/14112 910.0 0.437 0.437 0.503 0.000 0.000 0.000 3/14112 920.0 0.433 0.433 0.498 0.000 0.000 0.000 3/14112 930.0 0.428 0.428 0.493 0.000 0.000 0.000 3/14112 940.0 0.424 0.424 0.488 0.000 0.000 0.000 3/14112 950.0 0.419 0.419 0.483 0.000 0.000 0.000 3/14112 960.0 0.415 0.415 0.478 0.000 0.000 0.000 3/14112 970.0 0.411 0.411 0.473 0.000 0.000 0.000 3/14112 980.0 0.406 0.406 0.469 0.000 0.000 0.000 3/14112 990.0 0.402 0.402 0.464 0.000 0.000 0.000 3/14112 1000.0 0.398 0.398 0.460 0.000 0.000 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m7712.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:31:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|