----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:41:04]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.350691350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350691350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.116865860000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 Cl 0.50000000000000 0.00000000000000 0.65608274746169 35.453 4 Cl 0.00000000000000 0.50000000000000 0.34391725253832 35.453 *5 Ba 0.00000000000000 0.50000000000000 0.79132499359797 137.327 6 Ba 0.50000000000000 0.00000000000000 0.20867500640203 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.350691350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350691350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.116865860000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.65608274746169 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.34391725253832 35.453 > 4 *5 Ba 0.00000000000000 0.50000000000000 0.79132499359797 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.20867500640203 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.052074050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.052074050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.233731720000000 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32804137373084 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32804137373084 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32804137373084 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32804137373084 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32804137373084 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32804137373084 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32804137373084 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32804137373084 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32804137373084 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82804137373084 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82804137373084 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82804137373084 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82804137373084 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82804137373084 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82804137373084 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82804137373084 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82804137373084 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82804137373084 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17195862626916 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17195862626916 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17195862626916 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17195862626916 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17195862626916 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17195862626916 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17195862626916 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17195862626916 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17195862626916 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67195862626916 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67195862626916 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67195862626916 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67195862626916 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67195862626916 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67195862626916 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67195862626916 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67195862626916 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67195862626916 35.453 > 4 *73 Ba 0.00000000000000 0.16666666666667 0.39566249679899 137.327 > 5 74 Ba 0.33333333333333 0.16666666666667 0.39566249679899 137.327 > 5 75 Ba 0.66666666666667 0.16666666666667 0.39566249679899 137.327 > 5 76 Ba 0.00000000000000 0.50000000000000 0.39566249679899 137.327 > 5 77 Ba 0.33333333333333 0.50000000000000 0.39566249679899 137.327 > 5 78 Ba 0.66666666666667 0.50000000000000 0.39566249679899 137.327 > 5 79 Ba 0.00000000000000 0.83333333333333 0.39566249679899 137.327 > 5 80 Ba 0.33333333333333 0.83333333333333 0.39566249679899 137.327 > 5 81 Ba 0.66666666666667 0.83333333333333 0.39566249679899 137.327 > 5 82 Ba 0.00000000000000 0.16666666666667 0.89566249679899 137.327 > 5 83 Ba 0.33333333333333 0.16666666666667 0.89566249679899 137.327 > 5 84 Ba 0.66666666666667 0.16666666666667 0.89566249679899 137.327 > 5 85 Ba 0.00000000000000 0.50000000000000 0.89566249679899 137.327 > 5 86 Ba 0.33333333333333 0.50000000000000 0.89566249679899 137.327 > 5 87 Ba 0.66666666666667 0.50000000000000 0.89566249679899 137.327 > 5 88 Ba 0.00000000000000 0.83333333333333 0.89566249679899 137.327 > 5 89 Ba 0.33333333333333 0.83333333333333 0.89566249679899 137.327 > 5 90 Ba 0.66666666666667 0.83333333333333 0.89566249679899 137.327 > 5 91 Ba 0.16666666666667 0.00000000000000 0.10433750320101 137.327 > 6 92 Ba 0.50000000000000 0.00000000000000 0.10433750320101 137.327 > 6 93 Ba 0.83333333333333 0.00000000000000 0.10433750320101 137.327 > 6 94 Ba 0.16666666666667 0.33333333333333 0.10433750320101 137.327 > 6 95 Ba 0.50000000000000 0.33333333333333 0.10433750320101 137.327 > 6 96 Ba 0.83333333333333 0.33333333333333 0.10433750320101 137.327 > 6 97 Ba 0.16666666666667 0.66666666666667 0.10433750320101 137.327 > 6 98 Ba 0.50000000000000 0.66666666666667 0.10433750320101 137.327 > 6 99 Ba 0.83333333333333 0.66666666666667 0.10433750320101 137.327 > 6 100 Ba 0.16666666666667 0.00000000000000 0.60433750320101 137.327 > 6 101 Ba 0.50000000000000 0.00000000000000 0.60433750320101 137.327 > 6 102 Ba 0.83333333333333 0.00000000000000 0.60433750320101 137.327 > 6 103 Ba 0.16666666666667 0.33333333333333 0.60433750320101 137.327 > 6 104 Ba 0.50000000000000 0.33333333333333 0.60433750320101 137.327 > 6 105 Ba 0.83333333333333 0.33333333333333 0.60433750320101 137.327 > 6 106 Ba 0.16666666666667 0.66666666666667 0.60433750320101 137.327 > 6 107 Ba 0.50000000000000 0.66666666666667 0.60433750320101 137.327 > 6 108 Ba 0.83333333333333 0.66666666666667 0.60433750320101 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8218110 0.0000000 0.0000000 0.0000000 3.8218110 0.0000000 0.0000000 0.0000000 3.7628338 -------------------------- Born effective charges -------------------------- 1 H -1.0113359 0.0000000 0.0000000 0.0000000 -1.0113359 0.0000000 0.0000000 0.0000000 -0.9185908 2 H -1.0113359 0.0000000 0.0000000 0.0000000 -1.0113359 0.0000000 0.0000000 0.0000000 -0.9185908 3 Cl -1.3657075 0.0000000 0.0000000 0.0000000 -1.3657075 0.0000000 0.0000000 0.0000000 -1.3793198 4 Cl -1.3657075 0.0000000 0.0000000 0.0000000 -1.3657075 0.0000000 0.0000000 0.0000000 -1.3793198 5 Ba 2.3770434 0.0000000 0.0000000 0.0000000 2.3770434 0.0000000 0.0000000 0.0000000 2.2979106 6 Ba 2.3770434 0.0000000 0.0000000 0.0000000 2.3770434 0.0000000 0.0000000 0.0000000 2.2979106 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.164 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.169 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:41:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:41:08]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.350691350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350691350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.116865860000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Cl 0.50000000000000 0.00000000000000 0.65608274746169 35.453 4 Cl 0.00000000000000 0.50000000000000 0.34391725253832 35.453 5 Ba 0.00000000000000 0.50000000000000 0.79132499359797 137.327 6 Ba 0.50000000000000 0.00000000000000 0.20867500640203 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.052074050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.052074050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.233731720000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32804137373084 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32804137373084 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32804137373084 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32804137373084 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32804137373084 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32804137373084 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32804137373084 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32804137373084 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32804137373084 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82804137373084 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82804137373084 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82804137373084 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82804137373084 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82804137373084 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82804137373084 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82804137373084 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82804137373084 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82804137373084 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17195862626916 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17195862626916 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17195862626916 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17195862626916 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17195862626916 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17195862626916 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17195862626916 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17195862626916 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17195862626916 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67195862626916 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67195862626916 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67195862626916 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67195862626916 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67195862626916 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67195862626916 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67195862626916 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67195862626916 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67195862626916 35.453 > 55 73 Ba 0.00000000000000 0.16666666666667 0.39566249679899 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.39566249679899 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.39566249679899 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.39566249679899 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.39566249679899 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.39566249679899 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.39566249679899 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.39566249679899 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.39566249679899 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.89566249679899 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.89566249679899 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.89566249679899 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.89566249679899 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.89566249679899 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.89566249679899 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.89566249679899 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.89566249679899 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.89566249679899 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.10433750320101 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.10433750320101 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.10433750320101 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.10433750320101 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.10433750320101 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.10433750320101 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.10433750320101 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.10433750320101 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.10433750320101 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.60433750320101 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.60433750320101 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.60433750320101 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.60433750320101 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.60433750320101 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.60433750320101 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.60433750320101 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.60433750320101 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.60433750320101 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8218110 0.0000000 0.0000000 0.0000000 3.8218110 0.0000000 0.0000000 0.0000000 3.7628338 -------------------------- Born effective charges -------------------------- 1 H -1.0113359 0.0000000 0.0000000 0.0000000 -1.0113359 0.0000000 0.0000000 0.0000000 -0.9185908 2 H -1.0113359 0.0000000 0.0000000 0.0000000 -1.0113359 0.0000000 0.0000000 0.0000000 -0.9185908 3 Cl -1.3657075 0.0000000 0.0000000 0.0000000 -1.3657075 0.0000000 0.0000000 0.0000000 -1.3793198 4 Cl -1.3657075 0.0000000 0.0000000 0.0000000 -1.3657075 0.0000000 0.0000000 0.0000000 -1.3793198 5 Ba 2.3770434 0.0000000 0.0000000 0.0000000 2.3770434 0.0000000 0.0000000 0.0000000 2.2979106 6 Ba 2.3770434 0.0000000 0.0000000 0.0000000 2.3770434 0.0000000 0.0000000 0.0000000 2.2979106 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:41:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:41:13]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.350691350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350691350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.116865860000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Cl 0.50000000000000 0.00000000000000 0.65608274746169 35.453 4 Cl 0.00000000000000 0.50000000000000 0.34391725253832 35.453 5 Ba 0.00000000000000 0.50000000000000 0.79132499359797 137.327 6 Ba 0.50000000000000 0.00000000000000 0.20867500640203 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.052074050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.052074050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.233731720000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32804137373084 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32804137373084 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32804137373084 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32804137373084 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32804137373084 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32804137373084 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32804137373084 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32804137373084 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32804137373084 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82804137373084 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82804137373084 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82804137373084 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82804137373084 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82804137373084 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82804137373084 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82804137373084 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82804137373084 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82804137373084 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17195862626916 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17195862626916 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17195862626916 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17195862626916 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17195862626916 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17195862626916 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17195862626916 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17195862626916 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17195862626916 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67195862626916 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67195862626916 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67195862626916 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67195862626916 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67195862626916 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67195862626916 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67195862626916 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67195862626916 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67195862626916 35.453 > 55 73 Ba 0.00000000000000 0.16666666666667 0.39566249679899 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.39566249679899 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.39566249679899 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.39566249679899 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.39566249679899 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.39566249679899 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.39566249679899 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.39566249679899 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.39566249679899 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.89566249679899 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.89566249679899 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.89566249679899 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.89566249679899 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.89566249679899 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.89566249679899 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.89566249679899 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.89566249679899 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.89566249679899 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.10433750320101 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.10433750320101 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.10433750320101 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.10433750320101 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.10433750320101 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.10433750320101 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.10433750320101 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.10433750320101 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.10433750320101 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.60433750320101 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.60433750320101 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.60433750320101 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.60433750320101 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.60433750320101 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.60433750320101 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.60433750320101 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.60433750320101 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.60433750320101 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8218110 0.0000000 0.0000000 0.0000000 3.8218110 0.0000000 0.0000000 0.0000000 3.7628338 -------------------------- Born effective charges -------------------------- 1 H -1.0113359 0.0000000 0.0000000 0.0000000 -1.0113359 0.0000000 0.0000000 0.0000000 -0.9185908 2 H -1.0113359 0.0000000 0.0000000 0.0000000 -1.0113359 0.0000000 0.0000000 0.0000000 -0.9185908 3 Cl -1.3657075 0.0000000 0.0000000 0.0000000 -1.3657075 0.0000000 0.0000000 0.0000000 -1.3793198 4 Cl -1.3657075 0.0000000 0.0000000 0.0000000 -1.3657075 0.0000000 0.0000000 0.0000000 -1.3793198 5 Ba 2.3770434 0.0000000 0.0000000 0.0000000 2.3770434 0.0000000 0.0000000 0.0000000 2.2979106 6 Ba 2.3770434 0.0000000 0.0000000 0.0000000 2.3770434 0.0000000 0.0000000 0.0000000 2.2979106 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 11 11 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 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 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 3.381 ( -0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 -0.000) 0.000 3.953 ( 0.000 -0.000 0.000) 0.000 3.977 ( -0.000 -0.000 -0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 -0.000) 0.000 4.627 ( -0.000 0.000 0.000) 0.000 22.449 ( -0.000 0.000 -0.000) 0.000 22.449 ( 0.000 0.000 0.000) 0.000 23.608 ( -0.000 0.000 0.000) 0.000 23.692 ( 0.000 0.000 0.000) 0.000 23.692 ( 0.000 0.000 -0.000) 0.000 26.677 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 21.276 0.000 0.000) 21.276 0.490 ( 23.263 0.000 0.000) 23.263 0.829 ( 39.145 0.000 0.000) 39.145 2.338 ( 1.519 0.000 0.000) 1.519 2.471 ( 13.404 0.000 0.000) 13.404 3.345 ( -3.431 0.000 0.000) 3.431 3.948 ( -2.475 0.000 0.000) 2.475 3.950 ( -0.275 0.000 0.000) 0.275 4.334 ( -2.319 0.000 0.000) 2.319 4.384 ( 2.179 0.000 0.000) 2.179 4.563 ( -5.677 0.000 0.000) 5.677 5.074 ( 1.091 0.000 0.000) 1.091 22.475 ( 2.475 0.000 0.000) 2.475 23.598 ( -0.925 0.000 0.000) 0.925 23.669 ( -2.171 0.000 0.000) 2.171 23.744 ( 4.719 0.000 0.000) 4.719 26.109 ( -4.944 0.000 0.000) 4.944 26.523 ( -14.220 0.000 0.000) 14.220 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 22.627 0.000 0.000) 22.627 0.968 ( 22.302 0.000 0.000) 22.302 1.624 ( 36.581 0.000 0.000) 36.581 2.380 ( 2.234 0.000 0.000) 2.234 2.825 ( 19.038 0.000 0.000) 19.038 3.239 ( -6.643 0.000 0.000) 6.643 3.890 ( -2.699 0.000 0.000) 2.699 3.941 ( -0.597 0.000 0.000) 0.597 4.263 ( -4.308 0.000 0.000) 4.308 4.413 ( -8.258 0.000 0.000) 8.258 4.436 ( 2.576 0.000 0.000) 2.576 5.086 ( -0.218 0.000 0.000) 0.218 22.551 ( 4.774 0.000 0.000) 4.774 23.572 ( -1.532 0.000 0.000) 1.532 23.602 ( -4.240 0.000 0.000) 4.240 23.866 ( 6.148 0.000 0.000) 6.148 25.962 ( -8.836 0.000 0.000) 8.836 26.125 ( -22.480 0.000 0.000) 22.480 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 22.079 0.000 0.000) 22.079 1.416 ( 20.444 0.000 0.000) 20.444 2.340 ( 31.350 0.000 0.000) 31.350 2.421 ( 1.372 0.000 0.000) 1.372 3.073 ( -8.937 0.000 0.000) 8.937 3.214 ( 17.063 0.000 0.000) 17.063 3.846 ( -1.391 0.000 0.000) 1.391 3.926 ( -0.809 0.000 0.000) 0.809 4.159 ( -5.465 0.000 0.000) 5.465 4.231 ( -8.918 0.000 0.000) 8.918 4.489 ( 2.662 0.000 0.000) 2.662 5.058 ( -2.522 0.000 0.000) 2.522 22.672 ( 6.696 0.000 0.000) 6.696 23.493 ( -6.083 0.000 0.000) 6.083 23.541 ( -1.204 0.000 0.000) 1.204 23.961 ( 1.901 0.000 0.000) 1.901 25.657 ( -20.334 0.000 0.000) 20.334 25.755 ( -10.579 0.000 0.000) 10.579 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 20.053 0.000 0.000) 20.053 1.813 ( 17.328 0.000 0.000) 17.328 2.421 ( -1.704 0.000 0.000) 1.704 2.767 ( -3.886 0.000 0.000) 3.886 3.019 ( 16.963 0.000 0.000) 16.963 3.504 ( 10.309 0.000 0.000) 10.309 3.824 ( -1.257 0.000 0.000) 1.257 3.911 ( -0.476 0.000 0.000) 0.476 4.045 ( -5.147 0.000 0.000) 5.147 4.047 ( -8.477 0.000 0.000) 8.477 4.561 ( 4.704 0.000 0.000) 4.704 4.980 ( -5.033 0.000 0.000) 5.033 22.827 ( 8.034 0.000 0.000) 8.034 23.350 ( -7.543 0.000 0.000) 7.543 23.534 ( 0.902 0.000 0.000) 0.902 23.915 ( -6.288 0.000 0.000) 6.288 25.344 ( -8.786 0.000 0.000) 8.786 25.539 ( -9.687 0.000 0.000) 9.687 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 12.662 0.000 0.000) 12.662 2.192 ( 17.370 0.000 0.000) 17.370 2.334 ( -6.891 0.000 0.000) 6.891 2.526 ( -14.457 0.000 0.000) 14.457 3.420 ( 16.267 0.000 0.000) 16.267 3.627 ( -0.979 0.000 0.000) 0.979 3.787 ( 0.087 0.000 0.000) 0.087 3.883 ( -7.005 0.000 0.000) 7.005 3.913 ( 0.915 0.000 0.000) 0.915 3.956 ( -3.234 0.000 0.000) 3.234 4.692 ( 7.463 0.000 0.000) 7.463 4.850 ( -7.191 0.000 0.000) 7.191 23.002 ( 8.632 0.000 0.000) 8.632 23.182 ( -8.444 0.000 0.000) 8.444 23.593 ( 5.004 0.000 0.000) 5.004 23.742 ( -8.757 0.000 0.000) 8.757 25.276 ( 1.324 0.000 0.000) 1.324 25.365 ( -6.637 0.000 0.000) 6.637 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 15.107 15.107 0.000) 21.365 0.657 ( 15.619 15.619 0.000) 22.089 1.176 ( 26.931 26.931 0.000) 38.087 2.432 ( 5.084 5.084 0.000) 7.189 2.530 ( 8.604 8.604 0.000) 12.169 3.311 ( -3.190 -3.190 0.000) 4.512 3.914 ( -2.902 -2.902 0.000) 4.104 3.945 ( -0.396 -0.396 0.000) 0.560 4.347 ( -0.528 -0.528 0.000) 0.747 4.376 ( 0.846 0.846 0.000) 1.196 4.507 ( -5.018 -5.018 0.000) 7.097 5.086 ( 0.532 0.532 0.000) 0.752 22.377 ( -2.772 -2.772 0.000) 3.920 23.594 ( -0.893 -0.893 0.000) 1.263 23.613 ( -3.907 -3.907 0.000) 5.525 23.823 ( 5.809 5.809 0.000) 8.215 26.167 ( 0.408 0.408 0.000) 0.577 26.380 ( -13.184 -13.184 0.000) 18.645 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 19.995 8.904 0.000) 21.889 1.050 ( 20.349 8.058 0.000) 21.886 1.799 ( 30.926 15.340 0.000) 34.521 2.490 ( 1.861 9.811 0.000) 9.986 2.835 ( 17.731 1.056 0.000) 17.763 3.213 ( -6.175 -2.434 0.000) 6.637 3.844 ( -3.381 -3.857 0.000) 5.129 3.934 ( -0.658 -0.649 0.000) 0.925 4.293 ( -3.714 2.236 0.000) 4.335 4.371 ( -7.638 -3.854 0.000) 8.555 4.425 ( 2.743 -0.840 0.000) 2.869 5.082 ( -1.021 -0.624 0.000) 1.196 22.403 ( 4.349 -9.491 0.000) 10.440 23.516 ( -5.370 -6.601 0.000) 8.510 23.563 ( -1.907 -1.253 0.000) 2.282 23.956 ( 6.167 6.756 0.000) 9.147 26.013 ( -20.453 -10.131 0.000) 22.824 26.092 ( -6.689 8.747 0.000) 11.012 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 20.469 5.091 0.000) 21.093 1.472 ( 19.652 5.292 0.000) 20.352 2.419 ( 27.274 7.095 0.000) 28.181 2.517 ( 0.460 8.773 0.000) 8.785 3.061 ( -7.794 -0.858 0.000) 7.841 3.203 ( 16.364 -1.126 0.000) 16.402 3.784 ( -2.260 -4.964 0.000) 5.454 3.919 ( -0.704 -0.696 0.000) 0.990 4.202 ( -8.295 -2.684 0.000) 8.718 4.205 ( -4.567 3.422 0.000) 5.706 4.481 ( 2.710 -0.686 0.000) 2.796 5.039 ( -3.155 -1.894 0.000) 3.680 22.530 ( 7.362 -10.549 0.000) 12.864 23.388 ( -6.794 -8.452 0.000) 10.844 23.525 ( -1.418 -1.831 0.000) 2.316 24.040 ( 0.800 5.679 0.000) 5.735 25.601 ( -17.019 -4.791 0.000) 17.680 25.915 ( -9.748 12.804 0.000) 16.092 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 18.855 2.422 0.000) 19.010 1.857 ( 16.928 4.050 0.000) 17.405 2.497 ( -2.737 6.840 0.000) 7.368 2.744 ( -4.535 -2.097 0.000) 4.996 3.059 ( 15.578 3.827 0.000) 16.041 3.483 ( 9.957 -2.138 0.000) 10.184 3.748 ( -1.404 -5.406 0.000) 5.585 3.908 ( -0.362 -0.443 0.000) 0.572 4.034 ( -7.410 -1.139 0.000) 7.497 4.110 ( -4.375 4.534 0.000) 6.301 4.550 ( 4.310 -1.002 0.000) 4.425 4.950 ( -5.321 -2.736 0.000) 5.983 22.699 ( 8.592 -10.039 0.000) 13.213 23.235 ( -7.832 -9.371 0.000) 12.213 23.518 ( 1.073 -1.994 0.000) 2.264 23.959 ( -8.224 2.371 0.000) 8.559 25.369 ( -4.716 2.770 0.000) 5.470 25.704 ( -10.027 14.040 0.000) 17.253 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 12.451 3.457 0.000) 12.922 2.192 ( 15.550 0.133 0.000) 15.550 2.395 ( -6.693 5.317 0.000) 8.548 2.520 ( -13.336 -0.440 0.000) 13.343 3.405 ( 13.694 -1.168 0.000) 13.743 3.584 ( -2.246 -4.033 0.000) 4.616 3.745 ( 3.029 -2.340 0.000) 3.828 3.854 ( -5.796 -1.762 0.000) 6.058 3.956 ( 1.294 2.863 0.000) 3.141 4.021 ( -4.114 4.577 0.000) 6.154 4.669 ( 6.897 -2.041 0.000) 7.193 4.820 ( -7.020 -2.819 0.000) 7.565 22.882 ( 8.827 -9.635 0.000) 13.067 23.064 ( -8.487 -9.571 0.000) 12.792 23.585 ( 5.625 -1.554 0.000) 5.835 23.752 ( -9.994 -0.327 0.000) 10.000 25.375 ( 4.227 9.118 0.000) 10.051 25.511 ( -8.223 12.793 0.000) 15.208 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 14.502 14.502 0.000) 20.509 1.295 ( 14.720 14.720 0.000) 20.818 2.191 ( 20.618 20.618 0.000) 29.158 2.712 ( 7.734 7.734 0.000) 10.937 2.901 ( 7.673 7.673 0.000) 10.852 3.141 ( -4.241 -4.241 0.000) 5.998 3.753 ( -4.377 -4.377 0.000) 6.190 3.915 ( -1.075 -1.075 0.000) 1.520 4.263 ( -6.136 -6.136 0.000) 8.678 4.317 ( -0.863 -0.863 0.000) 1.221 4.423 ( 1.295 1.295 0.000) 1.831 5.051 ( -2.483 -2.483 0.000) 3.512 22.289 ( -0.781 -0.781 0.000) 1.105 23.361 ( -7.957 -7.957 0.000) 11.253 23.518 ( -2.724 -2.724 0.000) 3.853 24.092 ( 5.208 5.208 0.000) 7.365 25.744 ( -14.116 -14.116 0.000) 19.963 26.212 ( 1.852 1.852 0.000) 2.619 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 16.323 9.141 0.000) 18.708 1.631 ( 16.759 9.730 0.000) 19.378 2.591 ( 15.166 7.671 0.000) 16.996 2.756 ( -1.489 13.254 0.000) 13.338 3.059 ( -1.932 1.588 0.000) 2.501 3.159 ( 13.749 -3.394 0.000) 14.161 3.678 ( -2.490 -4.394 0.000) 5.051 3.894 ( -0.768 -1.628 0.000) 1.800 4.128 ( -6.465 -4.064 0.000) 7.636 4.268 ( -3.208 2.040 0.000) 3.802 4.467 ( 2.451 -0.383 0.000) 2.481 4.978 ( -4.401 -3.885 0.000) 5.871 22.350 ( 5.778 -5.219 0.000) 7.786 23.190 ( -8.268 -9.885 0.000) 12.887 23.464 ( -2.090 -3.696 0.000) 4.246 24.121 ( -3.510 0.606 0.000) 3.562 25.504 ( -7.022 -3.007 0.000) 7.639 26.176 ( -4.827 10.304 0.000) 11.379 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 15.649 4.764 0.000) 16.358 1.972 ( 15.456 6.713 0.000) 16.851 2.681 ( -5.602 9.966 0.000) 11.432 2.685 ( -5.244 -3.432 0.000) 6.267 3.172 ( 11.276 6.575 0.000) 13.053 3.400 ( 8.295 -6.012 0.000) 10.245 3.658 ( 0.705 -2.451 0.000) 2.551 3.883 ( -0.899 -2.033 0.000) 2.222 4.011 ( -3.781 -0.779 0.000) 3.860 4.195 ( -3.712 3.147 0.000) 4.867 4.525 ( 3.278 -1.296 0.000) 3.525 4.871 ( -5.818 -4.718 0.000) 7.491 22.501 ( 8.157 -7.506 0.000) 11.085 23.019 ( -8.122 -10.450 0.000) 13.235 23.447 ( 0.846 -4.452 0.000) 4.531 23.947 ( -11.885 -4.247 0.000) 12.621 25.480 ( 4.115 8.138 0.000) 9.119 26.031 ( -8.597 15.284 0.000) 17.536 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 12.913 1.337 0.000) 12.982 2.259 ( 10.924 4.871 0.000) 11.961 2.509 ( -9.430 -0.690 0.000) 9.455 2.529 ( -8.427 6.813 0.000) 10.836 3.385 ( 7.711 -0.499 0.000) 7.727 3.477 ( -0.825 -5.512 0.000) 5.573 3.714 ( 4.403 -0.716 0.000) 4.461 3.817 ( -4.886 -1.750 0.000) 5.190 4.016 ( 3.579 2.732 0.000) 4.502 4.109 ( -4.552 3.511 0.000) 5.749 4.614 ( 5.377 -2.985 0.000) 6.150 4.741 ( -6.399 -4.464 0.000) 7.802 22.677 ( 8.440 -8.856 0.000) 12.234 22.850 ( -8.127 -9.897 0.000) 12.806 23.514 ( 5.813 -5.035 0.000) 7.690 23.693 ( -11.090 -5.385 0.000) 12.328 25.629 ( 9.100 14.233 0.000) 16.893 25.833 ( -9.991 16.490 0.000) 19.281 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 11.256 11.256 0.000) 15.918 1.866 ( 12.309 12.309 0.000) 17.408 2.673 ( -0.266 -0.266 0.000) 0.376 3.028 ( 6.874 6.874 0.000) 9.721 3.057 ( -1.321 -1.321 0.000) 1.869 3.158 ( 7.361 7.361 0.000) 10.411 3.623 ( -0.633 -0.633 0.000) 0.895 3.859 ( -1.495 -1.495 0.000) 2.114 4.046 ( -3.412 -3.412 0.000) 4.825 4.277 ( -1.130 -1.130 0.000) 1.599 4.474 ( 0.994 0.994 0.000) 1.405 4.880 ( -5.351 -5.351 0.000) 7.568 22.321 ( 1.982 1.982 0.000) 2.803 22.991 ( -8.970 -8.970 0.000) 12.685 23.388 ( -3.130 -3.130 0.000) 4.427 24.032 ( -8.980 -8.980 0.000) 12.699 25.524 ( 5.204 5.204 0.000) 7.360 26.312 ( 2.647 2.647 0.000) 3.743 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 11.462 6.554 0.000) 13.203 2.129 ( 12.488 8.051 0.000) 14.858 2.608 ( -5.167 -3.770 0.000) 6.396 2.865 ( -9.906 5.879 0.000) 11.519 3.263 ( 8.371 -5.297 0.000) 9.906 3.307 ( 5.741 5.521 0.000) 7.965 3.646 ( 2.505 0.982 0.000) 2.691 3.835 ( -1.268 -2.119 0.000) 2.469 4.007 ( 0.388 0.486 0.000) 0.622 4.232 ( -2.862 0.368 0.000) 2.885 4.503 ( 1.797 -0.617 0.000) 1.900 4.762 ( -5.845 -5.496 0.000) 8.023 22.406 ( 5.570 -1.662 0.000) 5.813 22.820 ( -7.463 -8.349 0.000) 11.198 23.350 ( -0.223 -4.444 0.000) 4.450 23.790 ( -12.783 -9.989 0.000) 16.223 25.698 ( 10.607 12.143 0.000) 16.123 26.293 ( -4.211 9.191 0.000) 10.110 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 9.961 2.715 0.000) 10.325 2.359 ( 6.446 4.521 0.000) 7.874 2.491 ( -2.792 -0.923 0.000) 2.941 2.646 ( -10.723 3.668 0.000) 11.333 3.377 ( 2.610 -3.522 0.000) 4.383 3.384 ( 1.733 0.147 0.000) 1.740 3.714 ( 3.632 0.652 0.000) 3.690 3.787 ( -3.161 -0.920 0.000) 3.293 4.067 ( 4.492 2.052 0.000) 4.939 4.160 ( -4.066 1.324 0.000) 4.276 4.555 ( 3.325 -2.517 0.000) 4.170 4.644 ( -5.145 -4.504 0.000) 6.837 22.536 ( 6.548 -4.476 0.000) 7.932 22.674 ( -6.655 -6.692 0.000) 9.438 23.392 ( 4.530 -6.179 0.000) 7.662 23.544 ( -9.963 -8.278 0.000) 12.953 25.934 ( 11.343 14.279 0.000) 18.236 26.151 ( -8.984 13.193 0.000) 15.962 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 7.226 7.226 0.000) 10.219 2.301 ( 8.243 8.243 0.000) 11.658 2.529 ( -3.822 -3.822 0.000) 5.405 2.847 ( -6.884 -6.884 0.000) 9.735 3.258 ( 3.955 3.955 0.000) 5.593 3.381 ( 1.532 1.532 0.000) 2.166 3.685 ( 2.406 2.406 0.000) 3.403 3.804 ( -0.993 -0.993 0.000) 1.405 4.037 ( 2.496 2.496 0.000) 3.530 4.215 ( -1.796 -1.796 0.000) 2.540 4.500 ( 0.252 0.252 0.000) 0.357 4.650 ( -4.979 -4.979 0.000) 7.041 22.417 ( 2.262 2.262 0.000) 3.199 22.673 ( -5.746 -5.746 0.000) 8.126 23.277 ( -2.131 -2.131 0.000) 3.013 23.565 ( -10.736 -10.736 0.000) 15.183 25.962 ( 12.555 12.555 0.000) 17.755 26.405 ( 1.561 1.561 0.000) 2.208 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 6.513 3.315 0.000) 7.308 2.428 ( -3.072 1.204 0.000) 3.300 2.487 ( 6.667 1.305 0.000) 6.793 2.666 ( -9.187 -1.593 0.000) 9.324 3.343 ( 3.233 0.098 0.000) 3.234 3.385 ( -0.892 -0.118 0.000) 0.899 3.737 ( 2.405 1.408 0.000) 2.787 3.779 ( -1.570 0.019 0.000) 1.570 4.102 ( 3.347 1.392 0.000) 3.624 4.167 ( -2.721 -0.569 0.000) 2.780 4.515 ( 1.325 -1.256 0.000) 1.825 4.562 ( -3.273 -3.217 0.000) 4.590 22.485 ( 3.870 -0.715 0.000) 3.936 22.571 ( -4.344 -3.369 0.000) 5.497 23.274 ( 2.059 -4.739 0.000) 5.167 23.371 ( -7.267 -7.733 0.000) 10.612 26.202 ( 10.020 11.009 0.000) 14.887 26.365 ( -5.156 7.031 0.000) 8.718 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 2.675 2.675 0.000) 3.783 2.420 ( -1.292 -1.292 0.000) 1.827 2.537 ( 2.911 2.911 0.000) 4.116 2.605 ( -3.540 -3.540 0.000) 5.006 3.362 ( 1.153 1.153 0.000) 1.631 3.379 ( -0.471 -0.471 0.000) 0.666 3.765 ( 1.099 1.099 0.000) 1.555 3.779 ( -0.247 -0.247 0.000) 0.350 4.126 ( 0.945 0.945 0.000) 1.337 4.147 ( -1.087 -1.087 0.000) 1.537 4.502 ( -0.056 -0.056 0.000) 0.079 4.514 ( -1.364 -1.364 0.000) 1.928 22.492 ( 1.103 1.103 0.000) 1.560 22.521 ( -1.668 -1.668 0.000) 2.360 23.210 ( -0.970 -0.970 0.000) 1.372 23.243 ( -4.108 -4.108 0.000) 5.810 26.381 ( 5.895 5.895 0.000) 8.336 26.441 ( 0.315 0.315 0.000) 0.445 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 20.016) 20.016 0.415 ( 0.000 0.000 20.016) 20.016 0.674 ( -0.000 -0.000 33.188) 33.188 2.283 ( 0.000 0.000 -3.792) 3.792 2.283 ( 0.000 0.000 -3.792) 3.792 3.266 ( 0.000 0.000 -11.116) 11.116 3.947 ( 0.000 0.000 -0.520) 0.520 3.947 ( 0.000 0.000 -0.520) 0.520 4.361 ( 0.000 -0.000 0.271) 0.271 4.361 ( 0.000 0.000 0.271) 0.271 4.598 ( 0.000 0.000 -2.537) 2.537 5.572 ( 0.000 0.000 4.460) 4.460 22.435 ( -0.000 0.000 -1.309) 1.309 22.435 ( 0.000 0.000 -1.309) 1.309 23.616 ( -0.000 0.000 0.687) 0.687 23.672 ( 0.000 -0.000 -1.791) 1.791 23.672 ( 0.000 0.000 -1.791) 1.791 29.315 ( -0.000 0.000 0.337) 0.337 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 12.538 0.000 12.537) 17.731 0.637 ( 17.415 0.000 12.543) 21.462 1.088 ( 30.614 0.000 20.389) 36.782 2.303 ( 1.842 0.000 -3.454) 3.915 2.422 ( 11.959 0.000 -4.989) 12.958 3.227 ( -2.369 0.000 -10.251) 10.521 3.896 ( -2.989 0.000 -2.182) 3.700 3.942 ( -0.494 0.000 -0.735) 0.885 4.315 ( -3.172 0.000 -1.278) 3.419 4.338 ( -2.232 0.000 0.354) 2.260 4.677 ( 3.224 0.000 0.521) 3.266 5.291 ( -12.685 0.000 14.826) 19.512 22.461 ( 2.459 0.000 -1.324) 2.793 23.594 ( 1.780 0.000 -2.711) 3.243 23.650 ( -2.178 0.000 -1.798) 2.824 23.696 ( 10.589 0.000 -9.279) 14.080 23.950 ( 66.986 0.000 -60.143) 90.024 28.237 ( -68.398 0.000 44.644) 81.679 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 19.615 0.000 1.433) 19.667 1.041 ( 20.162 0.000 6.789) 21.274 1.777 ( 33.569 0.000 12.825) 35.936 2.353 ( 2.763 0.000 -2.564) 3.770 2.692 ( 10.947 0.000 -11.926) 16.188 3.214 ( 2.790 0.000 -3.149) 4.207 3.841 ( -2.373 0.000 -3.269) 4.039 3.927 ( -0.947 0.000 -1.292) 1.602 4.227 ( -5.315 0.000 -4.733) 7.117 4.270 ( -4.164 0.000 0.569) 4.203 4.694 ( -0.808 0.000 8.344) 8.383 5.140 ( -3.839 0.000 6.404) 7.466 22.536 ( 4.743 0.000 -1.370) 4.936 23.576 ( -1.483 0.000 0.415) 1.540 23.582 ( -4.247 0.000 -1.813) 4.617 23.836 ( 6.184 0.000 -2.786) 6.783 24.922 ( 25.520 0.000 -49.244) 55.464 26.994 ( -50.515 0.000 35.149) 61.540 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 20.572 0.000 -3.793) 20.918 1.457 ( 19.307 0.000 3.843) 19.686 2.406 ( 1.926 0.000 -1.434) 2.401 2.434 ( 26.934 0.000 6.169) 27.632 2.791 ( 0.818 0.000 -15.749) 15.771 3.395 ( 12.935 0.000 6.901) 14.661 3.799 ( -1.516 0.000 -3.653) 3.955 3.904 ( -1.083 0.000 -1.903) 2.190 4.098 ( -6.796 0.000 -6.111) 9.139 4.169 ( -5.369 0.000 0.784) 5.426 4.671 ( -0.983 0.000 10.070) 10.118 5.072 ( -3.391 0.000 2.087) 3.982 22.656 ( 6.651 0.000 -1.444) 6.806 23.474 ( -6.079 0.000 -1.817) 6.345 23.544 ( -1.345 0.000 0.352) 1.391 23.931 ( 1.933 0.000 -2.675) 3.300 25.204 ( 4.854 0.000 -25.683) 26.138 26.104 ( -34.604 0.000 16.100) 38.166 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 18.803 0.000 -6.899) 20.029 1.835 ( 16.630 0.000 2.082) 16.760 2.417 ( -1.282 0.000 -0.430) 1.352 2.583 ( -7.229 0.000 -16.455) 17.973 3.091 ( 22.928 0.000 7.785) 24.214 3.641 ( 8.711 0.000 9.801) 13.113 3.784 ( 0.031 0.000 -4.588) 4.588 3.887 ( -0.346 0.000 -2.046) 2.075 3.954 ( -6.707 0.000 -5.529) 8.693 4.054 ( -5.338 0.000 0.683) 5.382 4.667 ( 1.097 0.000 7.460) 7.540 4.984 ( -5.080 0.000 0.849) 5.150 22.810 ( 7.981 0.000 -1.541) 8.128 23.331 ( -7.521 0.000 -1.793) 7.732 23.532 ( 0.565 0.000 -0.149) 0.584 23.889 ( -5.903 0.000 -2.326) 6.345 25.226 ( -0.883 0.000 -11.033) 11.068 25.558 ( -17.908 0.000 1.837) 18.002 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 15.755 0.000 -9.804) 18.557 2.140 ( 12.235 0.000 0.989) 12.275 2.337 ( -6.572 0.000 0.287) 6.578 2.373 ( -12.232 0.000 -13.319) 18.083 3.507 ( 15.926 0.000 7.013) 17.402 3.736 ( -3.898 0.000 8.255) 9.129 3.763 ( 1.339 0.000 -1.426) 1.956 3.835 ( -4.180 0.000 -3.717) 5.593 3.898 ( 1.566 0.000 -1.302) 2.036 3.956 ( -3.874 0.000 -0.089) 3.875 4.733 ( 5.159 0.000 3.372) 6.164 4.861 ( -6.456 0.000 1.127) 6.554 22.985 ( 8.580 0.000 -1.643) 8.736 23.163 ( -8.404 0.000 -1.733) 8.581 23.583 ( 4.606 0.000 -0.930) 4.699 23.724 ( -8.390 0.000 -1.664) 8.553 25.225 ( 1.587 0.000 -5.396) 5.624 25.311 ( -7.085 0.000 -4.300) 8.288 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 11.506 11.506 7.539) 17.934 0.778 ( 13.256 13.256 10.795) 21.633 1.364 ( 22.996 22.996 15.610) 36.074 2.393 ( 5.058 5.058 -3.838) 8.118 2.471 ( 7.253 7.253 -5.738) 11.753 3.204 ( -1.575 -1.575 -9.180) 9.446 3.874 ( -1.810 -1.810 -2.637) 3.675 3.941 ( -0.312 -0.312 -0.373) 0.577 4.229 ( -4.802 -4.802 -2.917) 7.391 4.378 ( 0.771 0.771 0.134) 1.099 4.690 ( 0.154 0.154 4.369) 4.374 5.199 ( -5.845 -5.845 10.954) 13.723 22.368 ( -2.569 -2.569 -0.793) 3.719 23.592 ( -3.841 -3.841 -1.796) 5.722 23.601 ( -0.996 -0.996 0.565) 1.518 23.793 ( 6.233 6.233 -3.207) 9.381 24.559 ( 39.453 39.453 -64.438) 85.237 27.690 ( -42.118 -42.118 43.935) 74.014 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 17.538 8.542 0.582) 19.516 1.126 ( 18.598 8.058 7.039) 21.456 1.924 ( 28.599 13.150 10.453) 33.167 2.458 ( 2.536 9.242 -3.134) 10.083 2.696 ( 10.003 0.491 -12.070) 15.684 3.200 ( 2.816 -1.097 -2.003) 3.626 3.827 ( -2.574 -1.348 -1.544) 3.290 3.928 ( -0.826 -0.078 -0.709) 1.091 4.126 ( -5.089 -5.449 -5.863) 9.485 4.357 ( -2.893 4.249 -0.032) 5.141 4.669 ( -1.601 -2.480 10.040) 10.465 5.106 ( -3.316 -2.820 3.707) 5.718 22.395 ( 4.217 -9.023 -0.818) 9.994 23.496 ( -5.351 -6.599 -1.855) 8.696 23.569 ( -1.930 -1.206 0.579) 2.348 23.929 ( 6.208 6.981 -2.415) 9.649 25.162 ( 17.377 17.484 -41.618) 48.370 26.792 ( -40.662 -17.505 28.440) 52.618 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 19.020 5.225 -3.784) 20.084 1.519 ( 18.524 5.755 4.323) 19.874 2.457 ( 12.930 4.197 -1.365) 13.663 2.526 ( 9.375 8.297 2.002) 12.678 2.805 ( 3.704 1.934 -12.623) 13.297 3.372 ( 12.190 -2.336 6.293) 13.916 3.773 ( -2.409 -2.204 -0.567) 3.314 3.911 ( -0.646 0.292 -1.305) 1.485 4.017 ( -5.300 -4.247 -7.096) 9.822 4.262 ( -5.777 5.552 0.539) 8.030 4.644 ( -0.696 -2.640 10.067) 10.431 5.037 ( -3.668 -3.136 0.598) 4.862 22.518 ( 7.224 -10.223 -1.087) 12.565 23.369 ( -6.765 -8.406 -1.805) 10.940 23.530 ( -1.540 -1.767 0.458) 2.388 24.015 ( 0.992 6.128 -2.237) 6.599 25.343 ( 1.773 9.970 -19.781) 22.222 26.062 ( -28.059 -2.742 9.413) 29.723 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 17.613 2.615 -6.714) 19.030 1.885 ( 16.158 4.505 2.477) 16.956 2.486 ( -2.135 5.585 -2.213) 6.376 2.575 ( -6.701 -0.134 -13.961) 15.486 3.121 ( 20.381 2.858 6.843) 21.688 3.610 ( 8.853 -3.583 8.070) 12.504 3.734 ( -1.199 -3.215 -0.799) 3.524 3.902 ( -2.336 -1.289 -1.221) 2.934 3.914 ( -2.174 0.189 -6.648) 6.997 4.135 ( -5.995 5.390 0.555) 8.081 4.646 ( 1.205 -2.020 7.044) 7.426 4.945 ( -5.157 -3.561 -0.067) 6.267 22.685 ( 8.489 -9.837 -1.318) 13.060 23.216 ( -7.795 -9.292 -1.745) 12.254 23.518 ( 0.813 -1.847 0.056) 2.019 23.942 ( -7.767 3.097 -1.611) 8.515 25.320 ( -1.754 6.674 -5.977) 9.129 25.636 ( -13.577 8.552 -4.831) 16.757 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 14.502 0.475 -9.398) 17.288 2.180 ( 11.237 3.402 0.658) 11.759 2.370 ( -9.565 0.850 -10.594) 14.298 2.404 ( -7.768 5.081 -1.252) 9.366 3.483 ( 13.360 -1.940 6.322) 14.907 3.667 ( -4.254 -5.591 4.603) 8.399 3.750 ( 3.174 -0.673 2.549) 4.126 3.819 ( -3.467 -1.115 -2.862) 4.632 3.938 ( 2.664 3.057 -1.261) 4.246 4.021 ( -4.915 4.735 -0.242) 6.830 4.707 ( 4.662 -2.411 3.108) 6.100 4.825 ( -6.117 -3.308 0.630) 6.983 22.866 ( 8.743 -9.494 -1.499) 12.993 23.046 ( -8.424 -9.466 -1.649) 12.779 23.580 ( 5.356 -1.238 -0.517) 5.521 23.742 ( -9.757 0.233 -1.001) 9.811 25.328 ( 2.815 8.958 -4.615) 10.463 25.432 ( -7.021 11.255 -6.960) 14.980 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 13.487 13.487 -1.667) 19.146 1.364 ( 14.094 14.094 6.510) 20.968 2.264 ( 17.439 17.439 4.893) 25.143 2.671 ( 7.699 7.699 -3.963) 11.587 2.731 ( 4.814 4.814 -12.016) 13.810 3.190 ( 1.125 1.125 2.035) 2.583 3.783 ( -2.814 -2.814 2.194) 4.544 3.917 ( -0.845 -0.845 0.216) 1.214 4.026 ( -4.001 -4.001 -9.166) 10.772 4.420 ( 1.151 1.151 -0.302) 1.655 4.596 ( -3.743 -3.743 12.529) 13.601 5.037 ( -3.709 -3.709 -0.447) 5.264 22.286 ( -0.778 -0.778 -0.324) 1.147 23.342 ( -7.888 -7.888 -1.777) 11.296 23.525 ( -2.728 -2.728 0.605) 3.905 24.071 ( 5.510 5.510 -1.914) 8.024 25.450 ( 7.614 7.614 -22.928) 25.330 26.375 ( -19.446 -19.446 10.936) 29.595 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 15.175 9.012 -4.196) 18.141 1.685 ( 15.974 9.831 5.029) 19.419 2.529 ( 4.911 1.604 -9.832) 11.107 2.750 ( 1.189 12.284 -1.108) 12.391 2.908 ( 11.862 8.191 -2.855) 14.695 3.296 ( 8.781 -4.892 5.157) 11.297 3.721 ( -2.634 -2.365 3.974) 5.323 3.901 ( -0.733 -1.319 0.598) 1.623 3.955 ( -2.780 -1.620 -9.061) 9.615 4.371 ( -5.429 4.648 2.042) 7.432 4.562 ( 0.464 -5.045 9.067) 10.387 4.951 ( -4.555 -4.900 -2.196) 7.042 22.344 ( 5.562 -5.103 -0.588) 7.571 23.173 ( -8.195 -9.766 -1.631) 12.853 23.470 ( -2.167 -3.677 0.528) 4.300 24.110 ( -2.847 1.467 -1.064) 3.375 25.476 ( -2.670 2.033 -4.065) 5.271 26.066 ( -10.066 3.699 -8.602) 13.748 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 14.493 4.897 -6.581) 16.653 2.009 ( 14.628 7.085 3.336) 16.592 2.511 ( -4.663 -2.020 -14.072) 14.962 2.695 ( -5.451 9.922 -0.178) 11.322 3.207 ( 14.092 5.028 4.548) 15.638 3.479 ( 6.813 -8.275 3.895) 11.405 3.695 ( 0.522 -0.638 4.046) 4.130 3.862 ( -3.009 -1.506 -2.685) 4.305 3.939 ( 1.515 1.178 -3.049) 3.603 4.242 ( -6.275 4.433 1.993) 7.938 4.586 ( 1.706 -3.516 5.392) 6.659 4.847 ( -5.301 -5.512 -2.006) 7.906 22.491 ( 7.995 -7.389 -0.961) 10.929 23.002 ( -8.064 -10.310 -1.508) 13.176 23.450 ( 0.698 -4.369 0.283) 4.434 23.946 ( -11.635 -3.506 -0.100) 12.152 25.461 ( 2.438 7.558 -1.957) 8.179 25.894 ( -7.645 13.902 -12.491) 20.192 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 12.010 1.634 -8.905) 15.040 2.257 ( 4.602 3.375 -2.587) 6.266 2.397 ( -1.662 2.081 -7.067) 7.552 2.544 ( -8.718 7.362 1.166) 11.471 3.441 ( 7.952 -1.899 4.596) 9.379 3.537 ( -1.157 -6.452 3.781) 7.568 3.738 ( 2.881 -0.341 2.895) 4.099 3.798 ( -2.927 -0.724 -1.187) 3.240 4.005 ( 4.631 3.123 -0.783) 5.640 4.117 ( -5.711 4.106 0.332) 7.042 4.640 ( 3.599 -3.749 2.267) 5.670 4.735 ( -5.220 -4.989 -0.477) 7.237 22.664 ( 8.338 -8.735 -1.211) 12.136 22.835 ( -8.052 -9.761 -1.386) 12.730 23.514 ( 5.741 -4.826 0.026) 7.500 23.693 ( -11.144 -4.985 0.004) 12.208 25.567 ( 7.021 13.251 -5.668) 16.031 25.729 ( -8.081 15.603 -9.590) 20.018 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 10.625 10.625 -5.326) 15.941 1.917 ( 12.004 12.004 4.909) 17.671 2.522 ( -1.841 -1.841 -13.749) 13.993 2.987 ( 6.863 6.863 -4.015) 10.504 3.089 ( 6.210 6.210 4.485) 9.861 3.213 ( 1.510 1.510 3.675) 4.251 3.688 ( -0.613 -0.613 5.174) 5.246 3.873 ( -1.151 -1.151 1.349) 2.114 3.935 ( -0.238 -0.238 -6.481) 6.490 4.430 ( -3.914 -3.914 10.403) 11.784 4.465 ( 0.876 0.876 -0.863) 1.510 4.841 ( -5.430 -5.430 -3.604) 8.483 22.314 ( 1.851 1.851 -0.648) 2.696 22.976 ( -8.877 -8.877 -1.412) 12.633 23.394 ( -3.169 -3.169 0.506) 4.510 24.037 ( -8.418 -8.418 0.430) 11.913 25.516 ( 3.870 3.870 -0.732) 5.522 26.149 ( 2.566 2.566 -15.016) 15.449 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 10.597 6.379 -6.885) 14.156 2.170 ( 11.791 8.106 3.849) 14.818 2.461 ( -3.836 -2.555 -12.507) 13.329 2.896 ( -9.603 7.764 1.727) 12.469 3.255 ( 8.107 -5.085 0.471) 9.582 3.353 ( 6.674 1.390 2.907) 7.411 3.698 ( 1.504 0.847 4.217) 4.556 3.842 ( -2.022 -0.495 0.740) 2.209 3.965 ( 3.327 1.573 -2.282) 4.330 4.305 ( -6.086 1.193 4.800) 7.842 4.514 ( 2.236 -2.852 1.432) 3.897 4.729 ( -5.140 -5.473 -3.001) 8.086 22.397 ( 5.447 -1.710 -0.917) 5.782 22.806 ( -7.423 -8.278 -1.289) 11.193 23.354 ( -0.284 -4.415 0.389) 4.441 23.800 ( -12.863 -9.771 0.845) 16.176 25.654 ( 8.732 10.744 -4.012) 14.415 26.145 ( -2.985 9.228 -13.734) 16.814 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 9.179 2.963 -8.518) 12.868 2.309 ( -4.185 1.721 -8.080) 9.261 2.455 ( 8.838 3.121 0.695) 9.399 2.677 ( -10.948 4.493 2.557) 12.108 3.386 ( 4.393 -4.155 0.991) 6.127 3.430 ( 0.566 -2.655 2.666) 3.805 3.742 ( 2.437 0.751 2.714) 3.725 3.794 ( -2.466 0.321 1.093) 2.716 4.064 ( 5.601 2.439 -0.087) 6.110 4.183 ( -5.712 2.085 1.637) 6.297 4.562 ( 2.648 -3.424 0.753) 4.394 4.632 ( -4.075 -4.585 -1.151) 6.241 22.524 ( 6.475 -4.483 -1.105) 7.952 22.661 ( -6.611 -6.665 -1.219) 9.466 23.396 ( 4.575 -6.054 0.349) 7.596 23.551 ( -10.139 -8.101 0.560) 12.990 25.852 ( 9.566 13.317 -7.610) 18.076 26.033 ( -7.395 12.713 -10.931) 18.324 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 6.951 6.951 -7.437) 12.327 2.341 ( 7.995 7.995 3.820) 11.935 2.407 ( -2.615 -2.615 -10.638) 11.262 2.906 ( -7.422 -7.422 4.958) 11.608 3.216 ( 3.963 3.963 -3.902) 6.829 3.402 ( 1.164 1.164 1.801) 2.439 3.726 ( 1.773 1.773 3.353) 4.187 3.833 ( -0.692 -0.692 2.599) 2.777 4.018 ( 3.673 3.673 -0.920) 5.275 4.281 ( -3.053 -3.053 5.393) 6.909 4.488 ( 0.243 0.243 -1.127) 1.178 4.626 ( -4.349 -4.349 -2.263) 6.554 22.406 ( 2.179 2.179 -1.064) 3.260 22.660 ( -5.760 -5.760 -1.244) 8.240 23.282 ( -2.093 -2.093 0.445) 2.993 23.576 ( -10.784 -10.784 0.985) 15.283 25.889 ( 11.180 11.180 -6.763) 17.196 26.265 ( 2.152 2.152 -13.072) 13.422 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 6.208 3.790 -7.950) 10.775 2.335 ( -4.205 0.786 -8.718) 9.711 2.515 ( 8.597 2.613 3.204) 9.540 2.709 ( -9.881 -1.451 3.682) 10.644 3.319 ( 4.599 -1.479 -2.412) 5.400 3.391 ( -2.112 -1.758 0.038) 2.748 3.768 ( 2.067 1.582 2.883) 3.884 3.808 ( -1.655 0.810 2.739) 3.301 4.109 ( 4.657 1.985 0.869) 5.137 4.203 ( -4.200 -0.129 2.953) 5.136 4.507 ( 1.456 -1.682 -0.683) 2.327 4.551 ( -2.788 -3.083 -1.040) 4.285 22.472 ( 3.808 -0.802 -1.211) 4.076 22.557 ( -4.341 -3.440 -1.275) 5.684 23.280 ( 2.168 -4.620 0.586) 5.137 23.380 ( -7.392 -7.644 0.820) 10.665 26.102 ( 8.784 10.218 -9.344) 16.398 26.241 ( -4.186 6.903 -11.526) 14.072 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 3.019 3.019 -7.196) 8.367 2.338 ( -0.641 -0.641 -7.419) 7.474 2.569 ( 2.795 2.795 3.031) 4.982 2.642 ( -4.028 -4.028 3.296) 6.581 3.320 ( 1.165 1.165 -3.725) 4.073 3.353 ( -1.780 -1.780 -2.529) 3.568 3.800 ( 1.344 1.344 3.251) 3.765 3.817 ( -0.135 -0.135 3.346) 3.351 4.149 ( 1.820 1.820 2.204) 3.388 4.184 ( -1.460 -1.460 3.195) 3.804 4.490 ( -0.033 -0.033 -1.066) 1.067 4.504 ( -1.387 -1.387 -0.937) 2.174 22.477 ( 1.035 1.035 -1.379) 2.011 22.506 ( -1.710 -1.710 -1.407) 2.797 23.219 ( -0.866 -0.866 0.815) 1.471 23.253 ( -4.109 -4.109 0.921) 5.883 26.267 ( 5.350 5.350 -10.667) 13.078 26.318 ( 0.539 0.539 -11.430) 11.455 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 0.000 16.347) 16.347 0.786 ( 0.000 0.000 16.347) 16.347 1.325 ( 0.000 0.000 31.449) 31.449 2.179 ( -0.000 -0.000 -6.124) 6.124 2.179 ( 0.000 0.000 -6.124) 6.124 2.953 ( -0.000 0.000 -19.504) 19.504 3.935 ( 0.000 0.000 -0.604) 0.604 3.935 ( 0.000 0.000 -0.604) 0.604 4.367 ( 0.000 0.000 0.310) 0.310 4.367 ( -0.000 -0.000 0.310) 0.310 4.543 ( 0.000 0.000 -2.513) 2.513 5.671 ( -0.000 -0.000 4.659) 4.659 22.403 ( 0.000 0.000 -1.635) 1.635 22.403 ( 0.000 0.000 -1.635) 1.635 23.629 ( 0.000 0.000 -2.237) 2.237 23.629 ( -0.000 -0.000 -2.237) 2.237 23.632 ( 0.000 0.000 0.855) 0.855 29.323 ( 0.000 0.000 0.420) 0.420 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 5.531 0.000 18.579) 19.385 0.913 ( 11.203 0.000 13.441) 17.498 1.523 ( 18.981 0.000 21.323) 28.547 2.208 ( 2.702 0.000 -5.568) 6.189 2.281 ( 7.873 0.000 -8.312) 11.449 2.964 ( 2.344 0.000 -15.284) 15.463 3.874 ( -4.181 0.000 -0.433) 4.203 3.925 ( -0.955 0.000 -0.851) 1.280 4.310 ( -4.695 0.000 0.359) 4.709 4.346 ( -2.066 0.000 0.395) 2.103 4.636 ( 6.264 0.000 -3.025) 6.956 5.523 ( -10.958 0.000 8.259) 13.722 22.429 ( 2.424 0.000 -1.654) 2.934 23.077 ( 50.234 0.000 -20.045) 54.085 23.606 ( -2.193 0.000 -2.247) 3.140 23.628 ( -0.104 0.000 0.684) 0.692 23.694 ( 6.527 0.000 -2.850) 7.122 28.705 ( -51.905 0.000 10.693) 52.995 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 10.326 0.000 13.062) 16.651 1.207 ( 16.007 0.000 8.790) 18.261 2.020 ( 24.412 0.000 6.732) 25.323 2.283 ( 4.169 0.000 -4.116) 5.858 2.426 ( 6.438 0.000 -10.560) 12.368 3.110 ( 11.772 0.000 -6.689) 13.540 3.804 ( -2.211 0.000 -0.458) 2.258 3.897 ( -1.652 0.000 -1.477) 2.216 4.185 ( -7.061 0.000 -0.546) 7.082 4.282 ( -3.932 0.000 0.590) 3.976 4.742 ( 3.422 0.000 -1.301) 3.661 5.314 ( -8.403 0.000 8.680) 12.081 22.503 ( 4.672 0.000 -1.710) 4.976 23.538 ( -4.261 0.000 -2.265) 4.826 23.584 ( -0.592 0.000 0.175) 0.617 23.769 ( 8.222 0.000 -3.359) 8.882 24.158 ( 35.859 0.000 -26.800) 44.768 27.482 ( -59.542 0.000 15.240) 61.461 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 14.450 0.000 3.688) 14.913 1.554 ( 16.677 0.000 5.231) 17.478 2.272 ( 0.186 0.000 -19.627) 19.628 2.367 ( 3.389 0.000 -2.302) 4.097 2.764 ( 25.126 0.000 9.718) 26.940 3.401 ( 14.158 0.000 -5.109) 15.052 3.784 ( 0.441 0.000 2.276) 2.319 3.861 ( -1.562 0.000 -2.115) 2.629 4.030 ( -7.357 0.000 -1.580) 7.524 4.185 ( -5.314 0.000 0.710) 5.361 4.778 ( 0.295 0.000 1.104) 1.142 5.164 ( -6.367 0.000 6.228) 8.906 22.621 ( 6.550 0.000 -1.804) 6.794 23.430 ( -6.070 0.000 -2.270) 6.480 23.554 ( -1.704 0.000 0.537) 1.787 23.876 ( 1.996 0.000 -2.184) 2.958 24.716 ( 17.561 0.000 -21.661) 27.885 26.358 ( -46.069 0.000 9.306) 47.000 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 14.367 0.000 -3.745) 14.847 1.888 ( 14.945 0.000 2.818) 15.208 2.209 ( -4.996 0.000 -19.162) 19.803 2.405 ( -0.191 0.000 -0.729) 0.754 3.273 ( 21.530 0.000 8.904) 23.299 3.630 ( 7.122 0.000 -7.396) 10.267 3.819 ( 0.313 0.000 4.366) 4.377 3.842 ( -0.019 0.000 -2.211) 2.211 3.910 ( -1.597 0.000 1.512) 2.199 4.067 ( -5.811 0.000 0.473) 5.830 4.771 ( -0.407 0.000 2.264) 2.301 5.032 ( -6.442 0.000 3.818) 7.488 22.773 ( 7.862 0.000 -1.924) 8.094 23.287 ( -7.473 0.000 -2.239) 7.801 23.528 ( -0.335 0.000 -0.235) 0.409 23.837 ( -5.612 0.000 -2.429) 6.115 24.955 ( 7.089 0.000 -14.168) 15.842 25.603 ( -26.057 0.000 2.307) 26.159 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 11.583 0.000 -9.605) 15.047 2.074 ( -8.031 0.000 -14.786) 16.826 2.164 ( 11.209 0.000 1.299) 11.284 2.344 ( -5.792 0.000 0.328) 5.801 3.595 ( 8.556 0.000 -0.475) 8.569 3.707 ( -2.703 0.000 -2.301) 3.550 3.812 ( 6.345 0.000 3.098) 7.061 3.869 ( 2.698 0.000 -1.453) 3.064 3.929 ( -1.669 0.000 8.428) 8.591 3.951 ( -4.979 0.000 -0.319) 4.989 4.792 ( 3.080 0.000 1.983) 3.663 4.897 ( -6.286 0.000 2.238) 6.672 22.945 ( 8.465 0.000 -2.052) 8.710 23.121 ( -8.315 0.000 -2.165) 8.592 23.558 ( 3.598 0.000 -1.433) 3.872 23.682 ( -7.757 0.000 -2.319) 8.096 25.074 ( 5.442 0.000 -8.364) 9.978 25.232 ( -11.064 0.000 -3.276) 11.539 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 5.065 5.065 16.831) 18.292 1.028 ( 10.221 10.221 12.732) 19.262 1.694 ( 15.723 15.723 14.965) 26.802 2.288 ( 5.001 5.001 -6.184) 9.395 2.315 ( 4.471 4.471 -8.711) 10.764 2.987 ( 2.975 2.975 -11.794) 12.522 3.835 ( -2.399 -2.399 -1.194) 3.596 3.932 ( -0.129 -0.129 -0.432) 0.469 4.216 ( -6.013 -6.013 0.600) 8.525 4.381 ( 0.612 0.612 0.152) 0.879 4.680 ( 3.313 3.313 -2.912) 5.517 5.419 ( -8.310 -8.310 9.079) 14.851 22.348 ( -2.145 -2.145 -1.070) 3.216 23.548 ( -3.963 -3.963 -2.316) 6.064 23.593 ( 31.063 31.063 -20.048) 48.288 23.617 ( -0.928 -0.928 0.851) 1.564 23.822 ( 15.544 15.544 -9.543) 23.964 28.222 ( -41.616 -41.616 14.225) 60.548 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 10.151 5.215 10.536) 15.532 1.301 ( 15.022 8.439 9.396) 19.625 2.084 ( 16.994 5.456 -0.632) 17.859 2.381 ( 5.709 8.396 -3.581) 10.766 2.459 ( 8.854 3.813 -6.556) 11.658 3.126 ( 10.443 1.726 -4.997) 11.704 3.797 ( -1.189 -0.424 -1.206) 1.745 3.912 ( -1.680 1.013 -0.600) 2.052 4.084 ( -6.323 -6.530 0.274) 9.094 4.357 ( -2.896 4.057 0.020) 4.984 4.738 ( 1.811 -0.486 -1.287) 2.274 5.243 ( -7.691 -6.152 8.002) 12.690 22.375 ( 3.970 -8.058 -1.056) 9.044 23.451 ( -5.308 -6.590 -2.308) 8.771 23.584 ( -1.943 -1.077 0.817) 2.367 23.876 ( 6.931 7.833 -2.238) 10.696 24.464 ( 30.188 24.486 -27.225) 47.456 27.204 ( -51.074 -24.744 13.569) 58.352 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 13.625 4.117 2.433) 14.440 1.629 ( 15.858 6.800 5.977) 18.260 2.244 ( 0.663 -1.535 -18.350) 18.426 2.470 ( 2.435 8.377 -3.907) 9.559 2.824 ( 23.161 5.673 9.068) 25.512 3.384 ( 12.769 -1.555 -3.849) 13.427 3.789 ( 0.543 0.510 1.627) 1.789 3.869 ( -2.365 0.217 -1.277) 2.697 3.962 ( -5.024 -4.178 -0.365) 6.544 4.265 ( -5.631 5.576 -0.002) 7.924 4.754 ( -0.151 -2.273 0.799) 2.414 5.101 ( -6.156 -5.758 5.423) 10.023 22.492 ( 6.937 -9.503 -1.337) 11.841 23.325 ( -6.701 -8.301 -2.245) 10.902 23.542 ( -1.866 -1.654 0.651) 2.577 23.969 ( 1.207 6.881 -1.860) 7.229 24.922 ( 14.208 16.859 -20.224) 29.918 26.228 ( -40.088 -11.504 6.764) 42.251 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 13.477 2.378 -4.233) 14.325 1.945 ( 13.949 5.167 2.993) 15.173 2.203 ( -3.702 -0.293 -17.744) 18.129 2.488 ( -1.103 7.353 -0.964) 7.498 3.285 ( 19.263 1.198 8.136) 20.945 3.602 ( 7.372 -2.962 -5.615) 9.729 3.799 ( -2.357 -1.696 1.626) 3.328 3.837 ( 2.023 -0.334 1.280) 2.417 3.899 ( -0.442 0.202 1.238) 1.329 4.136 ( -6.359 5.328 -0.216) 8.299 4.743 ( -0.393 -2.508 1.781) 3.101 4.975 ( -6.044 -5.280 3.268) 8.665 22.653 ( 8.256 -9.365 -1.606) 12.588 23.174 ( -7.716 -9.115 -2.175) 12.139 23.519 ( 0.112 -1.515 0.018) 1.519 23.904 ( -7.222 4.377 -1.836) 8.642 25.109 ( 5.140 12.925 -13.268) 19.223 25.584 ( -21.302 -1.009 -0.411) 21.330 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 10.832 0.827 -9.556) 14.468 2.063 ( -6.312 -0.480 -13.326) 14.753 2.234 ( 9.986 5.864 0.831) 11.610 2.412 ( -6.237 6.119 0.611) 8.759 3.572 ( 7.892 -2.110 0.662) 8.196 3.672 ( -2.097 -3.171 -1.251) 4.002 3.797 ( 4.986 -0.798 2.033) 5.444 3.883 ( -0.473 -1.847 6.161) 6.450 3.916 ( 2.616 2.672 -0.071) 3.740 4.014 ( -5.301 4.342 -0.250) 6.857 4.761 ( 2.575 -2.863 1.695) 4.207 4.851 ( -5.582 -4.181 1.966) 7.246 22.830 ( 8.537 -9.163 -1.846) 12.659 23.006 ( -8.273 -9.229 -2.054) 12.563 23.565 ( 4.630 -0.483 -0.896) 4.741 23.715 ( -9.272 1.448 -1.570) 9.515 25.188 ( 3.471 10.076 -8.678) 13.743 25.296 ( -7.975 6.269 -5.309) 11.450 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 9.274 9.274 5.119) 14.079 1.531 ( 12.874 12.874 9.219) 20.408 2.188 ( 3.297 3.297 -14.422) 15.157 2.563 ( 7.642 7.642 -6.344) 12.532 2.643 ( 14.233 14.233 5.016) 20.744 3.194 ( 5.141 5.141 -1.279) 7.383 3.795 ( 0.302 0.302 -1.213) 1.286 3.923 ( -0.343 -0.343 0.270) 0.555 3.949 ( -5.918 -5.918 0.808) 8.408 4.413 ( 0.823 0.823 -0.374) 1.223 4.717 ( -1.464 -1.464 -0.293) 2.091 5.091 ( -7.653 -7.653 5.715) 12.239 22.277 ( -0.748 -0.748 -0.500) 1.171 23.299 ( -7.734 -7.734 -2.213) 11.158 23.540 ( -2.757 -2.757 0.837) 3.987 24.031 ( 6.059 6.059 -1.509) 8.700 24.969 ( 20.780 20.780 -22.660) 37.110 26.569 ( -32.860 -32.860 7.803) 47.122 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 11.365 7.005 -0.609) 13.364 1.815 ( 13.827 10.457 7.208) 18.775 2.218 ( -0.026 -0.989 -18.028) 18.055 2.679 ( 2.980 10.795 -4.845) 12.202 2.992 ( 17.657 9.970 7.269) 21.541 3.337 ( 7.951 -2.854 -0.322) 8.454 3.806 ( 0.219 0.848 2.672) 2.812 3.838 ( -3.430 -2.499 -1.536) 4.514 3.915 ( -0.621 -0.529 0.676) 1.060 4.377 ( -4.229 4.737 -0.378) 6.362 4.687 ( -1.120 -3.963 1.118) 4.267 4.944 ( -6.272 -8.671 2.834) 11.071 22.329 ( 5.132 -4.861 -0.756) 7.109 23.133 ( -8.032 -9.499 -2.029) 12.604 23.483 ( -2.382 -3.660 0.696) 4.422 24.086 ( -1.850 2.901 -1.007) 3.585 25.282 ( 9.177 14.928 -14.510) 22.751 25.952 ( -23.715 -12.422 -1.612) 26.820 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 11.187 4.171 -5.567) 13.173 2.077 ( 8.862 6.493 0.242) 10.989 2.208 ( 1.212 1.223 -11.663) 11.790 2.683 ( -2.636 10.582 -1.110) 10.962 3.324 ( 12.877 2.232 5.803) 14.299 3.497 ( 6.732 -6.909 -1.243) 9.726 3.769 ( -1.312 -0.825 1.157) 1.934 3.843 ( 1.268 1.036 2.720) 3.175 3.917 ( 1.413 1.100 0.034) 1.792 4.255 ( -6.826 5.637 -0.238) 8.855 4.673 ( -0.277 -4.106 1.260) 4.304 4.827 ( -4.991 -8.360 1.372) 9.833 22.468 ( 7.643 -7.145 -1.171) 10.529 22.966 ( -7.942 -9.995 -1.882) 12.904 23.457 ( 0.308 -4.175 0.314) 4.198 23.941 ( -11.146 -1.947 -0.388) 11.322 25.385 ( 2.155 10.842 -6.823) 12.991 25.622 ( -8.884 6.264 -11.071) 15.515 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 9.160 1.895 -9.544) 13.364 2.063 ( -5.705 0.602 -12.491) 13.745 2.380 ( 10.517 7.388 2.476) 13.089 2.573 ( -7.578 8.541 1.478) 11.513 3.509 ( 5.591 -4.038 1.014) 6.971 3.576 ( -0.235 -5.809 0.653) 5.850 3.789 ( 3.201 0.074 2.040) 3.796 3.847 ( -1.390 -0.852 5.645) 5.875 3.988 ( 5.153 3.649 -1.071) 6.404 4.113 ( -6.517 4.852 -0.723) 8.157 4.682 ( 1.393 -4.442 1.102) 4.784 4.736 ( -3.647 -6.411 1.074) 7.454 22.634 ( 8.090 -8.479 -1.491) 11.813 22.801 ( -7.878 -9.465 -1.732) 12.436 23.514 ( 5.497 -4.289 -0.119) 6.973 23.691 ( -11.170 -4.002 -0.281) 11.868 25.429 ( 2.690 11.673 -7.409) 14.085 25.501 ( -4.118 12.815 -11.348) 17.605 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 8.336 8.336 -4.134) 12.493 2.046 ( 11.286 11.286 7.361) 17.576 2.200 ( -0.810 -0.810 -16.541) 16.581 2.879 ( 6.977 6.977 -6.205) 11.656 3.207 ( 8.561 8.561 6.056) 13.537 3.282 ( -0.376 -0.376 3.057) 3.103 3.777 ( -1.568 -1.568 2.808) 3.579 3.855 ( 2.436 2.436 -1.119) 3.622 3.905 ( -0.421 -0.421 1.630) 1.736 4.443 ( 0.575 0.575 -1.141) 1.401 4.597 ( -3.961 -3.961 4.199) 7.001 4.771 ( -7.100 -7.100 -1.470) 10.148 22.299 ( 1.576 1.576 -0.821) 2.375 22.942 ( -8.668 -8.668 -1.755) 12.384 23.406 ( -3.276 -3.276 0.634) 4.676 24.044 ( -7.242 -7.242 0.270) 10.245 25.481 ( 4.490 4.490 -3.921) 7.463 25.805 ( -1.209 -1.209 -15.643) 15.736 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 8.490 5.443 -7.187) 12.384 2.161 ( -2.003 1.317 -12.602) 12.828 2.292 ( 10.869 6.612 4.524) 13.502 2.903 ( -4.934 9.952 -1.286) 11.182 3.276 ( 4.181 -9.286 1.513) 10.296 3.414 ( 6.215 1.324 2.848) 6.963 3.767 ( 0.650 0.649 2.337) 2.511 3.877 ( -0.730 1.737 2.720) 3.309 3.944 ( 4.557 1.851 -0.235) 4.924 4.361 ( -7.131 4.266 0.661) 8.336 4.569 ( 0.538 -6.232 3.029) 6.950 4.661 ( -3.643 -6.411 -2.817) 7.894 22.374 ( 5.169 -1.831 -1.139) 5.601 22.774 ( -7.340 -8.117 -1.607) 11.061 23.363 ( -0.433 -4.333 0.466) 4.379 23.817 ( -12.936 -9.187 0.770) 15.885 25.561 ( 4.503 7.700 -4.670) 10.069 25.810 ( -0.293 9.086 -17.384) 19.618 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 7.339 3.284 -9.504) 12.449 2.088 ( -4.882 1.742 -11.478) 12.594 2.518 ( 10.702 5.456 4.286) 12.754 2.735 ( -9.823 6.146 2.902) 11.945 3.384 ( 5.225 -7.524 -1.162) 9.233 3.463 ( -1.449 -4.693 0.345) 4.923 3.803 ( 2.500 1.329 3.259) 4.317 3.851 ( -1.756 1.026 4.141) 4.614 4.062 ( 6.423 3.427 -0.290) 7.286 4.205 ( -7.258 3.744 0.349) 8.174 4.584 ( 0.792 -4.911 1.140) 5.104 4.607 ( -1.660 -5.151 -0.871) 5.481 22.497 ( 6.299 -4.515 -1.386) 7.873 22.631 ( -6.518 -6.607 -1.532) 9.406 23.404 ( 4.636 -5.725 0.378) 7.377 23.563 ( -10.449 -7.629 0.545) 12.949 25.669 ( 5.402 11.065 -9.340) 15.455 25.768 ( -3.675 11.585 -13.754) 18.355 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 6.240 6.240 -8.385) 12.173 2.166 ( -0.602 -0.602 -11.919) 11.949 2.441 ( 7.341 7.341 5.724) 11.855 3.020 ( -7.965 -7.965 5.924) 12.727 3.117 ( 4.227 4.227 -5.467) 8.100 3.429 ( -0.927 -0.927 0.312) 1.348 3.794 ( 1.890 1.890 3.292) 4.241 3.893 ( -0.130 -0.130 3.034) 3.040 4.016 ( 4.902 4.902 0.361) 6.941 4.393 ( -4.805 -4.805 5.071) 8.479 4.459 ( 0.193 0.193 -1.597) 1.621 4.571 ( -2.819 -2.819 -2.794) 4.868 22.380 ( 1.981 1.981 -1.341) 3.106 22.630 ( -5.793 -5.793 -1.548) 8.337 23.293 ( -1.995 -1.995 0.560) 2.876 23.598 ( -10.815 -10.815 1.062) 15.332 25.727 ( 7.938 7.938 -8.212) 13.909 25.946 ( 3.552 3.552 -16.592) 17.336 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 5.508 4.410 -9.182) 11.580 2.131 ( -2.932 2.110 -10.226) 10.845 2.601 ( 8.270 2.632 4.867) 9.951 2.797 ( -10.484 -0.791 4.658) 11.500 3.252 ( 6.334 -3.921 -3.827) 8.374 3.369 ( -4.568 -4.388 -2.250) 6.722 3.840 ( 2.201 1.980 3.905) 4.900 3.878 ( -1.312 1.241 3.730) 4.144 4.132 ( 5.968 3.327 1.079) 6.917 4.261 ( -6.351 1.323 2.343) 6.898 4.493 ( 1.678 -3.135 -0.542) 3.597 4.526 ( -1.663 -2.888 -1.175) 3.534 22.442 ( 3.673 -0.999 -1.533) 4.103 22.526 ( -4.349 -3.593 -1.597) 5.863 23.294 ( 2.393 -4.332 0.731) 5.003 23.399 ( -7.615 -7.406 0.957) 10.665 25.876 ( 5.902 8.365 -11.649) 15.508 25.960 ( -1.928 6.611 -14.522) 16.072 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 3.341 3.341 -8.822) 10.008 2.161 ( 0.265 0.265 -9.137) 9.144 2.648 ( 2.486 2.486 4.426) 5.652 2.724 ( -4.660 -4.660 4.566) 8.017 3.231 ( 1.318 1.318 -4.674) 5.032 3.284 ( -3.479 -3.479 -3.966) 6.319 3.878 ( 1.434 1.434 3.961) 4.449 3.893 ( 0.050 0.050 3.772) 3.772 4.200 ( 3.099 3.099 2.470) 5.031 4.254 ( -1.782 -1.782 3.356) 4.197 4.462 ( 0.013 0.013 -1.580) 1.580 4.481 ( -1.557 -1.557 -1.235) 2.525 22.444 ( 0.893 0.893 -1.734) 2.145 22.472 ( -1.803 -1.803 -1.756) 3.097 23.239 ( -0.644 -0.644 1.024) 1.370 23.275 ( -4.089 -4.089 1.128) 5.891 26.008 ( 4.085 4.085 -13.394) 14.587 26.040 ( 1.059 1.059 -14.391) 14.469 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.000 -0.000 7.218) 7.218 1.035 ( -0.000 0.000 7.218) 7.218 1.924 ( 0.000 0.000 27.336) 27.336 2.068 ( -0.000 0.000 -3.729) 3.729 2.068 ( 0.000 0.000 -3.729) 3.729 2.509 ( 0.000 0.000 -23.596) 23.596 3.926 ( 0.000 0.000 -0.254) 0.254 3.926 ( 0.000 0.000 -0.254) 0.254 4.372 ( -0.000 -0.000 0.129) 0.129 4.372 ( 0.000 0.000 0.129) 0.129 4.507 ( 0.000 0.000 -0.985) 0.985 5.739 ( 0.000 0.000 1.855) 1.855 22.378 ( -0.000 -0.000 -0.728) 0.728 22.378 ( -0.000 0.000 -0.728) 0.728 23.594 ( 0.000 0.000 -0.997) 0.997 23.594 ( -0.000 0.000 -0.997) 0.997 23.646 ( 0.000 0.000 0.380) 0.380 29.329 ( 0.000 0.000 0.187) 0.187 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 8.132 0.000 6.259) 10.262 1.182 ( 10.488 0.000 10.614) 14.921 1.853 ( -1.972 0.000 7.522) 7.777 2.108 ( 3.665 0.000 -3.355) 4.969 2.168 ( 7.210 0.000 0.618) 7.237 2.657 ( 12.945 0.000 -12.899) 18.274 3.870 ( -4.041 0.000 -0.048) 4.042 3.912 ( -1.299 0.000 -0.359) 1.348 4.319 ( -4.844 0.000 0.313) 4.854 4.352 ( -1.955 0.000 0.162) 1.962 4.587 ( 6.124 0.000 -1.433) 6.289 5.632 ( -8.791 0.000 2.683) 9.191 22.403 ( 2.396 0.000 -0.737) 2.507 22.846 ( 38.900 0.000 -5.000) 39.220 23.571 ( -2.206 0.000 -1.001) 2.422 23.641 ( -0.380 0.000 0.383) 0.539 23.653 ( 5.214 0.000 -1.151) 5.340 28.822 ( -44.998 0.000 2.353) 45.059 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 5.471 0.000 16.815) 17.682 1.350 ( 12.870 0.000 4.340) 13.582 1.861 ( 0.914 0.000 -15.829) 15.856 2.210 ( 5.687 0.000 -2.420) 6.180 2.443 ( 20.276 0.000 5.885) 21.113 2.978 ( 16.252 0.000 -5.035) 17.014 3.805 ( -1.451 0.000 0.185) 1.463 3.874 ( -2.165 0.000 -0.620) 2.251 4.183 ( -7.754 0.000 0.093) 7.754 4.291 ( -3.806 0.000 0.231) 3.813 4.708 ( 4.741 0.000 -1.228) 4.897 5.437 ( -8.979 0.000 3.210) 9.536 22.477 ( 4.616 0.000 -0.762) 4.678 23.503 ( -4.273 0.000 -1.009) 4.390 23.575 ( 6.437 0.000 -0.899) 6.499 23.726 ( 18.623 0.000 -0.491) 18.629 23.817 ( 18.389 0.000 -8.247) 20.154 27.667 ( -60.231 0.000 4.146) 60.373 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 6.097 0.000 12.475) 13.885 1.639 ( 14.352 0.000 2.600) 14.586 1.868 ( 0.069 0.000 -18.393) 18.394 2.326 ( 4.906 0.000 -1.321) 5.081 2.948 ( 25.749 0.000 6.561) 26.572 3.284 ( 12.140 0.000 -4.702) 13.019 3.829 ( -1.894 0.000 -0.885) 2.090 3.830 ( 4.190 0.000 1.453) 4.435 4.012 ( -8.250 0.000 -0.412) 8.261 4.195 ( -5.344 0.000 0.256) 5.350 4.773 ( 1.565 0.000 -0.561) 1.662 5.264 ( -7.825 0.000 2.823) 8.319 22.593 ( 6.468 0.000 -0.804) 6.518 23.394 ( -6.063 0.000 -1.012) 6.147 23.563 ( -2.020 0.000 0.300) 2.042 23.857 ( 1.406 0.000 0.061) 1.408 24.389 ( 22.378 0.000 -9.404) 24.274 26.482 ( -50.248 0.000 3.038) 50.340 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 7.091 0.000 4.347) 8.317 1.866 ( -0.456 0.000 -13.364) 13.372 1.933 ( 13.419 0.000 1.367) 13.488 2.392 ( 0.884 0.000 -0.427) 0.981 3.410 ( 12.585 0.000 4.130) 13.245 3.516 ( 15.311 0.000 -3.459) 15.697 3.808 ( 0.220 0.000 -0.928) 0.954 3.842 ( -6.906 0.000 -0.026) 6.906 3.970 ( 6.939 0.000 2.178) 7.273 4.073 ( -6.178 0.000 0.140) 6.179 4.785 ( 0.116 0.000 -0.020) 0.118 5.100 ( -7.971 0.000 2.072) 8.236 22.743 ( 7.766 0.000 -0.857) 7.813 23.253 ( -7.434 0.000 -0.998) 7.500 23.525 ( -1.212 0.000 -0.099) 1.216 23.803 ( -6.212 0.000 -0.812) 6.264 24.731 ( 11.804 0.000 -6.554) 13.501 25.638 ( -30.082 0.000 1.007) 30.099 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 5.818 0.000 -2.436) 6.307 1.834 ( -2.891 0.000 -7.760) 8.281 2.185 ( 10.300 0.000 0.608) 10.318 2.349 ( -5.085 0.000 0.130) 5.087 3.553 ( 5.409 0.000 -1.716) 5.674 3.671 ( -5.417 0.000 -1.075) 5.523 3.847 ( 3.457 0.000 -0.625) 3.513 3.893 ( 12.561 0.000 2.844) 12.878 3.946 ( -5.711 0.000 -0.178) 5.713 4.049 ( -1.315 0.000 3.163) 3.425 4.814 ( 3.475 0.000 0.382) 3.496 4.935 ( -7.498 0.000 1.155) 7.586 22.913 ( 8.372 0.000 -0.915) 8.422 23.088 ( -8.243 0.000 -0.965) 8.300 23.534 ( 2.648 0.000 -0.735) 2.748 23.644 ( -7.501 0.000 -1.136) 7.587 24.942 ( 9.663 0.000 -3.773) 10.373 25.186 ( -15.004 0.000 -1.230) 15.054 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 8.774 8.774 6.250) 13.893 1.247 ( 5.556 5.556 12.682) 14.919 1.830 ( -0.392 -0.392 -2.657) 2.715 2.176 ( 4.939 4.939 -3.771) 7.938 2.240 ( 7.783 7.783 2.913) 11.386 2.767 ( 9.924 9.924 -8.343) 16.327 3.821 ( -2.873 -2.873 -0.298) 4.074 3.926 ( 0.010 0.010 -0.181) 0.182 4.231 ( -5.781 -5.781 0.579) 8.196 4.383 ( 0.493 0.493 0.063) 0.700 4.627 ( 3.334 3.334 -1.662) 4.999 5.541 ( -7.665 -7.665 3.059) 11.264 22.331 ( -1.835 -1.835 -0.503) 2.644 23.305 ( 34.628 34.628 -7.033) 49.474 23.512 ( -3.993 -3.993 -1.033) 5.741 23.631 ( -0.910 -0.910 0.404) 1.349 23.742 ( 6.640 6.640 -1.548) 9.517 28.385 ( -38.988 -38.988 3.425) 55.244 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 4.943 1.601 14.365) 15.275 1.461 ( 12.185 8.910 5.666) 16.123 1.847 ( 1.195 -0.642 -15.894) 15.952 2.292 ( 5.923 6.723 -3.269) 9.537 2.525 ( 19.319 7.877 5.501) 21.576 3.027 ( 13.689 4.571 -3.771) 14.916 3.781 ( -0.624 -1.228 -0.363) 1.424 3.906 ( -1.670 1.835 -0.117) 2.484 4.098 ( -6.685 -5.571 0.620) 8.724 4.358 ( -2.945 3.750 0.012) 4.768 4.698 ( 2.904 -0.886 -1.539) 3.404 5.362 ( -8.602 -6.650 3.197) 11.333 22.358 ( 3.816 -7.357 -0.486) 8.302 23.415 ( -5.270 -6.595 -1.022) 8.503 23.597 ( -1.879 -0.886 0.391) 2.114 23.863 ( 7.621 8.429 1.103) 11.417 24.074 ( 31.259 24.535 -11.363) 41.331 27.373 ( -53.218 -26.433 3.923) 59.550 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 6.132 0.873 9.837) 11.624 1.729 ( 12.893 7.718 3.254) 15.375 1.870 ( 1.397 0.653 -16.274) 16.347 2.409 ( 4.815 7.225 -1.909) 8.890 2.991 ( 23.527 4.081 5.823) 24.578 3.292 ( 10.842 0.702 -3.836) 11.522 3.799 ( 1.735 -0.710 -0.191) 1.884 3.878 ( 0.086 2.195 1.076) 2.447 3.959 ( -6.368 -3.547 -0.100) 7.290 4.265 ( -5.679 5.171 0.004) 7.681 4.738 ( 0.962 -3.142 -0.981) 3.430 5.194 ( -7.571 -6.407 2.743) 10.291 22.472 ( 6.732 -8.939 -0.592) 11.207 23.290 ( -6.652 -8.220 -0.994) 10.621 23.552 ( -2.179 -1.597 0.321) 2.721 23.952 ( 0.788 7.094 0.004) 7.138 24.608 ( 18.804 18.240 -9.179) 27.759 26.322 ( -44.442 -14.267 2.456) 46.740 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 7.009 0.568 2.714) 7.538 1.867 ( 0.341 0.633 -10.853) 10.877 2.020 ( 12.219 7.261 0.855) 14.239 2.471 ( 0.585 7.071 -0.568) 7.118 3.410 ( 11.405 -0.021 3.789) 12.018 3.507 ( 14.105 -0.936 -3.062) 14.463 3.808 ( -2.248 -0.577 0.810) 2.458 3.834 ( -1.997 0.282 -1.322) 2.411 3.961 ( 5.130 -0.698 2.398) 5.705 4.131 ( -6.821 4.846 -0.184) 8.369 4.747 ( 0.267 -3.473 -0.411) 3.508 5.039 ( -7.413 -5.690 2.035) 9.563 22.628 ( 8.072 -8.968 -0.704) 12.087 23.140 ( -7.658 -8.974 -0.966) 11.837 23.519 ( -0.580 -1.254 -0.012) 1.382 23.879 ( -7.524 5.083 -0.610) 9.101 24.888 ( 9.237 13.523 -6.694) 17.692 25.590 ( -25.295 -4.024 0.389) 25.616 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 5.863 0.476 -2.887) 6.553 1.840 ( -2.900 0.633 -7.088) 7.684 2.258 ( 9.999 6.497 0.815) 11.952 2.421 ( -5.317 6.548 0.259) 8.439 3.547 ( 5.209 -0.841 -1.338) 5.443 3.652 ( -4.108 -1.887 -0.613) 4.562 3.859 ( 7.384 -0.119 2.265) 7.724 3.890 ( 7.397 1.095 -0.541) 7.497 3.981 ( -5.577 2.283 1.341) 6.174 4.024 ( -2.322 -1.196 1.363) 2.946 4.777 ( 3.297 -3.327 0.230) 4.690 4.888 ( -6.776 -4.366 1.153) 8.143 22.801 ( 8.358 -8.884 -0.814) 12.225 22.974 ( -8.143 -9.037 -0.914) 12.199 23.549 ( 3.911 0.159 -0.506) 3.947 23.688 ( -9.029 2.376 -0.816) 9.372 25.045 ( 6.968 9.317 -4.220) 12.376 25.225 ( -11.424 3.891 -1.824) 12.206 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 3.597 3.597 10.890) 12.019 1.689 ( 12.073 12.073 5.111) 17.822 1.851 ( 1.112 1.112 -15.359) 15.439 2.448 ( 7.582 7.582 -3.919) 11.416 2.767 ( 14.919 14.919 4.514) 21.576 3.158 ( 7.504 7.504 -1.624) 10.736 3.773 ( 0.561 0.561 -0.560) 0.971 3.927 ( 0.048 0.048 0.120) 0.138 3.983 ( -5.229 -5.229 1.388) 7.524 4.407 ( 0.557 0.557 -0.165) 0.805 4.676 ( -1.102 -1.102 -1.929) 2.480 5.191 ( -8.915 -8.915 2.979) 12.955 22.269 ( -0.703 -0.703 -0.255) 1.027 23.264 ( -7.608 -7.608 -0.985) 10.805 23.554 ( -2.801 -2.801 0.402) 3.981 24.021 ( 6.075 6.075 0.270) 8.596 24.621 ( 24.185 24.185 -10.096) 35.662 26.677 ( -36.980 -36.980 2.788) 52.372 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 5.434 2.616 4.951) 7.803 1.875 ( 2.083 3.154 -10.190) 10.868 1.955 ( 11.846 9.651 1.865) 15.393 2.590 ( 5.525 9.222 -3.087) 11.184 3.116 ( 17.424 7.760 4.021) 19.493 3.312 ( 6.698 1.149 -1.390) 6.936 3.801 ( 1.814 0.868 -0.160) 2.017 3.880 ( -4.102 -2.476 1.797) 5.117 3.924 ( -0.081 0.649 0.138) 0.668 4.370 ( -4.114 4.327 -0.223) 5.975 4.658 ( -0.545 -4.088 -1.812) 4.505 5.016 ( -7.578 -10.089 2.497) 12.862 22.317 ( 4.839 -4.681 -0.346) 6.741 23.102 ( -7.901 -9.286 -0.902) 12.226 23.494 ( -2.597 -3.673 0.323) 4.509 24.077 ( -1.710 3.465 0.002) 3.864 25.020 ( 13.714 18.809 -8.363) 24.735 25.957 ( -29.292 -18.488 0.730) 34.646 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 6.556 1.807 -0.344) 6.809 1.897 ( -0.023 2.146 -8.426) 8.695 2.203 ( 11.475 9.478 2.360) 15.069 2.657 ( 0.352 9.949 -1.041) 10.010 3.401 ( 6.024 -1.481 1.489) 6.379 3.475 ( 11.415 -1.886 -0.266) 11.572 3.796 ( -1.900 -0.032 1.877) 2.671 3.859 ( 2.574 1.843 -1.292) 3.420 3.948 ( 1.913 -0.470 1.846) 2.700 4.247 ( -7.185 5.743 -0.337) 9.204 4.656 ( 0.494 -4.720 -1.204) 4.896 4.876 ( -5.895 -9.426 1.892) 11.278 22.450 ( 7.373 -6.967 -0.512) 10.157 22.937 ( -7.849 -9.744 -0.838) 12.540 23.461 ( -0.074 -4.006 0.121) 4.008 23.935 ( -11.087 -0.925 -0.156) 11.127 25.213 ( 5.604 15.792 -6.503) 17.975 25.515 ( -13.176 -2.009 -1.523) 13.415 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 5.919 1.507 -3.661) 7.121 1.864 ( -3.229 1.715 -5.916) 6.955 2.426 ( 9.719 8.798 1.511) 13.196 2.595 ( -5.990 9.306 0.586) 11.083 3.500 ( 4.585 -4.247 -0.812) 6.302 3.581 ( -1.938 -5.030 -0.013) 5.390 3.847 ( 6.211 -0.001 2.701) 6.773 3.930 ( 1.431 0.124 1.018) 1.761 3.972 ( 2.099 1.527 0.554) 2.654 4.092 ( -7.149 5.167 -1.057) 8.884 4.686 ( 2.619 -4.980 -0.096) 5.627 4.765 ( -4.720 -6.952 1.071) 8.471 22.611 ( 7.873 -8.289 -0.658) 11.451 22.774 ( -7.733 -9.234 -0.772) 12.068 23.510 ( 5.203 -3.778 -0.124) 6.431 23.685 ( -11.152 -3.139 -0.236) 11.588 25.290 ( 2.521 12.866 -4.859) 13.982 25.350 ( -4.167 7.949 -3.365) 9.585 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 4.465 4.465 0.316) 6.323 1.925 ( 1.958 1.958 -8.913) 9.333 2.177 ( 10.646 10.646 4.365) 15.676 2.767 ( 7.215 7.215 -3.843) 10.903 3.297 ( 8.588 8.588 2.468) 12.394 3.326 ( 0.088 0.088 1.147) 1.153 3.818 ( -0.541 -0.541 2.116) 2.250 3.852 ( 1.303 1.303 -0.686) 1.966 3.931 ( 0.154 0.154 0.722) 0.754 4.425 ( 0.286 0.286 -0.537) 0.672 4.588 ( -2.175 -2.175 -1.882) 3.606 4.804 ( -9.261 -9.261 2.103) 13.265 22.286 ( 1.374 1.374 -0.370) 1.978 22.914 ( -8.500 -8.500 -0.780) 12.046 23.416 ( -3.379 -3.379 0.284) 4.788 24.049 ( -6.626 -6.626 0.201) 9.372 25.339 ( 11.247 11.247 -6.705) 17.261 25.641 ( -10.225 -10.225 -2.152) 14.619 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 5.957 3.738 -2.594) 7.496 1.947 ( -0.150 2.337 -6.429) 6.842 2.391 ( 9.872 8.158 3.456) 13.265 2.860 ( 0.622 9.075 -1.980) 9.309 3.309 ( -0.048 -7.397 1.256) 7.503 3.450 ( 4.269 -0.803 0.715) 4.403 3.811 ( 0.954 1.390 1.884) 2.528 3.912 ( 2.994 3.104 0.009) 4.313 3.945 ( 2.057 0.527 0.581) 2.202 4.358 ( -6.408 4.720 -0.326) 7.966 4.570 ( 0.149 -3.233 -1.335) 3.501 4.666 ( -3.792 -10.215 1.505) 11.000 22.357 ( 4.947 -1.940 -0.505) 5.338 22.749 ( -7.281 -7.985 -0.715) 10.830 23.370 ( -0.571 -4.248 0.199) 4.291 23.828 ( -12.986 -8.695 0.270) 15.630 25.486 ( 3.054 8.383 -2.607) 9.295 25.542 ( -0.051 5.789 -7.209) 9.246 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 5.701 3.234 -4.055) 7.707 1.911 ( -3.282 2.746 -5.039) 6.611 2.593 ( 9.505 6.520 2.387) 11.771 2.778 ( -7.526 7.447 1.104) 10.645 3.360 ( 4.522 -8.650 -0.801) 9.794 3.453 ( -3.281 -6.721 -0.684) 7.510 3.865 ( 3.477 1.600 2.231) 4.430 3.921 ( -1.383 0.243 2.098) 2.525 4.049 ( 6.570 4.437 -0.713) 7.960 4.201 ( -7.786 4.941 -0.422) 9.231 4.585 ( 1.194 -4.397 -0.320) 4.568 4.615 ( -1.696 -6.944 0.726) 7.184 22.476 ( 6.149 -4.555 -0.619) 7.677 22.607 ( -6.448 -6.561 -0.686) 9.225 23.409 ( 4.636 -5.403 0.140) 7.121 23.570 ( -10.619 -7.168 0.176) 12.813 25.526 ( 1.720 9.149 -3.883) 10.086 25.552 ( -0.355 10.638 -6.369) 12.404 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 5.408 5.408 -3.635) 8.468 1.983 ( 0.879 0.879 -5.177) 5.325 2.542 ( 6.615 6.615 3.376) 9.946 3.021 ( 4.721 4.721 -3.184) 7.396 3.122 ( -8.113 -8.113 3.425) 11.974 3.413 ( -3.158 -3.158 -1.242) 4.636 3.852 ( 2.484 2.484 1.995) 4.040 3.940 ( 0.289 0.289 1.358) 1.418 4.017 ( 5.429 5.429 -0.223) 7.682 4.432 ( 0.108 0.108 -0.810) 0.825 4.467 ( -5.901 -5.901 2.061) 8.596 4.528 ( -1.368 -1.368 -1.248) 2.302 22.359 ( 1.811 1.811 -0.601) 2.630 22.606 ( -5.820 -5.820 -0.688) 8.260 23.302 ( -1.905 -1.905 0.251) 2.706 23.613 ( -10.774 -10.774 0.409) 15.242 25.603 ( 5.005 5.005 -3.324) 7.820 25.683 ( 4.940 4.940 -7.737) 10.424 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 4.898 4.641 -4.065) 7.878 1.973 ( -1.991 2.950 -4.479) 5.721 2.686 ( 7.634 2.515 2.765) 8.500 2.873 ( -10.182 0.632 2.291) 10.456 3.188 ( 6.484 -5.962 -1.910) 9.013 3.318 ( -5.664 -5.917 -1.982) 8.427 3.905 ( 2.233 1.973 2.019) 3.599 3.937 ( -0.773 1.004 1.736) 2.149 4.144 ( 6.507 4.514 0.130) 7.921 4.288 ( -7.352 3.065 0.489) 7.980 4.489 ( 1.450 -4.811 0.021) 5.025 4.510 ( -0.702 -2.853 -0.426) 2.969 22.418 ( 3.567 -1.159 -0.689) 3.813 22.501 ( -4.367 -3.711 -0.713) 5.775 23.305 ( 2.547 -4.076 0.322) 4.817 23.414 ( -7.732 -7.169 0.396) 10.551 25.695 ( 3.422 6.760 -5.139) 9.155 25.733 ( 0.026 6.401 -6.553) 9.161 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 3.362 3.362 -4.009) 6.219 2.018 ( 0.755 0.755 -4.141) 4.276 2.724 ( 2.134 2.134 2.488) 3.911 2.804 ( -5.212 -5.212 2.580) 7.810 3.153 ( 1.575 1.575 -2.480) 3.333 3.214 ( -3.985 -3.985 -2.349) 6.105 3.940 ( 1.231 1.231 1.830) 2.526 3.951 ( 0.177 0.177 1.685) 1.704 4.235 ( 4.080 4.080 0.839) 5.830 4.304 ( -1.934 -1.934 1.365) 3.057 4.436 ( 0.041 0.041 -0.840) 0.842 4.462 ( -1.867 -1.867 -0.532) 2.693 22.417 ( 0.790 0.790 -0.776) 1.361 22.445 ( -1.880 -1.880 -0.782) 2.771 23.255 ( -0.476 -0.476 0.457) 0.813 23.292 ( -4.047 -4.047 0.493) 5.744 25.799 ( 3.012 3.012 -5.987) 7.348 25.816 ( 1.502 1.502 -6.462) 6.802 =================== 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 3/15246 10.0 803.263 803.263 1614.401 -0.000 -0.000 0.000 3/15246 20.0 260.874 260.874 235.385 -0.000 -0.000 0.000 3/15246 30.0 96.526 96.526 70.562 -0.000 -0.000 0.000 3/15246 40.0 53.123 53.123 35.723 -0.000 -0.000 0.000 3/15246 50.0 36.529 36.529 23.344 -0.000 -0.000 0.000 3/15246 60.0 28.135 28.135 17.381 -0.000 -0.000 0.000 3/15246 70.0 23.076 23.076 13.927 -0.000 -0.000 0.000 3/15246 80.0 19.670 19.670 11.678 -0.000 -0.000 0.000 3/15246 90.0 17.201 17.201 10.090 -0.000 -0.000 0.000 3/15246 100.0 15.314 15.314 8.904 -0.000 -0.000 0.000 3/15246 110.0 13.814 13.814 7.979 -0.000 -0.000 0.000 3/15246 120.0 12.586 12.586 7.235 -0.000 -0.000 0.000 3/15246 130.0 11.555 11.555 6.620 -0.000 -0.000 0.000 3/15246 140.0 10.673 10.673 6.100 -0.000 -0.000 0.000 3/15246 150.0 9.905 9.905 5.655 -0.000 -0.000 0.000 3/15246 160.0 9.230 9.230 5.267 -0.000 -0.000 0.000 3/15246 170.0 8.630 8.630 4.926 -0.000 -0.000 0.000 3/15246 180.0 8.092 8.092 4.623 -0.000 -0.000 0.000 3/15246 190.0 7.609 7.609 4.353 -0.000 -0.000 0.000 3/15246 200.0 7.171 7.171 4.109 -0.000 -0.000 0.000 3/15246 210.0 6.774 6.774 3.889 -0.000 -0.000 0.000 3/15246 220.0 6.413 6.413 3.690 -0.000 -0.000 0.000 3/15246 230.0 6.084 6.084 3.508 -0.000 -0.000 0.000 3/15246 240.0 5.783 5.783 3.342 -0.000 -0.000 0.000 3/15246 250.0 5.507 5.507 3.190 -0.000 -0.000 0.000 3/15246 260.0 5.253 5.253 3.050 -0.000 -0.000 0.000 3/15246 270.0 5.020 5.020 2.921 -0.000 -0.000 0.000 3/15246 280.0 4.805 4.805 2.802 -0.000 -0.000 0.000 3/15246 290.0 4.607 4.607 2.692 -0.000 -0.000 0.000 3/15246 300.0 4.423 4.423 2.590 -0.000 -0.000 0.000 3/15246 310.0 4.252 4.252 2.495 -0.000 -0.000 0.000 3/15246 320.0 4.094 4.094 2.406 -0.000 -0.000 0.000 3/15246 330.0 3.946 3.946 2.324 -0.000 -0.000 0.000 3/15246 340.0 3.808 3.808 2.246 -0.000 -0.000 0.000 3/15246 350.0 3.680 3.680 2.174 -0.000 -0.000 0.000 3/15246 360.0 3.559 3.559 2.106 -0.000 -0.000 0.000 3/15246 370.0 3.447 3.447 2.042 -0.000 -0.000 0.000 3/15246 380.0 3.341 3.341 1.982 -0.000 -0.000 0.000 3/15246 390.0 3.241 3.241 1.925 -0.000 -0.000 0.000 3/15246 400.0 3.147 3.147 1.872 -0.000 -0.000 0.000 3/15246 410.0 3.058 3.058 1.821 -0.000 -0.000 0.000 3/15246 420.0 2.974 2.974 1.773 -0.000 -0.000 0.000 3/15246 430.0 2.895 2.895 1.727 -0.000 -0.000 0.000 3/15246 440.0 2.820 2.820 1.684 -0.000 -0.000 0.000 3/15246 450.0 2.748 2.748 1.643 -0.000 -0.000 0.000 3/15246 460.0 2.680 2.680 1.604 -0.000 -0.000 0.000 3/15246 470.0 2.616 2.616 1.566 -0.000 -0.000 0.000 3/15246 480.0 2.554 2.554 1.531 -0.000 -0.000 0.000 3/15246 490.0 2.496 2.496 1.497 -0.000 -0.000 0.000 3/15246 500.0 2.440 2.440 1.464 -0.000 -0.000 0.000 3/15246 510.0 2.387 2.387 1.433 -0.000 -0.000 0.000 3/15246 520.0 2.335 2.335 1.404 -0.000 -0.000 0.000 3/15246 530.0 2.287 2.287 1.375 -0.000 -0.000 0.000 3/15246 540.0 2.240 2.240 1.348 -0.000 -0.000 0.000 3/15246 550.0 2.195 2.195 1.321 -0.000 -0.000 0.000 3/15246 560.0 2.152 2.152 1.296 -0.000 -0.000 0.000 3/15246 570.0 2.110 2.110 1.272 -0.000 -0.000 0.000 3/15246 580.0 2.070 2.070 1.248 -0.000 -0.000 0.000 3/15246 590.0 2.032 2.032 1.226 -0.000 -0.000 0.000 3/15246 600.0 1.995 1.995 1.204 -0.000 -0.000 0.000 3/15246 610.0 1.960 1.960 1.183 -0.000 -0.000 0.000 3/15246 620.0 1.925 1.925 1.163 -0.000 -0.000 0.000 3/15246 630.0 1.892 1.892 1.143 -0.000 -0.000 0.000 3/15246 640.0 1.860 1.860 1.124 -0.000 -0.000 0.000 3/15246 650.0 1.830 1.830 1.106 -0.000 -0.000 0.000 3/15246 660.0 1.800 1.800 1.088 -0.000 -0.000 0.000 3/15246 670.0 1.771 1.771 1.071 -0.000 -0.000 0.000 3/15246 680.0 1.743 1.743 1.055 -0.000 -0.000 0.000 3/15246 690.0 1.716 1.716 1.039 -0.000 -0.000 0.000 3/15246 700.0 1.690 1.690 1.023 -0.000 -0.000 0.000 3/15246 710.0 1.664 1.664 1.008 -0.000 -0.000 0.000 3/15246 720.0 1.640 1.640 0.993 -0.000 -0.000 0.000 3/15246 730.0 1.616 1.616 0.979 -0.000 -0.000 0.000 3/15246 740.0 1.593 1.593 0.965 -0.000 -0.000 0.000 3/15246 750.0 1.570 1.570 0.952 -0.000 -0.000 0.000 3/15246 760.0 1.548 1.548 0.939 -0.000 -0.000 0.000 3/15246 770.0 1.527 1.527 0.926 -0.000 -0.000 0.000 3/15246 780.0 1.506 1.506 0.914 -0.000 -0.000 0.000 3/15246 790.0 1.486 1.486 0.902 -0.000 -0.000 0.000 3/15246 800.0 1.467 1.467 0.890 -0.000 -0.000 0.000 3/15246 810.0 1.448 1.448 0.879 -0.000 -0.000 0.000 3/15246 820.0 1.429 1.429 0.868 -0.000 -0.000 0.000 3/15246 830.0 1.411 1.411 0.857 -0.000 -0.000 0.000 3/15246 840.0 1.394 1.394 0.846 -0.000 -0.000 0.000 3/15246 850.0 1.376 1.376 0.836 -0.000 -0.000 0.000 3/15246 860.0 1.360 1.360 0.826 -0.000 -0.000 0.000 3/15246 870.0 1.343 1.343 0.816 -0.000 -0.000 0.000 3/15246 880.0 1.327 1.327 0.806 -0.000 -0.000 0.000 3/15246 890.0 1.312 1.312 0.797 -0.000 -0.000 0.000 3/15246 900.0 1.297 1.297 0.788 -0.000 -0.000 0.000 3/15246 910.0 1.282 1.282 0.779 -0.000 -0.000 0.000 3/15246 920.0 1.267 1.267 0.770 -0.000 -0.000 0.000 3/15246 930.0 1.253 1.253 0.762 -0.000 -0.000 0.000 3/15246 940.0 1.239 1.239 0.754 -0.000 -0.000 0.000 3/15246 950.0 1.226 1.226 0.745 -0.000 -0.000 0.000 3/15246 960.0 1.212 1.212 0.737 -0.000 -0.000 0.000 3/15246 970.0 1.200 1.200 0.730 -0.000 -0.000 0.000 3/15246 980.0 1.187 1.187 0.722 -0.000 -0.000 0.000 3/15246 990.0 1.174 1.174 0.715 -0.000 -0.000 0.000 3/15246 1000.0 1.162 1.162 0.707 -0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:41:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|