----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:42:04]------------------------- 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 4.046423360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.046423360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745390310000000 Atomic positions (fractional): *1 Pr 0.00000000000000 0.50000000000000 0.17664713926424 140.908 2 Pr 0.50000000000000 0.00000000000000 0.82335286073576 140.908 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *5 Cl 0.00000000000000 0.50000000000000 0.62719715503946 35.453 6 Cl 0.50000000000000 0.00000000000000 0.37280284496054 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.046423360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.046423360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745390310000000 Atomic positions (fractional): *1 Pr 0.00000000000000 0.50000000000000 0.17664713926424 140.908 > 1 2 Pr 0.50000000000000 0.00000000000000 0.82335286073576 140.908 > 2 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 *5 Cl 0.00000000000000 0.50000000000000 0.62719715503946 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.37280284496054 35.453 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.139270080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.139270080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.490780620000001 Atomic positions (fractional): *1 Pr 0.00000000000000 0.16666666666667 0.08832356963212 140.908 > 1 2 Pr 0.33333333333333 0.16666666666667 0.08832356963212 140.908 > 1 3 Pr 0.66666666666667 0.16666666666667 0.08832356963212 140.908 > 1 4 Pr 0.00000000000000 0.50000000000000 0.08832356963212 140.908 > 1 5 Pr 0.33333333333333 0.50000000000000 0.08832356963212 140.908 > 1 6 Pr 0.66666666666667 0.50000000000000 0.08832356963212 140.908 > 1 7 Pr 0.00000000000000 0.83333333333333 0.08832356963212 140.908 > 1 8 Pr 0.33333333333333 0.83333333333333 0.08832356963212 140.908 > 1 9 Pr 0.66666666666667 0.83333333333333 0.08832356963212 140.908 > 1 10 Pr 0.00000000000000 0.16666666666667 0.58832356963212 140.908 > 1 11 Pr 0.33333333333333 0.16666666666667 0.58832356963212 140.908 > 1 12 Pr 0.66666666666667 0.16666666666667 0.58832356963212 140.908 > 1 13 Pr 0.00000000000000 0.50000000000000 0.58832356963212 140.908 > 1 14 Pr 0.33333333333333 0.50000000000000 0.58832356963212 140.908 > 1 15 Pr 0.66666666666667 0.50000000000000 0.58832356963212 140.908 > 1 16 Pr 0.00000000000000 0.83333333333333 0.58832356963212 140.908 > 1 17 Pr 0.33333333333333 0.83333333333333 0.58832356963212 140.908 > 1 18 Pr 0.66666666666667 0.83333333333333 0.58832356963212 140.908 > 1 19 Pr 0.16666666666667 0.00000000000000 0.41167643036788 140.908 > 2 20 Pr 0.50000000000000 0.00000000000000 0.41167643036788 140.908 > 2 21 Pr 0.83333333333333 0.00000000000000 0.41167643036788 140.908 > 2 22 Pr 0.16666666666667 0.33333333333333 0.41167643036788 140.908 > 2 23 Pr 0.50000000000000 0.33333333333333 0.41167643036788 140.908 > 2 24 Pr 0.83333333333333 0.33333333333333 0.41167643036788 140.908 > 2 25 Pr 0.16666666666667 0.66666666666667 0.41167643036788 140.908 > 2 26 Pr 0.50000000000000 0.66666666666667 0.41167643036788 140.908 > 2 27 Pr 0.83333333333333 0.66666666666667 0.41167643036788 140.908 > 2 28 Pr 0.16666666666667 0.00000000000000 0.91167643036788 140.908 > 2 29 Pr 0.50000000000000 0.00000000000000 0.91167643036788 140.908 > 2 30 Pr 0.83333333333333 0.00000000000000 0.91167643036788 140.908 > 2 31 Pr 0.16666666666667 0.33333333333333 0.91167643036788 140.908 > 2 32 Pr 0.50000000000000 0.33333333333333 0.91167643036788 140.908 > 2 33 Pr 0.83333333333333 0.33333333333333 0.91167643036788 140.908 > 2 34 Pr 0.16666666666667 0.66666666666667 0.91167643036788 140.908 > 2 35 Pr 0.50000000000000 0.66666666666667 0.91167643036788 140.908 > 2 36 Pr 0.83333333333333 0.66666666666667 0.91167643036788 140.908 > 2 *37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 3 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 3 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 3 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 3 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 3 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 3 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 3 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 3 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 3 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 3 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 3 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 3 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 3 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 3 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 3 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 3 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 3 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 4 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 4 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 4 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 4 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 4 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 4 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 4 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 4 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 4 *73 Cl 0.00000000000000 0.16666666666667 0.31359857751973 35.453 > 5 74 Cl 0.33333333333333 0.16666666666667 0.31359857751973 35.453 > 5 75 Cl 0.66666666666667 0.16666666666667 0.31359857751973 35.453 > 5 76 Cl 0.00000000000000 0.50000000000000 0.31359857751973 35.453 > 5 77 Cl 0.33333333333333 0.50000000000000 0.31359857751973 35.453 > 5 78 Cl 0.66666666666667 0.50000000000000 0.31359857751973 35.453 > 5 79 Cl 0.00000000000000 0.83333333333333 0.31359857751973 35.453 > 5 80 Cl 0.33333333333333 0.83333333333333 0.31359857751973 35.453 > 5 81 Cl 0.66666666666667 0.83333333333333 0.31359857751973 35.453 > 5 82 Cl 0.00000000000000 0.16666666666667 0.81359857751973 35.453 > 5 83 Cl 0.33333333333333 0.16666666666667 0.81359857751973 35.453 > 5 84 Cl 0.66666666666667 0.16666666666667 0.81359857751973 35.453 > 5 85 Cl 0.00000000000000 0.50000000000000 0.81359857751973 35.453 > 5 86 Cl 0.33333333333333 0.50000000000000 0.81359857751973 35.453 > 5 87 Cl 0.66666666666667 0.50000000000000 0.81359857751973 35.453 > 5 88 Cl 0.00000000000000 0.83333333333333 0.81359857751973 35.453 > 5 89 Cl 0.33333333333333 0.83333333333333 0.81359857751973 35.453 > 5 90 Cl 0.66666666666667 0.83333333333333 0.81359857751973 35.453 > 5 91 Cl 0.16666666666667 0.00000000000000 0.18640142248027 35.453 > 6 92 Cl 0.50000000000000 0.00000000000000 0.18640142248027 35.453 > 6 93 Cl 0.83333333333333 0.00000000000000 0.18640142248027 35.453 > 6 94 Cl 0.16666666666667 0.33333333333333 0.18640142248027 35.453 > 6 95 Cl 0.50000000000000 0.33333333333333 0.18640142248027 35.453 > 6 96 Cl 0.83333333333333 0.33333333333333 0.18640142248027 35.453 > 6 97 Cl 0.16666666666667 0.66666666666667 0.18640142248027 35.453 > 6 98 Cl 0.50000000000000 0.66666666666667 0.18640142248027 35.453 > 6 99 Cl 0.83333333333333 0.66666666666667 0.18640142248027 35.453 > 6 100 Cl 0.16666666666667 0.00000000000000 0.68640142248027 35.453 > 6 101 Cl 0.50000000000000 0.00000000000000 0.68640142248027 35.453 > 6 102 Cl 0.83333333333333 0.00000000000000 0.68640142248027 35.453 > 6 103 Cl 0.16666666666667 0.33333333333333 0.68640142248027 35.453 > 6 104 Cl 0.50000000000000 0.33333333333333 0.68640142248027 35.453 > 6 105 Cl 0.83333333333333 0.33333333333333 0.68640142248027 35.453 > 6 106 Cl 0.16666666666667 0.66666666666667 0.68640142248027 35.453 > 6 107 Cl 0.50000000000000 0.66666666666667 0.68640142248027 35.453 > 6 108 Cl 0.83333333333333 0.66666666666667 0.68640142248027 35.453 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5533042 0.0000000 0.0000000 0.0000000 4.5533042 0.0000000 0.0000000 0.0000000 4.3322752 -------------------------- Born effective charges -------------------------- 1 Pr 4.2207445 0.0000000 0.0000000 0.0000000 4.2207445 0.0000000 0.0000000 0.0000000 3.6145940 2 Pr 4.2207445 0.0000000 0.0000000 0.0000000 4.2207445 0.0000000 0.0000000 0.0000000 3.6145940 3 O -2.8793544 0.0000000 0.0000000 0.0000000 -2.8793544 0.0000000 0.0000000 0.0000000 -2.1219312 4 O -2.8793544 0.0000000 0.0000000 0.0000000 -2.8793544 0.0000000 0.0000000 0.0000000 -2.1219312 5 Cl -1.3413901 0.0000000 0.0000000 0.0000000 -1.3413901 0.0000000 0.0000000 0.0000000 -1.4926627 6 Cl -1.3413901 0.0000000 0.0000000 0.0000000 -1.3413901 0.0000000 0.0000000 0.0000000 -1.4926627 ---------------------------------------------------------------------------- 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: 0.151 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.156 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:42:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:42:08]------------------------- 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 4.046423360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.046423360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745390310000000 Atomic positions (fractional): 1 Pr 0.00000000000000 0.50000000000000 0.17664713926424 140.908 2 Pr 0.50000000000000 0.00000000000000 0.82335286073576 140.908 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Cl 0.00000000000000 0.50000000000000 0.62719715503946 35.453 6 Cl 0.50000000000000 0.00000000000000 0.37280284496054 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.139270080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.139270080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.490780620000001 Atomic positions (fractional): 1 Pr 0.00000000000000 0.16666666666667 0.08832356963212 140.908 > 1 2 Pr 0.33333333333333 0.16666666666667 0.08832356963212 140.908 > 1 3 Pr 0.66666666666667 0.16666666666667 0.08832356963212 140.908 > 1 4 Pr 0.00000000000000 0.50000000000000 0.08832356963212 140.908 > 1 5 Pr 0.33333333333333 0.50000000000000 0.08832356963212 140.908 > 1 6 Pr 0.66666666666667 0.50000000000000 0.08832356963212 140.908 > 1 7 Pr 0.00000000000000 0.83333333333333 0.08832356963212 140.908 > 1 8 Pr 0.33333333333333 0.83333333333333 0.08832356963212 140.908 > 1 9 Pr 0.66666666666667 0.83333333333333 0.08832356963212 140.908 > 1 10 Pr 0.00000000000000 0.16666666666667 0.58832356963212 140.908 > 1 11 Pr 0.33333333333333 0.16666666666667 0.58832356963212 140.908 > 1 12 Pr 0.66666666666667 0.16666666666667 0.58832356963212 140.908 > 1 13 Pr 0.00000000000000 0.50000000000000 0.58832356963212 140.908 > 1 14 Pr 0.33333333333333 0.50000000000000 0.58832356963212 140.908 > 1 15 Pr 0.66666666666667 0.50000000000000 0.58832356963212 140.908 > 1 16 Pr 0.00000000000000 0.83333333333333 0.58832356963212 140.908 > 1 17 Pr 0.33333333333333 0.83333333333333 0.58832356963212 140.908 > 1 18 Pr 0.66666666666667 0.83333333333333 0.58832356963212 140.908 > 1 19 Pr 0.16666666666667 0.00000000000000 0.41167643036788 140.908 > 19 20 Pr 0.50000000000000 0.00000000000000 0.41167643036788 140.908 > 19 21 Pr 0.83333333333333 0.00000000000000 0.41167643036788 140.908 > 19 22 Pr 0.16666666666667 0.33333333333333 0.41167643036788 140.908 > 19 23 Pr 0.50000000000000 0.33333333333333 0.41167643036788 140.908 > 19 24 Pr 0.83333333333333 0.33333333333333 0.41167643036788 140.908 > 19 25 Pr 0.16666666666667 0.66666666666667 0.41167643036788 140.908 > 19 26 Pr 0.50000000000000 0.66666666666667 0.41167643036788 140.908 > 19 27 Pr 0.83333333333333 0.66666666666667 0.41167643036788 140.908 > 19 28 Pr 0.16666666666667 0.00000000000000 0.91167643036788 140.908 > 19 29 Pr 0.50000000000000 0.00000000000000 0.91167643036788 140.908 > 19 30 Pr 0.83333333333333 0.00000000000000 0.91167643036788 140.908 > 19 31 Pr 0.16666666666667 0.33333333333333 0.91167643036788 140.908 > 19 32 Pr 0.50000000000000 0.33333333333333 0.91167643036788 140.908 > 19 33 Pr 0.83333333333333 0.33333333333333 0.91167643036788 140.908 > 19 34 Pr 0.16666666666667 0.66666666666667 0.91167643036788 140.908 > 19 35 Pr 0.50000000000000 0.66666666666667 0.91167643036788 140.908 > 19 36 Pr 0.83333333333333 0.66666666666667 0.91167643036788 140.908 > 19 37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 37 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 37 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 37 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 37 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 37 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 37 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 37 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 55 73 Cl 0.00000000000000 0.16666666666667 0.31359857751973 35.453 > 73 74 Cl 0.33333333333333 0.16666666666667 0.31359857751973 35.453 > 73 75 Cl 0.66666666666667 0.16666666666667 0.31359857751973 35.453 > 73 76 Cl 0.00000000000000 0.50000000000000 0.31359857751973 35.453 > 73 77 Cl 0.33333333333333 0.50000000000000 0.31359857751973 35.453 > 73 78 Cl 0.66666666666667 0.50000000000000 0.31359857751973 35.453 > 73 79 Cl 0.00000000000000 0.83333333333333 0.31359857751973 35.453 > 73 80 Cl 0.33333333333333 0.83333333333333 0.31359857751973 35.453 > 73 81 Cl 0.66666666666667 0.83333333333333 0.31359857751973 35.453 > 73 82 Cl 0.00000000000000 0.16666666666667 0.81359857751973 35.453 > 73 83 Cl 0.33333333333333 0.16666666666667 0.81359857751973 35.453 > 73 84 Cl 0.66666666666667 0.16666666666667 0.81359857751973 35.453 > 73 85 Cl 0.00000000000000 0.50000000000000 0.81359857751973 35.453 > 73 86 Cl 0.33333333333333 0.50000000000000 0.81359857751973 35.453 > 73 87 Cl 0.66666666666667 0.50000000000000 0.81359857751973 35.453 > 73 88 Cl 0.00000000000000 0.83333333333333 0.81359857751973 35.453 > 73 89 Cl 0.33333333333333 0.83333333333333 0.81359857751973 35.453 > 73 90 Cl 0.66666666666667 0.83333333333333 0.81359857751973 35.453 > 73 91 Cl 0.16666666666667 0.00000000000000 0.18640142248027 35.453 > 91 92 Cl 0.50000000000000 0.00000000000000 0.18640142248027 35.453 > 91 93 Cl 0.83333333333333 0.00000000000000 0.18640142248027 35.453 > 91 94 Cl 0.16666666666667 0.33333333333333 0.18640142248027 35.453 > 91 95 Cl 0.50000000000000 0.33333333333333 0.18640142248027 35.453 > 91 96 Cl 0.83333333333333 0.33333333333333 0.18640142248027 35.453 > 91 97 Cl 0.16666666666667 0.66666666666667 0.18640142248027 35.453 > 91 98 Cl 0.50000000000000 0.66666666666667 0.18640142248027 35.453 > 91 99 Cl 0.83333333333333 0.66666666666667 0.18640142248027 35.453 > 91 100 Cl 0.16666666666667 0.00000000000000 0.68640142248027 35.453 > 91 101 Cl 0.50000000000000 0.00000000000000 0.68640142248027 35.453 > 91 102 Cl 0.83333333333333 0.00000000000000 0.68640142248027 35.453 > 91 103 Cl 0.16666666666667 0.33333333333333 0.68640142248027 35.453 > 91 104 Cl 0.50000000000000 0.33333333333333 0.68640142248027 35.453 > 91 105 Cl 0.83333333333333 0.33333333333333 0.68640142248027 35.453 > 91 106 Cl 0.16666666666667 0.66666666666667 0.68640142248027 35.453 > 91 107 Cl 0.50000000000000 0.66666666666667 0.68640142248027 35.453 > 91 108 Cl 0.83333333333333 0.66666666666667 0.68640142248027 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5533042 0.0000000 0.0000000 0.0000000 4.5533042 0.0000000 0.0000000 0.0000000 4.3322752 -------------------------- Born effective charges -------------------------- 1 Pr 4.2207445 0.0000000 0.0000000 0.0000000 4.2207445 0.0000000 0.0000000 0.0000000 3.6145940 2 Pr 4.2207445 0.0000000 0.0000000 0.0000000 4.2207445 0.0000000 0.0000000 0.0000000 3.6145940 3 O -2.8793544 0.0000000 0.0000000 0.0000000 -2.8793544 0.0000000 0.0000000 0.0000000 -2.1219312 4 O -2.8793544 0.0000000 0.0000000 0.0000000 -2.8793544 0.0000000 0.0000000 0.0000000 -2.1219312 5 Cl -1.3413901 0.0000000 0.0000000 0.0000000 -1.3413901 0.0000000 0.0000000 0.0000000 -1.4926627 6 Cl -1.3413901 0.0000000 0.0000000 0.0000000 -1.3413901 0.0000000 0.0000000 0.0000000 -1.4926627 ---------------------------------------------------------------------------- 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 06:42:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:42:13]------------------------- 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 4.046423360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.046423360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745390310000000 Atomic positions (fractional): 1 Pr 0.00000000000000 0.50000000000000 0.17664713926424 140.908 2 Pr 0.50000000000000 0.00000000000000 0.82335286073576 140.908 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Cl 0.00000000000000 0.50000000000000 0.62719715503946 35.453 6 Cl 0.50000000000000 0.00000000000000 0.37280284496054 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.139270080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.139270080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.490780620000001 Atomic positions (fractional): 1 Pr 0.00000000000000 0.16666666666667 0.08832356963212 140.908 > 1 2 Pr 0.33333333333333 0.16666666666667 0.08832356963212 140.908 > 1 3 Pr 0.66666666666667 0.16666666666667 0.08832356963212 140.908 > 1 4 Pr 0.00000000000000 0.50000000000000 0.08832356963212 140.908 > 1 5 Pr 0.33333333333333 0.50000000000000 0.08832356963212 140.908 > 1 6 Pr 0.66666666666667 0.50000000000000 0.08832356963212 140.908 > 1 7 Pr 0.00000000000000 0.83333333333333 0.08832356963212 140.908 > 1 8 Pr 0.33333333333333 0.83333333333333 0.08832356963212 140.908 > 1 9 Pr 0.66666666666667 0.83333333333333 0.08832356963212 140.908 > 1 10 Pr 0.00000000000000 0.16666666666667 0.58832356963212 140.908 > 1 11 Pr 0.33333333333333 0.16666666666667 0.58832356963212 140.908 > 1 12 Pr 0.66666666666667 0.16666666666667 0.58832356963212 140.908 > 1 13 Pr 0.00000000000000 0.50000000000000 0.58832356963212 140.908 > 1 14 Pr 0.33333333333333 0.50000000000000 0.58832356963212 140.908 > 1 15 Pr 0.66666666666667 0.50000000000000 0.58832356963212 140.908 > 1 16 Pr 0.00000000000000 0.83333333333333 0.58832356963212 140.908 > 1 17 Pr 0.33333333333333 0.83333333333333 0.58832356963212 140.908 > 1 18 Pr 0.66666666666667 0.83333333333333 0.58832356963212 140.908 > 1 19 Pr 0.16666666666667 0.00000000000000 0.41167643036788 140.908 > 19 20 Pr 0.50000000000000 0.00000000000000 0.41167643036788 140.908 > 19 21 Pr 0.83333333333333 0.00000000000000 0.41167643036788 140.908 > 19 22 Pr 0.16666666666667 0.33333333333333 0.41167643036788 140.908 > 19 23 Pr 0.50000000000000 0.33333333333333 0.41167643036788 140.908 > 19 24 Pr 0.83333333333333 0.33333333333333 0.41167643036788 140.908 > 19 25 Pr 0.16666666666667 0.66666666666667 0.41167643036788 140.908 > 19 26 Pr 0.50000000000000 0.66666666666667 0.41167643036788 140.908 > 19 27 Pr 0.83333333333333 0.66666666666667 0.41167643036788 140.908 > 19 28 Pr 0.16666666666667 0.00000000000000 0.91167643036788 140.908 > 19 29 Pr 0.50000000000000 0.00000000000000 0.91167643036788 140.908 > 19 30 Pr 0.83333333333333 0.00000000000000 0.91167643036788 140.908 > 19 31 Pr 0.16666666666667 0.33333333333333 0.91167643036788 140.908 > 19 32 Pr 0.50000000000000 0.33333333333333 0.91167643036788 140.908 > 19 33 Pr 0.83333333333333 0.33333333333333 0.91167643036788 140.908 > 19 34 Pr 0.16666666666667 0.66666666666667 0.91167643036788 140.908 > 19 35 Pr 0.50000000000000 0.66666666666667 0.91167643036788 140.908 > 19 36 Pr 0.83333333333333 0.66666666666667 0.91167643036788 140.908 > 19 37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 37 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 37 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 37 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 37 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 37 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 37 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 37 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 55 73 Cl 0.00000000000000 0.16666666666667 0.31359857751973 35.453 > 73 74 Cl 0.33333333333333 0.16666666666667 0.31359857751973 35.453 > 73 75 Cl 0.66666666666667 0.16666666666667 0.31359857751973 35.453 > 73 76 Cl 0.00000000000000 0.50000000000000 0.31359857751973 35.453 > 73 77 Cl 0.33333333333333 0.50000000000000 0.31359857751973 35.453 > 73 78 Cl 0.66666666666667 0.50000000000000 0.31359857751973 35.453 > 73 79 Cl 0.00000000000000 0.83333333333333 0.31359857751973 35.453 > 73 80 Cl 0.33333333333333 0.83333333333333 0.31359857751973 35.453 > 73 81 Cl 0.66666666666667 0.83333333333333 0.31359857751973 35.453 > 73 82 Cl 0.00000000000000 0.16666666666667 0.81359857751973 35.453 > 73 83 Cl 0.33333333333333 0.16666666666667 0.81359857751973 35.453 > 73 84 Cl 0.66666666666667 0.16666666666667 0.81359857751973 35.453 > 73 85 Cl 0.00000000000000 0.50000000000000 0.81359857751973 35.453 > 73 86 Cl 0.33333333333333 0.50000000000000 0.81359857751973 35.453 > 73 87 Cl 0.66666666666667 0.50000000000000 0.81359857751973 35.453 > 73 88 Cl 0.00000000000000 0.83333333333333 0.81359857751973 35.453 > 73 89 Cl 0.33333333333333 0.83333333333333 0.81359857751973 35.453 > 73 90 Cl 0.66666666666667 0.83333333333333 0.81359857751973 35.453 > 73 91 Cl 0.16666666666667 0.00000000000000 0.18640142248027 35.453 > 91 92 Cl 0.50000000000000 0.00000000000000 0.18640142248027 35.453 > 91 93 Cl 0.83333333333333 0.00000000000000 0.18640142248027 35.453 > 91 94 Cl 0.16666666666667 0.33333333333333 0.18640142248027 35.453 > 91 95 Cl 0.50000000000000 0.33333333333333 0.18640142248027 35.453 > 91 96 Cl 0.83333333333333 0.33333333333333 0.18640142248027 35.453 > 91 97 Cl 0.16666666666667 0.66666666666667 0.18640142248027 35.453 > 91 98 Cl 0.50000000000000 0.66666666666667 0.18640142248027 35.453 > 91 99 Cl 0.83333333333333 0.66666666666667 0.18640142248027 35.453 > 91 100 Cl 0.16666666666667 0.00000000000000 0.68640142248027 35.453 > 91 101 Cl 0.50000000000000 0.00000000000000 0.68640142248027 35.453 > 91 102 Cl 0.83333333333333 0.00000000000000 0.68640142248027 35.453 > 91 103 Cl 0.16666666666667 0.33333333333333 0.68640142248027 35.453 > 91 104 Cl 0.50000000000000 0.33333333333333 0.68640142248027 35.453 > 91 105 Cl 0.83333333333333 0.33333333333333 0.68640142248027 35.453 > 91 106 Cl 0.16666666666667 0.66666666666667 0.68640142248027 35.453 > 91 107 Cl 0.50000000000000 0.66666666666667 0.68640142248027 35.453 > 91 108 Cl 0.83333333333333 0.66666666666667 0.68640142248027 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5533042 0.0000000 0.0000000 0.0000000 4.5533042 0.0000000 0.0000000 0.0000000 4.3322752 -------------------------- Born effective charges -------------------------- 1 Pr 4.2207445 0.0000000 0.0000000 0.0000000 4.2207445 0.0000000 0.0000000 0.0000000 3.6145940 2 Pr 4.2207445 0.0000000 0.0000000 0.0000000 4.2207445 0.0000000 0.0000000 0.0000000 3.6145940 3 O -2.8793544 0.0000000 0.0000000 0.0000000 -2.8793544 0.0000000 0.0000000 0.0000000 -2.1219312 4 O -2.8793544 0.0000000 0.0000000 0.0000000 -2.8793544 0.0000000 0.0000000 0.0000000 -2.1219312 5 Cl -1.3413901 0.0000000 0.0000000 0.0000000 -1.3413901 0.0000000 0.0000000 0.0000000 -1.4926627 6 Cl -1.3413901 0.0000000 0.0000000 0.0000000 -1.3413901 0.0000000 0.0000000 0.0000000 -1.4926627 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 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: 0.87, Number of G-points: 303, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 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 3.296 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 -0.000 0.000) 0.000 6.331 ( 0.000 -0.000 0.000) 0.000 10.551 ( 0.000 0.000 -0.000) 0.000 10.551 ( -0.000 0.000 -0.000) 0.000 10.900 ( -0.000 -0.000 0.000) 0.000 14.193 ( 0.000 0.000 0.000) 0.000 14.193 ( 0.000 0.000 0.000) 0.000 14.244 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 23.590 0.000 0.000) 23.590 0.650 ( 31.127 0.000 0.000) 31.127 1.040 ( 49.248 0.000 0.000) 49.248 3.339 ( 4.093 0.000 0.000) 4.093 3.666 ( -1.033 0.000 0.000) 1.033 3.859 ( 16.789 0.000 0.000) 16.789 4.226 ( -3.673 0.000 0.000) 3.673 4.846 ( -6.026 0.000 0.000) 6.026 5.216 ( -3.116 0.000 0.000) 3.116 5.303 ( 4.498 0.000 0.000) 4.498 5.676 ( -1.915 0.000 0.000) 1.915 6.308 ( -1.999 0.000 0.000) 1.999 10.625 ( 7.123 0.000 0.000) 7.123 10.887 ( -1.226 0.000 0.000) 1.226 13.823 ( -21.506 0.000 0.000) 21.506 14.143 ( -4.870 0.000 0.000) 4.870 14.515 ( 11.998 0.000 0.000) 11.998 15.033 ( -0.912 0.000 0.000) 0.912 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 27.375 0.000 0.000) 27.375 1.273 ( 29.190 0.000 0.000) 29.190 1.998 ( 42.911 0.000 0.000) 42.911 3.458 ( 7.284 0.000 0.000) 7.284 3.633 ( -2.221 0.000 0.000) 2.221 4.137 ( -4.328 0.000 0.000) 4.328 4.308 ( 25.118 0.000 0.000) 25.118 4.698 ( -7.917 0.000 0.000) 7.917 5.121 ( -6.065 0.000 0.000) 6.065 5.406 ( 5.270 0.000 0.000) 5.270 5.608 ( -4.580 0.000 0.000) 4.580 6.259 ( -2.577 0.000 0.000) 2.577 10.840 ( 13.578 0.000 0.000) 13.578 10.857 ( -1.462 0.000 0.000) 1.462 13.336 ( -25.569 0.000 0.000) 25.569 13.994 ( -9.610 0.000 0.000) 9.610 14.717 ( 7.703 0.000 0.000) 7.703 15.004 ( -1.997 0.000 0.000) 1.997 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 29.066 0.000 0.000) 29.066 1.846 ( 26.259 0.000 0.000) 26.259 2.767 ( 30.765 0.000 0.000) 30.765 3.572 ( -3.771 0.000 0.000) 3.771 3.630 ( 9.262 0.000 0.000) 9.262 4.067 ( -2.432 0.000 0.000) 2.432 4.524 ( -8.637 0.000 0.000) 8.637 4.836 ( 24.545 0.000 0.000) 24.545 4.968 ( -8.653 0.000 0.000) 8.653 5.507 ( -4.305 0.000 0.000) 4.305 5.519 ( 5.854 0.000 0.000) 5.854 6.205 ( -2.659 0.000 0.000) 2.659 10.839 ( 0.132 0.000 0.000) 0.132 11.175 ( 18.733 0.000 0.000) 18.733 12.784 ( -27.558 0.000 0.000) 27.558 13.749 ( -14.060 0.000 0.000) 14.060 14.834 ( 3.725 0.000 0.000) 3.725 14.953 ( -2.809 0.000 0.000) 2.809 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 28.506 0.000 0.000) 28.506 2.349 ( 22.498 0.000 0.000) 22.498 3.243 ( 15.565 0.000 0.000) 15.565 3.473 ( -5.967 0.000 0.000) 5.967 3.833 ( 10.379 0.000 0.000) 10.379 4.014 ( -3.628 0.000 0.000) 3.628 4.340 ( -9.132 0.000 0.000) 9.132 4.768 ( -10.632 0.000 0.000) 10.632 5.269 ( 16.267 0.000 0.000) 16.267 5.473 ( 1.484 0.000 0.000) 1.484 5.663 ( 8.641 0.000 0.000) 8.641 6.148 ( -2.955 0.000 0.000) 2.955 10.878 ( 4.025 0.000 0.000) 4.025 11.599 ( 22.114 0.000 0.000) 22.114 12.221 ( -26.670 0.000 0.000) 26.670 13.418 ( -17.998 0.000 0.000) 17.998 14.876 ( 0.546 0.000 0.000) 0.546 14.895 ( -2.585 0.000 0.000) 2.585 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 25.596 0.000 0.000) 25.596 2.768 ( 18.034 0.000 0.000) 18.034 3.320 ( -9.121 0.000 0.000) 9.121 3.408 ( -0.759 0.000 0.000) 0.759 3.926 ( -2.568 0.000 0.000) 2.568 4.056 ( 11.186 0.000 0.000) 11.186 4.151 ( -9.045 0.000 0.000) 9.045 4.537 ( -11.713 0.000 0.000) 11.713 5.495 ( 6.567 0.000 0.000) 6.567 5.542 ( 3.652 0.000 0.000) 3.652 5.863 ( 9.423 0.000 0.000) 9.423 6.086 ( -3.009 0.000 0.000) 3.009 11.019 ( 9.973 0.000 0.000) 9.973 11.706 ( -22.846 0.000 0.000) 22.846 12.072 ( 23.534 0.000 0.000) 23.534 13.013 ( -21.133 0.000 0.000) 21.133 14.855 ( -1.157 0.000 0.000) 1.157 14.868 ( -0.994 0.000 0.000) 0.994 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( -13.310 0.000 0.000) 13.310 3.090 ( 13.310 0.000 0.000) 13.310 3.188 ( -18.562 0.000 0.000) 18.562 3.188 ( 18.562 0.000 0.000) 18.562 3.981 ( -6.797 0.000 0.000) 6.797 3.981 ( 6.797 0.000 0.000) 6.797 4.293 ( -11.784 0.000 0.000) 11.784 4.293 ( 11.784 0.000 0.000) 11.784 5.572 ( -1.129 0.000 0.000) 1.129 5.572 ( 1.129 0.000 0.000) 1.129 6.011 ( -4.888 0.000 0.000) 4.888 6.011 ( 4.888 0.000 0.000) 4.888 11.295 ( -16.808 0.000 0.000) 16.808 11.295 ( 16.808 0.000 0.000) 16.808 12.556 ( -23.104 0.000 0.000) 23.104 12.556 ( 23.104 0.000 0.000) 23.104 14.849 ( -0.529 0.000 0.000) 0.529 14.849 ( 0.529 0.000 0.000) 0.529 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 16.896 16.896 0.000) 23.895 0.842 ( 20.192 20.192 0.000) 28.556 1.486 ( 33.675 33.675 0.000) 47.623 3.242 ( -2.382 -2.382 0.000) 3.369 3.812 ( 5.822 5.822 0.000) 8.233 3.881 ( 9.471 9.471 0.000) 13.395 4.328 ( 2.844 2.844 0.000) 4.022 4.760 ( -7.226 -7.226 0.000) 10.219 5.277 ( 1.113 1.113 0.000) 1.574 5.279 ( 1.459 1.459 0.000) 2.063 5.658 ( -1.862 -1.862 0.000) 2.634 6.293 ( -1.320 -1.320 0.000) 1.867 10.468 ( -3.241 -3.241 0.000) 4.583 10.892 ( -1.070 -1.070 0.000) 1.513 13.664 ( -15.492 -15.492 0.000) 21.909 13.992 ( -9.802 -9.802 0.000) 13.862 14.675 ( 10.815 10.815 0.000) 15.295 15.159 ( 5.468 5.468 0.000) 7.733 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 24.849 10.311 0.000) 26.904 1.355 ( 27.111 9.071 0.000) 28.588 2.224 ( 35.638 19.459 0.000) 40.604 3.274 ( 4.369 -11.197 0.000) 12.019 3.794 ( -2.729 14.313 0.000) 14.571 4.301 ( 24.820 -0.233 0.000) 24.821 4.321 ( -2.102 11.068 0.000) 11.265 4.583 ( -9.492 -9.529 0.000) 13.450 5.203 ( -4.790 6.403 0.000) 7.996 5.391 ( 5.640 -1.497 0.000) 5.835 5.595 ( -4.113 -1.248 0.000) 4.298 6.260 ( -1.806 0.133 0.000) 1.811 10.560 ( 10.439 -17.332 0.000) 20.233 10.856 ( -1.880 -2.577 0.000) 3.190 13.238 ( -24.346 -9.663 0.000) 26.194 13.776 ( -11.838 -17.315 0.000) 20.976 14.880 ( 8.593 12.282 0.000) 14.990 15.209 ( 0.254 14.904 0.000) 14.907 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 27.706 6.771 0.000) 28.521 1.907 ( 25.904 6.076 0.000) 26.607 2.883 ( 26.932 10.550 0.000) 28.924 3.396 ( 7.245 -15.151 0.000) 16.794 3.719 ( -4.643 13.173 0.000) 13.968 4.280 ( -1.479 13.206 0.000) 13.289 4.375 ( -10.296 -11.824 0.000) 15.679 4.826 ( 24.495 -0.779 0.000) 24.507 5.082 ( -6.917 8.481 0.000) 10.944 5.509 ( 5.970 -0.995 0.000) 6.053 5.510 ( -3.307 0.384 0.000) 3.329 6.218 ( -2.330 1.188 0.000) 2.615 10.788 ( 3.786 -6.676 0.000) 7.674 10.895 ( 13.238 -20.516 0.000) 24.416 12.701 ( -27.129 -8.081 0.000) 28.307 13.491 ( -15.882 -21.513 0.000) 26.740 15.021 ( 5.117 14.783 0.000) 15.644 15.192 ( -1.652 19.275 0.000) 19.346 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 27.408 4.397 0.000) 27.758 2.407 ( 22.437 5.444 0.000) 23.088 3.296 ( 13.439 4.142 0.000) 14.063 3.554 ( 6.821 -15.278 0.000) 16.731 3.600 ( -6.991 11.332 0.000) 13.315 4.162 ( -10.299 -13.441 0.000) 16.933 4.262 ( -0.001 13.301 0.000) 13.301 4.914 ( -8.988 10.456 0.000) 13.788 5.264 ( 16.553 -0.343 0.000) 16.556 5.492 ( 1.880 1.934 0.000) 2.697 5.652 ( 8.525 -0.997 0.000) 8.583 6.162 ( -3.074 1.373 0.000) 3.367 10.832 ( 3.545 -4.390 0.000) 5.643 11.281 ( 21.269 -26.758 0.000) 34.181 12.145 ( -26.337 -7.330 0.000) 27.338 13.125 ( -19.568 -24.783 0.000) 31.577 15.093 ( 1.997 17.529 0.000) 17.642 15.153 ( -1.903 21.446 0.000) 21.530 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 24.150 2.118 0.000) 24.243 2.823 ( 17.811 5.122 0.000) 18.533 3.428 ( -9.669 9.408 0.000) 13.491 3.453 ( -0.652 4.249 0.000) 4.299 3.628 ( 2.926 -17.179 0.000) 17.426 3.955 ( -9.716 -13.851 0.000) 16.919 4.317 ( 6.091 13.900 0.000) 15.176 4.713 ( -10.444 12.222 0.000) 16.077 5.496 ( 6.829 0.191 0.000) 6.832 5.558 ( 3.167 1.635 0.000) 3.564 5.853 ( 9.663 -0.949 0.000) 9.710 6.095 ( -3.455 0.825 0.000) 3.552 10.964 ( 9.578 -5.383 0.000) 10.987 11.637 ( -22.533 -6.684 0.000) 23.504 11.742 ( 23.104 -28.157 0.000) 36.423 12.693 ( -22.146 -27.233 0.000) 35.101 15.113 ( 0.159 20.036 0.000) 20.037 15.121 ( -1.017 22.264 0.000) 22.287 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( -1.233 1.365 0.000) 1.839 3.096 ( 1.233 1.365 0.000) 1.839 3.277 ( -5.657 6.922 0.000) 8.939 3.277 ( 5.657 6.922 0.000) 8.939 3.765 ( -8.617 -14.040 0.000) 16.474 3.765 ( 8.617 -14.040 0.000) 16.474 4.495 ( -10.250 13.283 0.000) 16.778 4.495 ( 10.250 13.283 0.000) 16.778 5.579 ( -1.495 0.746 0.000) 1.671 5.579 ( 1.495 0.746 0.000) 1.671 6.009 ( -5.430 -0.165 0.000) 5.433 6.009 ( 5.430 -0.165 0.000) 5.433 11.232 ( -16.499 -6.076 0.000) 17.582 11.232 ( 16.499 -6.076 0.000) 17.582 12.222 ( -23.331 -28.411 0.000) 36.763 12.222 ( 23.331 -28.411 0.000) 36.763 15.112 ( -0.018 21.759 0.000) 21.759 15.112 ( 0.018 21.759 0.000) 21.759 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 19.305 19.305 0.000) 27.302 1.656 ( 19.290 19.290 0.000) 27.280 2.697 ( 24.510 24.510 0.000) 34.662 3.122 ( -3.220 -3.220 0.000) 4.554 4.069 ( 5.651 5.651 0.000) 7.992 4.354 ( -12.035 -12.035 0.000) 17.019 4.394 ( 14.549 14.549 0.000) 20.576 4.470 ( 3.355 3.355 0.000) 4.745 5.323 ( 1.051 1.051 0.000) 1.487 5.362 ( 2.496 2.496 0.000) 3.530 5.560 ( -1.963 -1.963 0.000) 2.776 6.262 ( -0.119 -0.119 0.000) 0.168 10.331 ( -3.373 -3.373 0.000) 4.771 10.782 ( -4.048 -4.048 0.000) 5.724 12.931 ( -19.957 -19.957 0.000) 28.223 13.387 ( -19.423 -19.423 0.000) 27.468 15.134 ( 11.576 11.576 0.000) 16.370 15.467 ( 9.104 9.104 0.000) 12.876 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 23.830 14.003 0.000) 27.640 2.102 ( 22.948 12.849 0.000) 26.300 3.103 ( 4.708 -3.502 0.000) 5.868 3.189 ( 18.046 9.011 0.000) 20.170 4.030 ( -6.953 11.936 0.000) 13.814 4.109 ( -10.725 -10.892 0.000) 15.286 4.491 ( -0.375 6.795 0.000) 6.805 4.831 ( 23.187 2.679 0.000) 23.341 5.255 ( -4.765 7.736 0.000) 9.086 5.481 ( 6.341 -1.532 0.000) 6.523 5.530 ( -0.501 1.624 0.000) 1.700 6.247 ( -1.509 1.308 0.000) 1.997 10.405 ( 9.419 -18.538 0.000) 20.794 10.711 ( -2.226 -5.501 0.000) 5.934 12.451 ( -25.499 -16.163 0.000) 30.190 12.978 ( -20.693 -26.753 0.000) 33.822 15.342 ( 8.435 15.157 0.000) 17.346 15.591 ( 3.397 17.291 0.000) 17.621 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 24.181 9.565 0.000) 26.004 2.566 ( 21.404 9.798 0.000) 23.540 3.188 ( 4.831 -12.604 0.000) 13.498 3.501 ( 9.632 8.012 0.000) 12.529 3.812 ( -12.168 -5.141 0.000) 13.210 3.935 ( -7.745 4.943 0.000) 9.188 4.491 ( 1.398 9.014 0.000) 9.122 5.122 ( -5.906 9.042 0.000) 10.800 5.271 ( 15.754 1.642 0.000) 15.839 5.553 ( 2.584 3.815 0.000) 4.607 5.627 ( 8.378 -1.388 0.000) 8.492 6.197 ( -3.297 1.722 0.000) 3.720 10.643 ( 8.979 -23.523 0.000) 25.179 10.746 ( 9.912 -11.996 0.000) 15.561 11.920 ( -25.324 -14.417 0.000) 29.140 12.527 ( -23.004 -31.299 0.000) 38.844 15.481 ( 5.212 18.688 0.000) 19.401 15.627 ( 0.526 22.178 0.000) 22.184 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 20.789 5.258 0.000) 21.443 2.962 ( 16.704 7.926 0.000) 18.489 3.288 ( 3.767 -15.088 0.000) 15.551 3.562 ( -12.019 -5.509 0.000) 13.222 3.573 ( -1.078 6.941 0.000) 7.025 3.767 ( -8.491 4.394 0.000) 9.560 4.578 ( 7.084 11.491 0.000) 13.499 4.959 ( -9.097 11.294 0.000) 14.502 5.508 ( 7.357 1.212 0.000) 7.456 5.609 ( 1.971 3.250 0.000) 3.801 5.829 ( 10.224 -1.192 0.000) 10.293 6.116 ( -4.492 1.064 0.000) 4.616 10.789 ( 8.959 -12.781 0.000) 15.608 11.098 ( 20.469 -29.814 0.000) 36.165 11.432 ( -21.658 -13.215 0.000) 25.371 12.039 ( -24.056 -33.838 0.000) 41.517 15.562 ( 2.771 21.766 0.000) 21.942 15.624 ( -0.652 24.167 0.000) 24.175 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -7.360 3.130 0.000) 7.998 3.151 ( 7.360 3.130 0.000) 7.998 3.329 ( -8.300 -6.439 0.000) 10.505 3.329 ( 8.300 -6.439 0.000) 10.505 3.605 ( -6.070 3.786 0.000) 7.153 3.605 ( 6.070 3.786 0.000) 7.153 4.760 ( -9.845 12.144 0.000) 15.633 4.760 ( 9.845 12.144 0.000) 15.634 5.606 ( -2.434 1.948 0.000) 3.118 5.606 ( 2.434 1.948 0.000) 3.118 6.005 ( -6.662 -0.205 0.000) 6.665 6.005 ( 6.662 -0.205 0.000) 6.665 11.043 ( -15.782 -12.453 0.000) 20.103 11.043 ( 15.782 -12.453 0.000) 20.103 11.550 ( -23.122 -33.779 0.000) 40.935 11.550 ( 23.122 -33.779 0.000) 40.935 15.603 ( -1.399 23.822 0.000) 23.863 15.603 ( 1.399 23.822 0.000) 23.863 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 18.605 18.605 0.000) 26.311 2.424 ( 17.824 17.824 0.000) 25.207 2.986 ( -3.319 -3.319 0.000) 4.693 3.476 ( 13.084 13.084 0.000) 18.504 3.814 ( -13.297 -13.297 0.000) 18.804 4.220 ( 1.239 1.239 0.000) 1.752 4.580 ( 2.871 2.871 0.000) 4.060 5.004 ( 14.150 14.150 0.000) 20.012 5.365 ( 1.056 1.056 0.000) 1.493 5.476 ( 3.007 3.007 0.000) 4.252 5.577 ( 2.851 2.851 0.000) 4.032 6.259 ( -0.479 -0.479 0.000) 0.678 10.158 ( -5.378 -5.378 0.000) 7.605 10.612 ( -3.569 -3.569 0.000) 5.047 12.046 ( -22.591 -22.591 0.000) 31.948 12.426 ( -26.489 -26.489 0.000) 37.462 15.623 ( 11.992 11.992 0.000) 16.959 15.872 ( 10.045 10.045 0.000) 14.206 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 18.870 12.670 0.000) 22.729 2.801 ( 17.369 12.185 0.000) 21.217 2.973 ( 2.274 -6.960 0.000) 7.323 3.561 ( -11.007 -12.151 0.000) 16.395 3.674 ( 5.507 7.493 0.000) 9.299 4.141 ( -7.391 7.020 0.000) 10.193 4.653 ( 5.087 7.345 0.000) 8.935 5.283 ( 1.620 7.405 0.000) 7.580 5.353 ( 7.940 5.773 0.000) 9.817 5.602 ( 8.423 -0.591 0.000) 8.444 5.642 ( 3.187 4.581 0.000) 5.580 6.221 ( -3.218 0.248 0.000) 3.227 10.166 ( 5.538 -18.213 0.000) 19.036 10.586 ( 1.389 -6.659 0.000) 6.803 11.559 ( -23.695 -20.243 0.000) 31.165 11.886 ( -25.994 -30.216 0.000) 39.858 15.833 ( 8.353 15.113 0.000) 17.268 16.016 ( 4.352 15.241 0.000) 15.850 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 12.944 3.452 0.000) 13.397 2.988 ( 3.684 -10.179 0.000) 10.825 3.178 ( 13.145 9.303 0.000) 16.104 3.377 ( -6.174 -6.163 0.000) 8.724 3.715 ( -0.200 6.241 0.000) 6.244 3.955 ( -10.045 8.418 0.000) 13.106 4.799 ( 8.807 10.242 0.000) 13.507 5.173 ( -7.589 9.560 0.000) 12.206 5.551 ( 7.184 2.839 0.000) 7.725 5.688 ( 0.782 4.232 0.000) 4.303 5.811 ( 10.705 -0.258 0.000) 10.708 6.131 ( -5.284 0.253 0.000) 5.290 10.365 ( 13.353 -24.061 0.000) 27.518 10.683 ( 8.364 -13.132 0.000) 15.569 11.096 ( -20.979 -19.150 0.000) 28.405 11.367 ( -23.802 -30.310 0.000) 38.539 15.970 ( 5.087 17.466 0.000) 18.192 16.064 ( 0.551 18.056 0.000) 18.065 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -0.840 -11.117 0.000) 11.149 3.047 ( 0.840 -11.117 0.000) 11.149 3.327 ( -1.052 7.299 0.000) 7.374 3.327 ( 1.052 7.299 0.000) 7.374 3.764 ( -6.875 8.026 0.000) 10.568 3.764 ( 6.875 8.026 0.000) 10.568 4.994 ( -9.525 10.639 0.000) 14.279 4.994 ( 9.525 10.639 0.000) 14.279 5.660 ( -3.477 3.136 0.000) 4.682 5.660 ( 3.477 3.136 0.000) 4.682 6.002 ( -7.566 -0.107 0.000) 7.567 6.002 ( 7.566 -0.107 0.000) 7.567 10.695 ( -18.089 -21.842 0.000) 28.359 10.695 ( 18.089 -21.842 0.000) 28.359 10.941 ( -16.827 -23.430 0.000) 28.847 10.941 ( 16.827 -23.430 0.000) 28.847 16.045 ( -2.286 18.631 0.000) 18.770 16.045 ( 2.286 18.631 0.000) 18.770 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 8.967 8.967 0.000) 12.682 2.835 ( -3.012 -3.012 0.000) 4.259 3.121 ( 14.751 14.751 0.000) 20.861 3.373 ( -4.755 -4.755 0.000) 6.725 3.783 ( 3.050 3.050 0.000) 4.314 4.178 ( -2.858 -2.858 0.000) 4.042 4.815 ( 8.639 8.639 0.000) 12.217 5.421 ( 1.768 1.768 0.000) 2.500 5.457 ( 5.926 5.926 0.000) 8.381 5.652 ( 6.927 6.927 0.000) 9.796 5.729 ( 3.545 3.545 0.000) 5.014 6.198 ( -2.505 -2.505 0.000) 3.543 9.928 ( -4.710 -4.710 0.000) 6.662 10.473 ( -3.866 -3.866 0.000) 5.467 11.117 ( -21.743 -21.743 0.000) 30.749 11.297 ( -26.901 -26.901 0.000) 38.043 16.098 ( 10.681 10.681 0.000) 15.105 16.255 ( 8.119 8.119 0.000) 11.482 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 0.287 -6.628 0.000) 6.634 2.894 ( -1.483 -5.518 0.000) 5.713 3.402 ( 6.094 7.221 0.000) 9.449 3.405 ( 11.336 11.721 0.000) 16.306 3.814 ( 0.856 3.204 0.000) 3.316 4.059 ( -7.947 1.519 0.000) 8.091 5.007 ( 9.765 10.043 0.000) 14.008 5.358 ( -5.855 8.507 0.000) 10.327 5.596 ( 6.600 0.382 0.000) 6.611 5.769 ( -0.114 3.095 0.000) 3.097 5.840 ( 9.459 3.626 0.000) 10.130 6.122 ( -4.715 -1.205 0.000) 4.866 9.968 ( 8.252 -13.215 0.000) 15.579 10.442 ( 1.180 -10.574 0.000) 10.639 10.676 ( -21.724 -19.927 0.000) 29.479 10.809 ( -18.763 -24.378 0.000) 30.762 16.274 ( 6.368 11.966 0.000) 13.555 16.361 ( 2.411 10.796 0.000) 11.062 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( -2.579 -8.384 0.000) 8.772 2.840 ( 2.579 -8.384 0.000) 8.772 3.510 ( -1.846 9.713 0.000) 9.886 3.510 ( 1.846 9.713 0.000) 9.886 3.888 ( -7.231 3.756 0.000) 8.148 3.888 ( 7.231 3.756 0.000) 8.148 5.203 ( -8.869 9.806 0.000) 13.222 5.203 ( 8.869 9.806 0.000) 13.222 5.717 ( -4.693 1.614 0.000) 4.962 5.717 ( 4.693 1.614 0.000) 4.962 6.007 ( -6.623 0.831 0.000) 6.675 6.007 ( 6.623 0.831 0.000) 6.675 10.248 ( -18.287 -18.467 0.000) 25.989 10.248 ( 18.287 -18.467 0.000) 25.989 10.537 ( -8.426 -17.579 0.000) 19.494 10.537 ( 8.426 -17.579 0.000) 19.494 16.362 ( -2.180 12.059 0.000) 12.254 16.362 ( 2.180 12.059 0.000) 12.254 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -2.282 -2.282 0.000) 3.228 2.777 ( -4.834 -4.834 0.000) 6.837 3.578 ( 8.314 8.314 0.000) 11.757 3.630 ( 9.145 9.145 0.000) 12.933 3.851 ( 0.989 0.989 0.000) 1.399 4.029 ( -3.992 -3.992 0.000) 5.646 5.213 ( 9.785 9.785 0.000) 13.838 5.510 ( 2.331 2.331 0.000) 3.297 5.568 ( 1.106 1.106 0.000) 1.565 5.789 ( -1.698 -1.698 0.000) 2.402 5.945 ( 5.544 5.544 0.000) 7.840 6.088 ( -1.869 -1.869 0.000) 2.644 9.840 ( 0.840 0.840 0.000) 1.189 10.262 ( -6.307 -6.307 0.000) 8.920 10.340 ( -14.685 -14.685 0.000) 20.767 10.346 ( -17.556 -17.556 0.000) 24.829 16.464 ( 6.553 6.553 0.000) 9.267 16.515 ( 4.318 4.318 0.000) 6.107 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -1.523 -4.180 0.000) 4.448 2.710 ( 1.523 -4.180 0.000) 4.448 3.703 ( -2.772 8.461 0.000) 8.903 3.703 ( 2.772 8.461 0.000) 8.903 3.917 ( -5.866 -0.856 0.000) 5.928 3.917 ( 5.866 -0.856 0.000) 5.928 5.401 ( -8.112 9.306 0.000) 12.346 5.401 ( 8.112 9.306 0.000) 12.346 5.699 ( -6.546 -3.578 0.000) 7.460 5.699 ( 6.546 -3.578 0.000) 7.460 6.039 ( -3.296 1.921 0.000) 3.815 6.039 ( 3.296 1.921 0.000) 3.815 9.989 ( -13.030 -6.319 0.000) 14.482 9.989 ( 13.030 -6.319 0.000) 14.482 10.207 ( -1.549 -13.844 0.000) 13.930 10.207 ( 1.549 -13.844 0.000) 13.931 16.545 ( -1.288 5.798 0.000) 5.939 16.545 ( 1.288 5.798 0.000) 5.939 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.874 ( -0.000 -0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.588 ( -0.000 -0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 9.967 ( 0.000 0.000 0.000) 0.000 9.967 ( 0.000 0.000 0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 16.604 ( 0.000 0.000 0.000) 0.000 16.604 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 0.000 22.332) 22.332 0.494 ( 0.000 0.000 22.332) 22.332 0.925 ( 0.000 0.000 42.630) 42.630 3.222 ( 0.000 0.000 -6.154) 6.154 3.222 ( 0.000 0.000 -6.154) 6.154 3.718 ( 0.000 0.000 3.189) 3.189 3.718 ( -0.000 -0.000 3.189) 3.189 5.244 ( 0.000 0.000 -0.322) 0.322 5.244 ( 0.000 0.000 -0.322) 0.322 5.496 ( -0.000 0.000 -17.088) 17.088 6.301 ( -0.000 0.000 -1.851) 1.851 6.867 ( -0.000 0.000 8.431) 8.431 10.549 ( 0.000 0.000 -0.132) 0.132 10.549 ( 0.000 0.000 -0.132) 0.132 10.902 ( -0.000 0.000 0.114) 0.114 14.190 ( 0.000 0.000 -0.311) 0.311 14.190 ( 0.000 0.000 -0.311) 0.311 16.197 ( -0.000 0.000 0.254) 0.254 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 13.281 0.000 19.400) 23.511 0.816 ( 24.719 0.000 13.472) 28.152 1.339 ( 35.634 0.000 23.687) 42.789 3.264 ( 3.982 0.000 -6.150) 7.326 3.501 ( 15.294 0.000 -23.631) 28.149 3.709 ( -0.877 0.000 3.225) 3.342 3.942 ( 18.062 0.000 0.023) 18.062 5.057 ( -16.895 0.000 -1.821) 16.993 5.212 ( -3.110 0.000 -0.316) 3.126 5.433 ( -3.090 0.000 -6.308) 7.024 6.070 ( -20.278 0.000 30.569) 36.683 6.318 ( -4.408 0.000 3.097) 5.387 10.623 ( 7.109 0.000 -0.146) 7.110 10.887 ( -1.166 0.000 0.030) 1.167 12.422 ( 82.031 0.000 -67.454) 106.203 14.140 ( -4.866 0.000 -0.307) 4.876 14.158 ( -1.757 0.000 -2.465) 3.028 15.741 ( -29.969 0.000 16.092) 34.016 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 21.302 0.000 8.326) 22.871 1.363 ( 27.056 0.000 7.854) 28.173 2.138 ( 38.493 0.000 11.054) 40.048 3.377 ( 6.643 0.000 -6.148) 9.052 3.684 ( -1.455 0.000 3.379) 3.679 3.722 ( 6.314 0.000 -24.316) 25.122 4.361 ( 21.188 0.000 0.177) 21.189 4.744 ( -10.866 0.000 0.402) 10.873 5.117 ( -6.061 0.000 -0.305) 6.069 5.396 ( -0.959 0.000 -3.201) 3.342 5.859 ( -4.909 0.000 19.853) 20.451 6.255 ( -2.816 0.000 -0.227) 2.825 10.838 ( 13.556 0.000 -0.181) 13.557 10.858 ( -1.424 0.000 0.123) 1.429 13.174 ( -1.403 0.000 -15.019) 15.084 13.990 ( -9.604 0.000 -0.299) 9.609 14.265 ( 13.677 0.000 -22.597) 26.414 15.265 ( -15.492 0.000 10.589) 18.765 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 26.134 0.000 -0.002) 26.134 1.904 ( 25.101 0.000 5.158) 25.626 2.838 ( 28.010 0.000 5.192) 28.487 3.501 ( 3.263 0.000 -4.853) 5.848 3.675 ( 2.476 0.000 2.436) 3.473 3.798 ( 1.990 0.000 -20.210) 20.308 4.467 ( -8.115 0.000 -5.361) 9.725 4.899 ( 20.799 0.000 4.137) 21.206 4.965 ( -8.669 0.000 -0.313) 8.675 5.400 ( 2.305 0.000 -1.491) 2.745 5.800 ( -1.025 0.000 15.211) 15.246 6.197 ( -2.861 0.000 -0.655) 2.935 10.841 ( 0.116 0.000 0.137) 0.180 11.173 ( 18.712 0.000 -0.221) 18.713 12.823 ( -25.423 0.000 3.729) 25.695 13.746 ( -14.054 0.000 -0.288) 14.057 14.544 ( 10.674 0.000 -20.595) 23.197 15.054 ( -6.525 0.000 4.209) 7.765 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 27.046 0.000 -4.345) 27.392 2.387 ( 21.682 0.000 3.405) 21.948 3.259 ( 12.925 0.000 0.500) 12.935 3.468 ( -4.955 0.000 -0.507) 4.981 3.813 ( -0.821 0.000 -16.488) 16.509 3.819 ( 9.761 0.000 -1.303) 9.848 4.285 ( -9.331 0.000 -4.873) 10.527 4.764 ( -10.698 0.000 -0.382) 10.705 5.256 ( 13.065 0.000 -0.069) 13.065 5.533 ( 9.714 0.000 6.106) 11.474 5.819 ( 3.147 0.000 10.738) 11.190 6.139 ( -2.701 0.000 -0.725) 2.796 10.879 ( 4.005 0.000 0.084) 4.006 11.596 ( 22.101 0.000 -0.252) 22.102 12.263 ( -27.513 0.000 3.835) 27.779 13.415 ( -17.994 0.000 -0.279) 17.996 14.694 ( 4.553 0.000 -12.584) 13.382 14.953 ( -3.979 0.000 1.566) 4.276 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 24.933 0.000 -6.486) 25.763 2.791 ( 17.434 0.000 2.100) 17.561 3.326 ( -8.787 0.000 0.549) 8.804 3.361 ( -4.178 0.000 -4.889) 6.432 3.796 ( 1.486 0.000 -10.667) 10.770 4.039 ( 11.392 0.000 -1.480) 11.488 4.087 ( -9.602 0.000 -5.769) 11.202 4.530 ( -11.876 0.000 -0.586) 11.890 5.481 ( 9.323 0.000 1.860) 9.506 5.671 ( 2.002 0.000 8.881) 9.104 5.937 ( 7.181 0.000 5.415) 8.994 6.093 ( -1.700 0.000 0.598) 1.802 11.021 ( 10.117 0.000 0.168) 10.119 11.729 ( -23.735 0.000 2.025) 23.821 12.069 ( 23.529 0.000 -0.268) 23.531 13.010 ( -21.131 0.000 -0.274) 21.133 14.760 ( 2.467 0.000 -6.953) 7.378 14.877 ( -3.421 0.000 -0.607) 3.474 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -18.923 0.000 -7.293) 20.280 3.103 ( 18.923 0.000 -7.293) 20.280 3.104 ( -12.913 0.000 1.183) 12.967 3.104 ( 12.913 0.000 1.183) 12.967 3.904 ( -7.828 0.000 -6.922) 10.449 3.904 ( 7.828 0.000 -6.922) 10.449 4.282 ( -12.052 0.000 -0.990) 12.092 4.282 ( 12.052 0.000 -0.990) 12.092 5.632 ( -5.026 0.000 5.452) 7.415 5.632 ( 5.026 0.000 5.452) 7.415 6.050 ( -3.323 0.000 3.058) 4.516 6.050 ( 3.323 0.000 3.058) 4.516 11.303 ( -17.301 0.000 0.733) 17.316 11.303 ( 17.301 0.000 0.733) 17.316 12.552 ( -23.103 0.000 -0.272) 23.105 12.552 ( 23.103 0.000 -0.272) 23.105 14.813 ( -2.809 0.000 -3.244) 4.291 14.813 ( 2.809 0.000 -3.244) 4.291 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 10.289 10.289 16.468) 21.976 0.962 ( 17.046 17.046 10.191) 26.173 1.691 ( 28.585 28.585 16.533) 43.675 3.193 ( -1.518 -1.518 -4.297) 4.804 3.633 ( 8.559 8.559 -18.074) 21.753 3.905 ( 8.950 8.950 2.033) 12.819 4.000 ( 10.469 10.469 -6.485) 16.163 4.861 ( -13.583 -13.583 -0.892) 19.230 5.270 ( 1.239 1.239 -0.762) 1.910 5.383 ( -3.176 -3.176 -3.706) 5.823 5.956 ( -7.195 -7.195 26.197) 28.104 6.292 ( -1.831 -1.831 0.276) 2.604 10.474 ( -2.995 -2.995 0.510) 4.267 10.890 ( -1.142 -1.142 -0.147) 1.622 13.047 ( 31.948 31.948 -45.470) 64.100 13.988 ( -9.836 -9.836 -0.392) 13.916 14.262 ( 7.661 7.661 -9.897) 14.674 15.550 ( -13.865 -13.865 13.391) 23.744 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 19.913 8.439 6.420) 22.560 1.428 ( 25.530 7.729 6.418) 27.435 2.345 ( 32.350 17.877 9.477) 38.156 3.230 ( 4.332 -9.285 -3.876) 10.954 3.729 ( 0.435 10.061 -9.183) 13.628 4.019 ( 4.451 16.804 -10.843) 20.487 4.364 ( 19.539 0.482 -0.538) 19.553 4.603 ( -8.941 -10.939 0.407) 14.134 5.208 ( -5.803 6.004 -0.858) 8.393 5.366 ( 0.584 -2.556 -2.924) 3.928 5.841 ( -4.024 -1.739 18.618) 19.127 6.251 ( -2.111 -0.351 -0.767) 2.273 10.566 ( 10.350 -16.875 0.497) 19.803 10.853 ( -1.952 -2.566 -0.223) 3.232 13.206 ( -13.178 -1.974 -2.980) 13.654 13.768 ( -11.510 -16.830 -0.778) 20.404 14.533 ( 16.190 20.300 -23.701) 35.156 15.317 ( -7.769 4.468 5.273) 10.398 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 25.224 6.327 -0.647) 26.013 1.956 ( 25.009 5.336 4.339) 25.938 2.944 ( 24.209 9.569 4.278) 26.380 3.350 ( 7.013 -13.350 -4.298) 15.681 3.692 ( -3.444 11.252 -3.536) 12.287 4.078 ( 1.257 14.504 -12.809) 19.392 4.350 ( -8.785 -8.684 -2.423) 12.588 4.879 ( 21.421 -0.738 2.498) 21.579 5.073 ( -6.692 7.374 -0.162) 9.959 5.392 ( 2.810 -0.474 -1.938) 3.447 5.789 ( -0.924 -1.068 14.663) 14.731 6.204 ( -2.525 0.611 -1.250) 2.883 10.793 ( 3.091 -5.902 0.515) 6.682 10.888 ( 13.774 -21.058 -0.534) 25.168 12.757 ( -26.671 -7.152 5.091) 28.078 13.489 ( -15.749 -21.361 -0.150) 26.540 14.814 ( 10.240 21.335 -17.686) 29.544 15.212 ( -3.200 13.131 1.380) 13.586 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 26.111 4.513 -4.379) 26.858 2.440 ( 21.784 5.032 2.908) 22.546 3.303 ( 11.096 3.308 -0.246) 11.581 3.491 ( 4.495 -13.962 -6.324) 15.973 3.601 ( -4.844 11.561 0.029) 12.535 4.063 ( -3.707 -1.492 -8.607) 9.489 4.207 ( -3.317 4.442 -3.028) 6.317 4.892 ( -9.158 9.654 -2.055) 13.464 5.267 ( 13.648 0.937 0.780) 13.703 5.525 ( 9.729 -0.474 4.641) 10.790 5.807 ( 2.890 -1.093 10.449) 10.896 6.148 ( -2.767 0.857 -1.250) 3.155 10.832 ( 3.491 -4.436 0.059) 5.645 11.277 ( 21.226 -26.660 -0.314) 34.079 12.189 ( -27.361 -7.321 3.929) 28.595 13.123 ( -19.597 -24.678 -0.106) 31.513 14.962 ( 4.650 21.900 -11.113) 24.994 15.161 ( -2.091 17.280 0.285) 17.409 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 23.335 2.343 -6.273) 24.277 2.845 ( 17.229 4.834 1.563) 17.962 3.383 ( -6.342 3.878 -5.373) 9.172 3.447 ( -6.067 6.843 -0.104) 9.146 3.579 ( 4.128 -11.848 -3.806) 13.111 3.914 ( -9.170 -11.732 -3.448) 15.285 4.262 ( 7.441 13.473 -4.392) 16.006 4.685 ( -10.767 11.431 -2.417) 15.888 5.493 ( 9.010 1.064 1.944) 9.278 5.671 ( 2.340 0.139 8.134) 8.465 5.920 ( 7.284 -1.556 4.999) 8.970 6.097 ( -2.186 0.337 0.124) 2.215 10.965 ( 9.724 -5.425 0.132) 11.136 11.654 ( -20.723 -8.071 1.541) 22.292 11.743 ( 20.402 -26.790 0.142) 33.675 12.691 ( -22.186 -27.172 -0.189) 35.080 15.029 ( 2.382 22.281 -6.530) 23.340 15.118 ( -2.145 19.916 -1.098) 20.061 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( -8.335 -0.239 -5.130) 9.790 3.044 ( 8.335 -0.239 -5.130) 9.790 3.259 ( -5.831 8.695 -0.848) 10.504 3.259 ( 5.831 8.695 -0.848) 10.504 3.726 ( -8.626 -11.846 -3.418) 15.048 3.726 ( 8.626 -11.846 -3.418) 15.048 4.459 ( -10.818 12.558 -3.095) 16.862 4.459 ( 10.818 12.558 -3.095) 16.862 5.638 ( -4.797 0.549 5.213) 7.105 5.638 ( 4.797 0.549 5.213) 7.105 6.042 ( -3.919 -0.774 2.555) 4.742 6.042 ( 3.919 -0.774 2.555) 4.742 11.240 ( -16.974 -6.119 0.690) 18.056 11.240 ( 16.974 -6.119 0.690) 18.056 12.219 ( -23.346 -28.373 -0.250) 36.744 12.219 ( 23.346 -28.373 -0.250) 36.744 15.074 ( -2.149 21.651 -3.328) 22.011 15.074 ( 2.149 21.651 -3.328) 22.011 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 17.122 17.122 1.997) 24.296 1.704 ( 18.331 18.331 4.226) 26.266 2.777 ( 22.236 22.236 5.920) 31.999 3.106 ( -2.515 -2.515 -1.490) 3.856 3.918 ( 5.183 5.183 -13.595) 15.445 4.347 ( -10.617 -10.617 -0.487) 15.023 4.398 ( 7.331 7.331 -2.997) 10.792 4.404 ( 14.351 14.351 0.858) 20.314 5.269 ( -1.886 -1.886 -3.063) 4.062 5.343 ( 2.244 2.244 -1.684) 3.593 5.794 ( -2.479 -2.479 15.923) 16.304 6.242 ( -0.656 -0.656 -1.779) 2.006 10.342 ( -3.429 -3.429 0.942) 4.941 10.781 ( -3.950 -3.950 -0.100) 5.587 12.995 ( -18.245 -18.245 5.842) 26.456 13.382 ( -19.413 -19.413 -0.456) 27.459 14.952 ( 18.283 18.283 -17.926) 31.463 15.421 ( 5.045 5.045 -1.704) 7.335 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 22.434 13.660 -1.800) 26.327 2.135 ( 22.397 12.133 2.887) 25.636 3.102 ( 2.815 -6.227 -0.375) 6.844 3.205 ( 16.761 10.700 0.285) 19.888 3.942 ( -1.435 8.339 -9.787) 12.938 4.099 ( -12.140 -7.538 2.196) 14.458 4.428 ( 0.732 14.066 -3.780) 14.583 4.876 ( 22.998 1.001 2.431) 23.147 5.205 ( -3.841 4.881 -2.314) 6.628 5.401 ( 3.515 1.646 -2.426) 4.577 5.760 ( -0.407 -1.504 13.070) 13.163 6.218 ( -1.742 0.603 -2.551) 3.148 10.410 ( 8.958 -18.491 0.411) 20.550 10.712 ( -2.066 -5.316 0.124) 5.705 12.515 ( -26.473 -16.286 5.692) 31.598 12.976 ( -20.533 -26.901 -0.148) 33.842 15.257 ( 11.390 19.596 -10.317) 24.903 15.510 ( 3.396 14.392 -4.224) 15.378 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 23.356 10.108 -4.061) 25.771 2.589 ( 21.004 9.311 1.906) 23.055 3.176 ( 4.220 -11.425 -1.073) 12.227 3.446 ( 5.660 4.200 -6.121) 9.335 3.853 ( -11.639 -3.389 3.646) 12.659 3.895 ( -3.117 7.518 -2.574) 8.536 4.440 ( 1.569 12.243 -4.023) 12.983 5.094 ( -6.703 9.366 -2.778) 11.848 5.289 ( 15.361 1.238 2.287) 15.579 5.528 ( 9.142 1.036 0.856) 9.240 5.781 ( 2.410 -1.241 9.630) 10.004 6.169 ( -2.891 1.048 -2.453) 3.934 10.636 ( 8.890 -23.209 -0.545) 24.860 10.752 ( 9.776 -12.140 0.566) 15.597 11.961 ( -26.435 -14.714 3.580) 30.465 12.526 ( -23.018 -31.348 -0.047) 38.891 15.433 ( 6.111 21.467 -6.239) 23.175 15.559 ( 1.449 19.835 -3.971) 20.280 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 20.078 6.286 -5.369) 21.713 2.976 ( 15.789 7.675 0.553) 17.565 3.253 ( 2.139 -12.848 -2.902) 13.345 3.464 ( -2.426 -2.015 -7.366) 8.013 3.630 ( -8.900 2.433 4.253) 10.160 3.787 ( -7.691 6.421 1.306) 10.104 4.533 ( 7.452 12.590 -3.935) 15.150 4.926 ( -9.353 11.400 -2.969) 15.042 5.523 ( 8.505 1.835 2.199) 8.974 5.685 ( 2.943 1.414 5.873) 6.720 5.879 ( 7.437 -2.172 3.942) 8.693 6.105 ( -3.308 0.421 -0.959) 3.470 10.788 ( 9.231 -12.933 -0.028) 15.889 11.097 ( 20.195 -29.533 -0.121) 35.778 11.453 ( -22.378 -13.418 1.839) 26.158 12.038 ( -24.106 -33.859 -0.139) 41.564 15.523 ( 2.869 23.164 -4.495) 23.770 15.573 ( 0.029 22.596 -3.395) 22.850 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( -9.793 2.881 -5.877) 11.779 3.080 ( 9.793 2.881 -5.877) 11.779 3.330 ( -9.265 -5.369 -0.520) 10.721 3.330 ( 9.265 -5.369 -0.520) 10.721 3.616 ( -6.921 5.291 1.334) 8.813 3.616 ( 6.921 5.291 1.334) 8.813 4.721 ( -10.112 12.444 -3.445) 16.400 4.721 ( 10.112 12.444 -3.445) 16.400 5.658 ( -4.451 1.493 4.494) 6.499 5.658 ( 4.451 1.493 4.494) 6.499 6.022 ( -5.353 -1.062 1.320) 5.615 6.022 ( 5.353 -1.062 1.320) 5.615 11.050 ( -16.220 -12.486 0.606) 20.478 11.050 ( 16.220 -12.486 0.606) 20.478 11.548 ( -23.083 -33.772 -0.188) 40.907 11.548 ( 23.083 -33.772 -0.188) 40.907 15.562 ( -1.139 23.643 -3.602) 23.943 15.562 ( 1.139 23.643 -3.602) 23.943 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 18.459 18.459 -2.669) 26.241 2.445 ( 17.368 17.368 1.774) 24.626 2.997 ( -2.693 -2.693 1.054) 3.952 3.418 ( 6.649 6.649 -6.387) 11.367 3.860 ( -7.190 -7.190 3.616) 10.793 4.124 ( 2.506 2.506 -5.281) 6.360 4.642 ( 3.612 3.612 3.589) 6.242 5.010 ( 14.164 14.164 0.542) 20.038 5.281 ( 2.531 2.531 -3.379) 4.922 5.449 ( 2.872 2.872 -2.434) 4.735 5.743 ( 0.276 0.276 10.754) 10.761 6.219 ( -0.766 -0.766 -3.567) 3.728 10.161 ( -5.592 -5.592 0.254) 7.913 10.616 ( -3.528 -3.528 0.304) 4.999 12.098 ( -23.490 -23.490 4.648) 33.544 12.422 ( -26.442 -26.442 -0.330) 37.396 15.593 ( 13.217 13.217 -4.231) 19.164 15.769 ( 10.344 10.344 -7.411) 16.399 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 18.913 13.699 -3.076) 23.555 2.819 ( 17.959 12.679 1.193) 22.016 2.985 ( 1.249 -6.686 1.361) 6.936 3.428 ( -4.397 -6.228 -9.384) 12.091 3.774 ( -2.247 1.096 6.378) 6.851 4.117 ( -3.385 7.672 -1.542) 8.527 4.670 ( 2.242 9.513 1.020) 9.827 5.269 ( -3.174 7.658 -1.554) 8.434 5.346 ( 14.120 5.127 0.807) 15.043 5.560 ( 8.642 1.583 -1.698) 8.948 5.770 ( 1.989 0.612 8.111) 8.374 6.182 ( -2.748 -0.033 -3.404) 4.375 10.164 ( 5.398 -18.137 -0.113) 18.924 10.588 ( 1.296 -6.779 0.243) 6.906 11.592 ( -24.570 -20.693 2.896) 32.253 11.884 ( -25.970 -30.280 -0.200) 39.892 15.812 ( 8.237 15.409 -2.420) 17.639 15.930 ( 5.406 15.364 -6.968) 17.715 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 13.469 6.110 -2.847) 15.062 3.013 ( 2.622 -9.277 2.013) 9.849 3.163 ( 12.540 9.658 -1.358) 15.886 3.327 ( -3.813 -5.928 -4.488) 8.356 3.726 ( -1.705 5.577 1.908) 6.136 3.981 ( -9.236 8.224 1.930) 12.516 4.780 ( 7.971 11.413 -1.808) 14.038 5.148 ( -7.741 10.226 -2.169) 13.008 5.568 ( 8.021 2.474 1.837) 8.592 5.733 ( 3.258 3.180 3.100) 5.508 5.840 ( 7.177 -1.282 2.791) 7.806 6.110 ( -4.187 -0.028 -1.819) 4.565 10.364 ( 13.533 -23.979 -0.088) 27.534 10.683 ( 8.207 -13.226 0.006) 15.566 11.114 ( -21.586 -19.319 1.563) 29.010 11.364 ( -23.849 -30.380 -0.259) 38.624 15.941 ( 4.463 17.394 -2.765) 18.169 16.000 ( 1.567 17.956 -5.438) 18.826 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( -1.240 -7.680 -0.612) 7.804 3.044 ( 1.240 -7.680 -0.612) 7.804 3.296 ( -1.802 5.833 -2.527) 6.607 3.296 ( 1.802 5.833 -2.527) 6.607 3.784 ( -8.048 7.900 1.894) 11.435 3.784 ( 8.048 7.900 1.894) 11.435 4.967 ( -9.479 11.402 -2.411) 15.023 4.967 ( 9.479 11.402 -2.411) 15.023 5.699 ( -4.629 2.355 3.277) 6.141 5.699 ( 4.629 2.355 3.277) 6.141 6.003 ( -6.632 -0.626 0.130) 6.663 6.003 ( 6.632 -0.626 0.130) 6.663 10.701 ( -18.538 -21.957 0.529) 28.741 10.701 ( 18.538 -21.957 0.529) 28.741 10.938 ( -16.684 -23.392 -0.210) 28.733 10.938 ( 16.684 -23.392 -0.210) 28.733 16.001 ( -1.428 18.455 -3.930) 18.923 16.001 ( 1.428 18.455 -3.930) 18.923 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( 10.760 10.760 -1.009) 15.251 2.882 ( -2.563 -2.563 4.125) 5.492 3.113 ( 14.418 14.418 -0.688) 20.402 3.300 ( -3.658 -3.658 -6.050) 7.961 3.809 ( 0.989 0.989 2.366) 2.749 4.183 ( -1.362 -1.362 0.341) 1.957 4.834 ( 7.373 7.373 1.515) 10.536 5.409 ( 3.006 3.006 -0.351) 4.265 5.456 ( 5.240 5.240 -0.219) 7.413 5.634 ( 7.814 7.814 -1.508) 11.153 5.802 ( 1.812 1.812 5.613) 6.170 6.162 ( -2.017 -2.017 -3.158) 4.256 9.927 ( -4.704 -4.704 -0.070) 6.653 10.473 ( -3.994 -3.994 0.008) 5.648 11.140 ( -22.239 -22.239 1.996) 31.514 11.294 ( -26.923 -26.923 -0.255) 38.076 16.075 ( 10.284 10.284 -2.186) 14.707 16.178 ( 8.751 8.751 -6.596) 14.025 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 0.190 -5.378 4.563) 7.055 2.919 ( -0.391 -3.631 2.037) 4.182 3.344 ( 7.073 7.866 -4.730) 11.588 3.388 ( 10.502 10.908 -1.897) 15.260 3.815 ( 0.606 2.807 0.505) 2.916 4.079 ( -7.935 1.086 1.493) 8.147 5.003 ( 9.033 10.355 -0.358) 13.746 5.349 ( -6.095 9.357 -0.767) 11.193 5.601 ( 7.303 -0.267 0.528) 7.327 5.804 ( 0.395 2.883 2.296) 3.707 5.845 ( 8.061 2.515 0.815) 8.483 6.102 ( -3.670 -0.699 -1.519) 4.033 9.968 ( 8.336 -13.196 -0.003) 15.609 10.440 ( 1.132 -10.642 -0.160) 10.703 10.688 ( -22.351 -20.317 1.006) 30.222 10.807 ( -18.583 -24.249 -0.157) 30.551 16.239 ( 5.744 11.619 -3.043) 13.313 16.298 ( 3.114 10.984 -5.464) 12.657 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( -1.909 -6.723 3.803) 7.956 2.883 ( 1.909 -6.723 3.803) 7.956 3.471 ( -2.873 9.770 -3.494) 10.766 3.471 ( 2.873 9.770 -3.494) 10.766 3.900 ( -7.948 3.147 1.044) 8.611 3.900 ( 7.948 3.147 1.044) 8.611 5.192 ( -8.827 10.471 -1.017) 13.733 5.192 ( 8.827 10.471 -1.017) 13.733 5.737 ( -5.456 0.569 1.531) 5.696 5.737 ( 5.456 0.569 1.531) 5.696 6.005 ( -6.119 1.090 -0.016) 6.215 6.005 ( 6.119 1.090 -0.016) 6.215 10.251 ( -18.513 -18.601 0.261) 26.245 10.251 ( 18.513 -18.601 0.261) 26.245 10.536 ( -8.481 -17.545 -0.110) 19.487 10.536 ( 8.481 -17.545 -0.110) 19.487 16.314 ( -1.482 11.918 -4.221) 12.730 16.314 ( 1.482 11.918 -4.221) 12.730 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -1.827 -1.827 6.180) 6.699 2.831 ( -3.765 -3.765 4.780) 7.155 3.533 ( 8.903 8.903 -4.043) 13.224 3.601 ( 8.654 8.654 -2.662) 12.524 3.847 ( 0.942 0.942 -0.249) 1.355 4.037 ( -4.620 -4.620 0.627) 6.564 5.210 ( 9.760 9.760 -0.162) 13.803 5.521 ( 2.356 2.356 0.917) 3.455 5.557 ( 1.160 1.160 -0.994) 1.919 5.803 ( -2.724 -2.724 0.972) 3.972 5.948 ( 5.779 5.779 0.275) 8.177 6.084 ( -1.080 -1.080 -0.105) 1.532 9.840 ( 0.833 0.833 -0.006) 1.178 10.260 ( -6.276 -6.276 -0.194) 8.878 10.341 ( -17.644 -17.644 -0.496) 24.957 10.350 ( -14.841 -14.841 0.874) 21.007 16.422 ( 6.148 6.148 -3.713) 9.455 16.457 ( 4.620 4.620 -5.039) 8.251 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -1.122 -3.271 6.218) 7.115 2.780 ( 1.122 -3.271 6.218) 7.115 3.667 ( -2.993 8.613 -3.374) 9.722 3.667 ( 2.993 8.613 -3.374) 9.722 3.915 ( -6.102 -1.417 -0.129) 6.266 3.915 ( 6.102 -1.417 -0.129) 6.266 5.398 ( -8.231 9.546 -0.188) 12.606 5.398 ( 8.231 9.546 -0.188) 12.606 5.701 ( -6.785 -4.041 0.169) 7.899 5.701 ( 6.785 -4.041 0.169) 7.899 6.044 ( -3.218 2.177 0.526) 3.921 6.044 ( 3.218 2.177 0.526) 3.921 9.989 ( -13.020 -6.518 -0.034) 14.561 9.989 ( 13.020 -6.518 -0.034) 14.561 10.207 ( -1.723 -13.719 0.017) 13.826 10.207 ( 1.723 -13.719 0.017) 13.826 16.494 ( -0.911 5.718 -4.424) 7.287 16.494 ( 0.911 5.718 -4.424) 7.287 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 0.000 0.000 7.076) 7.076 2.747 ( 0.000 0.000 7.076) 7.076 3.786 ( 0.000 0.000 -3.691) 3.691 3.786 ( 0.000 0.000 -3.691) 3.691 3.872 ( -0.000 -0.000 -0.251) 0.251 3.872 ( 0.000 0.000 -0.251) 0.251 5.576 ( -0.000 -0.000 0.676) 0.676 5.576 ( 0.000 0.000 0.676) 0.676 5.580 ( -0.000 -0.000 -0.790) 0.790 5.580 ( 0.000 0.000 -0.790) 0.790 6.070 ( 0.000 0.000 0.682) 0.682 6.070 ( 0.000 0.000 0.682) 0.682 9.959 ( 0.000 0.000 -0.716) 0.716 9.959 ( 0.000 0.000 -0.716) 0.716 10.025 ( 0.000 0.000 0.627) 0.627 10.025 ( 0.000 0.000 0.627) 0.627 16.553 ( 0.000 0.000 -4.498) 4.498 16.553 ( 0.000 0.000 -4.498) 4.498 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 -0.000 17.206) 17.206 0.921 ( 0.000 0.000 17.206) 17.206 1.774 ( -0.000 0.000 36.419) 36.419 3.071 ( 0.000 0.000 -7.283) 7.283 3.071 ( 0.000 0.000 -7.283) 7.283 3.785 ( 0.000 0.000 2.735) 2.735 3.785 ( -0.000 0.000 2.735) 2.735 5.053 ( -0.000 -0.000 -22.817) 22.817 5.236 ( 0.000 0.000 -0.401) 0.401 5.236 ( 0.000 0.000 -0.401) 0.401 6.269 ( -0.000 0.000 -1.159) 1.159 7.037 ( 0.000 0.000 6.775) 6.775 10.546 ( 0.000 0.000 -0.165) 0.165 10.546 ( -0.000 -0.000 -0.165) 0.165 10.904 ( -0.000 0.000 0.142) 0.142 14.182 ( 0.000 0.000 -0.388) 0.388 14.182 ( 0.000 0.000 -0.388) 0.388 16.203 ( 0.000 0.000 0.315) 0.315 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 17.807 0.000 14.043) 22.678 1.135 ( 13.754 0.000 19.849) 24.149 1.870 ( 13.057 0.000 23.379) 26.778 3.115 ( 4.166 0.000 -7.152) 8.277 3.163 ( 7.151 0.000 -10.128) 12.398 3.775 ( -0.941 0.000 2.664) 2.825 3.977 ( 16.935 0.000 2.644) 17.141 4.880 ( -12.252 0.000 -14.490) 18.975 5.204 ( -3.095 0.000 -0.393) 3.120 5.279 ( 1.696 0.000 -4.885) 5.171 6.255 ( -1.348 0.000 -0.180) 1.360 6.638 ( -24.091 0.000 15.052) 28.407 10.619 ( 7.076 0.000 -0.182) 7.078 10.888 ( -0.963 0.000 0.108) 0.969 11.556 ( 71.801 0.000 -21.665) 74.998 14.129 ( -5.652 0.000 -0.940) 5.730 14.132 ( -4.858 0.000 -0.384) 4.873 15.913 ( -24.181 0.000 3.727) 24.466 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 10.091 0.000 19.415) 21.881 1.564 ( 23.145 0.000 9.878) 25.165 2.341 ( 28.528 0.000 4.753) 28.921 3.235 ( 7.203 0.000 -6.653) 9.805 3.300 ( 5.502 0.000 -13.923) 14.971 3.747 ( -1.674 0.000 2.414) 2.938 4.350 ( 12.541 0.000 -0.530) 12.552 4.702 ( 0.920 0.000 -3.553) 3.670 5.109 ( -6.053 0.000 -0.378) 6.064 5.297 ( 0.916 0.000 -5.123) 5.204 6.205 ( -4.317 0.000 5.955) 7.356 6.287 ( -9.657 0.000 8.084) 12.593 10.833 ( 13.506 0.000 -0.225) 13.507 10.862 ( -1.367 0.000 0.207) 1.382 12.802 ( 40.557 0.000 -16.574) 43.813 13.949 ( -8.955 0.000 -8.507) 12.351 13.983 ( -9.591 0.000 -0.373) 9.598 15.415 ( -20.292 0.000 4.444) 20.773 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 17.101 0.000 8.600) 19.141 2.040 ( 22.563 0.000 6.923) 23.601 2.888 ( 22.045 0.000 -3.627) 22.342 3.390 ( 3.531 0.000 -14.680) 15.098 3.391 ( 6.883 0.000 -5.179) 8.613 3.717 ( -0.472 0.000 1.519) 1.591 4.337 ( -6.799 0.000 -5.733) 8.893 4.957 ( -8.707 0.000 -0.389) 8.715 4.997 ( 18.142 0.000 5.494) 18.956 5.376 ( 8.655 0.000 -2.132) 8.914 6.089 ( -4.675 0.000 11.064) 12.011 6.185 ( -3.215 0.000 -0.310) 3.229 10.844 ( 0.059 0.000 0.191) 0.200 11.167 ( 18.665 0.000 -0.275) 18.667 12.946 ( -21.011 0.000 7.933) 22.459 13.739 ( -14.040 0.000 -0.359) 14.045 14.058 ( 17.561 0.000 -23.565) 29.389 15.121 ( -9.363 0.000 2.320) 9.646 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 22.057 0.000 -0.100) 22.057 2.478 ( 19.740 0.000 4.637) 20.277 3.193 ( 7.172 0.000 -9.304) 11.748 3.450 ( -2.028 0.000 -1.185) 2.349 3.461 ( 3.852 0.000 -12.276) 12.866 3.786 ( 7.870 0.000 -1.492) 8.010 4.163 ( -10.075 0.000 -5.718) 11.585 4.754 ( -10.854 0.000 -0.481) 10.864 5.313 ( 13.761 0.000 5.260) 14.732 5.654 ( 15.355 0.000 3.722) 15.799 6.025 ( -2.096 0.000 7.660) 7.942 6.128 ( -1.955 0.000 0.167) 1.962 10.881 ( 3.960 0.000 0.112) 3.961 11.590 ( 22.072 0.000 -0.314) 22.074 12.370 ( -30.210 0.000 5.835) 30.768 13.408 ( -17.986 0.000 -0.347) 17.989 14.387 ( 12.668 0.000 -14.953) 19.598 14.973 ( -5.987 0.000 0.586) 6.016 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 22.384 0.000 -4.922) 22.919 2.847 ( 15.976 0.000 2.818) 16.223 3.188 ( -7.093 0.000 -11.018) 13.104 3.340 ( -7.932 0.000 0.645) 7.959 3.566 ( 6.371 0.000 -9.265) 11.244 3.936 ( -11.346 0.000 -7.536) 13.621 4.000 ( 11.886 0.000 -1.991) 12.052 4.515 ( -12.260 0.000 -0.751) 12.283 5.581 ( 11.730 0.000 6.807) 13.562 5.870 ( 1.529 0.000 9.027) 9.156 6.016 ( 3.922 0.000 0.830) 4.009 6.119 ( 0.583 0.000 1.986) 2.070 11.026 ( 10.464 0.000 0.234) 10.467 11.783 ( -25.954 0.000 2.794) 26.104 12.062 ( 23.518 0.000 -0.334) 23.521 13.003 ( -21.128 0.000 -0.342) 21.131 14.590 ( 7.727 0.000 -8.236) 11.294 14.853 ( -5.857 0.000 -1.376) 6.017 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( -17.405 0.000 -8.050) 19.177 2.928 ( 17.405 0.000 -8.050) 19.177 3.134 ( -11.958 0.000 1.541) 12.057 3.134 ( 11.958 0.000 1.541) 12.057 3.723 ( -8.984 0.000 -8.958) 12.687 3.723 ( 8.984 0.000 -8.958) 12.687 4.256 ( -12.701 0.000 -1.302) 12.767 4.256 ( 12.701 0.000 -1.302) 12.767 5.780 ( -7.511 0.000 7.678) 10.741 5.780 ( 7.511 0.000 7.678) 10.741 6.109 ( -2.495 0.000 1.911) 3.143 6.109 ( 2.495 0.000 1.911) 3.143 11.323 ( -18.471 0.000 0.995) 18.498 11.323 ( 18.471 0.000 0.995) 18.498 12.545 ( -23.101 0.000 -0.340) 23.104 12.545 ( 23.101 0.000 -0.340) 23.104 14.729 ( -6.210 0.000 -4.087) 7.434 14.729 ( 6.210 0.000 -4.087) 7.434 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 12.283 12.283 11.467) 20.815 1.264 ( 6.062 6.062 22.956) 24.504 2.042 ( 17.183 17.183 13.267) 27.686 3.082 ( 0.110 0.110 -5.612) 5.614 3.294 ( 8.421 8.421 -11.392) 16.480 3.953 ( 8.205 8.205 2.143) 11.800 3.985 ( 8.240 8.240 2.337) 11.885 4.744 ( -10.265 -10.265 -10.019) 17.638 5.246 ( -1.086 -1.086 -6.047) 6.239 5.250 ( 0.741 0.741 -0.949) 1.414 6.243 ( -1.220 -1.220 0.557) 1.813 6.464 ( -12.904 -12.904 14.665) 23.412 10.486 ( -2.472 -2.472 0.559) 3.541 10.887 ( -1.278 -1.278 -0.111) 1.811 12.291 ( 51.636 51.636 -23.954) 76.852 13.978 ( -9.913 -9.913 -0.489) 14.028 14.160 ( -2.233 -2.233 -2.356) 3.940 15.716 ( -16.151 -16.151 4.251) 23.234 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 9.204 3.944 17.169) 19.876 1.593 ( 22.275 4.711 8.203) 24.201 2.504 ( 24.744 14.097 2.321) 28.573 3.127 ( 3.930 -5.121 -5.159) 8.264 3.451 ( 6.299 9.407 -11.514) 16.148 3.952 ( -1.005 17.891 0.749) 17.935 4.342 ( 10.179 -0.633 -1.097) 10.258 4.601 ( 4.321 -8.102 -0.466) 9.194 5.165 ( -4.806 3.484 -2.891) 6.602 5.287 ( 1.522 -0.580 -3.753) 4.092 6.187 ( -5.658 -2.271 9.257) 11.085 6.246 ( -5.817 -3.151 3.365) 7.422 10.578 ( 10.158 -15.945 0.566) 18.914 10.848 ( -2.075 -2.517 -0.165) 3.266 13.121 ( 17.569 18.727 -4.629) 26.092 13.741 ( -11.359 -14.700 -1.870) 18.671 14.092 ( 1.270 8.608 -15.479) 17.757 15.402 ( -11.769 -0.486 2.944) 12.141 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 17.300 4.119 6.839) 19.053 2.069 ( 22.970 3.410 5.620) 23.892 2.963 ( 18.081 6.663 -5.372) 20.005 3.225 ( 5.119 -8.356 -6.128) 11.558 3.557 ( 4.157 10.193 -6.428) 12.748 3.924 ( -1.543 16.565 -2.089) 16.768 4.286 ( -6.767 -3.917 -3.015) 8.380 4.933 ( 11.937 -0.736 3.144) 12.366 5.076 ( 1.043 5.251 0.556) 5.382 5.364 ( 7.831 -0.937 -1.967) 8.128 6.066 ( -4.392 -2.226 10.594) 11.682 6.175 ( -2.878 -0.888 -1.233) 3.254 10.806 ( 1.029 -4.032 0.508) 4.192 10.877 ( 15.489 -22.398 -0.444) 27.235 12.905 ( -26.779 -6.055 8.532) 28.750 13.488 ( -15.336 -20.637 0.195) 25.713 14.364 ( 18.344 24.808 -22.592) 38.240 15.243 ( -4.734 10.218 1.388) 11.346 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 21.739 3.948 -0.903) 22.113 2.515 ( 19.969 3.603 3.611) 20.610 3.207 ( 5.267 1.226 -11.527) 12.733 3.329 ( 5.253 -8.764 -5.116) 11.427 3.599 ( -1.432 12.377 -0.238) 12.462 3.919 ( 1.485 7.085 -3.595) 8.082 4.138 ( -6.712 1.255 -3.542) 7.692 4.846 ( -9.477 7.719 -1.960) 12.379 5.329 ( 13.592 1.440 5.041) 14.568 5.627 ( 15.242 -2.448 3.337) 15.794 6.007 ( -1.846 -1.651 7.458) 7.858 6.121 ( -1.961 -0.601 -0.806) 2.203 10.834 ( 3.408 -4.601 0.045) 5.725 11.271 ( 21.139 -26.353 -0.250) 33.785 12.294 ( -30.190 -7.708 5.401) 31.623 13.122 ( -19.768 -24.359 0.003) 31.370 14.678 ( 11.732 24.035 -14.055) 30.213 15.165 ( -3.466 15.753 0.116) 16.130 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 21.168 2.579 -5.141) 21.935 2.875 ( 14.081 2.716 0.861) 14.366 3.205 ( -3.807 1.424 -10.032) 10.825 3.419 ( -0.898 -2.410 -3.096) 4.025 3.521 ( -0.951 6.466 -0.829) 6.588 3.839 ( -9.615 -5.666 -2.918) 11.535 4.161 ( 8.835 11.693 -4.708) 15.394 4.627 ( -11.456 9.373 -2.635) 15.035 5.587 ( 11.142 0.590 6.320) 12.823 5.853 ( 2.607 -1.520 8.170) 8.709 5.998 ( 3.476 -1.699 1.191) 4.049 6.107 ( 0.264 -0.941 1.220) 1.563 10.969 ( 10.082 -5.529 0.181) 11.500 11.694 ( -9.664 -14.064 1.902) 17.170 11.748 ( 7.206 -20.926 0.374) 22.135 12.686 ( -22.308 -27.019 -0.213) 35.039 14.865 ( 7.061 22.844 -8.004) 25.214 15.086 ( -4.275 19.166 -1.639) 19.705 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( -13.039 -0.420 -7.142) 14.873 2.902 ( 13.039 -0.420 -7.142) 14.873 3.252 ( -10.058 7.742 -0.204) 12.695 3.252 ( 10.058 7.742 -0.204) 12.695 3.639 ( -8.667 -5.048 -4.109) 10.839 3.639 ( 8.667 -5.048 -4.109) 10.839 4.385 ( -11.784 10.517 -3.449) 16.167 4.385 ( 11.784 10.517 -3.449) 16.167 5.776 ( -7.111 -0.336 7.068) 10.032 5.776 ( 7.111 -0.336 7.068) 10.032 6.092 ( -2.759 -1.599 1.675) 3.602 6.092 ( 2.759 -1.599 1.675) 3.602 11.258 ( -18.104 -6.222 0.936) 19.166 11.258 ( 18.104 -6.222 0.936) 19.166 12.213 ( -23.404 -28.299 -0.323) 36.724 12.213 ( 23.404 -28.299 -0.323) 36.724 14.989 ( -5.253 21.419 -4.181) 22.447 14.989 ( 5.253 21.419 -4.181) 22.447 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 10.337 10.337 10.667) 18.096 1.812 ( 16.161 16.161 5.316) 23.466 2.836 ( 16.224 16.224 -3.142) 23.158 3.066 ( -0.772 -0.772 -2.040) 2.314 3.627 ( 7.183 7.183 -10.380) 14.524 4.303 ( -0.192 -0.192 -1.797) 1.817 4.426 ( 13.922 13.922 1.066) 19.718 4.433 ( 2.125 2.125 4.144) 5.119 5.193 ( -0.517 -0.517 -4.262) 4.325 5.300 ( 1.656 1.656 -2.134) 3.169 6.098 ( -5.388 -5.388 11.530) 13.820 6.197 ( -1.937 -1.937 -2.171) 3.495 10.364 ( -3.573 -3.573 1.022) 5.155 10.780 ( -3.714 -3.714 0.012) 5.252 13.169 ( -14.812 -14.812 10.357) 23.368 13.370 ( -19.392 -19.392 -0.570) 27.431 14.460 ( 24.088 24.088 -25.477) 42.538 15.420 ( 2.227 2.227 0.943) 3.288 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 17.382 11.124 3.153) 20.877 2.207 ( 20.921 10.347 3.456) 23.594 3.085 ( 2.440 -4.338 -2.182) 5.434 3.114 ( 9.756 6.069 -8.799) 14.472 3.759 ( 6.151 8.743 -5.152) 11.867 4.168 ( -9.737 -1.911 3.457) 10.507 4.372 ( -1.163 20.158 -1.256) 20.230 4.929 ( 22.050 0.237 3.279) 22.294 5.171 ( -1.356 3.873 -1.637) 4.418 5.358 ( 5.431 0.687 -1.960) 5.815 6.005 ( -3.198 -3.373 9.252) 10.354 6.153 ( -2.324 -1.208 -3.139) 4.088 10.419 ( 7.930 -18.349 0.372) 19.993 10.717 ( -1.678 -4.997 0.319) 5.281 12.666 ( -29.403 -16.918 7.676) 34.781 12.976 ( -20.190 -27.491 0.351) 34.110 14.916 ( 18.539 26.061 -18.605) 37.000 15.476 ( 2.709 11.374 0.009) 11.692 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 20.456 9.999 -2.157) 22.871 2.631 ( 19.337 7.747 1.661) 20.897 3.140 ( 2.506 -6.653 -3.299) 7.837 3.247 ( 3.935 -0.556 -9.959) 10.722 3.864 ( 2.383 10.873 -0.443) 11.140 3.952 ( -10.742 0.332 5.266) 11.967 4.349 ( 0.075 16.114 -4.301) 16.678 5.031 ( -6.925 9.786 -2.730) 12.296 5.361 ( 14.258 1.274 4.459) 14.993 5.568 ( 14.068 -2.741 1.670) 14.430 5.964 ( -1.208 -2.281 6.779) 7.254 6.108 ( -1.787 -0.630 -2.757) 3.345 10.623 ( 8.756 -22.571 -0.655) 24.219 10.767 ( 9.435 -12.457 0.747) 15.645 12.053 ( -29.052 -15.510 4.518) 33.241 12.527 ( -23.184 -31.477 0.129) 39.094 15.213 ( 10.701 25.456 -12.075) 30.139 15.517 ( 1.027 16.898 -0.859) 16.950 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 18.514 7.425 -5.069) 20.581 2.961 ( 10.375 5.576 -2.293) 12.000 3.178 ( 2.256 -4.630 -4.111) 6.590 3.310 ( 2.415 -4.675 -5.542) 7.642 3.736 ( -8.816 5.456 5.181) 11.590 3.814 ( -7.120 8.208 1.298) 10.943 4.432 ( 7.879 14.180 -5.041) 16.988 4.850 ( -10.072 11.646 -3.705) 15.836 5.605 ( 9.838 1.047 5.045) 11.106 5.814 ( 5.598 -2.028 5.463) 8.080 5.952 ( 2.094 -2.489 1.946) 3.791 6.087 ( -0.563 -0.903 -0.199) 1.082 10.788 ( 9.885 -13.268 -0.031) 16.545 11.095 ( 19.724 -29.078 -0.018) 35.137 11.499 ( -24.182 -13.758 2.231) 27.911 12.035 ( -24.269 -33.908 -0.138) 41.698 15.379 ( 5.857 24.732 -7.594) 26.527 15.515 ( -1.164 20.661 -2.321) 20.824 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( -10.139 3.834 -6.522) 12.651 2.940 ( 10.139 3.834 -6.522) 12.651 3.296 ( -5.412 -3.740 -2.372) 6.993 3.296 ( 5.412 -3.740 -2.372) 6.993 3.668 ( -3.890 8.001 3.241) 9.468 3.668 ( 3.890 8.001 3.241) 9.468 4.632 ( -10.695 12.924 -4.417) 17.347 4.632 ( 10.695 12.924 -4.417) 17.347 5.770 ( -6.134 -0.122 5.371) 8.154 5.770 ( 6.134 -0.122 5.371) 8.154 6.050 ( -3.808 -2.229 1.134) 4.556 6.050 ( 3.808 -2.229 1.134) 4.556 11.066 ( -17.274 -12.567 0.822) 21.378 11.066 ( 17.274 -12.567 0.822) 21.378 11.543 ( -23.058 -33.765 -0.259) 40.888 11.543 ( 23.058 -33.765 -0.259) 40.888 15.470 ( -3.220 23.244 -4.513) 23.896 15.470 ( 3.220 23.244 -4.513) 23.896 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 16.533 16.533 -0.433) 23.385 2.485 ( 16.004 16.004 1.756) 22.701 3.030 ( -0.902 -0.902 1.868) 2.262 3.197 ( 1.678 1.678 -13.246) 13.457 3.916 ( 5.989 5.989 0.853) 8.512 4.100 ( -3.336 -3.336 2.900) 5.539 4.706 ( 4.742 4.742 2.867) 7.293 5.024 ( 14.237 14.237 0.688) 20.147 5.255 ( 3.589 3.589 0.092) 5.076 5.385 ( 2.484 2.484 -3.199) 4.751 5.947 ( -1.885 -1.885 7.627) 8.079 6.126 ( -1.428 -1.428 -4.541) 4.970 10.167 ( -6.017 -6.017 0.240) 8.512 10.624 ( -3.489 -3.489 0.446) 4.954 12.220 ( -25.766 -25.766 6.132) 36.951 12.414 ( -26.336 -26.336 -0.412) 37.247 15.378 ( 18.291 18.291 -13.664) 29.254 15.686 ( 8.727 8.727 -1.067) 12.388 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 17.975 14.263 -2.978) 23.139 2.831 ( 16.550 11.472 -0.122) 20.138 3.035 ( 1.103 -3.315 2.942) 4.567 3.206 ( -0.058 -3.032 -10.495) 10.924 3.919 ( -5.200 -0.667 6.999) 8.744 4.092 ( 0.898 7.744 -0.896) 7.847 4.681 ( -1.772 13.722 -0.053) 13.836 5.236 ( -4.923 9.776 -1.488) 11.046 5.387 ( 15.754 2.647 2.729) 16.206 5.533 ( 11.662 -0.771 -0.911) 11.723 5.925 ( -0.705 -1.283 5.378) 5.573 6.098 ( -1.170 -0.321 -3.628) 3.826 10.161 ( 5.123 -17.962 -0.144) 18.679 10.595 ( 1.066 -7.076 0.317) 7.163 11.666 ( -26.595 -21.664 3.614) 34.492 11.879 ( -25.933 -30.521 -0.173) 40.051 15.672 ( 10.653 18.625 -9.749) 23.568 15.829 ( 5.133 13.119 -2.065) 14.238 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 14.120 9.819 -3.843) 17.623 3.040 ( 1.045 -2.306 -0.607) 2.604 3.140 ( 9.711 6.105 0.060) 11.471 3.217 ( 1.613 -3.489 -4.877) 6.209 3.808 ( -3.703 3.165 5.219) 7.138 4.020 ( -7.785 7.914 1.547) 11.209 4.729 ( 6.449 14.135 -2.689) 15.767 5.093 ( -8.472 11.746 -2.792) 14.749 5.625 ( 8.740 0.734 3.177) 9.328 5.786 ( 8.812 -0.182 1.831) 9.002 5.906 ( 0.209 -1.842 2.087) 2.791 6.075 ( -1.414 -0.111 -0.625) 1.550 10.362 ( 13.933 -23.813 -0.091) 27.590 10.684 ( 7.891 -13.457 0.027) 15.600 11.154 ( -22.957 -19.660 1.952) 30.287 11.357 ( -23.984 -30.571 -0.319) 38.857 15.832 ( 5.254 18.785 -6.992) 20.721 15.899 ( 1.678 16.182 -3.293) 16.598 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -4.424 1.187 -2.172) 5.069 3.013 ( 4.424 1.187 -2.172) 5.069 3.243 ( -1.855 1.717 -2.158) 3.323 3.243 ( 1.855 1.717 -2.158) 3.323 3.841 ( -7.159 7.021 3.293) 10.554 3.841 ( 7.159 7.021 3.293) 10.554 4.903 ( -9.471 13.174 -3.213) 16.541 4.903 ( 9.471 13.174 -3.213) 16.541 5.772 ( -5.498 0.184 2.962) 6.248 5.772 ( 5.498 0.184 2.962) 6.248 6.011 ( -5.329 -1.170 0.798) 5.514 6.011 ( 5.329 -1.170 0.798) 5.514 10.714 ( -19.618 -22.289 0.693) 29.701 10.714 ( 19.618 -22.289 0.693) 29.701 10.933 ( -16.409 -23.246 -0.273) 28.455 10.933 ( 16.409 -23.246 -0.273) 28.455 15.900 ( -1.535 18.059 -4.921) 18.781 15.900 ( 1.535 18.059 -4.921) 18.781 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 13.512 13.512 -2.706) 19.300 2.986 ( -0.436 -0.436 4.849) 4.888 3.098 ( 12.510 12.510 -0.452) 17.697 3.156 ( -0.796 -0.796 -6.709) 6.802 3.887 ( -2.264 -2.264 4.852) 5.813 4.185 ( 0.530 0.530 -0.211) 0.779 4.866 ( 5.663 5.663 1.271) 8.109 5.421 ( 3.662 3.662 1.392) 5.363 5.443 ( 3.441 3.441 -1.078) 4.984 5.601 ( 10.076 10.076 -1.272) 14.307 5.906 ( -1.008 -1.008 2.724) 3.075 6.094 ( -0.069 -0.069 -1.930) 1.933 9.926 ( -4.692 -4.692 -0.087) 6.636 10.474 ( -4.278 -4.278 0.010) 6.050 11.191 ( -23.371 -23.371 2.511) 33.147 11.287 ( -26.974 -26.974 -0.319) 38.148 15.978 ( 11.243 11.243 -7.662) 17.650 16.051 ( 8.338 8.338 -3.359) 12.261 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( 3.588 2.132 1.710) 4.510 2.981 ( 0.057 -2.148 6.226) 6.586 3.226 ( 7.761 6.815 -5.694) 11.794 3.332 ( 8.378 10.029 -3.154) 13.443 3.849 ( -0.268 0.697 2.660) 2.762 4.106 ( -7.530 0.373 0.880) 7.591 4.994 ( 7.485 11.442 -0.450) 13.680 5.328 ( -6.861 10.934 -1.194) 12.963 5.617 ( 8.187 -2.084 0.826) 8.488 5.826 ( 6.991 3.978 0.289) 8.049 5.875 ( 0.489 -1.174 0.664) 1.435 6.084 ( -1.418 0.822 0.433) 1.695 9.967 ( 8.512 -13.178 -0.015) 15.688 10.436 ( 1.057 -10.786 -0.180) 10.839 10.712 ( -23.859 -21.462 1.047) 32.108 10.805 ( -18.096 -23.695 0.013) 29.815 16.146 ( 5.326 11.736 -6.202) 14.303 16.174 ( 3.718 10.511 -4.456) 12.007 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.984 ( -0.030 -2.307 5.297) 5.777 2.984 ( 0.030 -2.307 5.297) 5.777 3.376 ( -4.228 9.175 -5.184) 11.354 3.376 ( 4.228 9.175 -5.184) 11.354 3.929 ( -7.878 1.490 1.634) 8.183 3.929 ( 7.878 1.490 1.634) 8.183 5.165 ( -8.568 12.034 -1.341) 14.834 5.165 ( 8.568 12.034 -1.341) 14.834 5.763 ( -5.912 -1.481 0.660) 6.131 5.763 ( 5.912 -1.481 0.660) 6.131 6.015 ( -5.693 1.557 1.003) 5.987 6.015 ( 5.693 1.557 1.003) 5.987 10.257 ( -18.971 -18.944 0.273) 26.811 10.257 ( 18.971 -18.944 0.273) 26.811 10.533 ( -8.672 -17.436 -0.080) 19.474 10.533 ( 8.672 -17.436 -0.080) 19.474 16.206 ( -0.629 11.602 -5.285) 12.764 16.206 ( 0.629 11.602 -5.285) 12.764 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -0.695 -0.695 8.808) 8.863 2.958 ( -0.780 -0.780 6.709) 6.799 3.419 ( 9.598 9.598 -6.393) 15.004 3.524 ( 7.383 7.383 -4.474) 11.359 3.849 ( 0.161 0.161 0.522) 0.570 4.046 ( -5.542 -5.542 0.150) 7.839 5.209 ( 9.645 9.645 0.026) 13.640 5.529 ( 1.357 1.357 -1.515) 2.445 5.544 ( 2.293 2.293 1.153) 3.441 5.811 ( -3.837 -3.837 -0.426) 5.443 5.957 ( 6.242 6.242 0.477) 8.841 6.096 ( -0.139 -0.139 1.219) 1.235 9.839 ( 0.786 0.786 -0.055) 1.112 10.255 ( -6.170 -6.170 -0.194) 8.728 10.328 ( -17.846 -17.846 -0.627) 25.246 10.372 ( -15.198 -15.198 1.090) 21.521 16.322 ( 5.570 5.570 -5.629) 9.681 16.333 ( 4.970 4.970 -5.332) 8.822 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( -0.148 -1.066 8.943) 9.007 2.948 ( 0.148 -1.066 8.943) 9.007 3.567 ( -3.673 8.604 -5.737) 10.974 3.567 ( 3.673 8.604 -5.737) 10.974 3.912 ( -6.202 -2.704 -0.153) 6.767 3.912 ( 6.202 -2.704 -0.153) 6.767 5.393 ( -8.124 10.014 -0.287) 12.898 5.393 ( 8.124 10.014 -0.287) 12.898 5.702 ( -6.708 -4.460 -0.107) 8.056 5.702 ( 6.708 -4.460 -0.107) 8.056 6.061 ( -3.451 2.335 1.000) 4.285 6.061 ( 3.451 2.335 1.000) 4.285 9.987 ( -12.901 -7.036 -0.161) 14.696 9.987 ( 12.901 -7.037 -0.161) 14.696 10.209 ( -2.215 -13.371 0.134) 13.554 10.209 ( 2.215 -13.371 0.134) 13.554 16.381 ( -0.243 5.539 -5.540) 7.838 16.381 ( 0.243 5.539 -5.540) 7.838 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 0.000 0.000 10.120) 10.120 2.938 ( 0.000 0.000 10.120) 10.120 3.679 ( 0.000 0.000 -6.037) 6.037 3.679 ( 0.000 0.000 -6.037) 6.037 3.862 ( -0.000 -0.000 -0.666) 0.666 3.862 ( 0.000 0.000 -0.666) 0.666 5.558 ( 0.000 0.000 -1.181) 1.181 5.558 ( 0.000 0.000 -1.181) 1.181 5.596 ( -0.000 -0.000 1.041) 1.041 5.596 ( 0.000 0.000 1.041) 1.041 6.088 ( 0.000 0.000 0.916) 0.916 6.088 ( 0.000 0.000 0.916) 0.916 9.941 ( 0.000 0.000 -0.894) 0.894 9.941 ( 0.000 0.000 -0.894) 0.894 10.041 ( 0.000 0.000 0.774) 0.774 10.041 ( 0.000 0.000 0.774) 0.774 16.438 ( 0.000 0.000 -5.633) 5.633 16.438 ( 0.000 0.000 -5.633) 5.633 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 0.000 6.912) 6.912 1.186 ( 0.000 0.000 6.912) 6.912 2.380 ( 0.000 -0.000 17.494) 17.494 2.948 ( -0.000 -0.000 -3.508) 3.508 2.948 ( 0.000 0.000 -3.508) 3.508 3.825 ( 0.000 0.000 1.004) 1.004 3.825 ( 0.000 0.000 1.004) 1.004 4.635 ( 0.000 0.000 -13.129) 13.129 5.229 ( 0.000 0.000 -0.178) 0.178 5.229 ( 0.000 0.000 -0.178) 0.178 6.252 ( 0.000 0.000 -0.417) 0.417 7.136 ( -0.000 -0.000 2.417) 2.417 10.543 ( 0.000 0.000 -0.073) 0.073 10.543 ( 0.000 0.000 -0.073) 0.073 10.907 ( -0.000 -0.000 0.063) 0.063 14.175 ( -0.000 0.000 -0.173) 0.173 14.175 ( 0.000 0.000 -0.173) 0.173 16.208 ( 0.000 0.000 0.140) 0.140 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 14.789 0.000 6.071) 15.986 1.464 ( 22.504 0.000 9.296) 24.349 2.214 ( -10.316 0.000 7.539) 12.777 2.994 ( 4.413 0.000 -3.439) 5.595 3.052 ( 6.293 0.000 -0.938) 6.362 3.814 ( -1.073 0.000 0.966) 1.443 4.048 ( 19.698 0.000 3.558) 20.017 4.555 ( -6.122 0.000 -12.042) 13.509 5.197 ( -3.083 0.000 -0.174) 3.088 5.226 ( -0.532 0.000 -0.949) 1.088 6.247 ( -0.554 0.000 -0.292) 0.626 6.837 ( -21.200 0.000 4.374) 21.647 10.616 ( 7.050 0.000 -0.081) 7.050 10.891 ( -0.754 0.000 0.071) 0.757 11.298 ( 59.776 0.000 -5.116) 59.994 14.114 ( -6.731 0.000 -0.361) 6.740 14.125 ( -4.852 0.000 -0.171) 4.855 15.957 ( -21.819 0.000 0.900) 21.837 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 20.561 0.000 4.654) 21.081 1.810 ( 4.329 0.000 21.844) 22.269 2.234 ( 17.691 0.000 -14.275) 22.732 3.123 ( 7.889 0.000 -3.173) 8.503 3.159 ( 4.423 0.000 -1.190) 4.581 3.782 ( -2.003 0.000 0.839) 2.172 4.352 ( -1.815 0.000 0.522) 1.889 4.625 ( 22.992 0.000 -2.815) 23.164 5.103 ( -6.045 0.000 -0.168) 6.048 5.213 ( 0.014 0.000 -2.266) 2.267 6.226 ( -1.562 0.000 -0.054) 1.562 6.462 ( -14.087 0.000 4.560) 14.807 10.829 ( 13.465 0.000 -0.100) 13.466 10.865 ( -1.347 0.000 0.103) 1.351 12.557 ( 55.668 0.000 -5.901) 55.980 13.843 ( -20.554 0.000 -2.210) 20.673 13.976 ( -9.581 0.000 -0.166) 9.582 15.474 ( -21.137 0.000 1.330) 21.179 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 6.097 0.000 10.959) 12.541 2.159 ( 20.500 0.000 3.393) 20.778 2.659 ( 18.273 0.000 -12.338) 22.048 3.247 ( 4.334 0.000 -1.453) 4.571 3.303 ( 8.835 0.000 -2.504) 9.183 3.739 ( -1.705 0.000 0.515) 1.781 4.253 ( -6.348 0.000 -1.996) 6.654 4.950 ( -8.739 0.000 -0.173) 8.740 5.131 ( 20.593 0.000 6.612) 21.628 5.292 ( 11.105 0.000 -5.387) 12.342 6.182 ( -2.631 0.000 0.048) 2.632 6.250 ( -7.046 0.000 3.782) 7.997 10.848 ( -0.001 0.000 0.087) 0.087 11.162 ( 18.628 0.000 -0.123) 18.629 13.154 ( -24.043 0.000 10.642) 26.293 13.611 ( 26.139 0.000 -16.732) 31.036 13.733 ( -14.030 0.000 -0.160) 14.031 15.155 ( -10.630 0.000 0.832) 10.663 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 15.104 0.000 3.570) 15.520 2.558 ( 17.998 0.000 2.274) 18.141 2.922 ( 7.269 0.000 -10.367) 12.662 3.338 ( 4.476 0.000 -1.981) 4.895 3.425 ( 1.065 0.000 -0.829) 1.350 3.763 ( 5.834 0.000 -0.582) 5.863 4.073 ( -11.265 0.000 -2.328) 11.503 4.746 ( -10.986 0.000 -0.215) 10.988 5.438 ( 14.186 0.000 4.956) 15.027 5.669 ( 18.859 0.000 -1.457) 18.915 6.115 ( -3.780 0.000 1.332) 4.008 6.160 ( -1.996 0.000 1.944) 2.786 10.883 ( 3.926 0.000 0.050) 3.927 11.584 ( 22.048 0.000 -0.140) 22.049 12.477 ( -34.010 0.000 3.253) 34.165 13.402 ( -17.979 0.000 -0.155) 17.979 14.135 ( 20.035 0.000 -7.099) 21.255 14.981 ( -7.312 0.000 0.183) 7.314 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 18.556 0.000 -0.411) 18.560 2.895 ( 14.654 0.000 1.348) 14.716 2.969 ( -2.763 0.000 -7.127) 7.644 3.350 ( -7.096 0.000 0.261) 7.101 3.435 ( 5.213 0.000 -3.075) 6.053 3.811 ( -13.214 0.000 -3.396) 13.643 3.966 ( 12.312 0.000 -0.948) 12.349 4.502 ( -12.588 0.000 -0.342) 12.592 5.723 ( 12.243 0.000 5.067) 13.250 5.977 ( 10.225 0.000 -1.523) 10.338 6.034 ( -3.717 0.000 4.122) 5.550 6.145 ( -0.083 0.000 -0.024) 0.086 11.030 ( 10.767 0.000 0.112) 10.768 11.831 ( -28.032 0.000 1.361) 28.065 12.057 ( 23.509 0.000 -0.149) 23.510 12.998 ( -21.126 0.000 -0.152) 21.126 14.454 ( 11.970 0.000 -3.718) 12.535 14.830 ( -7.623 0.000 -0.649) 7.651 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -13.422 0.000 -3.317) 13.825 2.801 ( 13.422 0.000 -3.317) 13.825 3.160 ( -11.114 0.000 0.712) 11.137 3.160 ( 11.114 0.000 0.712) 11.137 3.575 ( -9.009 0.000 -4.044) 9.876 3.575 ( 9.009 0.000 -4.044) 9.876 4.234 ( -13.277 0.000 -0.607) 13.291 4.234 ( 13.277 0.000 -0.607) 13.291 5.919 ( -6.957 0.000 4.339) 8.199 5.919 ( 6.957 0.000 4.339) 8.199 6.122 ( -3.152 0.000 -0.397) 3.177 6.122 ( 3.152 0.000 -0.397) 3.177 11.340 ( -19.480 0.000 0.474) 19.486 11.340 ( 19.480 0.000 0.474) 19.486 12.540 ( -23.100 0.000 -0.151) 23.100 12.540 ( 23.100 0.000 -0.151) 23.100 14.662 ( -8.811 0.000 -1.836) 9.000 14.662 ( 8.811 0.000 -1.836) 9.000 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 9.469 9.469 5.037) 14.307 1.714 ( 13.934 13.934 16.919) 25.973 2.140 ( -1.382 -1.382 -3.772) 4.248 2.986 ( 1.346 1.346 -2.752) 3.346 3.175 ( 7.625 7.625 -0.956) 10.826 3.986 ( 7.850 7.850 0.862) 11.135 4.073 ( 9.671 9.671 5.073) 14.587 4.491 ( -4.930 -4.930 -10.665) 12.741 5.169 ( -2.451 -2.451 -1.506) 3.780 5.235 ( 0.339 0.339 -0.422) 0.639 6.238 ( -0.886 -0.886 -0.292) 1.287 6.670 ( -13.323 -13.323 4.699) 19.419 10.495 ( -2.088 -2.088 0.218) 2.961 10.886 ( -1.357 -1.357 -0.021) 1.919 11.982 ( 51.354 51.354 -6.613) 72.925 13.970 ( -9.975 -9.975 -0.218) 14.108 14.129 ( -4.677 -4.677 -0.697) 6.651 15.769 ( -15.891 -15.891 1.145) 22.502 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 19.008 2.829 4.922) 19.838 1.810 ( 0.736 -1.854 16.543) 16.663 2.374 ( 19.188 12.422 -11.965) 25.800 3.045 ( 4.179 -2.342 -2.109) 5.234 3.327 ( 7.412 9.638 -1.417) 12.241 3.979 ( -2.583 18.315 1.108) 18.529 4.329 ( -1.786 -1.771 -0.128) 2.519 4.586 ( 23.586 -3.424 -0.658) 23.842 5.105 ( -3.689 -0.091 -2.016) 4.205 5.232 ( -0.108 1.685 -1.261) 2.108 6.209 ( -1.984 -1.626 -0.330) 2.586 6.400 ( -11.463 -5.607 4.373) 13.489 10.587 ( 9.981 -15.278 0.218) 18.251 10.847 ( -2.115 -2.455 -0.025) 3.241 13.038 ( 45.158 36.878 -2.395) 58.352 13.694 ( -17.233 -12.334 -1.822) 21.270 13.901 ( -15.954 -8.932 -3.519) 18.620 15.444 ( -12.804 -1.777 1.045) 12.969 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 7.505 0.328 8.796) 11.567 2.161 ( 21.284 1.426 2.353) 21.461 2.736 ( 14.388 6.212 -10.561) 18.898 3.148 ( 5.550 -4.580 -1.625) 7.377 3.485 ( 7.697 11.222 -1.079) 13.651 3.914 ( -3.345 16.541 0.133) 16.876 4.241 ( -5.890 -0.830 -1.070) 6.044 4.985 ( -4.354 2.958 1.045) 5.367 5.122 ( 20.408 -1.070 3.652) 20.760 5.294 ( 8.779 0.497 -3.926) 9.630 6.157 ( -2.948 -2.305 -0.411) 3.764 6.219 ( -6.167 -2.881 3.636) 7.717 10.812 ( -0.532 -3.353 0.091) 3.397 10.872 ( 16.782 -22.643 -0.039) 28.184 13.080 ( -31.619 -8.993 6.188) 33.451 13.506 ( -16.205 -19.230 1.466) 25.190 13.953 ( 28.664 28.366 -13.341) 42.476 15.265 ( -5.646 9.371 0.604) 10.957 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 15.560 2.061 2.454) 15.887 2.571 ( 18.052 1.761 1.334) 18.187 2.948 ( 6.492 2.071 -8.630) 10.996 3.264 ( 5.465 -5.154 -1.629) 7.687 3.593 ( 0.511 13.212 -0.220) 13.224 3.892 ( 3.143 11.438 0.073) 11.862 4.072 ( -10.209 0.613 -2.093) 10.439 4.817 ( -10.101 6.386 -0.698) 11.971 5.449 ( 13.745 1.003 4.926) 14.636 5.640 ( 18.913 -2.762 -1.531) 19.175 6.088 ( -3.686 -2.538 0.689) 4.528 6.141 ( -1.668 -1.680 1.936) 3.058 10.834 ( 3.387 -4.795 0.007) 5.870 11.268 ( 21.056 -26.017 -0.068) 33.471 12.388 ( -33.317 -8.658 2.707) 34.530 13.123 ( -20.174 -23.987 0.103) 31.343 14.442 ( 18.210 25.390 -6.588) 31.932 15.167 ( -4.631 15.244 0.048) 15.932 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 17.907 1.816 -1.021) 18.028 2.861 ( 6.937 -0.601 -1.861) 7.207 3.045 ( 5.836 4.364 -3.592) 8.125 3.354 ( 1.725 -4.704 -2.028) 5.405 3.521 ( -4.027 12.789 0.225) 13.410 3.804 ( -12.401 0.326 -0.567) 12.419 4.081 ( 10.928 9.899 -2.333) 14.928 4.587 ( -12.034 7.609 -1.013) 14.274 5.718 ( 11.390 -0.447 4.640) 12.307 5.956 ( 11.265 -2.162 -0.600) 11.486 6.008 ( -4.172 -2.313 2.516) 5.393 6.130 ( -0.025 -1.256 0.364) 1.308 10.972 ( 10.402 -5.623 0.086) 11.825 11.722 ( 18.215 -25.993 0.576) 31.745 11.759 ( -22.560 -9.203 0.510) 24.371 12.683 ( -22.450 -26.877 -0.084) 35.020 14.733 ( 10.925 23.109 -3.614) 25.816 15.059 ( -5.949 18.814 -0.740) 19.746 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( -11.520 0.016 -3.106) 11.932 2.786 ( 11.520 0.016 -3.106) 11.932 3.242 ( -10.187 4.443 -0.519) 11.126 3.242 ( 10.187 4.443 -0.519) 11.126 3.578 ( -8.285 2.572 -1.401) 8.787 3.578 ( 8.285 2.572 -1.401) 8.787 4.330 ( -12.620 8.604 -1.415) 15.339 4.330 ( 12.620 8.604 -1.415) 15.339 5.901 ( -6.586 -1.646 3.782) 7.771 5.901 ( 6.586 -1.646 3.782) 7.771 6.105 ( -3.435 -1.553 -0.190) 3.775 6.105 ( 3.435 -1.553 -0.190) 3.775 11.274 ( -19.081 -6.312 0.445) 20.103 11.274 ( 19.081 -6.312 0.445) 20.103 12.207 ( -23.480 -28.251 -0.149) 36.735 12.207 ( 23.480 -28.251 -0.149) 36.735 14.920 ( -7.698 21.244 -1.873) 22.673 14.920 ( 7.698 21.244 -1.873) 22.673 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 2.500 2.500 10.838) 11.400 1.900 ( 14.329 14.329 2.417) 20.408 2.651 ( 12.682 12.682 -9.922) 20.496 3.031 ( 0.844 0.844 -1.000) 1.557 3.520 ( 9.198 9.198 -1.306) 13.074 4.289 ( -1.408 -1.408 0.077) 1.993 4.444 ( 13.593 13.593 0.476) 19.229 4.520 ( 7.533 7.533 2.965) 11.058 5.106 ( 0.673 0.673 -2.972) 3.121 5.264 ( 1.159 1.159 -0.964) 1.902 6.161 ( -2.888 -2.888 -0.959) 4.195 6.262 ( -6.934 -6.934 3.886) 10.548 10.380 ( -3.702 -3.702 0.394) 5.251 10.781 ( -3.512 -3.512 0.060) 4.967 13.361 ( -19.376 -19.376 -0.254) 27.403 13.416 ( -17.902 -17.902 11.476) 27.796 13.975 ( 30.932 30.932 -17.629) 47.163 15.440 ( 1.405 1.405 0.610) 2.078 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 10.524 6.715 5.044) 13.464 2.262 ( 19.414 8.790 1.375) 21.356 2.862 ( 7.803 5.256 -9.083) 13.077 3.078 ( 3.553 -2.118 -0.344) 4.151 3.710 ( 9.057 10.447 -0.675) 13.843 4.222 ( -5.800 -0.746 1.353) 6.002 4.367 ( -5.744 24.597 0.242) 25.260 5.019 ( 21.566 -2.263 4.586) 22.164 5.122 ( 1.866 3.991 -3.000) 5.331 5.317 ( 6.169 1.281 -1.493) 6.475 6.094 ( -3.534 -3.654 -1.076) 5.196 6.145 ( -3.932 -3.707 2.855) 6.112 10.424 ( 7.129 -18.176 0.111) 19.524 10.723 ( -1.355 -4.852 0.202) 5.041 12.793 ( -32.248 -18.283 3.285) 37.215 12.995 ( -21.302 -28.596 1.161) 35.677 14.595 ( 25.487 30.528 -9.222) 40.824 15.482 ( 2.070 10.648 0.263) 10.850 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 16.076 8.283 0.700) 18.098 2.650 ( 17.110 6.127 0.171) 18.175 2.986 ( 4.807 1.372 -6.308) 8.048 3.165 ( 4.545 -4.026 -0.617) 6.103 3.862 ( 4.038 11.711 0.063) 12.388 4.053 ( -9.879 1.352 3.479) 10.560 4.268 ( -2.268 19.814 -2.824) 20.143 4.988 ( -8.137 9.809 -1.174) 12.798 5.468 ( 14.191 0.209 4.987) 15.043 5.565 ( 17.586 -3.844 -2.103) 18.124 6.022 ( -3.337 -3.498 -0.506) 4.861 6.101 ( -0.583 -1.821 1.625) 2.509 10.612 ( 8.701 -22.114 -0.285) 23.766 10.780 ( 9.132 -12.707 0.345) 15.651 12.127 ( -31.246 -16.379 2.025) 35.337 12.531 ( -23.625 -31.596 0.185) 39.453 15.009 ( 15.303 27.146 -5.658) 31.672 15.506 ( 0.012 16.223 -0.226) 16.225 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 16.404 7.298 -1.707) 18.035 2.896 ( 4.434 3.871 -2.567) 6.421 3.104 ( 8.042 1.458 -2.019) 8.418 3.247 ( 2.929 -4.867 -1.111) 5.788 3.817 ( -6.780 13.003 1.718) 14.765 3.848 ( -9.024 4.285 1.795) 10.150 4.343 ( 8.642 15.205 -2.685) 17.695 4.789 ( -10.758 11.520 -1.672) 15.851 5.706 ( 9.420 -0.749 3.455) 10.061 5.886 ( 11.193 -4.280 1.012) 12.026 5.956 ( -2.454 -2.474 -0.382) 3.505 6.102 ( -0.025 -1.169 0.916) 1.485 10.787 ( 10.449 -13.529 -0.011) 17.094 11.095 ( 19.418 -28.830 0.027) 34.760 11.536 ( -25.737 -13.988 0.983) 29.309 12.033 ( -24.465 -33.945 -0.044) 41.842 15.252 ( 8.896 25.031 -3.472) 26.790 15.478 ( -2.700 20.099 -0.975) 20.303 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -9.206 4.891 -2.755) 10.782 2.836 ( 9.206 4.891 -2.755) 10.782 3.251 ( -3.718 -2.312 -1.328) 4.575 3.251 ( 3.718 -2.312 -1.328) 4.575 3.728 ( -0.931 9.946 1.829) 10.156 3.728 ( 0.931 9.946 1.829) 10.156 4.558 ( -11.326 13.007 -2.074) 17.371 4.558 ( 11.326 13.007 -2.074) 17.371 5.857 ( -5.519 -2.362 2.354) 6.448 5.857 ( 5.519 -2.362 2.354) 6.448 6.065 ( -4.436 -2.058 0.309) 4.900 6.065 ( 4.436 -2.058 0.309) 4.900 11.080 ( -18.204 -12.636 0.391) 22.163 11.080 ( 18.204 -12.636 0.391) 22.163 11.539 ( -23.112 -33.770 -0.126) 40.922 11.539 ( 23.112 -33.770 -0.126) 40.922 15.396 ( -5.348 22.927 -2.017) 23.628 15.396 ( 5.348 22.927 -2.017) 23.628 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 12.845 12.845 1.744) 18.250 2.511 ( 14.629 14.629 0.614) 20.697 2.948 ( 3.281 3.281 -7.805) 9.080 3.064 ( 0.868 0.868 1.044) 1.611 3.915 ( 9.321 9.321 -0.292) 13.185 4.173 ( -4.172 -4.172 2.456) 6.391 4.762 ( 3.338 3.338 1.808) 5.055 5.036 ( 14.376 14.376 0.317) 20.333 5.259 ( 5.585 5.585 0.058) 7.899 5.331 ( 2.046 2.046 -1.497) 3.257 6.017 ( -3.488 -3.488 -1.035) 5.040 6.087 ( -1.580 -1.580 1.474) 2.677 10.170 ( -6.299 -6.299 0.080) 8.908 10.632 ( -3.510 -3.510 0.222) 4.969 12.324 ( -28.033 -28.033 2.929) 39.752 12.407 ( -26.251 -26.251 -0.183) 37.126 15.142 ( 22.035 22.035 -6.633) 31.861 15.678 ( 7.998 7.998 -0.088) 11.312 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 15.693 13.048 -0.711) 20.421 2.822 ( 14.214 10.313 -0.462) 17.568 3.011 ( 3.449 1.367 -4.519) 5.847 3.107 ( 2.913 -1.512 1.152) 3.478 4.042 ( -4.864 0.056 3.755) 6.145 4.076 ( 1.786 6.376 -0.600) 6.648 4.674 ( -4.678 16.610 -0.368) 17.260 5.208 ( -6.378 11.207 -0.903) 12.926 5.449 ( 18.484 0.025 2.567) 18.662 5.513 ( 12.046 -1.832 -1.097) 12.234 5.954 ( -2.689 -2.937 -1.217) 4.164 6.082 ( 0.701 0.113 1.181) 1.377 10.159 ( 4.938 -17.815 -0.065) 18.487 10.600 ( 0.863 -7.339 0.146) 7.391 11.725 ( -28.247 -22.358 1.574) 36.059 11.878 ( -25.986 -30.885 -0.001) 40.363 15.503 ( 13.433 20.275 -4.727) 24.776 15.803 ( 4.149 12.306 -0.584) 13.000 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( 14.087 11.192 -1.776) 18.079 3.001 ( 2.483 5.399 -1.667) 6.172 3.137 ( 7.727 2.844 -1.216) 8.323 3.168 ( 2.771 -2.487 0.419) 3.747 3.905 ( -5.055 1.805 2.970) 6.134 4.044 ( -6.245 7.288 0.675) 9.621 4.681 ( 5.515 16.549 -1.453) 17.504 5.045 ( -9.084 12.948 -1.375) 15.876 5.683 ( 7.903 -1.633 1.761) 8.260 5.812 ( 11.273 -1.985 0.632) 11.464 5.907 ( -0.775 -2.252 -0.899) 2.546 6.091 ( -0.502 0.240 1.115) 1.246 10.360 ( 14.252 -23.697 -0.034) 27.653 10.684 ( 7.665 -13.657 0.018) 15.661 11.186 ( -24.046 -19.885 0.870) 31.215 11.352 ( -24.139 -30.775 -0.138) 39.113 15.713 ( 7.345 19.178 -3.309) 20.801 15.849 ( 0.337 15.492 -1.291) 15.550 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( -5.931 7.471 -1.273) 9.623 2.971 ( 5.931 7.471 -1.273) 9.623 3.210 ( -0.605 -0.662 -0.815) 1.212 3.210 ( 0.605 -0.662 -0.815) 1.212 3.902 ( -5.039 5.926 1.854) 7.997 3.902 ( 5.039 5.926 1.854) 7.997 4.848 ( -9.541 14.708 -1.566) 17.601 4.848 ( 9.541 14.708 -1.566) 17.601 5.811 ( -4.607 -2.113 0.756) 5.124 5.811 ( 4.607 -2.113 0.756) 5.124 6.032 ( -5.810 -0.877 0.761) 5.925 6.032 ( 5.810 -0.877 0.761) 5.925 10.726 ( -20.581 -22.644 0.321) 30.601 10.726 ( 20.581 -22.644 0.321) 30.601 10.928 ( -16.264 -23.053 -0.126) 28.213 10.928 ( 16.264 -23.053 -0.126) 28.213 15.819 ( -3.217 17.742 -2.198) 18.165 15.819 ( 3.217 17.742 -2.198) 18.165 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 14.207 14.207 -1.470) 20.145 3.047 ( 2.382 2.382 -2.958) 4.483 3.047 ( 9.384 9.384 0.752) 13.293 3.110 ( 2.825 2.825 1.259) 4.189 3.981 ( -4.242 -4.242 2.946) 6.684 4.178 ( 1.367 1.367 -0.302) 1.957 4.882 ( 4.924 4.924 0.269) 6.969 5.418 ( 2.383 2.383 -0.840) 3.473 5.452 ( 3.430 3.430 1.014) 4.955 5.585 ( 11.519 11.519 -0.288) 16.293 5.902 ( -2.280 -2.280 -1.375) 3.505 6.101 ( 1.279 1.279 1.145) 2.141 9.924 ( -4.685 -4.685 -0.039) 6.626 10.474 ( -4.503 -4.503 0.004) 6.369 11.232 ( -24.304 -24.304 1.128) 34.389 11.282 ( -27.015 -27.015 -0.142) 38.206 15.841 ( 12.654 12.654 -3.873) 18.309 16.007 ( 7.389 7.389 -1.060) 10.503 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 9.828 10.076 0.917) 14.106 3.086 ( 1.378 3.336 1.541) 3.924 3.142 ( 4.447 0.834 -0.272) 4.533 3.263 ( 6.145 8.342 -2.926) 10.766 3.906 ( -1.728 -1.622 1.879) 3.024 4.116 ( -6.718 -0.290 0.166) 6.727 4.986 ( 6.403 12.646 -0.273) 14.177 5.306 ( -7.284 12.011 -0.666) 14.063 5.631 ( 8.051 -3.467 0.419) 8.776 5.826 ( 4.620 2.257 -0.261) 5.149 5.869 ( 4.214 -0.396 -0.390) 4.251 6.109 ( -1.042 1.209 1.113) 1.946 9.967 ( 8.637 -13.187 -0.011) 15.764 10.433 ( 1.026 -10.890 -0.073) 10.938 10.727 ( -24.917 -22.726 0.331) 33.726 10.807 ( -17.873 -22.911 0.142) 29.058 16.035 ( 6.532 12.194 -3.096) 14.175 16.109 ( 2.672 9.772 -1.665) 10.267 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( -1.403 2.982 4.000) 5.182 3.089 ( 1.403 2.982 4.000) 5.182 3.270 ( -5.205 6.995 -4.095) 9.633 3.270 ( 5.205 6.995 -4.095) 9.633 3.960 ( -6.678 -0.227 0.911) 6.744 3.960 ( 6.678 -0.227 0.911) 6.744 5.142 ( -8.243 13.389 -0.643) 15.736 5.142 ( 8.243 13.389 -0.643) 15.736 5.766 ( -5.038 -2.491 -0.140) 5.622 5.766 ( 5.038 -2.491 -0.140) 5.622 6.038 ( -6.214 1.468 0.803) 6.435 6.038 ( 6.214 1.468 0.803) 6.435 10.262 ( -19.283 -19.257 0.101) 27.252 10.262 ( 19.283 -19.257 0.101) 27.252 10.532 ( -8.906 -17.321 -0.013) 19.476 10.532 ( 8.906 -17.321 -0.013) 19.476 16.119 ( -1.740 11.346 -2.360) 11.719 16.119 ( 1.740 11.346 -2.360) 11.719 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 2.101 2.101 5.753) 6.475 3.121 ( 0.442 0.442 5.668) 5.703 3.281 ( 9.875 9.875 -5.875) 15.150 3.428 ( 6.077 6.077 -3.746) 9.376 3.864 ( -1.270 -1.270 0.583) 1.888 4.045 ( -5.953 -5.953 -0.142) 8.419 5.210 ( 9.544 9.544 0.040) 13.497 5.502 ( 1.587 1.587 -0.768) 2.372 5.563 ( 2.154 2.154 0.530) 3.092 5.795 ( -3.418 -3.418 -0.634) 4.876 5.965 ( 6.559 6.559 0.250) 9.280 6.123 ( -0.375 -0.375 0.902) 1.046 9.838 ( 0.717 0.717 -0.042) 1.014 10.252 ( -6.040 -6.040 -0.067) 8.543 10.318 ( -18.026 -18.026 -0.283) 25.494 10.390 ( -15.489 -15.489 0.485) 21.909 16.221 ( 6.037 6.037 -2.822) 8.992 16.254 ( 4.320 4.320 -2.074) 6.452 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -0.478 0.801 6.057) 6.128 3.121 ( 0.478 0.801 6.057) 6.128 3.445 ( -4.719 8.507 -4.731) 10.818 3.445 ( 4.719 8.507 -4.731) 10.818 3.910 ( -5.799 -3.959 -0.074) 7.022 3.910 ( 5.799 -3.959 -0.074) 7.022 5.388 ( -7.712 10.274 -0.169) 12.848 5.388 ( 7.712 10.274 -0.169) 12.848 5.699 ( -6.074 -4.150 -0.125) 7.358 5.699 ( 6.074 -4.150 -0.125) 7.358 6.080 ( -3.988 2.067 0.549) 4.525 6.080 ( 3.988 2.067 0.549) 4.525 9.984 ( -12.728 -7.502 -0.111) 14.775 9.984 ( 12.728 -7.502 -0.111) 14.775 10.212 ( -2.694 -13.048 0.097) 13.324 10.212 ( 2.694 -13.048 0.097) 13.324 16.290 ( -0.758 5.394 -2.474) 5.982 16.290 ( 0.758 5.394 -2.474) 5.982 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( 0.000 0.000 6.400) 6.400 3.129 ( 0.000 0.000 6.400) 6.400 3.554 ( 0.000 0.000 -4.619) 4.619 3.554 ( 0.000 0.000 -4.619) 4.619 3.849 ( -0.000 -0.000 -0.421) 0.421 3.849 ( 0.000 0.000 -0.421) 0.421 5.537 ( 0.000 0.000 -0.592) 0.592 5.537 ( 0.000 0.000 -0.592) 0.592 5.614 ( -0.000 -0.000 0.531) 0.531 5.614 ( 0.000 0.000 0.531) 0.531 6.104 ( 0.000 0.000 0.425) 0.425 6.104 ( 0.000 0.000 0.425) 0.425 9.926 ( 0.000 0.000 -0.399) 0.399 9.926 ( 0.000 0.000 -0.399) 0.399 10.053 ( 0.000 0.000 0.342) 0.342 10.053 ( 0.000 0.000 0.342) 0.342 16.345 ( 0.000 0.000 -2.516) 2.516 16.345 ( 0.000 0.000 -2.516) 2.516 =================== 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 3/18144 10.0 2011.151 2011.151 1572.935 0.000 0.000 0.000 3/18144 20.0 538.855 538.855 216.528 0.000 0.000 0.000 3/18144 30.0 185.864 185.864 65.045 0.000 0.000 0.000 3/18144 40.0 93.659 93.659 31.364 0.000 0.000 0.000 3/18144 50.0 59.953 59.953 19.395 0.000 0.000 0.000 3/18144 60.0 44.079 44.079 13.838 0.000 0.000 0.000 3/18144 70.0 35.124 35.124 10.764 0.000 0.000 0.000 3/18144 80.0 29.405 29.405 8.844 0.000 0.000 0.000 3/18144 90.0 25.432 25.432 7.536 0.000 0.000 0.000 3/18144 100.0 22.504 22.504 6.587 0.000 0.000 0.000 3/18144 110.0 20.253 20.253 5.865 0.000 0.000 0.000 3/18144 120.0 18.461 18.461 5.297 0.000 0.000 0.000 3/18144 130.0 16.998 16.998 4.836 0.000 0.000 0.000 3/18144 140.0 15.776 15.776 4.455 0.000 0.000 0.000 3/18144 150.0 14.737 14.737 4.134 0.000 0.000 0.000 3/18144 160.0 13.840 13.840 3.858 0.000 0.000 0.000 3/18144 170.0 13.056 13.056 3.620 0.000 0.000 0.000 3/18144 180.0 12.363 12.363 3.410 0.000 0.000 0.000 3/18144 190.0 11.745 11.745 3.225 0.000 0.000 0.000 3/18144 200.0 11.189 11.189 3.060 0.000 0.000 0.000 3/18144 210.0 10.686 10.686 2.912 0.000 0.000 0.000 3/18144 220.0 10.228 10.228 2.778 0.000 0.000 0.000 3/18144 230.0 9.809 9.809 2.656 0.000 0.000 0.000 3/18144 240.0 9.425 9.425 2.545 0.000 0.000 0.000 3/18144 250.0 9.069 9.069 2.443 0.000 0.000 0.000 3/18144 260.0 8.741 8.741 2.350 0.000 0.000 0.000 3/18144 270.0 8.435 8.435 2.263 0.000 0.000 0.000 3/18144 280.0 8.150 8.150 2.182 0.000 0.000 0.000 3/18144 290.0 7.884 7.884 2.108 0.000 0.000 0.000 3/18144 300.0 7.635 7.635 2.038 0.000 0.000 0.000 3/18144 310.0 7.402 7.402 1.973 0.000 0.000 0.000 3/18144 320.0 7.182 7.182 1.911 0.000 0.000 0.000 3/18144 330.0 6.974 6.974 1.854 0.000 0.000 0.000 3/18144 340.0 6.779 6.779 1.800 0.000 0.000 0.000 3/18144 350.0 6.594 6.594 1.749 0.000 0.000 0.000 3/18144 360.0 6.419 6.419 1.701 0.000 0.000 0.000 3/18144 370.0 6.253 6.253 1.656 0.000 0.000 0.000 3/18144 380.0 6.095 6.095 1.613 0.000 0.000 0.000 3/18144 390.0 5.945 5.945 1.572 0.000 0.000 0.000 3/18144 400.0 5.802 5.802 1.533 0.000 0.000 0.000 3/18144 410.0 5.666 5.666 1.496 0.000 0.000 0.000 3/18144 420.0 5.536 5.536 1.461 0.000 0.000 0.000 3/18144 430.0 5.411 5.411 1.427 0.000 0.000 0.000 3/18144 440.0 5.293 5.293 1.395 0.000 0.000 0.000 3/18144 450.0 5.179 5.179 1.364 0.000 0.000 0.000 3/18144 460.0 5.070 5.070 1.335 0.000 0.000 0.000 3/18144 470.0 4.965 4.965 1.307 0.000 0.000 0.000 3/18144 480.0 4.865 4.865 1.280 0.000 0.000 0.000 3/18144 490.0 4.769 4.769 1.254 0.000 0.000 0.000 3/18144 500.0 4.676 4.676 1.229 0.000 0.000 0.000 3/18144 510.0 4.587 4.587 1.205 0.000 0.000 0.000 3/18144 520.0 4.501 4.501 1.182 0.000 0.000 0.000 3/18144 530.0 4.418 4.418 1.160 0.000 0.000 0.000 3/18144 540.0 4.339 4.339 1.139 0.000 0.000 0.000 3/18144 550.0 4.262 4.262 1.118 0.000 0.000 0.000 3/18144 560.0 4.187 4.187 1.099 0.000 0.000 0.000 3/18144 570.0 4.116 4.116 1.080 0.000 0.000 0.000 3/18144 580.0 4.046 4.046 1.061 0.000 0.000 0.000 3/18144 590.0 3.979 3.979 1.043 0.000 0.000 0.000 3/18144 600.0 3.914 3.914 1.026 0.000 0.000 0.000 3/18144 610.0 3.852 3.852 1.009 0.000 0.000 0.000 3/18144 620.0 3.791 3.791 0.993 0.000 0.000 0.000 3/18144 630.0 3.732 3.732 0.978 0.000 0.000 0.000 3/18144 640.0 3.675 3.675 0.962 0.000 0.000 0.000 3/18144 650.0 3.619 3.619 0.948 0.000 0.000 0.000 3/18144 660.0 3.565 3.565 0.934 0.000 0.000 0.000 3/18144 670.0 3.513 3.513 0.920 0.000 0.000 0.000 3/18144 680.0 3.462 3.462 0.906 0.000 0.000 0.000 3/18144 690.0 3.413 3.413 0.893 0.000 0.000 0.000 3/18144 700.0 3.365 3.365 0.881 0.000 0.000 0.000 3/18144 710.0 3.319 3.319 0.868 0.000 0.000 0.000 3/18144 720.0 3.273 3.273 0.856 0.000 0.000 0.000 3/18144 730.0 3.229 3.229 0.845 0.000 0.000 0.000 3/18144 740.0 3.186 3.186 0.833 0.000 0.000 0.000 3/18144 750.0 3.144 3.144 0.822 0.000 0.000 0.000 3/18144 760.0 3.104 3.104 0.812 0.000 0.000 0.000 3/18144 770.0 3.064 3.064 0.801 0.000 0.000 0.000 3/18144 780.0 3.025 3.025 0.791 0.000 0.000 0.000 3/18144 790.0 2.988 2.988 0.781 0.000 0.000 0.000 3/18144 800.0 2.951 2.951 0.771 0.000 0.000 0.000 3/18144 810.0 2.915 2.915 0.762 0.000 0.000 0.000 3/18144 820.0 2.880 2.880 0.753 0.000 0.000 0.000 3/18144 830.0 2.845 2.845 0.744 0.000 0.000 0.000 3/18144 840.0 2.812 2.812 0.735 0.000 0.000 0.000 3/18144 850.0 2.779 2.779 0.726 0.000 0.000 0.000 3/18144 860.0 2.747 2.747 0.718 0.000 0.000 0.000 3/18144 870.0 2.716 2.716 0.710 0.000 0.000 0.000 3/18144 880.0 2.686 2.686 0.702 0.000 0.000 0.000 3/18144 890.0 2.656 2.656 0.694 0.000 0.000 0.000 3/18144 900.0 2.627 2.627 0.686 0.000 0.000 0.000 3/18144 910.0 2.598 2.598 0.679 0.000 0.000 0.000 3/18144 920.0 2.570 2.570 0.671 0.000 0.000 0.000 3/18144 930.0 2.543 2.543 0.664 0.000 0.000 0.000 3/18144 940.0 2.516 2.516 0.657 0.000 0.000 0.000 3/18144 950.0 2.490 2.490 0.650 0.000 0.000 0.000 3/18144 960.0 2.464 2.464 0.643 0.000 0.000 0.000 3/18144 970.0 2.439 2.439 0.637 0.000 0.000 0.000 3/18144 980.0 2.415 2.415 0.630 0.000 0.000 0.000 3/18144 990.0 2.390 2.390 0.624 0.000 0.000 0.000 3/18144 1000.0 2.367 2.367 0.618 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:42:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|