----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:29:04]------------------------- 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 4.006553720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006553720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.832941800000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.64434392949367 22.990 2 Na 0.50000000000000 0.00000000000000 0.35565607050633 22.990 *3 P 0.50000000000000 0.00000000000000 0.78787272275121 30.974 4 P 0.00000000000000 0.50000000000000 0.21212727724879 30.974 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.006553720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006553720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.832941800000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.64434392949367 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.35565607050633 22.990 > 2 *3 P 0.50000000000000 0.00000000000000 0.78787272275121 30.974 > 3 4 P 0.00000000000000 0.50000000000000 0.21212727724879 30.974 > 4 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 6 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.019661160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.019661160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.665883600000001 Atomic positions (fractional): *1 Na 0.00000000000000 0.16666666666667 0.32217196474684 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.32217196474684 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.32217196474684 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.32217196474684 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.32217196474684 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.32217196474684 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.32217196474684 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.32217196474684 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.32217196474684 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.82217196474684 22.990 > 1 11 Na 0.33333333333333 0.16666666666667 0.82217196474684 22.990 > 1 12 Na 0.66666666666667 0.16666666666667 0.82217196474684 22.990 > 1 13 Na 0.00000000000000 0.50000000000000 0.82217196474684 22.990 > 1 14 Na 0.33333333333333 0.50000000000000 0.82217196474684 22.990 > 1 15 Na 0.66666666666667 0.50000000000000 0.82217196474684 22.990 > 1 16 Na 0.00000000000000 0.83333333333333 0.82217196474684 22.990 > 1 17 Na 0.33333333333333 0.83333333333333 0.82217196474684 22.990 > 1 18 Na 0.66666666666667 0.83333333333333 0.82217196474684 22.990 > 1 19 Na 0.16666666666667 0.00000000000000 0.17782803525316 22.990 > 2 20 Na 0.50000000000000 0.00000000000000 0.17782803525316 22.990 > 2 21 Na 0.83333333333333 0.00000000000000 0.17782803525316 22.990 > 2 22 Na 0.16666666666667 0.33333333333333 0.17782803525316 22.990 > 2 23 Na 0.50000000000000 0.33333333333333 0.17782803525316 22.990 > 2 24 Na 0.83333333333333 0.33333333333333 0.17782803525316 22.990 > 2 25 Na 0.16666666666667 0.66666666666667 0.17782803525316 22.990 > 2 26 Na 0.50000000000000 0.66666666666667 0.17782803525316 22.990 > 2 27 Na 0.83333333333333 0.66666666666667 0.17782803525316 22.990 > 2 28 Na 0.16666666666667 0.00000000000000 0.67782803525316 22.990 > 2 29 Na 0.50000000000000 0.00000000000000 0.67782803525316 22.990 > 2 30 Na 0.83333333333333 0.00000000000000 0.67782803525316 22.990 > 2 31 Na 0.16666666666667 0.33333333333333 0.67782803525316 22.990 > 2 32 Na 0.50000000000000 0.33333333333333 0.67782803525316 22.990 > 2 33 Na 0.83333333333333 0.33333333333333 0.67782803525316 22.990 > 2 34 Na 0.16666666666667 0.66666666666667 0.67782803525316 22.990 > 2 35 Na 0.50000000000000 0.66666666666667 0.67782803525316 22.990 > 2 36 Na 0.83333333333333 0.66666666666667 0.67782803525316 22.990 > 2 *37 P 0.16666666666667 0.00000000000000 0.39393636137561 30.974 > 3 38 P 0.50000000000000 0.00000000000000 0.39393636137561 30.974 > 3 39 P 0.83333333333333 0.00000000000000 0.39393636137561 30.974 > 3 40 P 0.16666666666667 0.33333333333333 0.39393636137561 30.974 > 3 41 P 0.50000000000000 0.33333333333333 0.39393636137561 30.974 > 3 42 P 0.83333333333333 0.33333333333333 0.39393636137561 30.974 > 3 43 P 0.16666666666667 0.66666666666667 0.39393636137561 30.974 > 3 44 P 0.50000000000000 0.66666666666667 0.39393636137561 30.974 > 3 45 P 0.83333333333333 0.66666666666667 0.39393636137561 30.974 > 3 46 P 0.16666666666667 0.00000000000000 0.89393636137561 30.974 > 3 47 P 0.50000000000000 0.00000000000000 0.89393636137561 30.974 > 3 48 P 0.83333333333333 0.00000000000000 0.89393636137561 30.974 > 3 49 P 0.16666666666667 0.33333333333333 0.89393636137561 30.974 > 3 50 P 0.50000000000000 0.33333333333333 0.89393636137561 30.974 > 3 51 P 0.83333333333333 0.33333333333333 0.89393636137561 30.974 > 3 52 P 0.16666666666667 0.66666666666667 0.89393636137561 30.974 > 3 53 P 0.50000000000000 0.66666666666667 0.89393636137561 30.974 > 3 54 P 0.83333333333333 0.66666666666667 0.89393636137561 30.974 > 3 55 P 0.00000000000000 0.16666666666667 0.10606363862439 30.974 > 4 56 P 0.33333333333333 0.16666666666667 0.10606363862439 30.974 > 4 57 P 0.66666666666667 0.16666666666667 0.10606363862439 30.974 > 4 58 P 0.00000000000000 0.50000000000000 0.10606363862439 30.974 > 4 59 P 0.33333333333333 0.50000000000000 0.10606363862439 30.974 > 4 60 P 0.66666666666667 0.50000000000000 0.10606363862439 30.974 > 4 61 P 0.00000000000000 0.83333333333333 0.10606363862439 30.974 > 4 62 P 0.33333333333333 0.83333333333333 0.10606363862439 30.974 > 4 63 P 0.66666666666667 0.83333333333333 0.10606363862439 30.974 > 4 64 P 0.00000000000000 0.16666666666667 0.60606363862439 30.974 > 4 65 P 0.33333333333333 0.16666666666667 0.60606363862439 30.974 > 4 66 P 0.66666666666667 0.16666666666667 0.60606363862439 30.974 > 4 67 P 0.00000000000000 0.50000000000000 0.60606363862439 30.974 > 4 68 P 0.33333333333333 0.50000000000000 0.60606363862439 30.974 > 4 69 P 0.66666666666667 0.50000000000000 0.60606363862439 30.974 > 4 70 P 0.00000000000000 0.83333333333333 0.60606363862439 30.974 > 4 71 P 0.33333333333333 0.83333333333333 0.60606363862439 30.974 > 4 72 P 0.66666666666667 0.83333333333333 0.60606363862439 30.974 > 4 *73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 5 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 5 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 5 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 5 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 5 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 5 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 5 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 5 82 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 5 83 Zn 0.33333333333333 0.00000000000000 0.50000000000000 65.380 > 5 84 Zn 0.66666666666667 0.00000000000000 0.50000000000000 65.380 > 5 85 Zn 0.00000000000000 0.33333333333333 0.50000000000000 65.380 > 5 86 Zn 0.33333333333333 0.33333333333333 0.50000000000000 65.380 > 5 87 Zn 0.66666666666667 0.33333333333333 0.50000000000000 65.380 > 5 88 Zn 0.00000000000000 0.66666666666667 0.50000000000000 65.380 > 5 89 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 > 5 90 Zn 0.66666666666667 0.66666666666667 0.50000000000000 65.380 > 5 91 Zn 0.16666666666667 0.16666666666667 0.00000000000000 65.380 > 6 92 Zn 0.50000000000000 0.16666666666667 0.00000000000000 65.380 > 6 93 Zn 0.83333333333333 0.16666666666667 0.00000000000000 65.380 > 6 94 Zn 0.16666666666667 0.50000000000000 0.00000000000000 65.380 > 6 95 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 6 96 Zn 0.83333333333333 0.50000000000000 0.00000000000000 65.380 > 6 97 Zn 0.16666666666667 0.83333333333333 0.00000000000000 65.380 > 6 98 Zn 0.50000000000000 0.83333333333333 0.00000000000000 65.380 > 6 99 Zn 0.83333333333333 0.83333333333333 0.00000000000000 65.380 > 6 100 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 6 101 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 6 102 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 6 103 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 6 104 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 6 105 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 6 106 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 6 107 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 6 108 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.7007817 0.0000000 0.0000000 0.0000000 14.7007817 0.0000000 0.0000000 0.0000000 7.7401495 -------------------------- Born effective charges -------------------------- 1 Na 1.3332902 0.0000000 0.0000000 0.0000000 1.3332902 0.0000000 0.0000000 0.0000000 1.4322923 2 Na 1.3332902 0.0000000 0.0000000 0.0000000 1.3332902 0.0000000 0.0000000 0.0000000 1.4322923 3 P -3.7749520 0.0000000 0.0000000 0.0000000 -3.7749520 0.0000000 0.0000000 0.0000000 -2.0397000 4 P -3.7749520 0.0000000 0.0000000 0.0000000 -3.7749520 0.0000000 0.0000000 0.0000000 -2.0397000 5 Zn 2.4416617 0.0000000 0.0000000 0.0000000 2.4416617 0.0000000 0.0000000 0.0000000 0.6074077 6 Zn 2.4416617 0.0000000 0.0000000 0.0000000 2.4416617 0.0000000 0.0000000 0.0000000 0.6074077 ---------------------------------------------------------------------------- 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: 0.158 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.163 --------------------------------- 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 2026-01-07 20:29:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:29:08]------------------------- 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 4.006553720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006553720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.832941800000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.50000000000000 0.64434392949367 22.990 2 Na 0.50000000000000 0.00000000000000 0.35565607050633 22.990 3 P 0.50000000000000 0.00000000000000 0.78787272275121 30.974 4 P 0.00000000000000 0.50000000000000 0.21212727724879 30.974 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.019661160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.019661160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.665883600000001 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.32217196474684 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.32217196474684 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.32217196474684 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.32217196474684 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.32217196474684 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.32217196474684 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.32217196474684 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.32217196474684 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.32217196474684 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.82217196474684 22.990 > 1 11 Na 0.33333333333333 0.16666666666667 0.82217196474684 22.990 > 1 12 Na 0.66666666666667 0.16666666666667 0.82217196474684 22.990 > 1 13 Na 0.00000000000000 0.50000000000000 0.82217196474684 22.990 > 1 14 Na 0.33333333333333 0.50000000000000 0.82217196474684 22.990 > 1 15 Na 0.66666666666667 0.50000000000000 0.82217196474684 22.990 > 1 16 Na 0.00000000000000 0.83333333333333 0.82217196474684 22.990 > 1 17 Na 0.33333333333333 0.83333333333333 0.82217196474684 22.990 > 1 18 Na 0.66666666666667 0.83333333333333 0.82217196474684 22.990 > 1 19 Na 0.16666666666667 0.00000000000000 0.17782803525316 22.990 > 19 20 Na 0.50000000000000 0.00000000000000 0.17782803525316 22.990 > 19 21 Na 0.83333333333333 0.00000000000000 0.17782803525316 22.990 > 19 22 Na 0.16666666666667 0.33333333333333 0.17782803525316 22.990 > 19 23 Na 0.50000000000000 0.33333333333333 0.17782803525316 22.990 > 19 24 Na 0.83333333333333 0.33333333333333 0.17782803525316 22.990 > 19 25 Na 0.16666666666667 0.66666666666667 0.17782803525316 22.990 > 19 26 Na 0.50000000000000 0.66666666666667 0.17782803525316 22.990 > 19 27 Na 0.83333333333333 0.66666666666667 0.17782803525316 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.67782803525316 22.990 > 19 29 Na 0.50000000000000 0.00000000000000 0.67782803525316 22.990 > 19 30 Na 0.83333333333333 0.00000000000000 0.67782803525316 22.990 > 19 31 Na 0.16666666666667 0.33333333333333 0.67782803525316 22.990 > 19 32 Na 0.50000000000000 0.33333333333333 0.67782803525316 22.990 > 19 33 Na 0.83333333333333 0.33333333333333 0.67782803525316 22.990 > 19 34 Na 0.16666666666667 0.66666666666667 0.67782803525316 22.990 > 19 35 Na 0.50000000000000 0.66666666666667 0.67782803525316 22.990 > 19 36 Na 0.83333333333333 0.66666666666667 0.67782803525316 22.990 > 19 37 P 0.16666666666667 0.00000000000000 0.39393636137561 30.974 > 37 38 P 0.50000000000000 0.00000000000000 0.39393636137561 30.974 > 37 39 P 0.83333333333333 0.00000000000000 0.39393636137561 30.974 > 37 40 P 0.16666666666667 0.33333333333333 0.39393636137561 30.974 > 37 41 P 0.50000000000000 0.33333333333333 0.39393636137561 30.974 > 37 42 P 0.83333333333333 0.33333333333333 0.39393636137561 30.974 > 37 43 P 0.16666666666667 0.66666666666667 0.39393636137561 30.974 > 37 44 P 0.50000000000000 0.66666666666667 0.39393636137561 30.974 > 37 45 P 0.83333333333333 0.66666666666667 0.39393636137561 30.974 > 37 46 P 0.16666666666667 0.00000000000000 0.89393636137561 30.974 > 37 47 P 0.50000000000000 0.00000000000000 0.89393636137561 30.974 > 37 48 P 0.83333333333333 0.00000000000000 0.89393636137561 30.974 > 37 49 P 0.16666666666667 0.33333333333333 0.89393636137561 30.974 > 37 50 P 0.50000000000000 0.33333333333333 0.89393636137561 30.974 > 37 51 P 0.83333333333333 0.33333333333333 0.89393636137561 30.974 > 37 52 P 0.16666666666667 0.66666666666667 0.89393636137561 30.974 > 37 53 P 0.50000000000000 0.66666666666667 0.89393636137561 30.974 > 37 54 P 0.83333333333333 0.66666666666667 0.89393636137561 30.974 > 37 55 P 0.00000000000000 0.16666666666667 0.10606363862439 30.974 > 55 56 P 0.33333333333333 0.16666666666667 0.10606363862439 30.974 > 55 57 P 0.66666666666667 0.16666666666667 0.10606363862439 30.974 > 55 58 P 0.00000000000000 0.50000000000000 0.10606363862439 30.974 > 55 59 P 0.33333333333333 0.50000000000000 0.10606363862439 30.974 > 55 60 P 0.66666666666667 0.50000000000000 0.10606363862439 30.974 > 55 61 P 0.00000000000000 0.83333333333333 0.10606363862439 30.974 > 55 62 P 0.33333333333333 0.83333333333333 0.10606363862439 30.974 > 55 63 P 0.66666666666667 0.83333333333333 0.10606363862439 30.974 > 55 64 P 0.00000000000000 0.16666666666667 0.60606363862439 30.974 > 55 65 P 0.33333333333333 0.16666666666667 0.60606363862439 30.974 > 55 66 P 0.66666666666667 0.16666666666667 0.60606363862439 30.974 > 55 67 P 0.00000000000000 0.50000000000000 0.60606363862439 30.974 > 55 68 P 0.33333333333333 0.50000000000000 0.60606363862439 30.974 > 55 69 P 0.66666666666667 0.50000000000000 0.60606363862439 30.974 > 55 70 P 0.00000000000000 0.83333333333333 0.60606363862439 30.974 > 55 71 P 0.33333333333333 0.83333333333333 0.60606363862439 30.974 > 55 72 P 0.66666666666667 0.83333333333333 0.60606363862439 30.974 > 55 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 73 82 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 73 83 Zn 0.33333333333333 0.00000000000000 0.50000000000000 65.380 > 73 84 Zn 0.66666666666667 0.00000000000000 0.50000000000000 65.380 > 73 85 Zn 0.00000000000000 0.33333333333333 0.50000000000000 65.380 > 73 86 Zn 0.33333333333333 0.33333333333333 0.50000000000000 65.380 > 73 87 Zn 0.66666666666667 0.33333333333333 0.50000000000000 65.380 > 73 88 Zn 0.00000000000000 0.66666666666667 0.50000000000000 65.380 > 73 89 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 > 73 90 Zn 0.66666666666667 0.66666666666667 0.50000000000000 65.380 > 73 91 Zn 0.16666666666667 0.16666666666667 0.00000000000000 65.380 > 91 92 Zn 0.50000000000000 0.16666666666667 0.00000000000000 65.380 > 91 93 Zn 0.83333333333333 0.16666666666667 0.00000000000000 65.380 > 91 94 Zn 0.16666666666667 0.50000000000000 0.00000000000000 65.380 > 91 95 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 91 96 Zn 0.83333333333333 0.50000000000000 0.00000000000000 65.380 > 91 97 Zn 0.16666666666667 0.83333333333333 0.00000000000000 65.380 > 91 98 Zn 0.50000000000000 0.83333333333333 0.00000000000000 65.380 > 91 99 Zn 0.83333333333333 0.83333333333333 0.00000000000000 65.380 > 91 100 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 91 101 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 91 102 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 91 103 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 91 104 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 91 105 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 91 106 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 91 107 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 91 108 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.7007817 0.0000000 0.0000000 0.0000000 14.7007817 0.0000000 0.0000000 0.0000000 7.7401495 -------------------------- Born effective charges -------------------------- 1 Na 1.3332902 0.0000000 0.0000000 0.0000000 1.3332902 0.0000000 0.0000000 0.0000000 1.4322923 2 Na 1.3332902 0.0000000 0.0000000 0.0000000 1.3332902 0.0000000 0.0000000 0.0000000 1.4322923 3 P -3.7749520 0.0000000 0.0000000 0.0000000 -3.7749520 0.0000000 0.0000000 0.0000000 -2.0397000 4 P -3.7749520 0.0000000 0.0000000 0.0000000 -3.7749520 0.0000000 0.0000000 0.0000000 -2.0397000 5 Zn 2.4416617 0.0000000 0.0000000 0.0000000 2.4416617 0.0000000 0.0000000 0.0000000 0.6074077 6 Zn 2.4416617 0.0000000 0.0000000 0.0000000 2.4416617 0.0000000 0.0000000 0.0000000 0.6074077 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:29:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:29:13]------------------------- 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 4.006553720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006553720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.832941800000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.50000000000000 0.64434392949367 22.990 2 Na 0.50000000000000 0.00000000000000 0.35565607050633 22.990 3 P 0.50000000000000 0.00000000000000 0.78787272275121 30.974 4 P 0.00000000000000 0.50000000000000 0.21212727724879 30.974 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.019661160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.019661160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.665883600000001 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.32217196474684 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.32217196474684 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.32217196474684 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.32217196474684 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.32217196474684 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.32217196474684 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.32217196474684 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.32217196474684 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.32217196474684 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.82217196474684 22.990 > 1 11 Na 0.33333333333333 0.16666666666667 0.82217196474684 22.990 > 1 12 Na 0.66666666666667 0.16666666666667 0.82217196474684 22.990 > 1 13 Na 0.00000000000000 0.50000000000000 0.82217196474684 22.990 > 1 14 Na 0.33333333333333 0.50000000000000 0.82217196474684 22.990 > 1 15 Na 0.66666666666667 0.50000000000000 0.82217196474684 22.990 > 1 16 Na 0.00000000000000 0.83333333333333 0.82217196474684 22.990 > 1 17 Na 0.33333333333333 0.83333333333333 0.82217196474684 22.990 > 1 18 Na 0.66666666666667 0.83333333333333 0.82217196474684 22.990 > 1 19 Na 0.16666666666667 0.00000000000000 0.17782803525316 22.990 > 19 20 Na 0.50000000000000 0.00000000000000 0.17782803525316 22.990 > 19 21 Na 0.83333333333333 0.00000000000000 0.17782803525316 22.990 > 19 22 Na 0.16666666666667 0.33333333333333 0.17782803525316 22.990 > 19 23 Na 0.50000000000000 0.33333333333333 0.17782803525316 22.990 > 19 24 Na 0.83333333333333 0.33333333333333 0.17782803525316 22.990 > 19 25 Na 0.16666666666667 0.66666666666667 0.17782803525316 22.990 > 19 26 Na 0.50000000000000 0.66666666666667 0.17782803525316 22.990 > 19 27 Na 0.83333333333333 0.66666666666667 0.17782803525316 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.67782803525316 22.990 > 19 29 Na 0.50000000000000 0.00000000000000 0.67782803525316 22.990 > 19 30 Na 0.83333333333333 0.00000000000000 0.67782803525316 22.990 > 19 31 Na 0.16666666666667 0.33333333333333 0.67782803525316 22.990 > 19 32 Na 0.50000000000000 0.33333333333333 0.67782803525316 22.990 > 19 33 Na 0.83333333333333 0.33333333333333 0.67782803525316 22.990 > 19 34 Na 0.16666666666667 0.66666666666667 0.67782803525316 22.990 > 19 35 Na 0.50000000000000 0.66666666666667 0.67782803525316 22.990 > 19 36 Na 0.83333333333333 0.66666666666667 0.67782803525316 22.990 > 19 37 P 0.16666666666667 0.00000000000000 0.39393636137561 30.974 > 37 38 P 0.50000000000000 0.00000000000000 0.39393636137561 30.974 > 37 39 P 0.83333333333333 0.00000000000000 0.39393636137561 30.974 > 37 40 P 0.16666666666667 0.33333333333333 0.39393636137561 30.974 > 37 41 P 0.50000000000000 0.33333333333333 0.39393636137561 30.974 > 37 42 P 0.83333333333333 0.33333333333333 0.39393636137561 30.974 > 37 43 P 0.16666666666667 0.66666666666667 0.39393636137561 30.974 > 37 44 P 0.50000000000000 0.66666666666667 0.39393636137561 30.974 > 37 45 P 0.83333333333333 0.66666666666667 0.39393636137561 30.974 > 37 46 P 0.16666666666667 0.00000000000000 0.89393636137561 30.974 > 37 47 P 0.50000000000000 0.00000000000000 0.89393636137561 30.974 > 37 48 P 0.83333333333333 0.00000000000000 0.89393636137561 30.974 > 37 49 P 0.16666666666667 0.33333333333333 0.89393636137561 30.974 > 37 50 P 0.50000000000000 0.33333333333333 0.89393636137561 30.974 > 37 51 P 0.83333333333333 0.33333333333333 0.89393636137561 30.974 > 37 52 P 0.16666666666667 0.66666666666667 0.89393636137561 30.974 > 37 53 P 0.50000000000000 0.66666666666667 0.89393636137561 30.974 > 37 54 P 0.83333333333333 0.66666666666667 0.89393636137561 30.974 > 37 55 P 0.00000000000000 0.16666666666667 0.10606363862439 30.974 > 55 56 P 0.33333333333333 0.16666666666667 0.10606363862439 30.974 > 55 57 P 0.66666666666667 0.16666666666667 0.10606363862439 30.974 > 55 58 P 0.00000000000000 0.50000000000000 0.10606363862439 30.974 > 55 59 P 0.33333333333333 0.50000000000000 0.10606363862439 30.974 > 55 60 P 0.66666666666667 0.50000000000000 0.10606363862439 30.974 > 55 61 P 0.00000000000000 0.83333333333333 0.10606363862439 30.974 > 55 62 P 0.33333333333333 0.83333333333333 0.10606363862439 30.974 > 55 63 P 0.66666666666667 0.83333333333333 0.10606363862439 30.974 > 55 64 P 0.00000000000000 0.16666666666667 0.60606363862439 30.974 > 55 65 P 0.33333333333333 0.16666666666667 0.60606363862439 30.974 > 55 66 P 0.66666666666667 0.16666666666667 0.60606363862439 30.974 > 55 67 P 0.00000000000000 0.50000000000000 0.60606363862439 30.974 > 55 68 P 0.33333333333333 0.50000000000000 0.60606363862439 30.974 > 55 69 P 0.66666666666667 0.50000000000000 0.60606363862439 30.974 > 55 70 P 0.00000000000000 0.83333333333333 0.60606363862439 30.974 > 55 71 P 0.33333333333333 0.83333333333333 0.60606363862439 30.974 > 55 72 P 0.66666666666667 0.83333333333333 0.60606363862439 30.974 > 55 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 73 82 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 73 83 Zn 0.33333333333333 0.00000000000000 0.50000000000000 65.380 > 73 84 Zn 0.66666666666667 0.00000000000000 0.50000000000000 65.380 > 73 85 Zn 0.00000000000000 0.33333333333333 0.50000000000000 65.380 > 73 86 Zn 0.33333333333333 0.33333333333333 0.50000000000000 65.380 > 73 87 Zn 0.66666666666667 0.33333333333333 0.50000000000000 65.380 > 73 88 Zn 0.00000000000000 0.66666666666667 0.50000000000000 65.380 > 73 89 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 > 73 90 Zn 0.66666666666667 0.66666666666667 0.50000000000000 65.380 > 73 91 Zn 0.16666666666667 0.16666666666667 0.00000000000000 65.380 > 91 92 Zn 0.50000000000000 0.16666666666667 0.00000000000000 65.380 > 91 93 Zn 0.83333333333333 0.16666666666667 0.00000000000000 65.380 > 91 94 Zn 0.16666666666667 0.50000000000000 0.00000000000000 65.380 > 91 95 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 91 96 Zn 0.83333333333333 0.50000000000000 0.00000000000000 65.380 > 91 97 Zn 0.16666666666667 0.83333333333333 0.00000000000000 65.380 > 91 98 Zn 0.50000000000000 0.83333333333333 0.00000000000000 65.380 > 91 99 Zn 0.83333333333333 0.83333333333333 0.00000000000000 65.380 > 91 100 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 91 101 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 91 102 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 91 103 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 91 104 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 91 105 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 91 106 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 91 107 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 91 108 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.7007817 0.0000000 0.0000000 0.0000000 14.7007817 0.0000000 0.0000000 0.0000000 7.7401495 -------------------------- Born effective charges -------------------------- 1 Na 1.3332902 0.0000000 0.0000000 0.0000000 1.3332902 0.0000000 0.0000000 0.0000000 1.4322923 2 Na 1.3332902 0.0000000 0.0000000 0.0000000 1.3332902 0.0000000 0.0000000 0.0000000 1.4322923 3 P -3.7749520 0.0000000 0.0000000 0.0000000 -3.7749520 0.0000000 0.0000000 0.0000000 -2.0397000 4 P -3.7749520 0.0000000 0.0000000 0.0000000 -3.7749520 0.0000000 0.0000000 0.0000000 -2.0397000 5 Zn 2.4416617 0.0000000 0.0000000 0.0000000 2.4416617 0.0000000 0.0000000 0.0000000 0.6074077 6 Zn 2.4416617 0.0000000 0.0000000 0.0000000 2.4416617 0.0000000 0.0000000 0.0000000 0.6074077 ---------------------------------------------------------------------------- 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: 295, Lambda: 0.32 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 0.00e+00 0.00e+00 5.98e-04 5.98e-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 3.178 ( -0.000 0.000 -0.000) 0.000 3.178 ( 0.000 -0.000 0.000) 0.000 3.794 ( 0.000 0.000 -0.000) 0.000 3.794 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 -0.000 0.000) 0.000 4.493 ( 0.000 0.000 -0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 -0.000 -0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 -0.000) 0.000 6.331 ( -0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 8.710 ( -0.000 0.000 0.000) 0.000 8.891 ( 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 25.227 0.000 0.000) 25.227 0.468 ( 22.579 0.000 0.000) 22.579 1.063 ( 50.104 0.000 0.000) 50.104 3.201 ( 2.128 0.000 0.000) 2.128 3.456 ( 23.411 0.000 0.000) 23.411 3.761 ( -3.436 0.000 0.000) 3.436 3.825 ( 2.897 0.000 0.000) 2.897 4.028 ( 1.818 0.000 0.000) 1.818 4.438 ( -4.885 0.000 0.000) 4.885 4.474 ( -1.860 0.000 0.000) 1.860 5.387 ( 3.947 0.000 0.000) 3.947 5.564 ( -0.973 0.000 0.000) 0.973 6.329 ( -0.172 0.000 0.000) 0.172 7.092 ( -2.357 0.000 0.000) 2.357 7.192 ( 7.004 0.000 0.000) 7.004 8.643 ( 0.969 0.000 0.000) 0.969 8.667 ( -3.790 0.000 0.000) 3.790 8.867 ( -2.185 0.000 0.000) 2.185 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 22.842 0.000 0.000) 22.842 0.999 ( 31.574 0.000 0.000) 31.574 2.058 ( 44.710 0.000 0.000) 44.710 3.254 ( 2.525 0.000 0.000) 2.525 3.675 ( -4.409 0.000 0.000) 4.409 3.909 ( 4.967 0.000 0.000) 4.967 3.987 ( 24.499 0.000 0.000) 24.499 4.072 ( 2.503 0.000 0.000) 2.503 4.313 ( -6.675 0.000 0.000) 6.675 4.420 ( -3.135 0.000 0.000) 3.135 5.484 ( 4.893 0.000 0.000) 4.893 5.532 ( -2.094 0.000 0.000) 2.094 6.326 ( -0.019 0.000 0.000) 0.019 7.021 ( -4.424 0.000 0.000) 4.424 7.389 ( 11.120 0.000 0.000) 11.120 8.582 ( -3.454 0.000 0.000) 3.454 8.666 ( 0.915 0.000 0.000) 0.915 8.808 ( -3.064 0.000 0.000) 3.064 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 22.872 0.000 0.000) 22.872 1.652 ( 30.310 0.000 0.000) 30.310 2.859 ( 29.504 0.000 0.000) 29.504 3.285 ( -0.148 0.000 0.000) 0.148 3.608 ( -0.477 0.000 0.000) 0.477 4.022 ( 5.670 0.000 0.000) 5.670 4.148 ( 5.603 0.000 0.000) 5.603 4.175 ( -6.223 0.000 0.000) 6.223 4.353 ( -3.072 0.000 0.000) 3.072 4.397 ( 14.121 0.000 0.000) 14.121 5.478 ( -2.994 0.000 0.000) 2.994 5.576 ( 3.708 0.000 0.000) 3.708 6.332 ( 0.700 0.000 0.000) 0.700 6.912 ( -5.932 0.000 0.000) 5.932 7.621 ( 10.605 0.000 0.000) 10.605 8.560 ( 1.803 0.000 0.000) 1.803 8.649 ( -3.226 0.000 0.000) 3.226 8.769 ( -0.081 0.000 0.000) 0.081 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 22.210 0.000 0.000) 22.210 2.230 ( 24.647 0.000 0.000) 24.647 3.159 ( 1.132 0.000 0.000) 1.132 3.226 ( -5.869 0.000 0.000) 5.869 3.718 ( 8.514 0.000 0.000) 8.514 4.060 ( -4.668 0.000 0.000) 4.668 4.134 ( 4.920 0.000 0.000) 4.920 4.303 ( -1.611 0.000 0.000) 1.611 4.347 ( 13.568 0.000 0.000) 13.568 4.585 ( 4.807 0.000 0.000) 4.807 5.419 ( -2.166 0.000 0.000) 2.166 5.629 ( 1.207 0.000 0.000) 1.207 6.359 ( 2.041 0.000 0.000) 2.041 6.780 ( -6.664 0.000 0.000) 6.664 7.825 ( 9.332 0.000 0.000) 9.332 8.546 ( -6.170 0.000 0.000) 6.170 8.644 ( 5.395 0.000 0.000) 5.395 8.785 ( 1.027 0.000 0.000) 1.027 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 20.434 0.000 0.000) 20.434 2.659 ( 16.462 0.000 0.000) 16.462 3.036 ( -12.251 0.000 0.000) 12.251 3.086 ( -6.078 0.000 0.000) 6.078 3.848 ( 4.203 0.000 0.000) 4.203 3.980 ( -3.190 0.000 0.000) 3.190 4.220 ( 3.158 0.000 0.000) 3.158 4.282 ( -0.593 0.000 0.000) 0.593 4.609 ( 8.598 0.000 0.000) 8.598 4.645 ( 1.945 0.000 0.000) 1.945 5.421 ( 2.993 0.000 0.000) 2.993 5.618 ( -2.482 0.000 0.000) 2.482 6.420 ( 3.780 0.000 0.000) 3.780 6.641 ( -6.487 0.000 0.000) 6.487 8.021 ( 9.584 0.000 0.000) 9.584 8.399 ( -7.934 0.000 0.000) 7.934 8.746 ( 3.841 0.000 0.000) 3.841 8.802 ( 0.424 0.000 0.000) 0.424 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -17.202 0.000 0.000) 17.202 2.727 ( 17.202 0.000 0.000) 17.202 2.925 ( -9.698 0.000 0.000) 9.698 2.925 ( 9.698 0.000 0.000) 9.698 3.918 ( -2.961 0.000 0.000) 2.961 3.918 ( 2.961 0.000 0.000) 2.961 4.265 ( -1.322 0.000 0.000) 1.322 4.265 ( 1.322 0.000 0.000) 1.322 4.678 ( -0.580 0.000 0.000) 0.580 4.678 ( 0.580 0.000 0.000) 0.580 5.527 ( -5.811 0.000 0.000) 5.811 5.527 ( 5.811 0.000 0.000) 5.811 6.516 ( -5.432 0.000 0.000) 5.432 6.516 ( 5.432 0.000 0.000) 5.432 8.219 ( -9.265 0.000 0.000) 9.265 8.219 ( 9.265 0.000 0.000) 9.265 8.797 ( -1.108 0.000 0.000) 1.108 8.797 ( 1.108 0.000 0.000) 1.108 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 16.630 16.630 0.000) 23.518 0.860 ( 19.980 19.980 0.000) 28.256 1.383 ( 32.165 32.165 0.000) 45.489 3.379 ( 8.381 8.381 0.000) 11.852 3.560 ( 15.503 15.503 0.000) 21.925 3.668 ( -5.258 -5.258 0.000) 7.436 3.881 ( 3.716 3.716 0.000) 5.255 3.994 ( -0.284 -0.284 0.000) 0.402 4.330 ( -6.663 -6.663 0.000) 9.424 4.527 ( 1.607 1.607 0.000) 2.273 5.410 ( 2.130 2.130 0.000) 3.013 5.556 ( -0.793 -0.793 0.000) 1.122 6.478 ( 6.236 6.236 0.000) 8.819 7.144 ( 1.097 1.097 0.000) 1.552 7.194 ( 3.813 3.813 0.000) 5.393 8.581 ( -2.207 -2.207 0.000) 3.121 8.625 ( -3.626 -3.626 0.000) 5.127 8.841 ( -2.345 -2.345 0.000) 3.316 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 28.342 5.559 0.000) 28.882 1.226 ( 17.442 21.328 0.000) 27.552 2.188 ( 40.189 13.328 0.000) 42.342 3.458 ( 1.726 15.997 0.000) 16.090 3.572 ( -4.073 -7.221 0.000) 8.291 3.974 ( 4.936 4.731 0.000) 6.837 4.024 ( 3.014 -2.642 0.000) 4.008 4.025 ( 23.006 4.239 0.000) 23.393 4.189 ( -6.436 -7.473 0.000) 9.862 4.528 ( -1.349 6.077 0.000) 6.225 5.467 ( 3.103 -1.433 0.000) 3.418 5.529 ( -1.919 -0.282 0.000) 1.940 6.530 ( -0.007 14.701 0.000) 14.701 7.091 ( -4.103 5.916 0.000) 7.200 7.379 ( 11.218 -0.339 0.000) 11.223 8.545 ( -3.139 -3.175 0.000) 4.465 8.581 ( 1.519 -6.502 0.000) 6.677 8.776 ( -3.742 -2.767 0.000) 4.654 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 19.374 16.032 0.000) 25.147 1.639 ( 28.710 0.383 0.000) 28.713 2.924 ( 27.159 6.627 0.000) 27.956 3.459 ( -2.039 13.898 0.000) 14.047 3.515 ( 0.144 -6.902 0.000) 6.904 4.058 ( 3.448 0.008 0.000) 3.448 4.069 ( -4.470 -6.730 0.000) 8.079 4.147 ( 8.875 2.806 0.000) 9.308 4.405 ( 10.103 2.795 0.000) 10.482 4.493 ( 0.460 8.320 0.000) 8.332 5.477 ( -2.930 0.150 0.000) 2.934 5.529 ( 2.635 -4.214 0.000) 4.970 6.518 ( -0.592 15.312 0.000) 15.323 6.991 ( -5.399 6.724 0.000) 8.623 7.612 ( 10.513 -0.320 0.000) 10.518 8.531 ( 2.223 -2.539 0.000) 3.375 8.604 ( -0.855 -4.533 0.000) 4.613 8.707 ( -1.666 -4.911 0.000) 5.186 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 20.082 11.654 0.000) 23.219 2.193 ( 23.933 -2.121 0.000) 24.027 3.168 ( -0.952 0.855 0.000) 1.279 3.357 ( -7.862 10.132 0.000) 12.825 3.665 ( 10.990 -3.321 0.000) 11.480 4.004 ( -2.050 -3.623 0.000) 4.163 4.137 ( 4.255 -0.845 0.000) 4.338 4.388 ( 13.710 4.142 0.000) 14.322 4.400 ( -2.892 7.474 0.000) 8.014 4.613 ( 4.459 2.926 0.000) 5.333 5.418 ( -2.220 0.305 0.000) 2.241 5.569 ( 1.002 -5.356 0.000) 5.449 6.518 ( 0.841 13.778 0.000) 13.803 6.872 ( -5.930 7.934 0.000) 9.905 7.812 ( 9.075 -0.700 0.000) 9.102 8.522 ( -5.971 -2.235 0.000) 6.375 8.623 ( 5.654 -1.941 0.000) 5.978 8.721 ( 1.810 -5.768 0.000) 6.045 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 19.112 8.717 0.000) 21.006 2.615 ( 16.292 -2.864 0.000) 16.542 3.074 ( -6.512 -0.940 0.000) 6.580 3.139 ( -12.754 7.903 0.000) 15.004 3.832 ( 5.352 -0.949 0.000) 5.435 3.967 ( -1.907 -1.087 0.000) 2.195 4.225 ( 3.883 0.132 0.000) 3.885 4.345 ( -2.385 5.444 0.000) 5.944 4.635 ( 7.814 2.445 0.000) 8.187 4.668 ( 1.770 2.375 0.000) 2.962 5.413 ( 2.272 -0.292 0.000) 2.290 5.563 ( -1.725 -4.693 0.000) 5.000 6.556 ( 2.856 12.097 0.000) 12.430 6.748 ( -5.817 9.345 0.000) 11.007 8.003 ( 9.391 -1.261 0.000) 9.475 8.377 ( -7.861 -1.960 0.000) 8.102 8.727 ( 3.670 -1.876 0.000) 4.122 8.756 ( 1.339 -4.146 0.000) 4.357 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( -10.973 4.365 0.000) 11.810 2.788 ( 10.973 4.365 0.000) 11.810 2.926 ( -4.305 1.101 0.000) 4.443 2.926 ( 4.305 1.101 0.000) 4.443 3.916 ( -3.074 -0.295 0.000) 3.088 3.916 ( 3.074 -0.295 0.000) 3.088 4.294 ( -2.737 2.480 0.000) 3.694 4.294 ( 2.737 2.480 0.000) 3.694 4.698 ( -0.485 1.974 0.000) 2.033 4.698 ( 0.485 1.974 0.000) 2.033 5.496 ( -4.472 -2.504 0.000) 5.125 5.496 ( 4.472 -2.504 0.000) 5.125 6.637 ( -4.765 10.659 0.000) 11.676 6.637 ( 4.765 10.659 0.000) 11.676 8.198 ( -9.160 -1.683 0.000) 9.313 8.198 ( 9.160 -1.683 0.000) 9.313 8.768 ( -0.467 -2.650 0.000) 2.691 8.768 ( 0.467 -2.650 0.000) 2.691 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 18.065 18.065 0.000) 25.548 1.636 ( 17.021 17.021 0.000) 24.071 2.619 ( 26.413 26.413 0.000) 37.354 3.443 ( -4.869 -4.869 0.000) 6.886 3.721 ( 6.287 6.287 0.000) 8.891 3.989 ( -0.024 -0.024 0.000) 0.034 4.023 ( -6.330 -6.330 0.000) 8.953 4.100 ( 6.848 6.848 0.000) 9.685 4.236 ( 14.112 14.112 0.000) 19.957 4.629 ( 3.368 3.368 0.000) 4.763 5.434 ( -1.427 -1.427 0.000) 2.018 5.518 ( -0.934 -0.934 0.000) 1.321 6.775 ( 7.483 7.483 0.000) 10.582 7.178 ( 0.099 0.099 0.000) 0.140 7.444 ( 8.140 8.140 0.000) 11.512 8.475 ( -2.545 -2.545 0.000) 3.599 8.476 ( -2.610 -2.610 0.000) 3.692 8.702 ( -4.246 -4.246 0.000) 6.005 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 22.877 8.436 0.000) 24.382 1.964 ( 15.417 16.125 0.000) 22.309 3.145 ( 17.843 14.032 0.000) 22.700 3.387 ( 2.769 -4.570 0.000) 5.344 3.718 ( -5.634 8.613 0.000) 10.292 3.939 ( -1.228 -5.816 0.000) 5.944 4.014 ( 2.388 -2.420 0.000) 3.400 4.272 ( 9.953 7.774 0.000) 12.629 4.517 ( 9.921 8.177 0.000) 12.856 4.667 ( 0.723 7.797 0.000) 7.830 5.417 ( -0.127 -6.105 0.000) 6.107 5.486 ( -2.121 0.430 0.000) 2.165 6.852 ( 1.022 14.818 0.000) 14.854 7.126 ( -3.698 4.394 0.000) 5.743 7.655 ( 10.177 5.760 0.000) 11.694 8.471 ( 2.555 -2.737 0.000) 3.745 8.477 ( 1.937 -6.283 0.000) 6.575 8.605 ( -4.760 -4.776 0.000) 6.743 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 21.093 2.552 0.000) 21.246 2.294 ( 16.362 12.848 0.000) 20.804 3.187 ( -4.928 0.671 0.000) 4.973 3.543 ( -10.389 6.513 0.000) 12.262 3.651 ( 13.027 2.950 0.000) 13.357 3.937 ( 0.242 -3.218 0.000) 3.227 4.089 ( 4.895 -3.356 0.000) 5.935 4.508 ( 11.860 6.914 0.000) 13.728 4.576 ( -2.734 9.199 0.000) 9.597 4.710 ( 2.669 6.011 0.000) 6.577 5.428 ( 0.960 -7.809 0.000) 7.868 5.438 ( -2.049 1.339 0.000) 2.448 6.856 ( -0.023 17.129 0.000) 17.129 7.048 ( -3.638 7.421 0.000) 8.265 7.840 ( 7.925 4.657 0.000) 9.192 8.465 ( -5.069 -2.835 0.000) 5.808 8.569 ( 5.865 -3.107 0.000) 6.638 8.570 ( 2.883 -8.074 0.000) 8.574 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 15.733 -0.185 0.000) 15.735 2.637 ( 16.164 9.498 0.000) 18.748 3.060 ( -6.901 -0.146 0.000) 6.903 3.298 ( -13.038 6.605 0.000) 14.615 3.831 ( 5.199 1.085 0.000) 5.311 3.934 ( -0.717 -2.336 0.000) 2.444 4.214 ( 6.734 -1.117 0.000) 6.826 4.483 ( -5.596 7.277 0.000) 9.180 4.706 ( 6.025 4.209 0.000) 7.349 4.744 ( 1.008 4.591 0.000) 4.700 5.419 ( 0.416 0.655 0.000) 0.775 5.446 ( 0.541 -6.163 0.000) 6.187 6.867 ( 1.194 16.472 0.000) 16.515 6.975 ( -3.459 11.052 0.000) 11.581 8.003 ( 8.020 2.273 0.000) 8.335 8.333 ( -7.170 -1.810 0.000) 7.395 8.643 ( 3.377 -6.287 0.000) 7.137 8.671 ( 3.208 -3.408 0.000) 4.680 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( -6.509 0.301 0.000) 6.516 2.831 ( 6.509 0.301 0.000) 6.516 3.019 ( -11.416 6.652 0.000) 13.213 3.019 ( 11.416 6.652 0.000) 13.213 3.903 ( -2.258 -0.960 0.000) 2.454 3.903 ( 2.258 -0.960 0.000) 2.454 4.355 ( -6.597 3.131 0.000) 7.303 4.355 ( 6.597 3.131 0.000) 7.303 4.759 ( -0.017 3.665 0.000) 3.665 4.759 ( 0.017 3.665 0.000) 3.665 5.441 ( -1.051 -2.610 0.000) 2.814 5.441 ( 1.051 -2.610 0.000) 2.814 6.908 ( -2.754 14.280 0.000) 14.544 6.908 ( 2.754 14.280 0.000) 14.544 8.173 ( -8.112 -0.099 0.000) 8.113 8.173 ( 8.112 -0.099 0.000) 8.113 8.693 ( -0.980 -4.415 0.000) 4.523 8.693 ( 0.980 -4.415 0.000) 4.523 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 14.676 14.676 0.000) 20.755 2.262 ( 13.010 13.010 0.000) 18.400 3.277 ( -3.295 -3.295 0.000) 4.660 3.505 ( 15.860 15.860 0.000) 22.429 3.800 ( -3.787 -3.787 0.000) 5.356 3.826 ( -1.136 -1.136 0.000) 1.606 3.981 ( -0.536 -0.536 0.000) 0.758 4.457 ( 9.831 9.831 0.000) 13.903 4.695 ( 7.154 7.154 0.000) 10.117 4.798 ( 4.314 4.314 0.000) 6.101 5.297 ( -4.710 -4.710 0.000) 6.661 5.484 ( -0.735 -0.735 0.000) 1.039 7.089 ( 7.648 7.648 0.000) 10.816 7.156 ( -0.398 -0.398 0.000) 0.562 7.844 ( 10.542 10.542 0.000) 14.909 8.394 ( -1.170 -1.170 0.000) 1.654 8.441 ( 0.484 0.484 0.000) 0.685 8.505 ( -4.773 -4.773 0.000) 6.750 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 15.995 7.756 0.000) 17.777 2.528 ( 12.985 9.845 0.000) 16.295 3.188 ( -5.013 -0.605 0.000) 5.049 3.636 ( -9.655 3.136 0.000) 10.151 3.785 ( 8.938 9.119 0.000) 12.769 3.845 ( 0.942 -5.927 0.000) 6.001 4.014 ( 4.994 -3.572 0.000) 6.140 4.661 ( 8.952 7.400 0.000) 11.614 4.757 ( -2.233 7.065 0.000) 7.410 4.837 ( 0.251 5.863 0.000) 5.868 5.255 ( 0.987 -8.557 0.000) 8.614 5.457 ( -1.672 0.106 0.000) 1.675 7.153 ( 0.501 3.273 0.000) 3.311 7.184 ( 2.174 13.694 0.000) 13.865 8.024 ( 6.216 12.018 0.000) 13.530 8.399 ( -3.222 -6.108 0.000) 6.906 8.434 ( 2.248 -1.596 0.000) 2.757 8.500 ( 4.668 -3.338 0.000) 5.739 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 13.394 3.399 0.000) 13.819 2.798 ( 12.059 5.986 0.000) 13.463 3.075 ( -5.130 1.596 0.000) 5.373 3.408 ( -12.052 4.197 0.000) 12.762 3.862 ( 0.650 -4.581 0.000) 4.627 3.867 ( 0.947 1.636 0.000) 1.891 4.197 ( 10.748 0.201 0.000) 10.750 4.627 ( -8.854 6.171 0.000) 10.792 4.797 ( 3.837 4.137 0.000) 5.642 4.836 ( -0.152 3.763 0.000) 3.766 5.312 ( 3.584 -6.798 0.000) 7.685 5.422 ( -1.644 -0.779 0.000) 1.820 7.173 ( 1.205 8.058 0.000) 8.147 7.203 ( 0.002 15.238 0.000) 15.238 8.124 ( 4.145 8.996 0.000) 9.905 8.308 ( -4.605 -1.152 0.000) 4.747 8.522 ( 4.653 -4.216 0.000) 6.279 8.589 ( 2.784 -4.345 0.000) 5.160 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( -8.094 1.217 0.000) 8.185 2.843 ( 8.094 1.217 0.000) 8.185 3.148 ( -12.061 5.454 0.000) 13.237 3.148 ( 12.061 5.454 0.000) 13.237 3.871 ( -0.219 -2.286 0.000) 2.297 3.871 ( 0.219 -2.286 0.000) 2.297 4.421 ( -10.559 3.361 0.000) 11.081 4.421 ( 10.559 3.361 0.000) 11.081 4.833 ( -0.351 3.074 0.000) 3.094 4.833 ( 0.351 3.074 0.000) 3.094 5.380 ( -2.651 -3.601 0.000) 4.472 5.380 ( 2.651 -3.601 0.000) 4.472 7.194 ( -0.728 12.789 0.000) 12.809 7.194 ( 0.728 12.789 0.000) 12.809 8.213 ( -4.490 3.715 0.000) 5.827 8.213 ( 4.490 3.715 0.000) 5.827 8.597 ( -1.955 -4.291 0.000) 4.715 8.597 ( 1.955 -4.291 0.000) 4.715 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 10.417 10.417 0.000) 14.731 2.722 ( 9.126 9.126 0.000) 12.906 3.160 ( -2.111 -2.111 0.000) 2.986 3.683 ( -4.875 -4.875 0.000) 6.895 3.700 ( -1.459 -1.459 0.000) 2.063 3.929 ( -2.117 -2.117 0.000) 2.994 4.015 ( 10.033 10.033 0.000) 14.189 4.796 ( 5.108 5.108 0.000) 7.224 4.824 ( -0.693 -0.693 0.000) 0.980 4.948 ( 2.594 2.594 0.000) 3.669 5.099 ( -4.004 -4.004 0.000) 5.662 5.436 ( -2.021 -2.021 0.000) 2.858 7.226 ( 4.354 4.354 0.000) 6.158 7.407 ( 7.387 7.387 0.000) 10.447 8.268 ( 9.236 9.236 0.000) 13.062 8.284 ( -4.044 -4.044 0.000) 5.719 8.443 ( -1.206 -1.206 0.000) 1.705 8.452 ( 2.489 2.489 0.000) 3.521 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 9.701 5.726 0.000) 11.264 2.897 ( 6.018 3.783 0.000) 7.108 3.121 ( 0.143 2.793 0.000) 2.796 3.480 ( -10.881 2.685 0.000) 11.208 3.748 ( 2.593 -6.089 0.000) 6.618 3.866 ( -3.126 -1.980 0.000) 3.700 4.252 ( 11.889 5.352 0.000) 13.038 4.722 ( -8.943 2.332 0.000) 9.242 4.864 ( 1.554 2.086 0.000) 2.602 4.903 ( -2.472 3.475 0.000) 4.264 5.160 ( 5.983 -7.763 0.000) 9.801 5.376 ( -3.728 -3.653 0.000) 5.219 7.334 ( 5.628 7.894 0.000) 9.695 7.486 ( 0.398 11.762 0.000) 11.769 8.242 ( -0.053 -5.034 0.000) 5.034 8.318 ( -2.057 6.983 0.000) 7.279 8.508 ( 4.736 -1.978 0.000) 5.132 8.516 ( 3.143 3.232 0.000) 4.508 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( -6.018 2.201 0.000) 6.408 2.881 ( 6.018 2.201 0.000) 6.408 3.251 ( -10.454 4.652 0.000) 11.443 3.251 ( 10.454 4.652 0.000) 11.443 3.804 ( -2.845 -4.164 0.000) 5.043 3.804 ( 2.845 -4.164 0.000) 5.043 4.499 ( -11.664 4.151 0.000) 12.381 4.499 ( 11.664 4.151 0.000) 12.381 4.878 ( -0.413 1.379 0.000) 1.439 4.878 ( 0.413 1.379 0.000) 1.439 5.281 ( -5.341 -5.892 0.000) 7.952 5.281 ( 5.341 -5.892 0.000) 7.952 7.441 ( -4.192 11.127 0.000) 11.890 7.441 ( 4.192 11.127 0.000) 11.890 8.268 ( -2.207 -0.479 0.000) 2.258 8.268 ( 2.207 -0.479 0.000) 2.258 8.557 ( -0.153 1.678 0.000) 1.685 8.557 ( 0.153 1.678 0.000) 1.685 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( 5.493 5.493 0.000) 7.769 2.950 ( 0.823 0.823 0.000) 1.163 3.202 ( 5.390 5.390 0.000) 7.622 3.486 ( -3.903 -3.903 0.000) 5.520 3.655 ( -0.657 -0.657 0.000) 0.929 3.797 ( -4.212 -4.212 0.000) 5.956 4.403 ( 8.589 8.589 0.000) 12.147 4.708 ( -3.479 -3.479 0.000) 4.920 4.888 ( 0.543 0.543 0.000) 0.768 4.996 ( -1.246 -1.246 0.000) 1.761 5.012 ( 0.683 0.683 0.000) 0.966 5.276 ( -5.825 -5.825 0.000) 8.238 7.505 ( 8.331 8.331 0.000) 11.781 7.669 ( 4.744 4.744 0.000) 6.709 8.153 ( -2.063 -2.063 0.000) 2.917 8.307 ( -5.258 -5.258 0.000) 7.436 8.575 ( 5.239 5.239 0.000) 7.408 8.600 ( 3.662 3.662 0.000) 5.179 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( -3.062 1.757 0.000) 3.530 2.925 ( 3.062 1.757 0.000) 3.530 3.345 ( -7.834 4.209 0.000) 8.893 3.345 ( 7.834 4.209 0.000) 8.893 3.707 ( -4.092 -4.692 0.000) 6.226 3.707 ( 4.092 -4.692 0.000) 6.226 4.584 ( -8.064 3.506 0.000) 8.793 4.584 ( 8.064 3.506 0.000) 8.793 4.909 ( -2.222 2.226 0.000) 3.145 4.909 ( 2.222 2.226 0.000) 3.145 5.142 ( -6.749 -7.113 0.000) 9.805 5.142 ( 6.749 -7.113 0.000) 9.805 7.656 ( -5.196 9.131 0.000) 10.506 7.656 ( 5.196 9.131 0.000) 10.506 8.190 ( -4.952 -5.502 0.000) 7.402 8.190 ( 4.952 -5.502 0.000) 7.402 8.638 ( -0.442 4.234 0.000) 4.257 8.638 ( 0.442 4.234 0.000) 4.257 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.646 ( -0.000 -0.000 0.000) 0.000 3.646 ( -0.000 -0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.972 ( -0.000 -0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 8.111 ( -0.000 -0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 8.686 ( 0.000 0.000 0.000) 0.000 8.686 ( 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 -0.000 25.160) 25.160 0.553 ( 0.000 0.000 25.160) 25.160 0.987 ( 0.000 0.000 45.600) 45.600 3.116 ( -0.000 -0.000 -5.391) 5.391 3.116 ( 0.000 0.000 -5.391) 5.391 3.820 ( 0.000 0.000 2.121) 2.121 3.820 ( 0.000 0.000 2.121) 2.121 4.007 ( 0.000 0.000 0.171) 0.171 4.505 ( 0.000 0.000 1.035) 1.035 4.505 ( 0.000 0.000 1.035) 1.035 5.577 ( 0.000 0.000 0.181) 0.181 6.103 ( -0.000 0.000 -11.826) 11.826 6.357 ( 0.000 0.000 2.370) 2.370 6.357 ( -0.000 -0.000 2.370) 2.370 7.117 ( -0.000 -0.000 -0.016) 0.016 7.117 ( 0.000 0.000 -0.016) 0.016 8.933 ( -0.000 0.000 3.650) 3.650 9.461 ( 0.000 0.000 0.397) 0.397 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 13.850 0.000 18.581) 23.175 0.745 ( 11.077 0.000 24.063) 26.491 1.362 ( 35.393 0.000 24.383) 42.979 3.148 ( 2.896 0.000 -4.737) 5.552 3.386 ( 21.350 0.000 -5.439) 22.032 3.808 ( -0.968 0.000 3.495) 3.626 3.837 ( 1.584 0.000 1.003) 1.875 4.013 ( 1.114 0.000 -0.448) 1.201 4.491 ( -1.278 0.000 1.544) 2.005 4.499 ( -2.756 0.000 4.055) 4.903 5.360 ( -7.493 0.000 -0.842) 7.540 5.593 ( -0.150 0.000 0.097) 0.179 6.353 ( -0.397 0.000 2.154) 2.191 7.092 ( -2.369 0.000 -0.026) 2.369 7.183 ( 7.897 0.000 -1.404) 8.020 7.762 ( 35.119 0.000 -36.854) 50.907 8.906 ( -2.465 0.000 3.592) 4.356 9.198 ( -14.275 0.000 13.545) 19.678 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 18.953 0.000 10.712) 21.771 1.109 ( 23.603 0.000 10.897) 25.997 2.177 ( 38.870 0.000 9.047) 39.909 3.222 ( 3.722 0.000 -2.936) 4.740 3.670 ( 0.187 0.000 -0.160) 0.247 3.883 ( 2.688 0.000 -2.110) 3.417 3.903 ( 10.245 0.000 -5.201) 11.490 4.098 ( 9.718 0.000 2.167) 9.957 4.414 ( -4.163 0.000 7.312) 8.414 4.455 ( -1.990 0.000 2.978) 3.582 5.336 ( 1.531 0.000 -7.263) 7.423 5.621 ( 2.893 0.000 1.791) 3.402 6.344 ( -0.389 0.000 1.583) 1.630 7.021 ( -4.443 0.000 -0.052) 4.443 7.386 ( 11.077 0.000 -0.195) 11.079 8.148 ( 8.985 0.000 -23.222) 24.899 8.841 ( -3.382 0.000 3.059) 4.560 8.979 ( -7.443 0.000 12.726) 14.743 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 20.699 0.000 5.743) 21.481 1.652 ( 26.996 0.000 1.093) 27.018 2.863 ( 24.389 0.000 -0.890) 24.406 3.275 ( 0.621 0.000 -0.900) 1.093 3.625 ( -1.847 0.000 0.986) 2.094 3.949 ( 3.768 0.000 -5.650) 6.791 4.057 ( 7.517 0.000 -1.630) 7.692 4.248 ( -0.761 0.000 -0.073) 0.765 4.414 ( -1.873 0.000 4.639) 5.003 4.433 ( 7.370 0.000 4.448) 8.608 5.375 ( 2.082 0.000 -4.055) 4.559 5.702 ( 4.348 0.000 6.033) 7.436 6.342 ( 0.320 0.000 0.862) 0.919 6.911 ( -5.954 0.000 -0.088) 5.955 7.614 ( 10.317 0.000 -0.636) 10.337 8.277 ( 4.807 0.000 -16.391) 17.081 8.774 ( -3.118 0.000 1.998) 3.703 8.868 ( -3.403 0.000 9.138) 9.751 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 20.889 0.000 2.622) 21.053 2.185 ( 23.396 0.000 -3.438) 23.647 3.122 ( 1.827 0.000 -3.649) 4.081 3.223 ( -5.925 0.000 -0.243) 5.930 3.643 ( 3.437 0.000 -5.761) 6.708 4.043 ( 5.195 0.000 -6.411) 8.251 4.112 ( -4.116 0.000 2.857) 5.010 4.360 ( 13.097 0.000 0.623) 13.112 4.378 ( -1.757 0.000 4.893) 5.199 4.547 ( 3.003 0.000 -1.800) 3.501 5.427 ( 3.356 0.000 3.389) 4.770 5.778 ( 2.525 0.000 10.340) 10.644 6.362 ( 1.777 0.000 0.248) 1.795 6.778 ( -6.688 0.000 -0.128) 6.689 7.814 ( 9.194 0.000 -1.090) 9.259 8.353 ( 1.607 0.000 -12.548) 12.651 8.720 ( -1.416 0.000 1.663) 2.184 8.826 ( -1.127 0.000 4.014) 4.169 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 19.671 0.000 0.706) 19.684 2.603 ( 16.579 0.000 -4.765) 17.250 3.031 ( -12.330 0.000 -0.490) 12.339 3.055 ( -6.406 0.000 -2.859) 7.015 3.740 ( 5.548 0.000 -7.684) 9.478 3.999 ( -6.118 0.000 -0.717) 6.160 4.157 ( 5.486 0.000 -3.996) 6.788 4.333 ( -2.696 0.000 2.928) 3.980 4.579 ( 5.763 0.000 -2.560) 6.306 4.587 ( 1.609 0.000 -3.235) 3.613 5.539 ( 7.484 0.000 11.109) 13.394 5.790 ( -1.689 0.000 13.289) 13.396 6.419 ( 3.672 0.000 -0.094) 3.673 6.640 ( -6.509 0.000 -0.171) 6.512 8.003 ( 8.955 0.000 -1.792) 9.132 8.317 ( -4.767 0.000 -7.311) 8.727 8.730 ( 1.886 0.000 -1.480) 2.397 8.805 ( -1.153 0.000 0.255) 1.181 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -16.891 0.000 -0.290) 16.893 2.723 ( 16.891 0.000 -0.290) 16.893 2.880 ( -10.527 0.000 -3.962) 11.248 2.880 ( 10.527 0.000 -3.962) 11.248 3.867 ( -6.462 0.000 -4.713) 7.998 3.867 ( 6.462 0.000 -4.713) 7.998 4.260 ( -4.321 0.000 -0.424) 4.342 4.260 ( 4.321 0.000 -0.424) 4.342 4.616 ( -0.912 0.000 -3.973) 4.077 4.616 ( 0.912 0.000 -3.973) 4.077 5.701 ( -6.778 0.000 14.136) 15.677 5.701 ( 6.778 0.000 14.136) 15.677 6.514 ( -5.423 0.000 -0.190) 5.426 6.514 ( 5.423 0.000 -0.190) 5.426 8.180 ( -7.871 0.000 -3.684) 8.690 8.180 ( 7.871 0.000 -3.684) 8.690 8.773 ( -1.924 0.000 -1.987) 2.766 8.773 ( 1.924 0.000 -1.987) 2.766 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 8.967 8.967 19.352) 23.136 1.036 ( 17.061 17.061 14.598) 28.200 1.588 ( 24.456 24.456 16.621) 38.372 3.313 ( 7.956 7.956 -5.634) 12.583 3.507 ( 15.375 15.375 -3.907) 22.092 3.702 ( -4.647 -4.647 2.843) 7.160 3.921 ( 4.086 4.086 3.237) 6.623 3.997 ( -0.370 -0.370 0.030) 0.525 4.385 ( -6.351 -6.351 4.396) 10.000 4.549 ( 2.027 2.027 1.964) 3.476 5.314 ( -1.561 -1.561 -5.589) 6.009 5.591 ( 0.367 0.367 0.004) 0.519 6.497 ( 5.967 5.967 1.662) 8.601 7.144 ( 1.688 1.688 -0.146) 2.392 7.189 ( 3.599 3.599 -0.471) 5.112 7.930 ( 11.420 11.420 -31.228) 35.157 8.872 ( -3.104 -3.104 3.643) 5.705 9.073 ( -8.773 -8.773 14.488) 19.074 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 22.656 4.501 8.908) 24.757 1.345 ( 14.660 20.503 10.404) 27.268 2.264 ( 35.230 9.614 5.424) 36.919 3.410 ( 2.959 12.867 -4.122) 13.831 3.600 ( -3.668 -3.665 2.393) 5.711 3.901 ( 13.279 4.946 -3.982) 14.719 3.971 ( 0.626 2.425 -1.987) 3.197 4.089 ( 10.724 -0.153 2.385) 10.987 4.274 ( -2.893 -6.701 6.265) 9.619 4.566 ( -0.372 5.614 3.286) 6.515 5.310 ( 0.802 -2.177 -8.006) 8.335 5.620 ( 2.540 0.269 2.012) 3.252 6.543 ( -0.217 14.530 1.190) 14.580 7.094 ( -4.180 6.279 0.327) 7.550 7.375 ( 11.151 -0.658 -0.380) 11.177 8.124 ( 7.059 -1.661 -21.786) 22.961 8.793 ( -3.920 -4.476 3.525) 6.916 8.914 ( -6.154 -5.074 12.080) 14.476 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 25.325 1.062 1.655) 25.402 1.678 ( 18.031 16.209 5.851) 24.941 2.903 ( 23.267 4.502 -2.783) 23.861 3.439 ( -0.424 11.526 -1.669) 11.654 3.532 ( -2.129 -5.009 1.204) 5.574 3.989 ( 1.622 0.892 -5.505) 5.808 4.074 ( 3.857 -0.025 2.499) 4.596 4.194 ( 4.312 -0.820 1.925) 4.793 4.394 ( 7.723 1.334 -0.318) 7.844 4.548 ( -0.384 7.086 4.421) 8.361 5.340 ( 2.048 -3.085 -4.801) 6.063 5.688 ( 3.528 -0.991 6.716) 7.651 6.527 ( -0.762 15.364 0.843) 15.405 6.991 ( -5.563 6.832 0.079) 8.810 7.604 ( 10.301 -0.475 -0.764) 10.340 8.248 ( 5.319 -2.529 -15.965) 17.017 8.724 ( -2.808 -4.717 1.580) 5.712 8.816 ( -3.133 -4.294 9.576) 10.952 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 18.546 10.443 2.188) 21.396 2.171 ( 23.079 0.659 -1.439) 23.133 3.136 ( 0.372 1.452 -3.266) 3.594 3.354 ( -7.751 10.294 -0.212) 12.887 3.591 ( 7.048 -3.419 -5.418) 9.524 4.043 ( 1.642 -2.083 -3.551) 4.432 4.066 ( -0.222 -2.140 0.148) 2.157 4.409 ( 12.352 4.285 1.596) 13.171 4.429 ( -2.096 4.166 0.360) 4.678 4.580 ( 1.909 3.523 -0.800) 4.086 5.400 ( 4.090 -2.225 2.843) 5.456 5.748 ( 1.898 -2.375 11.319) 11.720 6.524 ( 0.690 14.069 0.544) 14.096 6.870 ( -5.963 7.908 -0.146) 9.905 7.801 ( 8.914 -0.781 -1.140) 9.021 8.332 ( 1.750 -1.797 -12.306) 12.559 8.678 ( -0.897 -4.018 0.838) 4.201 8.784 ( -0.468 -3.626 5.061) 6.244 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 18.047 7.147 -0.163) 19.411 2.587 ( 16.508 0.225 -2.257) 16.663 3.048 ( -7.313 -0.023 -2.231) 7.646 3.143 ( -11.880 8.472 0.206) 14.593 3.736 ( 6.473 -0.061 -7.282) 9.743 3.977 ( -4.717 -1.908 -0.671) 5.132 4.161 ( 5.699 0.043 -4.807) 7.456 4.366 ( -3.711 3.027 0.477) 4.812 4.598 ( 4.302 1.511 -2.334) 5.123 4.608 ( 1.556 2.344 -3.619) 4.584 5.524 ( 7.516 -1.182 10.957) 13.339 5.754 ( -1.564 -2.888 13.962) 14.343 6.559 ( 2.726 12.455 0.291) 12.753 6.747 ( -5.735 9.412 -0.111) 11.023 7.984 ( 8.715 -1.412 -1.905) 9.032 8.295 ( -4.897 -1.891 -7.208) 8.917 8.700 ( 2.400 -2.868 -1.710) 4.111 8.776 ( -0.631 -2.528 1.024) 2.800 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -9.944 2.413 -2.132) 10.453 2.764 ( 9.944 2.413 -2.132) 10.453 2.920 ( -6.250 4.653 -0.506) 7.808 2.920 ( 6.250 4.653 -0.506) 7.808 3.864 ( -5.898 -0.237 -4.663) 7.522 3.864 ( 5.898 -0.237 -4.663) 7.522 4.275 ( -5.043 1.271 -1.842) 5.518 4.275 ( 5.043 1.271 -1.842) 5.518 4.629 ( -0.788 1.300 -4.147) 4.417 4.629 ( 0.788 1.300 -4.147) 4.417 5.675 ( -6.049 -2.022 14.320) 15.676 5.675 ( 6.049 -2.022 14.320) 15.676 6.637 ( -4.656 10.904 0.067) 11.857 6.637 ( 4.656 10.904 0.067) 11.857 8.158 ( -7.800 -1.838 -3.795) 8.867 8.158 ( 7.800 -1.838 -3.795) 8.867 8.749 ( -1.955 -2.197 -1.587) 3.341 8.749 ( 1.955 -2.197 -1.587) 3.341 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 15.995 15.995 5.425) 23.262 1.740 ( 15.895 15.895 9.173) 24.279 2.611 ( 22.568 22.568 -1.718) 31.962 3.448 ( -3.720 -3.720 0.161) 5.263 3.694 ( 5.496 5.496 -2.204) 8.079 3.983 ( -0.402 -0.402 -0.510) 0.764 4.030 ( -0.967 -0.967 1.769) 2.236 4.112 ( 7.282 7.282 0.700) 10.322 4.272 ( 8.440 8.440 2.978) 12.302 4.666 ( 3.535 3.535 3.162) 5.915 5.265 ( -1.650 -1.650 -8.464) 8.780 5.637 ( 1.369 1.369 3.837) 4.298 6.788 ( 7.537 7.537 1.206) 10.726 7.188 ( -0.009 -0.009 1.135) 1.135 7.430 ( 7.978 7.978 -1.286) 11.356 8.116 ( 1.582 1.582 -18.161) 18.298 8.682 ( -5.171 -5.171 4.225) 8.446 8.805 ( -5.061 -5.061 9.525) 11.914 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 21.218 8.658 1.817) 22.989 2.038 ( 14.018 16.104 6.547) 22.332 3.074 ( 17.689 11.909 -6.753) 22.368 3.392 ( -0.115 -4.949 0.724) 5.003 3.710 ( -3.720 9.282 -1.073) 10.058 3.960 ( -0.661 -3.351 -1.474) 3.720 4.002 ( 0.065 -3.894 2.403) 4.576 4.298 ( 10.038 7.552 2.267) 12.764 4.480 ( 7.603 6.749 -3.389) 10.716 4.703 ( 0.183 7.342 3.089) 7.968 5.264 ( 1.898 -3.763 -5.003) 6.541 5.673 ( 1.811 -0.332 8.221) 8.424 6.866 ( 1.067 15.178 1.281) 15.270 7.129 ( -4.075 4.483 0.438) 6.074 7.640 ( 10.189 5.470 -1.303) 11.637 8.193 ( 5.317 -2.026 -14.291) 15.382 8.599 ( -2.982 -6.539 1.874) 7.428 8.717 ( -2.890 -4.790 8.478) 10.158 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 19.195 4.346 -0.923) 19.703 2.351 ( 16.256 12.437 4.417) 20.939 3.178 ( -3.825 2.194 -1.213) 4.573 3.509 ( 0.175 2.699 -4.008) 4.835 3.606 ( 1.555 6.335 -1.976) 6.816 3.962 ( -0.398 -4.206 0.775) 4.295 4.030 ( 3.401 -2.527 -4.218) 5.979 4.510 ( 8.679 5.328 0.175) 10.186 4.537 ( -1.227 5.550 -5.595) 7.976 4.694 ( -0.625 6.984 0.552) 7.033 5.348 ( 6.056 -2.679 3.176) 7.344 5.701 ( 0.659 -1.865 12.858) 13.009 6.871 ( -0.035 17.626 1.323) 17.676 7.047 ( -3.685 7.455 -0.057) 8.316 7.825 ( 7.780 4.466 -1.383) 9.077 8.291 ( 2.308 -1.789 -11.265) 11.637 8.559 ( 0.012 -7.036 0.278) 7.041 8.697 ( 0.570 -4.310 5.869) 7.304 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 15.331 2.647 -2.630) 15.778 2.690 ( 15.019 7.979 2.869) 17.247 3.057 ( -6.818 1.114 -0.093) 6.909 3.318 ( -12.057 7.252 1.660) 14.167 3.750 ( 6.243 1.608 -6.713) 9.307 3.928 ( -2.684 -2.751 -1.027) 3.978 4.146 ( 7.193 -1.487 -5.806) 9.363 4.447 ( -5.960 4.189 -4.743) 8.693 4.642 ( 3.221 2.816 -3.463) 5.504 4.683 ( -0.313 4.820 -3.109) 5.744 5.498 ( 7.613 -1.392 10.934) 13.396 5.694 ( -1.466 -2.613 15.060) 15.355 6.879 ( 1.007 16.985 1.152) 17.054 6.976 ( -3.209 11.153 0.113) 11.606 7.980 ( 7.327 2.138 -2.131) 7.925 8.256 ( -4.760 -1.369 -6.678) 8.315 8.612 ( 4.013 -5.327 -1.425) 6.820 8.711 ( 0.091 -3.550 2.010) 4.080 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -8.915 1.240 -2.560) 9.358 2.797 ( 8.915 1.240 -2.560) 9.358 3.060 ( -11.225 7.331 3.174) 13.777 3.060 ( 11.225 7.331 3.174) 13.777 3.856 ( -4.199 -0.621 -4.306) 6.047 3.856 ( 4.199 -0.621 -4.306) 6.047 4.304 ( -7.544 1.233 -5.000) 9.134 4.304 ( 7.544 1.233 -5.000) 9.134 4.675 ( -0.722 3.218 -4.458) 5.545 4.675 ( 0.722 3.218 -4.458) 5.545 5.631 ( -4.760 -2.117 14.543) 15.448 5.631 ( 4.760 -2.117 14.543) 15.448 6.915 ( -2.440 14.612 0.663) 14.830 6.915 ( 2.440 14.612 0.663) 14.830 8.130 ( -6.908 -0.107 -3.871) 7.920 8.130 ( 6.908 -0.107 -3.871) 7.920 8.686 ( -2.571 -3.771 -0.628) 4.607 8.686 ( 2.571 -3.771 -0.628) 4.607 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 14.523 14.523 1.638) 20.604 2.325 ( 12.149 12.149 5.684) 18.097 3.297 ( -3.214 -3.214 1.893) 4.923 3.369 ( 13.694 13.694 -10.703) 22.128 3.814 ( -0.358 -0.358 -1.509) 1.592 3.876 ( -2.904 -2.904 5.244) 6.661 3.947 ( -1.244 -1.244 -2.636) 3.170 4.464 ( 8.234 8.234 0.465) 11.654 4.615 ( 4.327 4.327 -7.672) 9.814 4.829 ( 3.950 3.950 2.667) 6.190 5.215 ( 0.170 0.170 -0.614) 0.659 5.673 ( 0.189 0.189 10.630) 10.633 7.110 ( 7.947 7.947 1.973) 11.410 7.156 ( -0.684 -0.684 0.155) 0.980 7.828 ( 10.602 10.602 -1.490) 15.068 8.192 ( 2.399 2.399 -11.575) 12.062 8.476 ( -4.983 -4.983 0.890) 7.104 8.634 ( -2.779 -2.779 7.274) 8.268 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 15.262 8.731 0.850) 17.603 2.575 ( 12.343 9.098 4.044) 15.858 3.205 ( -5.101 0.068 1.517) 5.322 3.597 ( 1.932 5.901 -5.584) 8.351 3.722 ( -1.070 4.069 -2.359) 4.824 3.871 ( -0.023 -4.385 1.031) 4.505 3.964 ( 3.449 -3.526 -4.160) 6.452 4.601 ( 1.048 1.733 -7.733) 7.994 4.646 ( 2.140 5.461 -6.589) 8.821 4.849 ( -1.549 7.379 1.622) 7.713 5.295 ( 6.908 -2.179 7.281) 10.270 5.671 ( -0.553 -1.187 13.545) 13.608 7.148 ( 0.415 3.139 -0.334) 3.184 7.210 ( 2.254 14.034 2.334) 14.404 8.007 ( 6.067 12.082 -1.501) 13.603 8.275 ( 3.109 0.422 -9.131) 9.655 8.407 ( -0.088 -6.996 0.327) 7.004 8.613 ( 0.608 -3.609 5.373) 6.501 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 12.847 4.837 -0.400) 13.733 2.827 ( 10.241 4.915 2.060) 11.545 3.096 ( -4.069 2.442 2.154) 5.211 3.434 ( -11.325 4.044 2.237) 12.232 3.794 ( 2.789 1.838 -5.813) 6.704 3.860 ( -0.974 -3.654 -1.111) 3.942 4.108 ( 9.590 -1.747 -7.575) 12.345 4.502 ( -7.521 0.471 -11.257) 13.546 4.720 ( 2.609 4.437 -4.201) 6.644 4.801 ( -2.400 6.333 -0.771) 6.816 5.454 ( 7.378 -3.067 12.287) 14.657 5.645 ( -2.066 -2.383 15.027) 15.354 7.172 ( 1.667 7.910 -0.026) 8.084 7.226 ( -0.359 15.597 2.087) 15.740 8.101 ( 3.650 9.181 -1.937) 10.068 8.250 ( -3.383 0.467 -5.039) 6.087 8.499 ( 6.080 -4.704 -0.972) 7.748 8.631 ( 0.302 -3.993 2.448) 4.694 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( -8.356 2.208 -0.876) 8.687 2.832 ( 8.356 2.208 -0.876) 8.687 3.189 ( -11.279 4.941 3.560) 12.818 3.189 ( 11.279 4.941 3.560) 12.818 3.834 ( -1.452 -1.664 -3.400) 4.054 3.834 ( 1.452 -1.664 -3.400) 4.054 4.317 ( -9.911 0.021 -9.288) 13.583 4.317 ( 9.911 0.021 -9.288) 13.583 4.759 ( -1.662 4.654 -3.381) 5.988 4.759 ( 1.662 4.654 -3.381) 5.988 5.579 ( -4.480 -3.221 14.585) 15.594 5.579 ( 4.480 -3.221 14.585) 15.594 7.206 ( -1.415 12.884 1.078) 13.006 7.206 ( 1.415 12.884 1.078) 13.006 8.175 ( -3.613 4.326 -3.198) 6.480 8.175 ( 3.613 4.326 -3.198) 6.480 8.602 ( -3.330 -3.912 0.279) 5.145 8.602 ( 3.330 -3.912 0.279) 5.145 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 10.446 10.446 1.655) 14.866 2.751 ( 8.290 8.290 2.587) 12.006 3.183 ( -2.003 -2.003 2.191) 3.581 3.681 ( -4.981 -4.981 -0.173) 7.047 3.706 ( 0.496 0.496 -0.198) 0.729 3.890 ( -1.889 -1.889 -3.601) 4.484 3.903 ( 6.718 6.718 -8.738) 12.908 4.578 ( -3.466 -3.466 -15.287) 16.054 4.745 ( 3.754 3.754 -4.501) 6.960 4.964 ( 2.344 2.344 1.453) 3.620 5.279 ( 1.653 1.653 12.671) 12.885 5.640 ( -2.026 -2.026 14.340) 14.624 7.217 ( 4.292 4.292 -0.755) 6.116 7.440 ( 7.601 7.601 3.000) 11.161 8.257 ( 9.409 9.409 -1.008) 13.344 8.265 ( -3.525 -3.525 -3.103) 5.873 8.328 ( 2.478 2.478 -3.604) 5.026 8.558 ( -1.320 -1.320 4.229) 4.623 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 9.192 6.167 1.061) 11.120 2.907 ( 4.906 3.108 0.801) 5.862 3.150 ( 0.662 2.679 2.696) 3.857 3.493 ( -10.385 1.650 1.093) 10.572 3.744 ( 1.604 -5.269 -0.249) 5.513 3.828 ( -2.724 -1.158 -3.576) 4.642 4.105 ( 10.379 2.200 -12.197) 16.166 4.473 ( -6.464 -2.862 -16.448) 17.903 4.806 ( 2.387 3.638 -2.896) 5.227 4.937 ( -3.613 6.293 1.500) 7.410 5.369 ( 5.915 -4.730 14.583) 16.433 5.582 ( -3.634 -3.890 14.921) 15.842 7.330 ( 6.204 7.916 -0.340) 10.063 7.517 ( -0.118 12.144 2.773) 12.457 8.220 ( -0.072 -4.048 -2.071) 4.548 8.300 ( -1.509 7.350 -1.154) 7.592 8.470 ( 6.578 2.441 -1.431) 7.161 8.562 ( 1.062 -1.471 1.934) 2.652 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( -5.790 2.566 0.277) 6.340 2.884 ( 5.790 2.566 0.277) 6.340 3.275 ( -9.796 3.666 2.207) 10.690 3.275 ( 9.796 3.666 2.207) 10.690 3.780 ( -1.950 -3.600 -2.214) 4.655 3.780 ( 1.950 -3.600 -2.214) 4.655 4.311 ( -9.041 -0.466 -14.540) 17.128 4.311 ( 9.041 -0.466 -14.540) 17.128 4.861 ( -3.202 5.026 -0.312) 5.968 4.861 ( 3.202 5.026 -0.312) 5.968 5.489 ( -5.239 -5.402 14.981) 16.765 5.489 ( 5.239 -5.402 14.981) 16.765 7.454 ( -5.187 11.293 1.170) 12.482 7.454 ( 5.187 11.293 1.170) 12.482 8.252 ( -2.533 0.760 -1.255) 2.927 8.252 ( 2.533 0.760 -1.255) 2.927 8.560 ( -1.996 1.153 0.097) 2.307 8.560 ( 1.996 1.153 0.097) 2.307 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 5.206 5.206 1.044) 7.436 2.952 ( 0.769 0.769 0.235) 1.112 3.221 ( 4.690 4.690 1.776) 6.866 3.480 ( -3.992 -3.992 -0.590) 5.677 3.660 ( -1.172 -1.172 0.455) 1.720 3.771 ( -3.794 -3.794 -2.409) 5.882 4.192 ( 5.353 5.353 -16.174) 17.858 4.398 ( -4.120 -4.120 -18.810) 19.692 4.879 ( 3.720 3.720 0.134) 5.263 5.023 ( 0.654 0.654 1.000) 1.362 5.299 ( -0.387 -0.387 17.632) 17.641 5.483 ( -5.485 -5.485 15.346) 17.195 7.508 ( 8.977 8.977 0.205) 12.697 7.707 ( 4.797 4.797 3.463) 7.617 8.135 ( -2.081 -2.081 -1.670) 3.384 8.309 ( -4.894 -4.894 0.392) 6.933 8.571 ( 5.368 5.368 -0.400) 7.602 8.600 ( 3.295 3.295 -0.175) 4.664 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( -2.829 1.684 0.453) 3.323 2.930 ( 2.829 1.684 0.453) 3.323 3.349 ( -7.129 3.285 0.357) 7.858 3.349 ( 7.129 3.285 0.357) 7.858 3.693 ( -3.264 -4.242 -1.268) 5.500 3.693 ( 3.264 -4.242 -1.268) 5.500 4.303 ( -5.048 -0.242 -18.517) 19.194 4.303 ( 5.048 -0.242 -18.517) 19.194 4.967 ( -4.485 4.966 1.986) 6.980 4.967 ( 4.485 4.966 1.986) 6.980 5.365 ( -5.365 -5.994 16.432) 18.296 5.365 ( 5.365 -5.994 16.432) 18.296 7.678 ( -6.382 9.903 1.934) 11.939 7.678 ( 6.382 9.903 1.934) 11.939 8.184 ( -5.781 -5.818 -0.392) 8.211 8.184 ( 5.781 -5.818 -0.392) 8.211 8.636 ( -0.509 4.267 -0.262) 4.305 8.636 ( 0.509 4.267 -0.262) 4.305 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 0.000 0.000 0.324) 0.324 2.948 ( 0.000 0.000 0.324) 0.324 3.391 ( 0.000 0.000 -0.754) 0.754 3.391 ( 0.000 0.000 -0.754) 0.754 3.639 ( -0.000 -0.000 -0.657) 0.657 3.639 ( -0.000 -0.000 -0.657) 0.657 4.301 ( 0.000 0.000 -19.841) 19.841 4.301 ( 0.000 0.000 -19.841) 19.841 5.034 ( 0.000 0.000 0.996) 0.996 5.034 ( 0.000 0.000 0.996) 0.996 5.285 ( 0.000 0.000 18.942) 18.942 5.285 ( 0.000 0.000 18.942) 18.942 7.810 ( 0.000 0.000 3.528) 3.528 7.810 ( 0.000 0.000 3.528) 3.528 8.093 ( -0.000 -0.000 -1.657) 1.657 8.093 ( 0.000 0.000 -1.657) 1.657 8.685 ( 0.000 0.000 -0.141) 0.141 8.685 ( 0.000 0.000 -0.141) 0.141 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.000 0.000 19.087) 19.087 1.024 ( 0.000 0.000 19.087) 19.087 1.863 ( 0.000 0.000 36.793) 36.793 2.979 ( 0.000 0.000 -6.998) 6.998 2.979 ( 0.000 0.000 -6.998) 6.998 3.864 ( 0.000 0.000 1.789) 1.789 3.864 ( 0.000 0.000 1.789) 1.789 4.012 ( -0.000 0.000 0.213) 0.213 4.532 ( 0.000 0.000 1.463) 1.463 4.532 ( -0.000 0.000 1.463) 1.463 5.560 ( -0.000 -0.000 -3.391) 3.391 5.806 ( -0.000 0.000 -13.456) 13.456 6.418 ( 0.000 0.000 3.013) 3.013 6.418 ( 0.000 0.000 3.013) 3.013 7.116 ( -0.000 -0.000 -0.084) 0.084 7.116 ( -0.000 -0.000 -0.084) 0.084 9.020 ( 0.000 0.000 4.072) 4.072 9.470 ( 0.000 0.000 0.470) 0.470 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 7.456 0.000 16.829) 18.407 1.227 ( 12.356 0.000 20.724) 24.128 1.886 ( 9.609 0.000 21.827) 23.849 3.025 ( 4.249 0.000 -6.367) 7.654 3.286 ( 23.048 0.000 -2.723) 23.208 3.858 ( -0.637 0.000 0.820) 1.038 3.880 ( -1.052 0.000 3.162) 3.332 4.016 ( 2.952 0.000 0.260) 2.964 4.530 ( -0.223 0.000 1.955) 1.968 4.569 ( 1.688 0.000 2.485) 3.004 5.348 ( -16.139 0.000 -2.060) 16.270 5.538 ( -1.307 0.000 -3.768) 3.988 6.408 ( -0.908 0.000 2.739) 2.886 7.049 ( 24.534 0.000 -12.686) 27.619 7.091 ( -2.385 0.000 -0.089) 2.387 7.307 ( 19.955 0.000 -6.222) 20.902 8.991 ( -2.660 0.000 4.007) 4.809 9.361 ( -8.714 0.000 4.085) 9.624 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 12.891 0.000 11.970) 17.592 1.436 ( 11.022 0.000 19.027) 21.989 2.311 ( 25.463 0.000 1.273) 25.495 3.141 ( 6.263 0.000 -4.463) 7.690 3.695 ( 8.701 0.000 3.052) 9.221 3.828 ( 3.208 0.000 -1.803) 3.680 3.839 ( -1.085 0.000 -1.802) 2.104 4.156 ( 7.822 0.000 3.104) 8.415 4.523 ( -0.460 0.000 3.064) 3.098 4.557 ( -2.002 0.000 5.678) 6.021 5.230 ( 2.273 0.000 -2.481) 3.365 5.577 ( 5.827 0.000 -5.570) 8.061 6.384 ( -1.233 0.000 2.011) 2.359 7.019 ( -4.471 0.000 -0.102) 4.472 7.377 ( 12.291 0.000 -0.951) 12.328 7.712 ( 14.746 0.000 -16.930) 22.452 8.915 ( -4.456 0.000 3.524) 5.681 9.175 ( -8.330 0.000 6.436) 10.526 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 16.251 0.000 7.134) 17.748 1.742 ( 17.769 0.000 7.733) 19.379 2.775 ( 17.327 0.000 -7.706) 18.964 3.248 ( 2.836 0.000 -1.610) 3.261 3.625 ( -6.202 0.000 -0.803) 6.254 3.831 ( 1.135 0.000 -4.980) 5.108 4.100 ( 15.086 0.000 3.224) 15.427 4.216 ( -2.487 0.000 -0.264) 2.501 4.508 ( -1.159 0.000 3.847) 4.018 4.543 ( 0.697 0.000 4.896) 4.945 5.362 ( 9.187 0.000 2.899) 9.634 5.760 ( 10.442 0.000 -0.940) 10.484 6.363 ( -0.548 0.000 1.089) 1.219 6.909 ( -5.991 0.000 -0.125) 5.993 7.600 ( 9.302 0.000 -0.521) 9.317 7.945 ( 8.682 0.000 -14.405) 16.819 8.817 ( -4.666 0.000 2.111) 5.121 9.024 ( -6.241 0.000 5.629) 8.405 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 17.905 0.000 3.395) 18.224 2.133 ( 18.873 0.000 -0.745) 18.888 3.005 ( 4.600 0.000 -7.231) 8.570 3.217 ( -6.002 0.000 -0.315) 6.010 3.529 ( -1.743 0.000 -4.420) 4.751 3.912 ( 6.604 0.000 -5.530) 8.614 4.099 ( -7.247 0.000 -3.693) 8.133 4.393 ( 11.285 0.000 2.713) 11.607 4.468 ( -2.835 0.000 3.488) 4.495 4.552 ( -0.040 0.000 1.617) 1.618 5.581 ( 11.543 0.000 10.488) 15.596 5.959 ( 7.860 0.000 5.613) 9.658 6.369 ( 1.182 0.000 0.312) 1.223 6.775 ( -6.734 0.000 -0.160) 6.736 7.780 ( 8.345 0.000 -2.008) 8.584 8.087 ( 4.769 0.000 -11.859) 12.782 8.731 ( -3.296 0.000 0.178) 3.300 8.909 ( -5.017 0.000 3.303) 6.007 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 17.905 0.000 0.928) 17.929 2.497 ( 15.775 0.000 -4.470) 16.396 2.975 ( -6.379 0.000 -4.447) 7.776 3.018 ( -12.508 0.000 -0.623) 12.524 3.582 ( 6.237 0.000 -6.678) 9.137 3.931 ( -8.667 0.000 -4.807) 9.911 4.078 ( 8.607 0.000 -3.266) 9.206 4.384 ( -5.271 0.000 1.884) 5.598 4.540 ( 2.828 0.000 -0.540) 2.879 4.553 ( 0.596 0.000 -0.522) 0.792 5.826 ( 11.378 0.000 14.652) 18.551 6.064 ( 1.717 0.000 11.137) 11.269 6.416 ( 3.431 0.000 -0.113) 3.433 6.635 ( -6.556 0.000 -0.207) 6.559 7.946 ( 7.331 0.000 -3.509) 8.127 8.132 ( -0.525 0.000 -9.265) 9.279 8.695 ( 0.020 0.000 -1.564) 1.564 8.811 ( -4.435 0.000 0.315) 4.446 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( -16.174 0.000 -0.365) 16.178 2.716 ( 16.174 0.000 -0.365) 16.178 2.783 ( -11.629 0.000 -4.738) 12.557 2.783 ( 11.629 0.000 -4.738) 12.557 3.746 ( -8.829 0.000 -5.938) 10.640 3.746 ( 8.829 0.000 -5.938) 10.640 4.250 ( -7.572 0.000 -0.540) 7.591 4.250 ( 7.572 0.000 -0.540) 7.591 4.561 ( -0.553 0.000 -1.265) 1.381 4.561 ( 0.553 0.000 -1.265) 1.381 6.017 ( -6.160 0.000 14.379) 15.643 6.017 ( 6.160 0.000 14.379) 15.643 6.509 ( -5.403 0.000 -0.230) 5.408 6.509 ( 5.403 0.000 -0.230) 5.408 8.074 ( -4.737 0.000 -5.992) 7.638 8.074 ( 4.737 0.000 -5.992) 7.638 8.730 ( -3.093 0.000 -1.787) 3.573 8.730 ( 3.093 0.000 -1.787) 3.573 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 5.261 5.261 20.568) 21.873 1.371 ( 13.741 13.741 15.508) 24.862 1.923 ( 8.822 8.822 12.153) 17.417 3.174 ( 7.792 7.792 -7.028) 13.070 3.457 ( 17.411 17.411 0.295) 24.624 3.774 ( -3.819 -3.819 3.906) 6.665 3.985 ( -0.671 -0.671 -1.398) 1.690 3.992 ( 4.676 4.676 3.088) 7.298 4.476 ( -4.597 -4.597 3.738) 7.500 4.599 ( 2.826 2.826 2.508) 4.718 5.229 ( -5.888 -5.888 -2.721) 8.760 5.524 ( -0.291 -0.291 -5.607) 5.622 6.540 ( 5.412 5.412 2.242) 7.976 7.112 ( 6.503 6.503 -4.430) 10.208 7.176 ( 3.083 3.083 -0.709) 4.417 7.421 ( 12.565 12.565 -15.187) 23.376 8.956 ( -3.234 -3.234 3.923) 6.025 9.273 ( -7.245 -7.245 5.780) 11.764 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 12.652 2.363 15.692) 20.295 1.601 ( 9.513 18.329 12.589) 24.186 2.319 ( 24.675 2.817 -1.762) 24.898 3.303 ( 5.451 10.605 -5.585) 13.167 3.667 ( -4.015 -1.534 3.766) 5.714 3.870 ( 14.619 7.510 0.829) 16.456 3.928 ( -1.414 4.705 -1.650) 5.183 4.143 ( 6.864 -1.148 2.827) 7.512 4.399 ( -1.711 -6.505 5.147) 8.469 4.643 ( 0.883 4.854 3.561) 6.084 5.192 ( 2.489 -2.915 -2.702) 4.690 5.575 ( 5.861 0.469 -6.013) 8.410 6.574 ( -0.737 14.275 1.580) 14.381 7.105 ( -4.130 7.434 0.624) 8.527 7.365 ( 11.548 -1.023 -0.528) 11.605 7.705 ( 12.458 0.019 -17.037) 21.106 8.868 ( -4.945 -4.305 3.463) 7.415 9.111 ( -7.494 -5.495 6.719) 11.467 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 18.784 0.955 6.797) 19.998 1.829 ( 12.940 16.583 7.488) 22.327 2.784 ( 17.999 1.677 -8.426) 19.944 3.395 ( 2.592 10.084 -2.461) 10.699 3.558 ( -5.584 -3.066 1.402) 6.523 3.867 ( -1.302 2.037 -5.580) 6.081 4.181 ( -2.684 -3.493 1.531) 4.664 4.187 ( 13.473 7.344 3.093) 15.653 4.418 ( 1.700 -3.526 2.073) 4.430 4.641 ( -0.764 5.677 3.923) 6.943 5.322 ( 9.374 -3.225 3.187) 10.413 5.751 ( 9.854 -0.470 -1.106) 9.927 6.549 ( -1.160 15.553 1.108) 15.636 6.997 ( -5.899 7.557 0.498) 9.600 7.586 ( 9.428 -0.954 -0.781) 9.508 7.926 ( 8.963 -1.484 -13.916) 16.619 8.765 ( -4.615 -4.761 2.094) 6.953 8.975 ( -5.590 -4.397 5.643) 9.079 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 15.859 4.638 2.322) 16.686 2.168 ( 19.051 9.071 1.490) 21.153 3.025 ( 4.591 2.136 -7.132) 8.747 3.351 ( -7.339 10.793 -0.127) 13.052 3.494 ( 0.804 -2.653 -3.179) 4.218 3.904 ( 5.184 -0.831 -6.492) 8.350 4.077 ( -6.458 -2.121 -1.872) 7.050 4.398 ( 1.533 -1.197 -0.231) 1.958 4.457 ( 6.304 2.156 1.560) 6.842 4.615 ( -1.622 4.641 2.770) 5.643 5.553 ( 12.270 -2.161 10.616) 16.369 5.936 ( 7.180 -1.721 5.459) 9.182 6.539 ( 0.382 14.783 0.740) 14.807 6.870 ( -6.167 8.185 0.195) 10.250 7.766 ( 8.159 -0.884 -2.023) 8.452 8.073 ( 4.844 -1.085 -11.479) 12.507 8.686 ( -2.678 -4.204 0.272) 4.991 8.875 ( -4.234 -3.103 3.351) 6.228 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 15.655 3.619 -0.190) 16.069 2.541 ( 15.886 6.587 -1.858) 17.298 2.989 ( -6.566 1.894 -3.208) 7.549 3.145 ( -11.615 10.064 -0.038) 15.369 3.580 ( 6.758 -0.015 -6.797) 9.584 3.919 ( -7.974 -1.091 -4.202) 9.079 4.060 ( 8.245 -1.677 -4.345) 9.469 4.351 ( -4.319 -2.304 -1.017) 4.999 4.563 ( 2.373 1.447 -0.872) 2.913 4.585 ( -0.895 3.160 0.881) 3.401 5.806 ( 11.260 -1.576 14.290) 18.261 6.030 ( 1.508 -2.623 10.781) 11.197 6.568 ( 2.460 13.327 0.510) 13.562 6.746 ( -5.631 9.714 0.058) 11.228 7.926 ( 7.076 -1.449 -3.385) 7.977 8.115 ( -0.843 -1.376 -8.920) 9.065 8.667 ( 0.893 -2.656 -1.374) 3.121 8.791 ( -3.909 -1.818 0.469) 4.337 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -8.043 0.638 -2.677) 8.501 2.710 ( 8.043 0.638 -2.677) 8.501 2.908 ( -8.110 9.847 -0.606) 12.771 2.908 ( 8.110 9.847 -0.606) 12.771 3.744 ( -8.514 -0.138 -5.985) 10.408 3.744 ( 8.514 -0.138 -5.985) 10.408 4.227 ( -7.341 -1.900 -2.201) 7.895 4.227 ( 7.341 -1.900 -2.201) 7.895 4.579 ( -0.250 1.675 -0.778) 1.864 4.579 ( 0.250 1.675 -0.778) 1.864 5.988 ( -5.628 -2.329 13.890) 15.167 5.988 ( 5.628 -2.329 13.890) 15.167 6.640 ( -4.395 11.545 0.235) 12.356 6.640 ( 4.395 11.545 0.235) 12.356 8.052 ( -4.818 -1.739 -5.774) 7.718 8.052 ( 4.818 -1.739 -5.774) 7.718 8.714 ( -3.308 -1.508 -1.538) 3.947 8.714 ( 3.308 -1.508 -1.538) 3.947 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 10.637 10.637 11.399) 18.875 1.969 ( 13.760 13.760 11.333) 22.519 2.508 ( 15.867 15.867 -8.377) 23.952 3.426 ( 1.528 1.528 -2.612) 3.390 3.660 ( 0.371 0.371 -0.371) 0.643 3.970 ( -0.324 -0.324 -0.648) 0.794 4.113 ( -0.316 -0.316 4.679) 4.700 4.127 ( 11.666 11.666 1.618) 16.577 4.337 ( 1.410 1.410 2.754) 3.400 4.741 ( 3.755 3.755 3.504) 6.362 5.155 ( 0.737 0.737 -1.257) 1.633 5.623 ( 4.563 4.563 -5.127) 8.242 6.821 ( 7.699 7.699 1.817) 11.039 7.229 ( -0.077 -0.077 2.716) 2.718 7.395 ( 7.565 7.565 -1.872) 10.861 7.754 ( 5.260 5.260 -15.565) 17.251 8.755 ( -6.006 -6.006 3.065) 9.030 8.980 ( -6.438 -6.438 6.444) 11.155 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 16.971 7.859 5.477) 19.487 2.201 ( 10.578 16.415 8.007) 21.106 2.880 ( 16.719 8.235 -10.931) 21.606 3.421 ( -1.114 -3.364 1.974) 4.056 3.661 ( -0.692 6.922 -3.641) 7.852 3.904 ( -4.349 1.757 -2.296) 5.222 4.084 ( -2.174 -5.207 3.645) 6.717 4.348 ( 9.042 6.890 1.701) 11.494 4.398 ( 2.174 1.336 -3.253) 4.134 4.774 ( -0.521 6.849 3.228) 7.590 5.265 ( 9.647 -1.279 4.894) 10.893 5.759 ( 7.752 1.679 -0.376) 7.941 6.901 ( 1.109 16.150 1.844) 16.293 7.150 ( -5.118 4.845 1.567) 7.220 7.605 ( 10.096 4.617 -1.841) 11.254 7.907 ( 8.408 0.354 -12.262) 14.872 8.638 ( -4.880 -6.973 1.826) 8.704 8.864 ( -4.509 -5.741 5.308) 9.026 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 16.648 5.686 1.492) 17.655 2.450 ( 13.494 13.489 4.573) 19.620 3.105 ( 3.204 5.805 -6.187) 9.069 3.427 ( 2.756 -2.082 -1.828) 3.908 3.590 ( -6.275 9.259 -0.313) 11.189 3.875 ( 2.745 -1.921 -6.352) 7.182 4.015 ( -4.404 -3.668 0.560) 5.759 4.384 ( -2.239 0.073 -6.671) 7.037 4.517 ( 5.927 2.719 0.223) 6.525 4.735 ( -2.794 6.919 2.418) 7.844 5.514 ( 13.208 -1.260 10.951) 17.203 5.905 ( 5.508 -0.944 5.706) 7.987 6.906 ( -0.062 18.873 1.858) 18.965 7.052 ( -4.078 7.529 0.640) 8.587 7.786 ( 7.420 4.287 -2.090) 8.820 8.058 ( 5.040 0.063 -10.166) 11.346 8.567 ( -1.401 -6.884 0.451) 7.039 8.792 ( -2.596 -4.492 3.272) 6.134 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 13.989 4.150 -0.514) 14.600 2.729 ( 11.210 8.577 0.692) 14.132 3.060 ( -4.162 4.901 0.363) 6.440 3.356 ( -10.396 8.755 1.772) 13.707 3.592 ( 6.684 1.434 -7.409) 10.081 3.886 ( -5.972 -2.046 -2.729) 6.877 4.012 ( 7.456 -2.871 -6.117) 10.062 4.310 ( -4.897 -1.726 -6.194) 8.083 4.598 ( 2.181 2.017 -1.002) 3.135 4.674 ( -2.699 5.455 1.128) 6.190 5.771 ( 10.654 -1.800 13.343) 17.169 5.973 ( 0.878 -2.582 10.323) 10.677 6.910 ( 0.603 18.216 1.673) 18.303 6.982 ( -2.778 11.392 0.505) 11.737 7.923 ( 5.829 2.363 -2.982) 6.961 8.094 ( -1.294 -0.033 -7.808) 7.914 8.589 ( 3.129 -4.618 -0.855) 5.643 8.740 ( -2.814 -3.032 0.774) 4.208 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( -9.061 2.700 -2.000) 9.664 2.746 ( 9.061 2.700 -2.000) 9.664 3.126 ( -10.318 9.691 2.764) 14.422 3.126 ( 10.318 9.691 2.764) 14.422 3.743 ( -7.344 0.047 -5.784) 9.348 3.743 ( 7.344 0.047 -5.784) 9.348 4.179 ( -7.617 -2.788 -5.663) 9.892 4.179 ( 7.617 -2.788 -5.663) 9.892 4.631 ( -1.535 3.432 -0.388) 3.779 4.631 ( 1.535 3.432 -0.388) 3.779 5.934 ( -4.804 -2.754 12.867) 14.008 5.934 ( 4.804 -2.754 12.867) 14.008 6.934 ( -1.738 15.401 1.082) 15.537 6.934 ( 1.738 15.401 1.082) 15.537 8.030 ( -4.373 0.514 -5.058) 6.706 8.030 ( 4.373 0.514 -5.058) 6.706 8.669 ( -3.942 -2.797 -0.904) 4.917 8.669 ( 3.942 -2.797 -0.904) 4.917 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 13.558 13.558 3.780) 19.543 2.469 ( 10.169 10.169 7.187) 16.077 3.118 ( 13.017 13.017 -12.426) 22.210 3.355 ( -2.788 -2.788 3.667) 5.385 3.737 ( 1.299 1.299 -5.867) 6.148 3.909 ( -2.966 -2.966 -0.671) 4.248 3.983 ( -3.635 -3.635 4.822) 7.048 4.420 ( -0.648 -0.648 -9.093) 9.139 4.470 ( 5.555 5.555 -0.357) 7.863 4.892 ( 3.280 3.280 2.951) 5.498 5.308 ( 6.092 6.092 8.082) 11.813 5.824 ( 4.153 4.153 3.115) 6.649 7.164 ( 8.636 8.636 2.892) 12.551 7.168 ( -1.571 -1.571 1.083) 2.472 7.787 ( 10.717 10.717 -2.252) 15.323 7.962 ( 5.101 5.101 -9.742) 12.122 8.497 ( -6.063 -6.063 0.989) 8.632 8.757 ( -4.085 -4.085 4.452) 7.294 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 14.001 9.928 2.388) 17.329 2.672 ( 9.896 7.980 4.510) 13.489 3.238 ( -3.284 4.645 0.349) 5.700 3.424 ( 10.204 3.438 -7.533) 13.141 3.708 ( -6.105 1.802 -0.730) 6.407 3.832 ( -0.217 -2.080 -4.642) 5.091 3.926 ( -2.756 -4.901 1.602) 5.846 4.364 ( -4.194 -2.816 -10.981) 12.087 4.581 ( 4.693 3.939 -1.931) 6.424 4.892 ( -2.667 7.463 2.135) 8.208 5.502 ( 11.211 0.101 10.736) 15.523 5.903 ( 2.795 0.569 7.615) 8.132 7.145 ( 0.039 2.342 0.176) 2.349 7.272 ( 2.346 15.260 3.239) 15.776 7.968 ( 6.120 12.112 -2.002) 13.717 8.092 ( 5.448 3.353 -7.746) 10.046 8.416 ( -0.604 -7.202 0.400) 7.239 8.699 ( -1.711 -4.295 2.871) 5.442 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 11.523 6.682 1.036) 13.360 2.857 ( 5.604 4.171 0.523) 7.005 3.165 ( -1.035 4.293 4.172) 6.075 3.487 ( -8.995 3.910 2.267) 10.067 3.637 ( 5.049 2.682 -8.148) 9.954 3.833 ( -3.464 -3.176 -1.144) 4.837 3.938 ( 6.611 -4.231 -7.453) 10.823 4.256 ( -6.186 -3.930 -10.571) 12.863 4.661 ( 3.227 4.269 -1.606) 5.588 4.812 ( -4.360 7.605 1.170) 8.844 5.724 ( 9.300 -2.917 11.978) 15.443 5.926 ( -0.671 -2.062 10.654) 10.872 7.174 ( 2.529 7.289 0.263) 7.720 7.281 ( -1.202 16.565 2.830) 16.848 8.056 ( 2.829 9.896 -2.050) 10.494 8.132 ( -0.796 3.670 -5.493) 6.654 8.486 ( 5.885 -4.774 -0.475) 7.593 8.667 ( -1.915 -3.898 0.944) 4.445 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( -7.736 3.805 -0.493) 8.635 2.816 ( 7.736 3.805 -0.493) 8.635 3.275 ( -9.674 4.560 4.121) 11.461 3.275 ( 9.674 4.560 4.121) 11.461 3.743 ( -4.745 -0.278 -4.745) 6.716 3.743 ( 4.745 -0.278 -4.745) 6.716 4.106 ( -8.185 -4.320 -9.291) 13.113 4.106 ( 8.185 -4.320 -9.291) 13.113 4.728 ( -3.548 5.944 -0.223) 6.925 4.728 ( 3.548 5.944 -0.223) 6.925 5.871 ( -4.784 -3.469 11.977) 13.356 5.871 ( 4.784 -3.469 11.977) 13.356 7.235 ( -2.892 12.941 1.500) 13.345 7.235 ( 2.892 12.941 1.500) 13.345 8.101 ( -1.774 6.294 -3.350) 7.347 8.101 ( 1.774 6.294 -3.350) 7.347 8.602 ( -4.561 -3.453 -0.337) 5.731 8.602 ( 4.561 -3.453 -0.337) 5.731 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 10.410 10.410 2.745) 14.976 2.813 ( 6.279 6.279 2.900) 9.342 3.252 ( -1.738 -1.738 4.327) 4.976 3.578 ( 8.915 8.915 -11.216) 16.875 3.674 ( -4.844 -4.844 -0.695) 6.886 3.791 ( -1.660 -1.660 -5.312) 5.808 3.826 ( -3.847 -3.847 1.983) 5.791 4.273 ( -5.401 -5.401 -12.797) 14.903 4.674 ( 4.586 4.586 -2.516) 6.957 5.000 ( 1.838 1.838 1.700) 3.106 5.538 ( 3.914 3.914 11.035) 12.345 5.910 ( -0.417 -0.417 10.203) 10.220 7.201 ( 4.028 4.028 -0.569) 5.725 7.519 ( 8.064 8.064 4.168) 12.142 8.157 ( 1.888 1.888 -5.294) 5.929 8.228 ( 9.810 9.810 -1.655) 13.972 8.310 ( -0.442 -0.442 0.346) 0.715 8.621 ( -2.963 -2.963 1.855) 4.583 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 7.995 6.770 1.983) 10.663 2.923 ( 2.825 2.421 0.527) 3.757 3.228 ( 1.097 1.982 4.461) 5.003 3.517 ( -8.925 -0.795 0.986) 9.014 3.703 ( 1.478 3.114 -7.215) 7.997 3.754 ( -2.108 -4.248 0.085) 4.743 3.847 ( 6.922 -3.689 -10.136) 12.816 4.152 ( -6.219 -5.581 -13.252) 15.667 4.767 ( 4.514 5.596 -1.066) 7.268 4.968 ( -4.048 6.523 1.365) 7.798 5.657 ( 6.681 -3.050 11.761) 13.866 5.875 ( -3.000 -3.172 11.741) 12.526 7.322 ( 7.278 7.797 -0.326) 10.670 7.588 ( -1.626 12.981 3.565) 13.560 8.164 ( 1.464 -1.468 -2.771) 3.460 8.291 ( -0.820 9.036 0.359) 9.080 8.445 ( 7.316 2.577 -1.173) 7.845 8.584 ( -0.784 -3.457 0.153) 3.548 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -4.901 3.233 0.548) 5.897 2.892 ( 4.901 3.233 0.548) 5.897 3.333 ( -8.043 1.558 2.927) 8.699 3.333 ( 8.043 1.558 2.927) 8.699 3.720 ( -1.058 -2.117 -3.120) 3.916 3.720 ( 1.058 -2.117 -3.120) 3.916 4.010 ( -7.560 -4.357 -12.702) 15.410 4.010 ( 7.560 -4.357 -12.702) 15.410 4.867 ( -5.085 6.943 0.585) 8.626 4.867 ( 5.085 6.943 0.585) 8.626 5.786 ( -5.428 -4.630 12.124) 14.067 5.786 ( 5.428 -4.630 12.124) 14.067 7.482 ( -7.373 11.410 1.259) 13.643 7.482 ( 7.373 11.410 1.259) 13.643 8.231 ( -4.042 3.455 -0.431) 5.335 8.231 ( 4.042 3.455 -0.431) 5.335 8.553 ( -3.056 0.221 -0.772) 3.160 8.553 ( 3.056 0.221 -0.772) 3.160 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 4.452 4.452 1.685) 6.518 2.958 ( 0.686 0.686 0.275) 1.008 3.271 ( 2.855 2.855 2.819) 4.924 3.465 ( -4.189 -4.189 -0.745) 5.971 3.673 ( -2.588 -2.588 0.717) 3.729 3.705 ( -2.647 -2.647 -3.637) 5.220 3.853 ( 3.760 3.760 -14.485) 15.430 4.041 ( -4.979 -4.979 -14.546) 16.161 4.886 ( 5.782 5.782 0.459) 8.189 5.048 ( 0.601 0.601 1.204) 1.474 5.627 ( 0.824 0.824 12.931) 12.983 5.791 ( -4.747 -4.747 12.686) 14.353 7.511 ( 10.143 10.143 0.013) 14.345 7.797 ( 4.894 4.894 4.664) 8.346 8.089 ( -1.930 -1.930 -2.415) 3.644 8.335 ( -4.820 -4.820 2.227) 7.171 8.558 ( 5.681 5.681 -0.823) 8.076 8.584 ( 3.165 3.165 -1.515) 4.725 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( -2.151 1.488 0.680) 2.702 2.942 ( 2.151 1.488 0.680) 2.702 3.358 ( -5.276 1.066 0.524) 5.408 3.358 ( 5.276 1.066 0.524) 5.408 3.660 ( -1.091 -3.146 -1.707) 3.742 3.660 ( 1.091 -3.146 -1.707) 3.742 3.943 ( -4.534 -1.947 -14.728) 15.532 3.943 ( 4.534 -1.947 -14.728) 15.532 4.999 ( -4.593 5.241 1.257) 7.081 4.999 ( 4.593 5.241 1.257) 7.081 5.689 ( -4.580 -4.197 13.215) 14.602 5.689 ( 4.580 -4.197 13.215) 14.602 7.721 ( -9.157 11.456 1.768) 14.772 7.721 ( 9.157 11.456 1.768) 14.772 8.184 ( -8.201 -6.712 0.538) 10.611 8.184 ( 8.201 -6.712 0.538) 10.611 8.624 ( -0.396 4.625 -0.823) 4.714 8.624 ( 0.396 4.625 -0.823) 4.714 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( 0.000 0.000 0.475) 0.475 2.957 ( 0.000 0.000 0.475) 0.475 3.372 ( 0.000 0.000 -0.945) 0.945 3.372 ( 0.000 0.000 -0.945) 0.945 3.621 ( 0.000 0.000 -0.958) 0.958 3.621 ( 0.000 0.000 -0.958) 0.958 3.924 ( 0.000 0.000 -15.129) 15.129 3.924 ( 0.000 0.000 -15.129) 15.129 5.059 ( 0.000 0.000 1.217) 1.217 5.059 ( 0.000 0.000 1.217) 1.217 5.640 ( 0.000 0.000 14.061) 14.061 5.640 ( 0.000 0.000 14.061) 14.061 7.902 ( 0.000 0.000 4.702) 4.702 7.902 ( 0.000 0.000 4.702) 4.702 8.049 ( -0.000 -0.000 -2.263) 2.263 8.049 ( 0.000 0.000 -2.263) 2.263 8.679 ( 0.000 0.000 -0.456) 0.456 8.679 ( 0.000 0.000 -0.456) 0.456 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.000 0.000 7.641) 7.641 1.313 ( 0.000 -0.000 7.641) 7.641 2.441 ( 0.000 0.000 15.832) 15.832 2.859 ( 0.000 0.000 -3.551) 3.551 2.859 ( 0.000 0.000 -3.551) 3.551 3.890 ( 0.000 0.000 0.603) 0.603 3.890 ( 0.000 0.000 0.603) 0.603 4.015 ( 0.000 -0.000 0.095) 0.095 4.557 ( 0.000 -0.000 0.697) 0.697 4.557 ( 0.000 0.000 0.697) 0.697 5.390 ( 0.000 0.000 -8.080) 8.080 5.675 ( 0.000 0.000 -1.159) 1.159 6.467 ( 0.000 0.000 1.370) 1.370 6.467 ( 0.000 0.000 1.370) 1.370 7.114 ( 0.000 0.000 -0.068) 0.068 7.114 ( 0.000 0.000 -0.068) 0.068 9.083 ( 0.000 0.000 1.684) 1.684 9.478 ( 0.000 0.000 0.197) 0.197 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 4.786 0.000 6.935) 8.426 1.559 ( 19.461 0.000 9.388) 21.607 2.170 ( -12.171 0.000 5.312) 13.280 2.915 ( 5.243 0.000 -3.246) 6.166 3.296 ( 27.359 0.000 2.317) 27.457 3.869 ( -1.924 0.000 0.270) 1.943 3.935 ( -4.572 0.000 1.804) 4.915 4.013 ( 8.229 0.000 -0.454) 8.241 4.562 ( 0.408 0.000 0.870) 0.961 4.603 ( 3.332 0.000 0.830) 3.434 5.244 ( -7.458 0.000 -5.069) 9.017 5.508 ( -9.948 0.000 0.221) 9.950 6.453 ( -1.328 0.000 1.244) 1.820 6.843 ( 25.998 0.000 -5.130) 26.499 7.089 ( -2.386 0.000 -0.065) 2.387 7.267 ( 11.627 0.000 -0.318) 11.632 9.054 ( -2.791 0.000 1.655) 3.245 9.411 ( -5.936 0.000 1.046) 6.028 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 9.213 0.000 5.211) 10.585 1.841 ( 3.557 0.000 18.040) 18.387 2.199 ( 16.924 0.000 -10.929) 20.146 3.062 ( 8.238 0.000 -2.372) 8.573 3.772 ( -0.040 0.000 2.698) 2.699 3.813 ( -3.269 0.000 -0.607) 3.325 3.816 ( 12.055 0.000 0.266) 12.058 4.211 ( 6.860 0.000 1.608) 7.046 4.570 ( 0.244 0.000 1.217) 1.242 4.638 ( -0.292 0.000 2.002) 2.023 5.236 ( 6.860 0.000 2.479) 7.294 5.431 ( 4.662 0.000 -6.640) 8.113 6.417 ( -1.928 0.000 0.911) 2.132 7.017 ( -4.476 0.000 -0.061) 4.476 7.331 ( 19.385 0.000 -2.821) 19.589 7.495 ( 9.612 0.000 -3.824) 10.345 8.971 ( -5.058 0.000 1.494) 5.274 9.261 ( -7.789 0.000 1.972) 8.035 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 12.918 0.000 3.236) 13.317 1.932 ( 7.460 0.000 7.906) 10.870 2.587 ( 17.067 0.000 -7.733) 18.738 3.218 ( 5.192 0.000 -0.972) 5.282 3.610 ( -8.107 0.000 -0.367) 8.116 3.758 ( -0.890 0.000 -1.830) 2.035 4.105 ( 5.087 0.000 -0.844) 5.157 4.274 ( 4.271 0.000 2.845) 5.132 4.564 ( -1.040 0.000 1.407) 1.750 4.617 ( -1.374 0.000 1.931) 2.370 5.485 ( 15.499 0.000 8.126) 17.500 5.666 ( 15.261 0.000 -7.348) 16.938 6.381 ( -1.259 0.000 0.491) 1.351 6.907 ( -6.007 0.000 -0.062) 6.007 7.604 ( 7.582 0.000 1.189) 7.674 7.711 ( 11.305 0.000 -7.226) 13.417 8.853 ( -6.007 0.000 1.001) 6.090 9.103 ( -7.299 0.000 1.876) 7.536 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 15.462 0.000 1.568) 15.541 2.151 ( 12.827 0.000 1.465) 12.910 2.862 ( 8.456 0.000 -4.788) 9.717 3.212 ( -5.990 0.000 -0.147) 5.992 3.469 ( -4.395 0.000 -1.355) 4.599 3.828 ( 7.665 0.000 -2.192) 7.972 4.027 ( -7.710 0.000 -2.110) 7.993 4.438 ( 7.318 0.000 1.177) 7.412 4.518 ( -3.581 0.000 1.220) 3.783 4.585 ( -1.597 0.000 1.066) 1.920 5.815 ( 15.068 0.000 10.472) 18.349 5.982 ( 13.945 0.000 -3.554) 14.391 6.374 ( 0.702 0.000 0.140) 0.716 6.773 ( -6.765 0.000 -0.072) 6.765 7.744 ( 6.690 0.000 -1.008) 6.765 7.900 ( 6.432 0.000 -5.103) 8.211 8.736 ( -4.813 0.000 0.172) 4.816 8.956 ( -6.890 0.000 1.150) 6.985 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 16.431 0.000 0.431) 16.437 2.435 ( 13.909 0.000 -1.397) 13.979 2.895 ( -5.129 0.000 -2.447) 5.683 3.008 ( -12.654 0.000 -0.282) 12.657 3.483 ( 5.741 0.000 -2.498) 6.261 3.847 ( -9.226 0.000 -2.361) 9.523 4.029 ( 10.559 0.000 -1.264) 10.634 4.411 ( -6.738 0.000 0.630) 6.767 4.534 ( 2.120 0.000 -0.117) 2.123 4.558 ( -0.857 0.000 0.436) 0.962 6.087 ( 10.798 0.000 8.634) 13.825 6.208 ( 6.896 0.000 2.256) 7.255 6.415 ( 3.242 0.000 -0.048) 3.242 6.632 ( -6.591 0.000 -0.090) 6.591 7.878 ( 5.711 0.000 -2.197) 6.119 7.980 ( 1.400 0.000 -4.243) 4.468 8.672 ( -0.881 0.000 -0.543) 1.035 8.816 ( -6.397 0.000 0.156) 6.398 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( -11.739 0.000 -2.041) 11.915 2.707 ( 11.739 0.000 -2.041) 11.915 2.710 ( -15.582 0.000 -0.163) 15.583 2.710 ( 15.582 0.000 -0.163) 15.583 3.652 ( -9.347 0.000 -2.538) 9.686 3.652 ( 9.347 0.000 -2.538) 9.686 4.241 ( -9.434 0.000 -0.245) 9.437 4.241 ( 9.434 0.000 -0.245) 9.437 4.550 ( -0.093 0.000 -0.080) 0.123 4.550 ( 0.093 0.000 -0.080) 0.123 6.243 ( -3.493 0.000 6.095) 7.025 6.243 ( 3.493 0.000 6.095) 7.025 6.506 ( -5.387 0.000 -0.100) 5.388 6.506 ( 5.387 0.000 -0.100) 5.388 7.966 ( -2.554 0.000 -3.265) 4.146 7.966 ( 2.554 0.000 -3.265) 4.146 8.705 ( -3.852 0.000 -0.596) 3.898 8.705 ( 3.852 0.000 -0.596) 3.898 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 9.592 9.592 11.446) 17.750 1.618 ( 12.316 12.316 6.773) 18.688 2.033 ( -6.634 -6.634 -0.324) 9.387 3.053 ( 7.837 7.837 -3.553) 11.639 3.515 ( 19.258 19.258 3.350) 27.440 3.858 ( -3.213 -3.213 3.942) 6.015 3.937 ( -0.921 -0.921 -3.017) 3.286 4.039 ( 5.354 5.354 1.203) 7.667 4.529 ( -2.895 -2.895 1.235) 4.277 4.640 ( 3.344 3.344 1.118) 4.860 5.177 ( -3.038 -3.038 -2.185) 4.820 5.422 ( -5.537 -5.537 -2.704) 8.284 6.578 ( 5.028 5.028 1.072) 7.191 6.975 ( 14.394 14.394 -5.096) 20.985 7.163 ( 2.623 2.623 -0.373) 3.728 7.287 ( 4.612 4.612 -1.342) 6.658 9.018 ( -3.371 -3.371 1.623) 5.036 9.346 ( -5.702 -5.702 1.590) 8.219 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 7.451 11.256 10.659) 17.199 1.827 ( 2.888 4.921 8.788) 10.478 2.188 ( 20.258 0.516 -8.882) 22.126 3.205 ( 7.314 9.597 -2.927) 12.416 3.741 ( -6.605 -2.155 2.731) 7.465 3.858 ( -1.175 5.673 -1.793) 6.065 3.947 ( 13.752 9.402 2.030) 16.782 4.195 ( 6.328 -1.183 1.626) 6.640 4.476 ( -1.753 -6.149 1.963) 6.689 4.699 ( 1.503 4.402 1.486) 4.883 5.209 ( 6.915 -1.711 3.890) 8.117 5.408 ( 6.127 -0.948 -8.273) 10.339 6.600 ( -1.190 14.212 0.729) 14.280 7.118 ( -4.217 8.773 0.551) 9.750 7.345 ( 16.478 1.387 -1.551) 16.609 7.461 ( 9.944 -2.614 -5.374) 11.601 8.922 ( -5.524 -4.420 1.469) 7.226 9.202 ( -7.453 -5.230 2.112) 9.347 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 10.848 1.485 7.060) 13.028 1.947 ( 9.571 14.265 2.694) 17.388 2.600 ( 17.487 1.584 -6.883) 18.859 3.349 ( 5.452 9.360 -1.408) 10.923 3.589 ( -7.445 -1.443 1.197) 7.678 3.776 ( -3.411 2.543 -2.622) 4.998 4.141 ( -0.790 1.604 -1.220) 2.165 4.302 ( 8.260 3.159 3.338) 9.452 4.452 ( -0.987 -6.488 0.876) 6.621 4.700 ( -1.085 5.042 1.549) 5.385 5.456 ( 15.460 -2.192 8.635) 17.843 5.650 ( 14.886 -0.897 -7.761) 16.812 6.567 ( -1.494 15.786 0.518) 15.865 7.007 ( -6.062 8.635 0.359) 10.556 7.581 ( 7.692 -1.851 0.503) 7.928 7.704 ( 11.738 -0.392 -6.498) 13.422 8.800 ( -5.906 -4.835 0.983) 7.696 9.053 ( -6.711 -4.449 1.875) 8.267 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 13.195 1.320 2.004) 13.411 2.206 ( 14.344 13.617 1.250) 19.817 2.883 ( 8.904 2.215 -4.727) 10.321 3.349 ( -6.389 11.275 -0.051) 12.960 3.459 ( -3.872 -0.885 -0.523) 4.006 3.801 ( 6.494 -2.086 -2.840) 7.388 4.027 ( -7.774 -0.175 -1.723) 7.965 4.413 ( -1.914 -5.933 0.852) 6.292 4.476 ( 5.788 2.365 0.358) 6.263 4.661 ( -2.532 4.596 1.249) 5.394 5.789 ( 15.304 -2.040 10.599) 18.727 5.951 ( 13.058 -2.192 -3.999) 13.831 6.551 ( 0.170 15.453 0.351) 15.458 6.876 ( -6.364 8.881 0.289) 10.929 7.729 ( 6.895 -0.956 -1.091) 7.046 7.894 ( 6.336 -0.370 -4.825) 7.973 8.692 ( -4.084 -4.082 0.201) 5.778 8.922 ( -6.090 -3.142 1.129) 6.945 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 13.542 1.731 0.508) 13.661 2.510 ( 14.145 10.098 -1.035) 17.411 2.931 ( -3.881 3.762 -1.813) 5.701 3.144 ( -11.993 11.317 0.016) 16.490 3.478 ( 5.830 -0.373 -2.598) 6.394 3.843 ( -8.997 -0.367 -2.228) 9.276 3.994 ( 10.010 -3.034 -1.683) 10.594 4.340 ( -5.120 -5.161 -0.109) 7.271 4.555 ( 1.863 1.575 -0.107) 2.442 4.607 ( -2.274 3.578 0.702) 4.298 6.060 ( 10.358 -2.120 8.618) 13.640 6.162 ( 6.500 -3.489 1.477) 7.523 6.578 ( 2.367 14.103 0.314) 14.304 6.750 ( -5.658 10.232 0.218) 11.694 7.863 ( 5.595 -1.030 -1.995) 6.029 7.969 ( 1.094 -0.767 -4.054) 4.269 8.647 ( 0.017 -2.385 -0.476) 2.432 8.797 ( -5.789 -1.742 0.142) 6.047 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -5.852 0.728 -1.191) 6.016 2.667 ( 5.852 0.728 -1.191) 6.016 2.898 ( -8.604 12.333 -0.257) 15.040 2.898 ( 8.604 12.333 -0.257) 15.040 3.648 ( -9.370 -0.255 -2.606) 9.729 3.648 ( 9.370 -0.255 -2.606) 9.729 4.195 ( -8.696 -3.870 -0.777) 9.550 4.195 ( 8.696 -3.870 -0.777) 9.550 4.576 ( -0.819 2.139 0.098) 2.293 4.576 ( 0.819 2.139 0.098) 2.293 6.202 ( -2.777 -3.213 5.598) 7.026 6.202 ( 2.777 -3.213 5.598) 7.026 6.646 ( -4.178 12.186 0.267) 12.885 6.646 ( 4.178 12.186 0.267) 12.885 7.950 ( -2.674 -1.169 -3.021) 4.200 7.950 ( 2.674 -1.169 -3.021) 4.200 8.691 ( -4.003 -1.259 -0.562) 4.234 8.691 ( 4.003 -1.259 -0.562) 4.234 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 4.261 4.261 10.701) 12.281 2.156 ( 12.233 12.233 5.293) 18.091 2.294 ( 14.278 14.278 -9.742) 22.420 3.363 ( 5.836 5.836 -2.305) 8.570 3.670 ( -4.370 -4.370 0.680) 6.218 3.958 ( 0.508 0.508 -0.409) 0.827 4.132 ( 4.255 4.255 0.261) 6.022 4.222 ( 6.867 6.867 3.090) 10.192 4.377 ( -2.936 -2.936 0.970) 4.264 4.795 ( 3.839 3.839 1.451) 5.620 5.222 ( 4.626 4.626 6.871) 9.487 5.454 ( 6.459 6.459 -9.574) 13.232 6.853 ( 7.898 7.898 0.965) 11.211 7.295 ( -0.759 -0.759 3.136) 3.314 7.362 ( 7.158 7.158 -0.973) 10.170 7.500 ( 8.122 8.122 -7.914) 13.948 8.803 ( -6.601 -6.601 1.298) 9.425 9.070 ( -6.858 -6.858 2.137) 9.932 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 11.536 5.614 4.992) 13.766 2.327 ( 8.215 17.431 3.102) 19.517 2.675 ( 17.517 6.541 -6.596) 19.828 3.467 ( 3.320 1.270 2.065) 4.111 3.578 ( -3.147 0.430 -3.374) 4.633 3.875 ( -6.756 5.441 -0.593) 8.694 4.132 ( -3.422 -2.104 0.903) 4.117 4.332 ( -1.169 -3.578 -1.002) 3.895 4.394 ( 7.086 3.286 0.695) 7.842 4.824 ( -0.972 6.687 1.360) 6.893 5.426 ( 13.998 -0.025 8.772) 16.519 5.671 ( 12.962 3.906 -6.795) 15.147 6.933 ( 1.070 17.161 0.933) 17.220 7.183 ( -6.155 5.419 1.142) 8.280 7.574 ( 9.769 3.428 -0.868) 10.389 7.716 ( 10.836 2.199 -5.135) 12.191 8.667 ( -5.968 -7.455 0.817) 9.585 8.938 ( -5.579 -6.112 1.784) 8.466 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 14.061 6.113 1.801) 15.438 2.523 ( 10.379 14.157 1.975) 17.665 2.970 ( 10.082 6.689 -4.668) 12.968 3.434 ( -2.948 -1.430 1.280) 3.518 3.579 ( -3.350 8.286 -0.732) 8.967 3.768 ( 0.920 -0.486 -3.095) 3.265 4.015 ( -7.205 -1.034 -0.298) 7.285 4.295 ( -2.333 -5.211 -1.885) 6.013 4.519 ( 4.588 1.391 0.045) 4.795 4.774 ( -3.436 6.550 1.056) 7.471 5.742 ( 14.944 -2.623 9.258) 17.774 5.928 ( 10.664 0.762 -2.946) 11.090 6.938 ( -0.072 20.046 0.931) 20.068 7.069 ( -4.624 7.561 0.650) 8.887 7.750 ( 7.145 4.517 -1.047) 8.518 7.900 ( 6.167 1.403 -4.225) 7.606 8.575 ( -2.416 -6.856 0.222) 7.272 8.837 ( -4.318 -4.687 1.047) 6.458 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 12.525 5.186 0.601) 13.570 2.724 ( 7.135 8.447 -0.604) 11.074 3.066 ( 0.850 9.016 0.110) 9.056 3.388 ( -10.144 9.947 1.259) 14.263 3.475 ( 5.505 0.525 -3.362) 6.471 3.835 ( -7.404 -0.430 -1.602) 7.587 3.917 ( 7.685 -4.066 -2.501) 9.047 4.227 ( -4.561 -5.732 -1.844) 7.553 4.588 ( 2.298 1.676 -0.134) 2.847 4.696 ( -3.685 5.277 0.666) 6.470 6.004 ( 9.624 -3.603 7.985) 13.014 6.093 ( 5.038 -2.340 0.975) 5.640 6.940 ( 0.319 19.277 0.871) 19.299 6.994 ( -2.645 11.525 0.468) 11.833 7.873 ( 4.665 3.292 -1.391) 5.877 7.967 ( 0.628 1.175 -3.554) 3.796 8.577 ( 2.370 -4.256 -0.322) 4.882 8.748 ( -4.418 -2.924 0.131) 5.299 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( -7.344 3.803 -0.681) 8.299 2.718 ( 7.344 3.803 -0.681) 8.299 3.167 ( -9.416 11.802 1.016) 15.132 3.167 ( 9.416 11.802 1.016) 15.132 3.648 ( -9.348 0.408 -2.642) 9.722 3.648 ( 9.348 0.408 -2.642) 9.722 4.097 ( -7.890 -5.475 -1.988) 9.807 4.097 ( 7.890 -5.475 -1.988) 9.807 4.632 ( -2.396 3.431 0.193) 4.190 4.632 ( 2.396 3.431 0.193) 4.190 6.127 ( -2.054 -3.827 4.905) 6.552 6.127 ( 2.054 -3.827 4.905) 6.552 6.955 ( -1.215 16.022 0.639) 16.081 6.955 ( 1.215 16.022 0.639) 16.081 7.946 ( -2.359 1.645 -2.381) 3.734 7.946 ( 2.359 1.645 -2.381) 3.734 8.653 ( -4.493 -2.397 -0.446) 5.112 8.653 ( 4.493 -2.397 -0.446) 5.112 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 11.697 11.697 3.075) 16.826 2.587 ( 8.407 8.407 3.292) 12.337 2.901 ( 13.806 13.806 -6.600) 20.610 3.450 ( -2.201 -2.201 5.314) 6.158 3.597 ( 1.586 1.586 -6.745) 7.108 3.906 ( -3.362 -3.362 0.046) 4.755 4.074 ( -3.438 -3.438 3.444) 5.959 4.263 ( -3.332 -3.332 -5.052) 6.909 4.462 ( 3.737 3.737 -0.307) 5.294 4.938 ( 2.834 2.834 1.218) 4.189 5.485 ( 6.546 6.546 6.770) 11.468 5.815 ( 8.822 8.822 -2.565) 12.737 7.193 ( -2.498 -2.498 0.854) 3.634 7.215 ( 9.221 9.221 1.525) 13.130 7.747 ( 10.776 10.776 -1.226) 15.288 7.813 ( 7.070 7.070 -3.891) 10.729 8.513 ( -6.732 -6.732 0.452) 9.531 8.819 ( -4.941 -4.941 1.481) 7.143 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 12.852 10.242 1.871) 16.540 2.741 ( 6.866 7.172 1.754) 10.083 3.162 ( 9.559 10.833 -4.325) 15.081 3.399 ( -1.292 -2.002 2.446) 3.415 3.648 ( 2.320 -0.071 -3.757) 4.416 3.776 ( -6.945 -0.605 -0.731) 7.010 3.978 ( -5.788 -2.815 2.551) 6.923 4.187 ( -3.974 -5.522 -5.370) 8.668 4.552 ( 4.510 2.583 -0.742) 5.250 4.926 ( -3.294 7.249 0.905) 8.014 5.688 ( 11.599 -1.697 5.728) 13.048 5.984 ( 6.529 3.812 0.869) 7.610 7.153 ( -0.500 1.535 0.356) 1.653 7.328 ( 2.326 16.370 1.633) 16.615 7.937 ( 6.744 11.557 -0.496) 13.389 7.970 ( 6.376 6.127 -3.585) 9.542 8.422 ( -1.020 -7.292 0.181) 7.365 8.737 ( -3.123 -4.801 0.845) 5.789 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( 10.222 7.627 1.176) 12.808 2.853 ( 2.582 4.537 -0.532) 5.247 3.244 ( 1.292 6.362 2.453) 6.939 3.483 ( 7.151 2.317 -2.753) 8.005 3.537 ( -8.715 2.390 -0.327) 9.043 3.802 ( 4.189 -3.805 -2.441) 6.163 3.844 ( -4.780 -2.324 -0.502) 5.339 4.094 ( -5.142 -7.109 -4.390) 9.810 4.641 ( 4.106 3.935 -0.416) 5.703 4.833 ( -5.090 7.649 0.575) 9.206 5.912 ( 9.065 -4.657 5.193) 11.438 6.069 ( 1.533 -0.651 3.043) 3.469 7.181 ( 3.008 6.664 0.251) 7.316 7.329 ( -1.998 17.236 1.381) 17.407 8.025 ( 2.062 8.031 -0.820) 8.332 8.046 ( 1.445 9.165 -2.263) 9.550 8.478 ( 5.289 -4.838 -0.240) 7.172 8.676 ( -3.144 -4.051 0.083) 5.129 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( -6.004 4.825 -0.058) 7.703 2.811 ( 6.004 4.825 -0.058) 7.703 3.340 ( -7.834 4.568 1.644) 9.216 3.340 ( 7.834 4.568 1.644) 9.216 3.667 ( -8.497 1.101 -1.965) 8.790 3.667 ( 8.497 1.101 -1.965) 8.790 3.966 ( -7.150 -7.107 -3.619) 10.711 3.966 ( 7.150 -7.107 -3.619) 10.711 4.730 ( -4.590 6.110 0.144) 7.643 4.730 ( 4.590 6.110 0.144) 7.643 6.047 ( -3.720 -3.872 4.382) 6.930 6.047 ( 3.720 -3.872 4.382) 6.930 7.260 ( -4.080 12.749 0.728) 13.406 7.260 ( 4.080 12.749 0.728) 13.406 8.051 ( -0.692 8.444 -1.292) 8.570 8.051 ( 0.692 8.444 -1.292) 8.570 8.592 ( -5.011 -3.385 -0.353) 6.058 8.592 ( 5.011 -3.385 -0.353) 6.058 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 10.196 10.196 1.781) 14.529 2.858 ( 4.588 4.588 1.146) 6.588 3.346 ( -1.932 -1.932 3.743) 4.635 3.381 ( 8.791 8.791 -5.749) 13.697 3.633 ( -1.381 -1.381 -2.961) 3.547 3.712 ( -4.354 -4.354 -1.400) 6.315 3.895 ( -4.887 -4.887 3.623) 7.804 4.064 ( -6.073 -6.073 -6.776) 10.940 4.637 ( 5.182 5.182 -0.951) 7.390 5.027 ( 1.473 1.473 0.723) 2.206 5.707 ( 3.922 3.922 4.489) 7.135 6.048 ( 1.708 1.708 3.103) 3.932 7.195 ( 3.639 3.639 -0.068) 5.147 7.591 ( 8.404 8.404 2.089) 12.068 8.076 ( 3.527 3.527 -2.119) 5.419 8.197 ( 10.159 10.159 -0.961) 14.399 8.321 ( -0.228 -0.228 0.403) 0.516 8.642 ( -4.173 -4.173 0.341) 5.912 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 6.873 6.869 1.388) 9.815 2.927 ( 1.462 2.665 -0.030) 3.040 3.313 ( 0.227 1.067 2.879) 3.079 3.527 ( -7.279 -2.303 0.061) 7.634 3.550 ( 6.543 3.356 -4.830) 8.798 3.706 ( 3.546 -4.570 -3.623) 6.825 3.787 ( -5.322 -3.513 2.336) 6.791 3.940 ( -5.904 -7.250 -6.607) 11.448 4.753 ( 5.862 6.477 -0.305) 8.741 4.989 ( -4.314 6.479 0.571) 7.805 5.831 ( 6.982 -2.731 4.435) 8.711 6.044 ( -2.121 -2.082 4.126) 5.086 7.318 ( 7.863 7.519 -0.095) 10.880 7.646 ( -3.401 13.521 1.582) 14.032 8.122 ( 3.679 0.308 -1.039) 3.835 8.306 ( 0.095 11.978 0.660) 11.997 8.424 ( 6.856 1.811 -0.620) 7.119 8.577 ( -1.862 -5.391 -0.497) 5.726 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -3.500 3.661 0.346) 5.077 2.903 ( 3.500 3.661 0.346) 5.077 3.380 ( -5.848 0.086 1.217) 5.974 3.380 ( 5.848 0.086 1.217) 5.974 3.674 ( -5.489 -0.749 -0.839) 5.603 3.674 ( 5.489 -0.749 -0.839) 5.603 3.815 ( -6.034 -6.691 -5.379) 10.494 3.815 ( 6.034 -6.691 -5.379) 10.494 4.877 ( -5.941 7.517 0.309) 9.586 4.877 ( 5.941 7.517 0.309) 9.586 5.964 ( -5.368 -4.051 4.455) 8.067 5.964 ( 5.368 -4.051 4.455) 8.067 7.500 ( -8.982 11.188 0.452) 14.354 7.500 ( 8.982 11.188 0.452) 14.354 8.233 ( -5.711 5.967 0.323) 8.266 8.233 ( 5.711 5.967 0.323) 8.266 8.534 ( -3.342 -0.685 -0.735) 3.490 8.534 ( 3.342 -0.685 -0.735) 3.490 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 3.620 3.620 1.034) 5.223 2.962 ( 0.648 0.648 0.116) 0.924 3.325 ( 0.817 0.817 1.785) 2.126 3.452 ( -4.315 -4.315 -0.357) 6.112 3.619 ( 2.477 2.477 -5.509) 6.529 3.638 ( -1.230 -1.230 -2.136) 2.755 3.713 ( -2.938 -2.938 1.898) 4.568 3.810 ( -5.153 -5.153 -7.368) 10.363 4.894 ( 6.715 6.715 0.222) 9.498 5.067 ( 0.568 0.568 0.521) 0.957 5.816 ( 1.518 1.518 4.755) 5.218 5.978 ( -4.116 -4.116 4.700) 7.481 7.509 ( 10.739 10.739 -0.086) 15.188 7.876 ( 4.936 4.936 2.254) 7.335 8.048 ( -1.728 -1.728 -1.173) 2.711 8.391 ( -6.534 -6.534 2.438) 9.557 8.541 ( 4.918 4.918 -1.993) 7.236 8.542 ( 5.968 5.968 -0.538) 8.458 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -1.336 1.271 0.370) 1.881 2.954 ( 1.336 1.271 0.370) 1.881 3.368 ( -3.351 -0.860 0.265) 3.470 3.368 ( 3.351 -0.860 0.265) 3.470 3.634 ( -1.208 -2.510 -0.448) 2.821 3.634 ( 1.208 -2.510 -0.448) 2.821 3.721 ( -3.406 -2.237 -5.967) 7.225 3.721 ( 3.406 -2.237 -5.967) 7.225 5.018 ( -4.747 5.410 0.508) 7.215 5.018 ( 4.747 5.410 0.508) 7.215 5.884 ( -4.457 -3.293 4.921) 7.411 5.884 ( 4.457 -3.293 4.921) 7.411 7.744 ( -11.087 12.190 0.440) 16.484 7.744 ( 11.087 12.190 0.440) 16.484 8.202 ( -10.365 -7.406 0.800) 12.764 8.202 ( 10.365 -7.406 0.800) 12.764 8.607 ( -0.345 5.307 -0.633) 5.356 8.607 ( 0.345 5.307 -0.633) 5.356 ======================= 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 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 0.000 0.000 0.241) 0.241 2.965 ( 0.000 0.000 0.241) 0.241 3.357 ( 0.000 0.000 -0.422) 0.422 3.357 ( 0.000 0.000 -0.422) 0.422 3.604 ( 0.000 0.000 -0.478) 0.478 3.604 ( 0.000 0.000 -0.478) 0.478 3.701 ( 0.000 0.000 -5.653) 5.653 3.701 ( 0.000 0.000 -5.653) 5.653 5.079 ( 0.000 0.000 0.532) 0.532 5.079 ( 0.000 0.000 0.532) 0.532 5.846 ( 0.000 0.000 5.209) 5.209 5.846 ( 0.000 0.000 5.209) 5.209 7.981 ( -0.000 -0.000 2.244) 2.244 7.981 ( -0.000 -0.000 2.244) 2.244 8.011 ( -0.000 -0.000 -1.094) 1.094 8.011 ( 0.000 0.000 -1.094) 1.094 8.669 ( 0.000 0.000 -0.347) 0.347 8.669 ( 0.000 0.000 -0.347) 0.347 =================== 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 10.0 360.833 360.833 688.693 0.000 0.000 0.000 3/18144 20.0 206.713 206.713 262.908 0.000 0.000 0.000 3/18144 30.0 103.577 103.577 76.064 0.000 0.000 0.000 3/18144 40.0 58.639 58.639 34.816 0.000 0.000 0.000 3/18144 50.0 38.280 38.280 20.641 0.000 0.000 0.000 3/18144 60.0 27.513 27.513 14.245 0.000 0.000 0.000 3/18144 70.0 21.148 21.148 10.797 0.000 0.000 0.000 3/18144 80.0 17.065 17.065 8.696 0.000 0.000 0.000 3/18144 90.0 14.275 14.275 7.299 0.000 0.000 0.000 3/18144 100.0 12.267 12.267 6.307 0.000 0.000 0.000 3/18144 110.0 10.762 10.762 5.566 0.000 0.000 0.000 3/18144 120.0 9.596 9.596 4.990 0.000 0.000 0.000 3/18144 130.0 8.665 8.665 4.530 0.000 0.000 0.000 3/18144 140.0 7.906 7.906 4.152 0.000 0.000 0.000 3/18144 150.0 7.275 7.275 3.836 0.000 0.000 0.000 3/18144 160.0 6.741 6.741 3.568 0.000 0.000 0.000 3/18144 170.0 6.284 6.284 3.336 0.000 0.000 0.000 3/18144 180.0 5.887 5.887 3.134 0.000 0.000 0.000 3/18144 190.0 5.540 5.540 2.956 0.000 0.000 0.000 3/18144 200.0 5.233 5.233 2.798 0.000 0.000 0.000 3/18144 210.0 4.959 4.959 2.657 0.000 0.000 0.000 3/18144 220.0 4.714 4.714 2.529 0.000 0.000 0.000 3/18144 230.0 4.492 4.492 2.414 0.000 0.000 0.000 3/18144 240.0 4.291 4.291 2.309 0.000 0.000 0.000 3/18144 250.0 4.108 4.108 2.213 0.000 0.000 0.000 3/18144 260.0 3.941 3.941 2.125 0.000 0.000 0.000 3/18144 270.0 3.786 3.786 2.044 0.000 0.000 0.000 3/18144 280.0 3.644 3.644 1.969 0.000 0.000 0.000 3/18144 290.0 3.513 3.513 1.899 0.000 0.000 0.000 3/18144 300.0 3.390 3.390 1.834 0.000 0.000 0.000 3/18144 310.0 3.276 3.276 1.773 0.000 0.000 0.000 3/18144 320.0 3.170 3.170 1.717 0.000 0.000 0.000 3/18144 330.0 3.071 3.071 1.664 0.000 0.000 0.000 3/18144 340.0 2.977 2.977 1.614 0.000 0.000 0.000 3/18144 350.0 2.890 2.890 1.567 0.000 0.000 0.000 3/18144 360.0 2.807 2.807 1.523 0.000 0.000 0.000 3/18144 370.0 2.729 2.729 1.481 0.000 0.000 0.000 3/18144 380.0 2.656 2.656 1.442 0.000 0.000 0.000 3/18144 390.0 2.586 2.586 1.404 0.000 0.000 0.000 3/18144 400.0 2.520 2.520 1.369 0.000 0.000 0.000 3/18144 410.0 2.457 2.457 1.335 0.000 0.000 0.000 3/18144 420.0 2.397 2.397 1.303 0.000 0.000 0.000 3/18144 430.0 2.341 2.341 1.272 0.000 0.000 0.000 3/18144 440.0 2.286 2.286 1.243 0.000 0.000 0.000 3/18144 450.0 2.235 2.235 1.215 0.000 0.000 0.000 3/18144 460.0 2.185 2.185 1.189 0.000 0.000 0.000 3/18144 470.0 2.138 2.138 1.163 0.000 0.000 0.000 3/18144 480.0 2.093 2.093 1.139 0.000 0.000 0.000 3/18144 490.0 2.050 2.050 1.115 0.000 0.000 0.000 3/18144 500.0 2.008 2.008 1.093 0.000 0.000 0.000 3/18144 510.0 1.968 1.968 1.071 0.000 0.000 0.000 3/18144 520.0 1.930 1.930 1.051 0.000 0.000 0.000 3/18144 530.0 1.893 1.893 1.031 0.000 0.000 0.000 3/18144 540.0 1.858 1.858 1.011 0.000 0.000 0.000 3/18144 550.0 1.824 1.824 0.993 0.000 0.000 0.000 3/18144 560.0 1.791 1.791 0.975 0.000 0.000 0.000 3/18144 570.0 1.759 1.759 0.958 0.000 0.000 0.000 3/18144 580.0 1.729 1.729 0.941 0.000 0.000 0.000 3/18144 590.0 1.699 1.699 0.925 0.000 0.000 0.000 3/18144 600.0 1.670 1.670 0.910 0.000 0.000 0.000 3/18144 610.0 1.643 1.643 0.895 0.000 0.000 0.000 3/18144 620.0 1.616 1.616 0.880 0.000 0.000 0.000 3/18144 630.0 1.590 1.590 0.866 0.000 0.000 0.000 3/18144 640.0 1.565 1.565 0.853 0.000 0.000 0.000 3/18144 650.0 1.541 1.541 0.840 0.000 0.000 0.000 3/18144 660.0 1.518 1.518 0.827 0.000 0.000 0.000 3/18144 670.0 1.495 1.495 0.814 0.000 0.000 0.000 3/18144 680.0 1.473 1.473 0.802 0.000 0.000 0.000 3/18144 690.0 1.451 1.451 0.791 0.000 0.000 0.000 3/18144 700.0 1.430 1.430 0.779 0.000 0.000 0.000 3/18144 710.0 1.410 1.410 0.768 0.000 0.000 0.000 3/18144 720.0 1.391 1.391 0.758 0.000 0.000 0.000 3/18144 730.0 1.371 1.371 0.747 0.000 0.000 0.000 3/18144 740.0 1.353 1.353 0.737 0.000 0.000 0.000 3/18144 750.0 1.335 1.335 0.727 0.000 0.000 0.000 3/18144 760.0 1.317 1.317 0.718 0.000 0.000 0.000 3/18144 770.0 1.300 1.300 0.708 0.000 0.000 0.000 3/18144 780.0 1.283 1.283 0.699 0.000 0.000 0.000 3/18144 790.0 1.267 1.267 0.691 0.000 0.000 0.000 3/18144 800.0 1.251 1.251 0.682 0.000 0.000 0.000 3/18144 810.0 1.235 1.235 0.673 0.000 0.000 0.000 3/18144 820.0 1.220 1.220 0.665 0.000 0.000 0.000 3/18144 830.0 1.206 1.206 0.657 0.000 0.000 0.000 3/18144 840.0 1.191 1.191 0.649 0.000 0.000 0.000 3/18144 850.0 1.177 1.177 0.642 0.000 0.000 0.000 3/18144 860.0 1.163 1.163 0.634 0.000 0.000 0.000 3/18144 870.0 1.150 1.150 0.627 0.000 0.000 0.000 3/18144 880.0 1.137 1.137 0.620 0.000 0.000 0.000 3/18144 890.0 1.124 1.124 0.613 0.000 0.000 0.000 3/18144 900.0 1.112 1.112 0.606 0.000 0.000 0.000 3/18144 910.0 1.099 1.099 0.599 0.000 0.000 0.000 3/18144 920.0 1.087 1.087 0.593 0.000 0.000 0.000 3/18144 930.0 1.076 1.076 0.586 0.000 0.000 0.000 3/18144 940.0 1.064 1.064 0.580 0.000 0.000 0.000 3/18144 950.0 1.053 1.053 0.574 0.000 0.000 0.000 3/18144 960.0 1.042 1.042 0.568 0.000 0.000 0.000 3/18144 970.0 1.031 1.031 0.562 0.000 0.000 0.000 3/18144 980.0 1.021 1.021 0.557 0.000 0.000 0.000 3/18144 990.0 1.010 1.010 0.551 0.000 0.000 0.000 3/18144 1000.0 1.000 1.000 0.545 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 2026-01-07 20:29:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|